Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/530559/Gau-28211.inp" -scrdir="/scratch/webmo-13362/530559/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28212. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C8H13F3 C Isomer 1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 F 9 B9 5 A8 6 D7 0 F 9 B10 5 A9 6 D8 0 F 9 B11 5 A10 6 D9 0 H 5 B12 6 A11 1 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.53749 B2 1.53442 B3 1.53468 B4 1.54035 B5 1.53846 B6 1.11524 B7 1.11595 B8 1.53886 B9 1.39018 B10 1.39341 B11 1.39347 B12 1.11875 B13 1.11652 B14 1.11568 B15 1.11444 B16 1.11682 B17 1.11562 B18 1.11626 B19 1.11621 B20 1.53822 B21 1.11439 B22 1.114 B23 1.11437 A1 111.27923 A2 111.00594 A3 113.34538 A4 110.31476 A5 109.99725 A6 107.90866 A7 113.74853 A8 113.70633 A9 111.17309 A10 111.14666 A11 107.13735 A12 107.90875 A13 110.02329 A14 109.82694 A15 109.62713 A16 109.46247 A17 110.01254 A18 108.5337 A19 110.7501 A20 111.18552 A21 111.35117 A22 111.18339 D1 56.36064 D2 -54.82644 D3 -55.81032 D4 178.55192 D5 -65.90855 D6 77.10941 D7 -63.66816 D8 57.05795 D9 175.65458 D10 -167.92021 D11 65.47067 D12 -179.00781 D13 -65.85659 D14 177.69436 D15 65.04949 D16 -177.52399 D17 63.52843 D18 -178.94281 D19 -58.8626 D20 61.27169 D21 -178.5312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 estimate D2E/DX2 ! ! R2 R(1,6) 1.5385 estimate D2E/DX2 ! ! R3 R(1,20) 1.1162 estimate D2E/DX2 ! ! R4 R(1,21) 1.5382 estimate D2E/DX2 ! ! R5 R(2,3) 1.5344 estimate D2E/DX2 ! ! R6 R(2,18) 1.1156 estimate D2E/DX2 ! ! R7 R(2,19) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5347 estimate D2E/DX2 ! ! R9 R(3,16) 1.1144 estimate D2E/DX2 ! ! R10 R(3,17) 1.1168 estimate D2E/DX2 ! ! R11 R(4,5) 1.5404 estimate D2E/DX2 ! ! R12 R(4,14) 1.1165 estimate D2E/DX2 ! ! R13 R(4,15) 1.1157 estimate D2E/DX2 ! ! R14 R(5,6) 1.5411 estimate D2E/DX2 ! ! R15 R(5,9) 1.5389 estimate D2E/DX2 ! ! R16 R(5,13) 1.1187 estimate D2E/DX2 ! ! R17 R(6,7) 1.1152 estimate D2E/DX2 ! ! R18 R(6,8) 1.1159 estimate D2E/DX2 ! ! R19 R(9,10) 1.3902 estimate D2E/DX2 ! ! R20 R(9,11) 1.3934 estimate D2E/DX2 ! ! R21 R(9,12) 1.3935 estimate D2E/DX2 ! ! R22 R(21,22) 1.1144 estimate D2E/DX2 ! ! R23 R(21,23) 1.114 estimate D2E/DX2 ! ! R24 R(21,24) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.3148 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.5337 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.7501 estimate D2E/DX2 ! ! A4 A(6,1,20) 108.9844 estimate D2E/DX2 ! ! A5 A(6,1,21) 110.8749 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.2884 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2792 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4625 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.0125 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.2529 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.637 estimate D2E/DX2 ! ! A12 A(18,2,19) 107.1001 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0059 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.8269 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.6271 estimate D2E/DX2 ! ! A16 A(4,3,16) 110.2803 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.685 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.3035 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.3454 estimate D2E/DX2 ! ! A20 A(3,4,14) 107.9087 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.0233 estimate D2E/DX2 ! ! A22 A(5,4,14) 108.5956 estimate D2E/DX2 ! ! A23 A(5,4,15) 110.4235 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.2544 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.081 estimate D2E/DX2 ! ! A26 A(4,5,9) 113.6643 estimate D2E/DX2 ! ! A27 A(4,5,13) 107.1173 estimate D2E/DX2 ! ! A28 A(6,5,9) 113.7485 estimate D2E/DX2 ! ! A29 A(6,5,13) 107.1374 estimate D2E/DX2 ! ! A30 A(9,5,13) 104.5118 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.9597 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.9973 estimate D2E/DX2 ! ! A33 A(1,6,8) 107.9087 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.0207 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.3518 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.2813 estimate D2E/DX2 ! ! A37 A(5,9,10) 113.7063 estimate D2E/DX2 ! ! A38 A(5,9,11) 111.1731 estimate D2E/DX2 ! ! A39 A(5,9,12) 111.1467 estimate D2E/DX2 ! ! A40 A(10,9,11) 106.9194 estimate D2E/DX2 ! ! A41 A(10,9,12) 106.8969 estimate D2E/DX2 ! ! A42 A(11,9,12) 106.617 estimate D2E/DX2 ! ! A43 A(1,21,22) 111.1855 estimate D2E/DX2 ! ! A44 A(1,21,23) 111.3512 estimate D2E/DX2 ! ! A45 A(1,21,24) 111.1834 estimate D2E/DX2 ! ! A46 A(22,21,23) 107.7218 estimate D2E/DX2 ! ! A47 A(22,21,24) 107.4428 estimate D2E/DX2 ! ! A48 A(23,21,24) 107.7725 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.8103 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 65.0495 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -177.524 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 63.5284 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -175.6118 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -58.1852 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -178.9428 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -58.083 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 59.3435 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.4686 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.5519 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.9086 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -64.5963 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 59.487 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 175.0265 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 177.5283 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -58.3884 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 57.1512 estimate D2E/DX2 ! ! D19 D(2,1,21,22) -58.8626 estimate D2E/DX2 ! ! D20 D(2,1,21,23) 61.2717 estimate D2E/DX2 ! ! D21 D(2,1,21,24) -178.5312 estimate D2E/DX2 ! ! D22 D(6,1,21,22) 178.3294 estimate D2E/DX2 ! ! D23 D(6,1,21,23) -61.5363 estimate D2E/DX2 ! ! D24 D(6,1,21,24) 58.6608 estimate D2E/DX2 ! ! D25 D(20,1,21,22) 59.4261 estimate D2E/DX2 ! ! D26 D(20,1,21,23) 179.5604 estimate D2E/DX2 ! ! D27 D(20,1,21,24) -60.2425 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 56.3606 estimate D2E/DX2 ! ! D29 D(1,2,3,16) -65.8566 estimate D2E/DX2 ! ! D30 D(1,2,3,17) 177.6944 estimate D2E/DX2 ! ! D31 D(18,2,3,4) -64.6221 estimate D2E/DX2 ! ! D32 D(18,2,3,16) 173.1607 estimate D2E/DX2 ! ! D33 D(18,2,3,17) 56.7116 estimate D2E/DX2 ! ! D34 D(19,2,3,4) 178.2925 estimate D2E/DX2 ! ! D35 D(19,2,3,16) 56.0752 estimate D2E/DX2 ! ! D36 D(19,2,3,17) -60.3738 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -54.8264 estimate D2E/DX2 ! ! D38 D(2,3,4,14) 65.4707 estimate D2E/DX2 ! ! D39 D(2,3,4,15) -179.0078 estimate D2E/DX2 ! ! D40 D(16,3,4,5) 67.1268 estimate D2E/DX2 ! ! D41 D(16,3,4,14) -172.5761 estimate D2E/DX2 ! ! D42 D(16,3,4,15) -57.0546 estimate D2E/DX2 ! ! D43 D(17,3,4,5) -176.1262 estimate D2E/DX2 ! ! D44 D(17,3,4,14) -55.8291 estimate D2E/DX2 ! ! D45 D(17,3,4,15) 59.6925 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 51.5977 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -77.3315 estimate D2E/DX2 ! ! D48 D(3,4,5,13) 167.7566 estimate D2E/DX2 ! ! D49 D(14,4,5,6) -68.3087 estimate D2E/DX2 ! ! D50 D(14,4,5,9) 162.7622 estimate D2E/DX2 ! ! D51 D(14,4,5,13) 47.8502 estimate D2E/DX2 ! ! D52 D(15,4,5,6) 175.561 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 46.6319 estimate D2E/DX2 ! ! D54 D(15,4,5,13) -68.28 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -51.7739 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -175.8446 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 68.3545 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 77.1094 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -46.9613 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -162.7622 estimate D2E/DX2 ! ! D61 D(13,5,6,1) -167.9202 estimate D2E/DX2 ! ! D62 D(13,5,6,7) 68.0091 estimate D2E/DX2 ! ! D63 D(13,5,6,8) -47.7919 estimate D2E/DX2 ! ! D64 D(4,5,9,10) 63.3709 estimate D2E/DX2 ! ! D65 D(4,5,9,11) -175.903 estimate D2E/DX2 ! ! D66 D(4,5,9,12) -57.3063 estimate D2E/DX2 ! ! D67 D(6,5,9,10) -63.6682 estimate D2E/DX2 ! ! D68 D(6,5,9,11) 57.0579 estimate D2E/DX2 ! ! D69 D(6,5,9,12) 175.6546 estimate D2E/DX2 ! ! D70 D(13,5,9,10) 179.8179 estimate D2E/DX2 ! ! D71 D(13,5,9,11) -59.456 estimate D2E/DX2 ! ! D72 D(13,5,9,12) 59.1407 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537488 3 6 0 1.429804 0.000000 2.094348 4 6 0 2.230458 1.192777 1.554447 5 6 0 2.248207 1.269925 0.016130 6 6 0 0.810741 1.193432 -0.534119 7 1 0 0.829241 1.173534 -1.649030 8 1 0 0.274284 2.128835 -0.246763 9 6 0 3.217373 0.271587 -0.641235 10 9 0 2.888187 -1.059669 -0.413194 11 9 0 3.260785 0.447662 -2.022789 12 9 0 4.518115 0.452688 -0.175369 13 1 0 2.653195 2.275997 -0.258457 14 1 0 1.765644 2.126678 1.952434 15 1 0 3.271430 1.166839 1.954994 16 1 0 1.937650 -0.956671 1.831954 17 1 0 1.397914 0.042319 3.209915 18 1 0 -0.539548 0.902956 1.909202 19 1 0 -0.551359 -0.892250 1.919502 20 1 0 0.471752 -0.947365 -0.354803 21 6 0 -1.438195 0.026540 -0.544979 22 1 0 -2.021472 -0.852219 -0.185219 23 1 0 -1.977282 0.946476 -0.222322 24 1 0 -1.447233 0.000068 -1.659000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537488 0.000000 3 C 2.535870 1.534416 0.000000 4 C 2.968832 2.529417 1.534685 0.000000 5 C 2.582132 2.996945 2.569336 1.540352 0.000000 6 C 1.538461 2.524507 2.952348 2.525412 1.541082 7 H 2.187263 3.495528 3.968720 3.496576 2.189866 8 H 2.160570 2.791186 3.368674 2.819074 2.168689 9 C 3.291874 3.895136 3.279113 2.577521 1.538860 10 F 3.104071 3.642758 3.088293 3.062309 2.453753 11 F 3.863262 4.848577 4.528103 3.796497 2.420459 12 F 4.544122 4.853058 3.859302 2.961987 2.420130 13 H 3.505197 3.930016 3.494645 2.153763 1.118747 14 H 3.384119 2.795074 2.157704 1.116520 2.171674 15 H 3.985696 3.498297 2.184610 1.115676 2.194722 16 H 2.832977 2.180921 1.114440 2.186978 2.889877 17 H 3.501358 2.180130 1.116824 2.181113 3.525660 18 H 2.179792 1.115622 2.174387 2.807629 3.389685 19 H 2.187372 1.116262 2.179837 3.495584 4.016889 20 H 1.116215 2.168137 2.795301 3.364296 2.865268 21 C 1.538217 2.530964 3.897714 4.384828 3.930702 22 H 2.201575 2.789327 4.223033 5.028654 4.772232 23 H 2.203381 2.811120 4.227412 4.574128 4.244554 24 H 2.201537 3.508849 4.729162 5.027347 4.251456 6 7 8 9 10 6 C 0.000000 7 H 1.115242 0.000000 8 H 1.115948 1.785198 0.000000 9 C 2.579370 2.744510 3.502393 0.000000 10 F 3.067062 3.279290 4.126348 1.390183 0.000000 11 F 2.962267 2.564955 3.860026 1.393405 2.236442 12 F 3.797634 4.037213 4.563405 1.393470 2.236168 13 H 2.154663 2.544785 2.383487 2.117186 3.347512 14 H 2.822363 3.841338 2.657184 3.503713 4.124210 15 H 3.500197 4.353542 3.841361 2.746781 3.273001 16 H 3.389862 4.228899 4.075315 3.043513 2.440250 17 H 3.960760 5.021193 4.191028 4.265484 4.069670 18 H 2.806683 3.822016 2.610227 4.584519 4.582008 19 H 3.496518 4.348326 3.808063 4.702684 4.159324 20 H 2.174875 2.510186 3.084425 3.017668 2.419748 21 C 2.533667 2.770522 2.727850 4.663007 4.462601 22 H 3.511104 3.791171 3.763106 5.377396 4.919325 23 H 2.816253 3.156521 2.543250 5.255036 5.266293 24 H 2.790685 2.561144 3.080534 4.782063 4.633676 11 12 13 14 15 11 F 0.000000 12 F 2.234696 0.000000 13 H 2.612441 2.609461 0.000000 14 H 4.566941 3.860814 2.387066 0.000000 15 H 4.042288 2.569569 2.551825 1.785690 0.000000 16 H 4.310670 3.560117 3.915605 3.090492 2.510658 17 H 5.569182 4.622143 4.312151 2.461917 2.519808 18 H 5.487292 5.488910 4.096046 2.610226 3.820378 19 H 5.645305 5.647735 5.005044 3.805721 4.342215 20 H 3.536521 4.285487 3.893333 4.055520 4.200384 21 C 4.943853 5.982963 4.677781 4.572991 5.452589 22 H 5.741828 6.668514 5.625266 5.271209 6.055735 23 H 5.561281 6.514309 4.817702 4.486863 5.686673 24 H 4.743218 6.163717 4.894374 5.280863 6.057070 16 17 18 19 20 16 H 0.000000 17 H 1.785517 0.000000 18 H 3.098498 2.487230 0.000000 19 H 2.491381 2.517588 1.795275 0.000000 20 H 2.632650 3.813721 3.093887 2.494445 0.000000 21 C 4.244154 4.705635 2.756570 2.775666 2.152338 22 H 4.444608 4.900952 3.108591 2.567622 2.500795 23 H 4.813389 4.897928 2.571452 3.162527 3.098702 24 H 4.955759 5.639414 3.790932 3.795326 2.506205 21 22 23 24 21 C 0.000000 22 H 1.114386 0.000000 23 H 1.114004 1.799621 0.000000 24 H 1.114372 1.796712 1.800190 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.675281 -0.524966 0.242312 2 6 0 -2.071878 0.958865 0.311793 3 6 0 -0.835139 1.861842 0.409475 4 6 0 0.121710 1.613128 -0.764338 5 6 0 0.538541 0.137410 -0.909927 6 6 0 -0.710160 -0.765483 -0.931382 7 1 0 -0.405452 -1.837883 -0.960976 8 1 0 -1.267220 -0.572261 -1.878846 9 6 0 1.606444 -0.305849 0.105552 10 9 0 1.180033 -0.245426 1.427343 11 9 0 2.011312 -1.618103 -0.130349 12 9 0 2.748826 0.486584 0.011892 13 1 0 1.037981 0.033004 -1.905544 14 1 0 -0.394776 1.931352 -1.701671 15 1 0 1.022409 2.264366 -0.667564 16 1 0 -0.312935 1.684189 1.377834 17 1 0 -1.152105 2.932723 0.416050 18 1 0 -2.654895 1.230870 -0.599643 19 1 0 -2.736084 1.135982 1.191283 20 1 0 -1.163739 -0.800502 1.195381 21 6 0 -2.922193 -1.417117 0.118264 22 1 0 -3.610968 -1.268872 0.981669 23 1 0 -3.491476 -1.191375 -0.812307 24 1 0 -2.644546 -2.496071 0.093872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6821621 0.8105447 0.6772724 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.0241572068 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 2.09D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.227629772 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.72318 -24.71760 -24.71746 -10.43183 -10.21964 Alpha occ. eigenvalues -- -10.19750 -10.19612 -10.19131 -10.18589 -10.18442 Alpha occ. eigenvalues -- -10.18042 -1.27340 -1.19928 -1.19529 -0.84834 Alpha occ. eigenvalues -- -0.78110 -0.75632 -0.68882 -0.67559 -0.61737 Alpha occ. eigenvalues -- -0.59445 -0.56909 -0.56377 -0.56054 -0.50237 Alpha occ. eigenvalues -- -0.47840 -0.45117 -0.44733 -0.44459 -0.44276 Alpha occ. eigenvalues -- -0.42165 -0.41550 -0.41009 -0.40415 -0.39421 Alpha occ. eigenvalues -- -0.38450 -0.38083 -0.36862 -0.35561 -0.35281 Alpha occ. eigenvalues -- -0.33663 -0.31691 -0.30551 -0.30211 Alpha virt. eigenvalues -- 0.06870 0.08945 0.10254 0.11457 0.12513 Alpha virt. eigenvalues -- 0.13096 0.15083 0.15737 0.15959 0.16548 Alpha virt. eigenvalues -- 0.17035 0.17327 0.18142 0.18469 0.18590 Alpha virt. eigenvalues -- 0.18785 0.20978 0.23791 0.24444 0.25863 Alpha virt. eigenvalues -- 0.26838 0.27880 0.28506 0.29631 0.47466 Alpha virt. eigenvalues -- 0.50043 0.50200 0.50735 0.52673 0.53587 Alpha virt. eigenvalues -- 0.54360 0.56170 0.60139 0.62599 0.63678 Alpha virt. eigenvalues -- 0.64933 0.66274 0.68068 0.70089 0.72081 Alpha virt. eigenvalues -- 0.73571 0.73939 0.77031 0.80398 0.82694 Alpha virt. eigenvalues -- 0.83359 0.84092 0.85989 0.87089 0.88875 Alpha virt. eigenvalues -- 0.89817 0.90559 0.90615 0.91864 0.92719 Alpha virt. eigenvalues -- 0.93590 0.94769 0.96536 0.97140 1.00679 Alpha virt. eigenvalues -- 1.06893 1.08684 1.13020 1.15178 1.16270 Alpha virt. eigenvalues -- 1.20991 1.26731 1.27748 1.32667 1.34712 Alpha virt. eigenvalues -- 1.37037 1.37810 1.37847 1.39845 1.42519 Alpha virt. eigenvalues -- 1.42657 1.45507 1.46159 1.50389 1.52577 Alpha virt. eigenvalues -- 1.58148 1.64642 1.70198 1.71713 1.73290 Alpha virt. eigenvalues -- 1.73479 1.74954 1.77549 1.80832 1.82239 Alpha virt. eigenvalues -- 1.84276 1.85071 1.86711 1.87856 1.89467 Alpha virt. eigenvalues -- 1.91181 1.92274 1.93755 1.95863 1.96370 Alpha virt. eigenvalues -- 1.97685 2.00668 2.02116 2.03243 2.05072 Alpha virt. eigenvalues -- 2.06563 2.08504 2.10585 2.12636 2.15296 Alpha virt. eigenvalues -- 2.19365 2.20545 2.21863 2.24456 2.27323 Alpha virt. eigenvalues -- 2.30393 2.31792 2.33256 2.39442 2.40418 Alpha virt. eigenvalues -- 2.43583 2.47078 2.49951 2.52342 2.60421 Alpha virt. eigenvalues -- 2.64890 2.67511 2.70636 2.75482 2.76485 Alpha virt. eigenvalues -- 2.79600 2.81265 2.87357 2.96572 3.06022 Alpha virt. eigenvalues -- 3.10559 4.10947 4.20368 4.24352 4.30283 Alpha virt. eigenvalues -- 4.39989 4.50196 4.57239 4.62194 4.64222 Alpha virt. eigenvalues -- 4.80327 5.20963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898602 0.384218 -0.035697 -0.017550 -0.030776 0.377816 2 C 0.384218 5.042214 0.366719 -0.044192 -0.010437 -0.047630 3 C -0.035697 0.366719 5.030154 0.371679 -0.040768 -0.014321 4 C -0.017550 -0.044192 0.371679 5.092916 0.316637 -0.042995 5 C -0.030776 -0.010437 -0.040768 0.316637 5.262805 0.305321 6 C 0.377816 -0.047630 -0.014321 -0.042995 0.305321 5.132989 7 H -0.032656 0.004949 -0.000007 0.005062 -0.036592 0.361192 8 H -0.040926 -0.005692 -0.000805 -0.003001 -0.030104 0.360369 9 C -0.005068 -0.001231 -0.004473 -0.021309 0.317920 -0.020674 10 F -0.000039 -0.001252 -0.000183 -0.000641 -0.048065 -0.000700 11 F -0.000400 -0.000008 -0.000001 0.001938 -0.041281 -0.001387 12 F 0.000008 -0.000005 -0.000338 -0.001623 -0.040586 0.001951 13 H 0.004709 -0.000196 0.005077 -0.036507 0.348485 -0.035318 14 H -0.001234 -0.003608 -0.041944 0.366566 -0.031118 -0.002834 15 H 0.000159 0.004419 -0.031829 0.364341 -0.037114 0.005080 16 H -0.004841 -0.036855 0.371054 -0.038122 -0.006287 -0.000345 17 H 0.004679 -0.032698 0.363992 -0.033198 0.004647 0.000048 18 H -0.042174 0.366327 -0.041939 -0.004074 -0.000972 -0.005789 19 H -0.032912 0.364625 -0.031709 0.004725 0.000093 0.005208 20 H 0.373935 -0.045082 -0.002863 -0.000437 -0.005316 -0.045722 21 C 0.365150 -0.048825 0.004624 0.000278 0.003902 -0.046977 22 H -0.028619 -0.003533 0.000024 0.000001 -0.000149 0.004595 23 H -0.032499 -0.006344 0.000039 -0.000006 0.000007 -0.006273 24 H -0.029364 0.004824 -0.000170 -0.000002 0.000049 -0.003445 7 8 9 10 11 12 1 C -0.032656 -0.040926 -0.005068 -0.000039 -0.000400 0.000008 2 C 0.004949 -0.005692 -0.001231 -0.001252 -0.000008 -0.000005 3 C -0.000007 -0.000805 -0.004473 -0.000183 -0.000001 -0.000338 4 C 0.005062 -0.003001 -0.021309 -0.000641 0.001938 -0.001623 5 C -0.036592 -0.030104 0.317920 -0.048065 -0.041281 -0.040586 6 C 0.361192 0.360369 -0.020674 -0.000700 -0.001387 0.001951 7 H 0.585311 -0.032106 -0.005602 -0.000107 0.008036 0.000058 8 H -0.032106 0.605268 0.003621 -0.000034 0.000057 -0.000023 9 C -0.005602 0.003621 4.125094 0.262812 0.267197 0.267105 10 F -0.000107 -0.000034 0.262812 9.104405 -0.031839 -0.031797 11 F 0.008036 0.000057 0.267197 -0.031839 9.117003 -0.032056 12 F 0.000058 -0.000023 0.267105 -0.031797 -0.032056 9.116846 13 H -0.001472 -0.006572 -0.024283 0.002104 0.000325 0.000333 14 H -0.000079 0.003347 0.003625 -0.000030 -0.000023 0.000053 15 H -0.000150 -0.000074 -0.005401 -0.000119 0.000056 0.007801 16 H -0.000022 0.000099 0.003800 0.008077 0.000015 0.000076 17 H 0.000012 -0.000046 0.000048 0.000093 0.000000 -0.000004 18 H -0.000045 0.005617 0.000090 -0.000012 -0.000000 -0.000000 19 H -0.000151 -0.000046 -0.000001 -0.000009 -0.000000 -0.000000 20 H -0.003779 0.005906 0.003868 0.008928 0.000076 0.000019 21 C -0.003562 -0.005828 0.000113 0.000094 0.000002 0.000000 22 H -0.000052 -0.000046 -0.000002 0.000000 0.000000 -0.000000 23 H -0.000244 0.005799 -0.000000 -0.000001 0.000000 -0.000000 24 H 0.004306 -0.000237 -0.000010 0.000001 -0.000003 -0.000000 13 14 15 16 17 18 1 C 0.004709 -0.001234 0.000159 -0.004841 0.004679 -0.042174 2 C -0.000196 -0.003608 0.004419 -0.036855 -0.032698 0.366327 3 C 0.005077 -0.041944 -0.031829 0.371054 0.363992 -0.041939 4 C -0.036507 0.366566 0.364341 -0.038122 -0.033198 -0.004074 5 C 0.348485 -0.031118 -0.037114 -0.006287 0.004647 -0.000972 6 C -0.035318 -0.002834 0.005080 -0.000345 0.000048 -0.005789 7 H -0.001472 -0.000079 -0.000150 -0.000022 0.000012 -0.000045 8 H -0.006572 0.003347 -0.000074 0.000099 -0.000046 0.005617 9 C -0.024283 0.003625 -0.005401 0.003800 0.000048 0.000090 10 F 0.002104 -0.000030 -0.000119 0.008077 0.000093 -0.000012 11 F 0.000325 -0.000023 0.000056 0.000015 0.000000 -0.000000 12 F 0.000333 0.000053 0.007801 0.000076 -0.000004 -0.000000 13 H 0.592779 -0.006469 -0.001391 -0.000066 -0.000124 -0.000076 14 H -0.006469 0.600708 -0.031632 0.005382 -0.005003 0.005403 15 H -0.001391 -0.031632 0.581990 -0.003293 -0.002558 -0.000022 16 H -0.000066 0.005382 -0.003293 0.583326 -0.033111 0.005325 17 H -0.000124 -0.005003 -0.002558 -0.033111 0.610096 -0.004531 18 H -0.000076 0.005403 -0.000022 0.005325 -0.004531 0.625892 19 H 0.000013 -0.000027 -0.000151 -0.003889 -0.002519 -0.035154 20 H -0.000067 0.000102 -0.000016 0.003548 -0.000025 0.005788 21 C -0.000117 -0.000056 0.000006 0.000023 -0.000145 -0.005251 22 H 0.000002 0.000000 -0.000000 -0.000003 -0.000003 -0.000213 23 H -0.000002 -0.000001 -0.000000 0.000003 0.000001 0.005443 24 H -0.000001 0.000001 -0.000000 0.000002 0.000002 -0.000029 19 20 21 22 23 24 1 C -0.032912 0.373935 0.365150 -0.028619 -0.032499 -0.029364 2 C 0.364625 -0.045082 -0.048825 -0.003533 -0.006344 0.004824 3 C -0.031709 -0.002863 0.004624 0.000024 0.000039 -0.000170 4 C 0.004725 -0.000437 0.000278 0.000001 -0.000006 -0.000002 5 C 0.000093 -0.005316 0.003902 -0.000149 0.000007 0.000049 6 C 0.005208 -0.045722 -0.046977 0.004595 -0.006273 -0.003445 7 H -0.000151 -0.003779 -0.003562 -0.000052 -0.000244 0.004306 8 H -0.000046 0.005906 -0.005828 -0.000046 0.005799 -0.000237 9 C -0.000001 0.003868 0.000113 -0.000002 -0.000000 -0.000010 10 F -0.000009 0.008928 0.000094 0.000000 -0.000001 0.000001 11 F -0.000000 0.000076 0.000002 0.000000 0.000000 -0.000003 12 F -0.000000 0.000019 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000013 -0.000067 -0.000117 0.000002 -0.000002 -0.000001 14 H -0.000027 0.000102 -0.000056 0.000000 -0.000001 0.000001 15 H -0.000151 -0.000016 0.000006 -0.000000 -0.000000 -0.000000 16 H -0.003889 0.003548 0.000023 -0.000003 0.000003 0.000002 17 H -0.002519 -0.000025 -0.000145 -0.000003 0.000001 0.000002 18 H -0.035154 0.005788 -0.005251 -0.000213 0.005443 -0.000029 19 H 0.606370 -0.004389 -0.003795 0.004336 -0.000252 -0.000049 20 H -0.004389 0.610183 -0.040685 -0.003100 0.005096 -0.002937 21 C -0.003795 -0.040685 5.123293 0.367191 0.368115 0.364862 22 H 0.004336 -0.003100 0.367191 0.578738 -0.030467 -0.029512 23 H -0.000252 0.005096 0.368115 -0.030467 0.587404 -0.030847 24 H -0.000049 -0.002937 0.364862 -0.029512 -0.030847 0.583296 Mulliken charges: 1 1 C -0.074522 2 C -0.250705 3 C -0.266316 4 C -0.280487 5 C -0.200302 6 C -0.280157 7 H 0.147701 8 H 0.135455 9 C 0.832760 10 F -0.271688 11 F -0.287707 12 F -0.287820 13 H 0.158834 14 H 0.138869 15 H 0.149898 16 H 0.146103 17 H 0.130344 18 H 0.120395 19 H 0.129683 20 H 0.136968 21 C -0.442414 22 H 0.140813 23 H 0.135031 24 H 0.139263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062446 2 C -0.000627 3 C 0.010131 4 C 0.008281 5 C -0.041468 6 C 0.002999 9 C 0.832760 10 F -0.271688 11 F -0.287707 12 F -0.287820 21 C -0.027308 Electronic spatial extent (au): = 1806.4272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6715 Y= 0.6849 Z= -1.1539 Tot= 2.1435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6928 YY= -65.7794 ZZ= -64.3488 XY= 0.6236 XZ= -1.0251 YZ= -0.2387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0858 YY= 0.8276 ZZ= 2.2582 XY= 0.6236 XZ= -1.0251 YZ= -0.2387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6929 YYY= -7.7307 ZZZ= 7.1312 XYY= 13.2499 XXY= -1.0961 XXZ= 3.3141 XZZ= 13.7388 YZZ= -2.7246 YYZ= 3.4081 XYZ= 0.2195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1332.5559 YYYY= -610.9084 ZZZZ= -275.4019 XXXY= -22.5960 XXXZ= 8.5734 YYYX= -14.9249 YYYZ= -2.0647 ZZZX= 7.6911 ZZZY= -1.7315 XXYY= -327.6923 XXZZ= -254.8816 YYZZ= -150.9655 XXYZ= -1.8915 YYXZ= 4.2189 ZZXY= -7.1455 N-N= 7.100241572068D+02 E-N=-2.856540755886D+03 KE= 6.066359293384D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005874404 -0.008658700 -0.003792861 2 6 -0.003877530 -0.005719261 0.005762819 3 6 0.002254744 -0.008685135 0.011123575 4 6 0.011018191 0.002129280 0.013551539 5 6 0.006430314 0.013879442 -0.003958166 6 6 -0.005229342 0.001614525 -0.013018891 7 1 0.000092027 0.000728539 0.011224852 8 1 0.007124595 -0.007541783 -0.002263025 9 6 0.012660549 -0.005944971 -0.008419736 10 9 0.009216326 0.027057399 -0.006330714 11 9 -0.000790013 -0.005733691 0.031740112 12 9 -0.029853540 -0.005856135 -0.010961635 13 1 -0.001096396 -0.013328763 0.000621967 14 1 0.005272655 -0.007795744 -0.006945047 15 1 -0.010625156 0.001217212 -0.005305290 16 1 -0.005207679 0.009852711 0.002389602 17 1 0.001579322 0.000150513 -0.011574203 18 1 0.003369658 -0.007512157 -0.003333960 19 1 0.004088719 0.009812274 -0.003932977 20 1 -0.003387136 0.009991102 0.004441257 21 6 -0.007412214 -0.001147621 -0.005639474 22 1 0.005852270 0.009016149 -0.003176216 23 1 0.004849352 -0.008227673 -0.002908754 24 1 -0.000455314 0.000702489 0.010705226 ------------------------------------------------------------------- Cartesian Forces: Max 0.031740112 RMS 0.009211499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032293136 RMS 0.005836077 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00260 0.00417 0.00455 0.00562 Eigenvalues --- 0.01789 0.01934 0.03408 0.03514 0.03873 Eigenvalues --- 0.04077 0.04449 0.04582 0.04731 0.04753 Eigenvalues --- 0.04797 0.05350 0.05391 0.05426 0.05445 Eigenvalues --- 0.05895 0.06907 0.07875 0.08056 0.08059 Eigenvalues --- 0.08363 0.08370 0.08441 0.08577 0.09043 Eigenvalues --- 0.12101 0.13945 0.14577 0.16000 0.16000 Eigenvalues --- 0.16000 0.16264 0.17632 0.20050 0.25000 Eigenvalues --- 0.25000 0.25000 0.26829 0.27313 0.27419 Eigenvalues --- 0.28619 0.28620 0.28677 0.28763 0.28842 Eigenvalues --- 0.31691 0.31888 0.31919 0.31946 0.31951 Eigenvalues --- 0.31978 0.32006 0.32012 0.32051 0.32134 Eigenvalues --- 0.32140 0.32141 0.32180 0.46720 0.46731 Eigenvalues --- 0.47287 RFO step: Lambda=-1.32772804D-02 EMin= 2.51898458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02174826 RMS(Int)= 0.00024280 Iteration 2 RMS(Cart)= 0.00025538 RMS(Int)= 0.00012029 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90543 0.00127 0.00000 0.00373 0.00374 2.90918 R2 2.90727 0.00127 0.00000 0.00442 0.00440 2.91167 R3 2.10934 -0.01132 0.00000 -0.03402 -0.03402 2.07532 R4 2.90681 -0.00229 0.00000 -0.00762 -0.00762 2.89919 R5 2.89963 0.00183 0.00000 0.00561 0.00561 2.90524 R6 2.10822 -0.00882 0.00000 -0.02646 -0.02646 2.08176 R7 2.10943 -0.01121 0.00000 -0.03369 -0.03369 2.07574 R8 2.90013 0.00130 0.00000 0.00410 0.00412 2.90425 R9 2.10599 -0.01140 0.00000 -0.03405 -0.03405 2.07193 R10 2.11049 -0.01160 0.00000 -0.03492 -0.03492 2.07557 R11 2.91084 0.00068 0.00000 0.00274 0.00273 2.91358 R12 2.10992 -0.01119 0.00000 -0.03366 -0.03366 2.07626 R13 2.10832 -0.01185 0.00000 -0.03554 -0.03554 2.07278 R14 2.91222 0.00136 0.00000 0.00500 0.00499 2.91721 R15 2.90802 -0.01428 0.00000 -0.04767 -0.04767 2.86036 R16 2.11412 -0.01254 0.00000 -0.03796 -0.03796 2.07616 R17 2.10750 -0.01123 0.00000 -0.03365 -0.03365 2.07385 R18 2.10884 -0.01033 0.00000 -0.03102 -0.03102 2.07782 R19 2.62707 -0.02913 0.00000 -0.05992 -0.05992 2.56714 R20 2.63315 -0.03222 0.00000 -0.06704 -0.06704 2.56611 R21 2.63328 -0.03229 0.00000 -0.06721 -0.06721 2.56607 R22 2.10588 -0.01120 0.00000 -0.03345 -0.03345 2.07243 R23 2.10516 -0.00999 0.00000 -0.02980 -0.02980 2.07536 R24 2.10586 -0.01072 0.00000 -0.03202 -0.03202 2.07384 A1 1.92536 -0.00095 0.00000 -0.00074 -0.00099 1.92437 A2 1.89427 -0.00114 0.00000 -0.01320 -0.01322 1.88105 A3 1.93295 0.00246 0.00000 0.01709 0.01712 1.95007 A4 1.90214 -0.00005 0.00000 -0.00979 -0.00982 1.89231 A5 1.93513 -0.00060 0.00000 -0.00103 -0.00098 1.93415 A6 1.87254 0.00026 0.00000 0.00710 0.00711 1.87965 A7 1.94219 0.00174 0.00000 0.01610 0.01605 1.95824 A8 1.91048 -0.00099 0.00000 -0.01146 -0.01153 1.89895 A9 1.92008 -0.00080 0.00000 -0.00293 -0.00307 1.91701 A10 1.90682 -0.00030 0.00000 -0.00083 -0.00077 1.90605 A11 1.91353 0.00056 0.00000 0.00844 0.00841 1.92194 A12 1.86925 -0.00029 0.00000 -0.01040 -0.01045 1.85880 A13 1.93742 0.00012 0.00000 0.00671 0.00657 1.94399 A14 1.91684 -0.00076 0.00000 -0.00699 -0.00690 1.90994 A15 1.91335 0.00149 0.00000 0.01232 0.01235 1.92570 A16 1.92475 0.00012 0.00000 -0.00530 -0.00532 1.91944 A17 1.91437 -0.00105 0.00000 -0.00717 -0.00716 1.90720 A18 1.85535 0.00009 0.00000 0.00022 0.00019 1.85554 A19 1.97825 -0.00037 0.00000 0.00326 0.00299 1.98124 A20 1.88336 0.00188 0.00000 0.01244 0.01244 1.89580 A21 1.92027 0.00124 0.00000 0.01590 0.01591 1.93618 A22 1.89535 -0.00284 0.00000 -0.03101 -0.03092 1.86443 A23 1.92725 0.00004 0.00000 -0.00178 -0.00185 1.92540 A24 1.85449 0.00005 0.00000 0.00057 0.00024 1.85473 A25 1.92128 0.00183 0.00000 0.02106 0.02070 1.94197 A26 1.98382 -0.00120 0.00000 -0.01463 -0.01452 1.96929 A27 1.86955 0.00111 0.00000 0.02030 0.01971 1.88926 A28 1.98529 -0.00127 0.00000 -0.01421 -0.01404 1.97125 A29 1.86990 0.00113 0.00000 0.01899 0.01833 1.88823 A30 1.82407 -0.00149 0.00000 -0.02972 -0.02953 1.79455 A31 1.98897 0.00091 0.00000 0.01252 0.01231 2.00128 A32 1.91981 0.00004 0.00000 0.00679 0.00682 1.92664 A33 1.88336 0.00119 0.00000 0.00549 0.00556 1.88892 A34 1.92022 0.00015 0.00000 0.00110 0.00095 1.92118 A35 1.89110 -0.00254 0.00000 -0.02604 -0.02595 1.86515 A36 1.85496 0.00017 0.00000 -0.00133 -0.00145 1.85351 A37 1.98455 0.00416 0.00000 0.01486 0.01483 1.99938 A38 1.94034 0.00131 0.00000 0.00543 0.00540 1.94573 A39 1.93988 0.00138 0.00000 0.00573 0.00570 1.94557 A40 1.86609 -0.00319 0.00000 -0.01302 -0.01305 1.85304 A41 1.86570 -0.00321 0.00000 -0.01303 -0.01306 1.85264 A42 1.86082 -0.00105 0.00000 -0.00216 -0.00218 1.85863 A43 1.94055 -0.00032 0.00000 -0.00166 -0.00167 1.93889 A44 1.94344 -0.00025 0.00000 -0.00277 -0.00277 1.94067 A45 1.94052 0.00095 0.00000 0.00663 0.00663 1.94715 A46 1.88010 -0.00000 0.00000 -0.00214 -0.00215 1.87795 A47 1.87523 0.00002 0.00000 0.00266 0.00265 1.87788 A48 1.88098 -0.00043 0.00000 -0.00283 -0.00282 1.87816 D1 -0.97407 0.00112 0.00000 0.01794 0.01801 -0.95606 D2 1.13533 0.00121 0.00000 0.01966 0.01961 1.15494 D3 -3.09838 -0.00020 0.00000 -0.00150 -0.00147 -3.09985 D4 1.10878 -0.00020 0.00000 -0.00253 -0.00242 1.10636 D5 -3.06500 -0.00011 0.00000 -0.00082 -0.00082 -3.06582 D6 -1.01552 -0.00152 0.00000 -0.02198 -0.02191 -1.03743 D7 -3.12314 0.00084 0.00000 0.00798 0.00800 -3.11514 D8 -1.01374 0.00093 0.00000 0.00970 0.00960 -1.00414 D9 1.03574 -0.00048 0.00000 -0.01146 -0.01149 1.02425 D10 0.95066 -0.00253 0.00000 -0.03613 -0.03609 0.91456 D11 3.11632 -0.00162 0.00000 -0.02009 -0.02002 3.09629 D12 -1.15032 -0.00073 0.00000 -0.01501 -0.01494 -1.16526 D13 -1.12742 -0.00053 0.00000 -0.01353 -0.01351 -1.14092 D14 1.03824 0.00038 0.00000 0.00251 0.00256 1.04081 D15 3.05479 0.00126 0.00000 0.00760 0.00765 3.06244 D16 3.09845 -0.00047 0.00000 -0.01559 -0.01561 3.08284 D17 -1.01907 0.00044 0.00000 0.00045 0.00046 -1.01861 D18 0.99748 0.00133 0.00000 0.00554 0.00554 1.00302 D19 -1.02735 0.00027 0.00000 0.00893 0.00885 -1.01850 D20 1.06939 -0.00011 0.00000 0.00322 0.00314 1.07253 D21 -3.11596 -0.00018 0.00000 0.00226 0.00217 -3.11379 D22 3.11244 0.00018 0.00000 -0.00134 -0.00130 3.11113 D23 -1.07401 -0.00021 0.00000 -0.00705 -0.00701 -1.08102 D24 1.02382 -0.00027 0.00000 -0.00801 -0.00798 1.01584 D25 1.03718 0.00042 0.00000 0.00679 0.00684 1.04402 D26 3.13392 0.00003 0.00000 0.00108 0.00113 3.13505 D27 -1.05143 -0.00003 0.00000 0.00011 0.00016 -1.05127 D28 0.98368 -0.00025 0.00000 -0.01137 -0.01154 0.97214 D29 -1.14941 0.00003 0.00000 -0.00440 -0.00450 -1.15391 D30 3.10135 -0.00050 0.00000 -0.00778 -0.00786 3.09349 D31 -1.12787 0.00006 0.00000 -0.00682 -0.00690 -1.13477 D32 3.02222 0.00035 0.00000 0.00015 0.00014 3.02236 D33 0.98980 -0.00019 0.00000 -0.00322 -0.00322 0.98658 D34 3.11179 0.00027 0.00000 0.00136 0.00135 3.11314 D35 0.97870 0.00055 0.00000 0.00834 0.00839 0.98709 D36 -1.05372 0.00002 0.00000 0.00496 0.00503 -1.04869 D37 -0.95690 0.00210 0.00000 0.03217 0.03216 -0.92474 D38 1.14268 -0.00041 0.00000 0.00381 0.00371 1.14638 D39 -3.12428 0.00137 0.00000 0.01989 0.01990 -3.10438 D40 1.17158 0.00130 0.00000 0.02422 0.02420 1.19579 D41 -3.01202 -0.00120 0.00000 -0.00414 -0.00425 -3.01627 D42 -0.99579 0.00057 0.00000 0.01194 0.01194 -0.98384 D43 -3.07398 0.00085 0.00000 0.01712 0.01716 -3.05682 D44 -0.97440 -0.00165 0.00000 -0.01124 -0.01129 -0.98570 D45 1.04183 0.00012 0.00000 0.00484 0.00490 1.04673 D46 0.90055 -0.00205 0.00000 -0.03913 -0.03926 0.86129 D47 -1.34969 -0.00090 0.00000 -0.02573 -0.02571 -1.37540 D48 2.92790 0.00087 0.00000 0.00574 0.00596 2.93386 D49 -1.19221 -0.00223 0.00000 -0.03546 -0.03558 -1.22779 D50 2.84074 -0.00107 0.00000 -0.02206 -0.02203 2.81871 D51 0.83514 0.00069 0.00000 0.00941 0.00964 0.84478 D52 3.06412 -0.00067 0.00000 -0.01717 -0.01741 3.04670 D53 0.81388 0.00049 0.00000 -0.00376 -0.00386 0.81002 D54 -1.19171 0.00225 0.00000 0.02771 0.02780 -1.16391 D55 -0.90362 0.00165 0.00000 0.03691 0.03721 -0.86642 D56 -3.06907 0.00080 0.00000 0.01780 0.01805 -3.05101 D57 1.19301 0.00195 0.00000 0.03351 0.03366 1.22667 D58 1.34581 0.00054 0.00000 0.02329 0.02340 1.36921 D59 -0.81963 -0.00031 0.00000 0.00418 0.00425 -0.81538 D60 -2.84074 0.00084 0.00000 0.01989 0.01985 -2.82089 D61 -2.93076 -0.00126 0.00000 -0.00880 -0.00885 -2.93961 D62 1.18698 -0.00210 0.00000 -0.02790 -0.02800 1.15898 D63 -0.83413 -0.00096 0.00000 -0.01220 -0.01240 -0.84652 D64 1.10603 0.00018 0.00000 0.00077 0.00072 1.10675 D65 -3.07009 -0.00005 0.00000 -0.00161 -0.00166 -3.07175 D66 -1.00018 0.00040 0.00000 0.00295 0.00290 -0.99728 D67 -1.11122 -0.00021 0.00000 -0.00337 -0.00333 -1.11455 D68 0.99585 -0.00044 0.00000 -0.00575 -0.00571 0.99014 D69 3.06575 -0.00000 0.00000 -0.00119 -0.00115 3.06460 D70 3.13841 -0.00001 0.00000 -0.00058 -0.00056 3.13785 D71 -1.03770 -0.00024 0.00000 -0.00296 -0.00295 -1.04065 D72 1.03220 0.00021 0.00000 0.00160 0.00161 1.03381 Item Value Threshold Converged? Maximum Force 0.032293 0.000450 NO RMS Force 0.005836 0.000300 NO Maximum Displacement 0.093621 0.001800 NO RMS Displacement 0.021784 0.001200 NO Predicted change in Energy=-7.003165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014136 -0.007184 -0.000779 2 6 0 0.002569 -0.008038 1.538599 3 6 0 1.432218 -0.004985 2.103979 4 6 0 2.247065 1.179462 1.560780 5 6 0 2.244382 1.273790 0.021872 6 6 0 0.810900 1.175938 -0.542603 7 1 0 0.838760 1.152110 -1.639426 8 1 0 0.296014 2.108156 -0.269037 9 6 0 3.202318 0.298551 -0.628020 10 9 0 2.905517 -1.010127 -0.416552 11 9 0 3.242841 0.464266 -1.975191 12 9 0 4.471803 0.475151 -0.179552 13 1 0 2.659458 2.250129 -0.263648 14 1 0 1.804400 2.111899 1.937308 15 1 0 3.276346 1.153333 1.938957 16 1 0 1.927611 -0.949083 1.848243 17 1 0 1.408723 0.043844 3.200985 18 1 0 -0.532006 0.884831 1.899967 19 1 0 -0.551476 -0.877801 1.916894 20 1 0 0.452835 -0.940887 -0.341667 21 6 0 -1.444960 0.027442 -0.553294 22 1 0 -2.027252 -0.829985 -0.194861 23 1 0 -1.969750 0.939713 -0.239489 24 1 0 -1.454488 -0.000386 -1.650328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539470 0.000000 3 C 2.553811 1.537387 0.000000 4 C 2.993263 2.539372 1.536865 0.000000 5 C 2.596596 2.994874 2.574887 1.541798 0.000000 6 C 1.540790 2.527173 2.963952 2.546920 1.543722 7 H 2.180953 3.484968 3.962845 3.496482 2.179562 8 H 2.154720 2.798560 3.374541 2.831484 2.139376 9 C 3.291273 3.876420 3.269435 2.545459 1.513636 10 F 3.114985 3.640592 3.087718 3.022863 2.417766 11 F 3.837768 4.803036 4.487558 3.742481 2.374976 12 F 4.515335 4.812438 3.831987 2.911060 2.374826 13 H 3.508940 3.925108 3.492465 2.155211 1.098657 14 H 3.399083 2.810639 2.155805 1.098710 2.136563 15 H 3.992073 3.496668 2.183974 1.096869 2.180522 16 H 2.841907 2.165001 1.096420 2.171495 2.894329 17 H 3.504059 2.177955 1.098344 2.163959 3.509680 18 H 2.162572 1.101622 2.166003 2.815153 3.374442 19 H 2.173517 1.098435 2.175282 3.491558 4.004656 20 H 1.098211 2.146707 2.795763 3.366667 2.871689 21 C 1.534187 2.544134 3.916670 4.407664 3.936425 22 H 2.183416 2.792965 4.234763 5.038842 4.766518 23 H 2.185869 2.819552 4.237650 4.591293 4.235424 24 H 2.189903 3.506043 4.735812 5.040313 4.254576 6 7 8 9 10 6 C 0.000000 7 H 1.097435 0.000000 8 H 1.099535 1.756862 0.000000 9 C 2.548722 2.708858 3.442404 0.000000 10 F 3.030213 3.231435 4.068778 1.358472 0.000000 11 F 2.910862 2.522989 3.781154 1.357930 2.171860 12 F 3.745012 3.973475 4.484632 1.357904 2.171513 13 H 2.156123 2.532459 2.367710 2.058184 3.273102 14 H 2.830728 3.827098 2.672676 3.438505 4.062039 15 H 3.498154 4.329741 3.830053 2.706568 3.219705 16 H 3.388053 4.214789 4.060996 3.051778 2.467656 17 H 3.956449 4.998269 4.188145 4.235934 4.054358 18 H 2.802550 3.804962 2.624256 4.547485 4.557816 19 H 3.481815 4.324431 3.796376 4.685228 4.172923 20 H 2.156278 2.492740 3.053938 3.029499 2.454802 21 C 2.531415 2.767660 2.727850 4.655779 4.474584 22 H 3.492815 3.772200 3.746430 5.367459 4.941033 23 H 2.807079 3.145261 2.549474 5.226120 5.253709 24 H 2.782585 2.566584 3.068905 4.777062 4.642351 11 12 13 14 15 11 F 0.000000 12 F 2.175956 0.000000 13 H 2.541460 2.538151 0.000000 14 H 4.482349 3.778238 2.365257 0.000000 15 H 3.974480 2.525298 2.536727 1.756552 0.000000 16 H 4.283227 3.551522 3.902645 3.064755 2.499494 17 H 5.507589 4.582195 4.293683 2.455665 2.512309 18 H 5.426158 5.434182 4.090319 2.639295 3.818004 19 H 5.598777 5.608823 4.984858 3.806425 4.333384 20 H 3.525193 4.264217 3.880445 4.042271 4.190373 21 C 4.918138 5.945436 4.676589 4.594170 5.456160 22 H 5.711264 6.628825 5.608661 5.280376 6.051023 23 H 5.514509 6.458561 4.811168 4.511836 5.684433 24 H 4.731420 6.124560 4.890016 5.287081 6.049366 16 17 18 19 20 16 H 0.000000 17 H 1.756433 0.000000 18 H 3.068489 2.483211 0.000000 19 H 2.481061 2.518075 1.762821 0.000000 20 H 2.640215 3.799185 3.054191 2.472593 0.000000 21 C 4.253847 4.715760 2.754467 2.778417 2.141045 22 H 4.453021 4.909304 3.092678 2.576763 2.486902 23 H 4.807868 4.904439 2.578253 3.156714 3.068553 24 H 4.957683 5.633398 3.773483 3.782903 2.497002 21 22 23 24 21 C 0.000000 22 H 1.096685 0.000000 23 H 1.098234 1.771194 0.000000 24 H 1.097429 1.770502 1.771934 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.689378 -0.517012 0.246566 2 6 0 -2.058158 0.976552 0.303442 3 6 0 -0.816684 1.878076 0.401181 4 6 0 0.161292 1.612123 -0.754148 5 6 0 0.547783 0.127042 -0.903483 6 6 0 -0.701952 -0.779175 -0.906819 7 1 0 -0.401851 -1.834689 -0.920722 8 1 0 -1.225774 -0.596694 -1.856181 9 6 0 1.592237 -0.311851 0.100302 10 9 0 1.192567 -0.244527 1.396905 11 9 0 1.975833 -1.597227 -0.110966 12 9 0 2.715961 0.445309 0.011673 13 1 0 1.065189 0.001197 -1.864474 14 1 0 -0.318415 1.912136 -1.695974 15 1 0 1.061022 2.231866 -0.656550 16 1 0 -0.316716 1.707439 1.361936 17 1 0 -1.111467 2.936067 0.390392 18 1 0 -2.624773 1.237190 -0.604626 19 1 0 -2.728301 1.162909 1.153584 20 1 0 -1.195133 -0.776579 1.192301 21 6 0 -2.933486 -1.404546 0.111626 22 1 0 -3.625418 -1.243805 0.947156 23 1 0 -3.477858 -1.186557 -0.816952 24 1 0 -2.669675 -2.469726 0.099600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7093003 0.8223654 0.6837953 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.3712537846 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.87D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002751 0.001176 0.003914 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.234484932 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711045 -0.001072302 -0.000346650 2 6 0.000545036 0.000049915 0.000617408 3 6 -0.000364753 -0.000878288 0.000242196 4 6 0.000358544 0.000442542 0.002443154 5 6 -0.000645133 0.002234203 0.000151521 6 6 -0.001108138 0.000523561 -0.001153900 7 1 0.000525466 -0.000236283 0.000801822 8 1 -0.000080781 0.000059662 -0.000101034 9 6 0.006911059 -0.005451590 -0.004829834 10 9 -0.001686557 0.001190168 0.001096282 11 9 -0.001077822 0.001041986 0.001894021 12 9 -0.002196829 0.001083120 0.000327878 13 1 -0.000664942 -0.000166943 0.000271254 14 1 0.000057384 -0.000037488 0.000038241 15 1 -0.000600163 -0.000420868 -0.000945958 16 1 0.000173421 0.000254194 -0.000245027 17 1 -0.000422706 0.000436468 -0.000771175 18 1 -0.000199119 -0.000154826 0.000093549 19 1 0.000141062 0.000382800 -0.000132699 20 1 0.000519288 0.000324849 -0.000023570 21 6 -0.000254880 0.000216084 -0.000100734 22 1 0.000159217 0.000132674 0.000163728 23 1 0.000190362 -0.000072107 0.000041291 24 1 0.000432030 0.000118472 0.000468237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006911059 RMS 0.001402249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256384 RMS 0.000635945 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.86D-03 DEPred=-7.00D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9439D-01 Trust test= 9.79D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00260 0.00405 0.00443 0.00551 Eigenvalues --- 0.01779 0.01893 0.03388 0.03433 0.03800 Eigenvalues --- 0.04027 0.04454 0.04573 0.04750 0.04784 Eigenvalues --- 0.04842 0.05326 0.05375 0.05426 0.05464 Eigenvalues --- 0.05863 0.07008 0.07707 0.08116 0.08232 Eigenvalues --- 0.08244 0.08430 0.08508 0.08705 0.09203 Eigenvalues --- 0.12164 0.14027 0.14785 0.15998 0.16000 Eigenvalues --- 0.16006 0.16335 0.17768 0.20051 0.24941 Eigenvalues --- 0.25000 0.25073 0.26820 0.27365 0.27468 Eigenvalues --- 0.28553 0.28656 0.28756 0.28832 0.29025 Eigenvalues --- 0.31699 0.31820 0.31926 0.31935 0.31962 Eigenvalues --- 0.31969 0.32001 0.32036 0.32074 0.32135 Eigenvalues --- 0.32138 0.32172 0.32864 0.45322 0.46726 Eigenvalues --- 0.47326 RFO step: Lambda=-2.69658406D-04 EMin= 2.51906168D-03 Quartic linear search produced a step of 0.00760. Iteration 1 RMS(Cart)= 0.00577012 RMS(Int)= 0.00003392 Iteration 2 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90918 0.00021 0.00003 0.00000 0.00003 2.90920 R2 2.91167 0.00020 0.00003 0.00053 0.00056 2.91223 R3 2.07532 -0.00005 -0.00026 -0.00052 -0.00078 2.07454 R4 2.89919 -0.00069 -0.00006 -0.00251 -0.00257 2.89663 R5 2.90524 -0.00068 0.00004 -0.00275 -0.00271 2.90253 R6 2.08176 0.00000 -0.00020 -0.00029 -0.00049 2.08128 R7 2.07574 -0.00042 -0.00026 -0.00170 -0.00195 2.07379 R8 2.90425 -0.00010 0.00003 -0.00008 -0.00005 2.90420 R9 2.07193 -0.00009 -0.00026 -0.00064 -0.00090 2.07103 R10 2.07557 -0.00074 -0.00027 -0.00273 -0.00299 2.07258 R11 2.91358 0.00113 0.00002 0.00480 0.00483 2.91840 R12 2.07626 -0.00004 -0.00026 -0.00050 -0.00075 2.07551 R13 2.07278 -0.00088 -0.00027 -0.00316 -0.00343 2.06935 R14 2.91721 0.00040 0.00004 0.00193 0.00197 2.91919 R15 2.86036 0.00326 -0.00036 0.01093 0.01057 2.87093 R16 2.07616 -0.00047 -0.00029 -0.00191 -0.00220 2.07396 R17 2.07385 -0.00078 -0.00026 -0.00283 -0.00308 2.07077 R18 2.07782 0.00006 -0.00024 -0.00015 -0.00038 2.07744 R19 2.56714 -0.00061 -0.00046 -0.00197 -0.00243 2.56471 R20 2.56611 -0.00178 -0.00051 -0.00460 -0.00511 2.56100 R21 2.56607 -0.00180 -0.00051 -0.00465 -0.00516 2.56091 R22 2.07243 -0.00013 -0.00025 -0.00078 -0.00104 2.07140 R23 2.07536 -0.00014 -0.00023 -0.00077 -0.00100 2.07436 R24 2.07384 -0.00047 -0.00024 -0.00184 -0.00208 2.07176 A1 1.92437 0.00037 -0.00001 0.00015 0.00014 1.92450 A2 1.88105 -0.00008 -0.00010 0.00109 0.00099 1.88203 A3 1.95007 -0.00018 0.00013 -0.00129 -0.00116 1.94891 A4 1.89231 -0.00024 -0.00007 -0.00338 -0.00345 1.88886 A5 1.93415 -0.00025 -0.00001 -0.00199 -0.00200 1.93215 A6 1.87965 0.00039 0.00005 0.00556 0.00562 1.88526 A7 1.95824 -0.00017 0.00012 0.00019 0.00030 1.95854 A8 1.89895 0.00012 -0.00009 0.00120 0.00111 1.90006 A9 1.91701 -0.00002 -0.00002 -0.00098 -0.00100 1.91601 A10 1.90605 0.00018 -0.00001 0.00197 0.00196 1.90801 A11 1.92194 0.00001 0.00006 -0.00060 -0.00053 1.92140 A12 1.85880 -0.00012 -0.00008 -0.00183 -0.00191 1.85689 A13 1.94399 0.00040 0.00005 0.00141 0.00146 1.94546 A14 1.90994 -0.00004 -0.00005 0.00176 0.00171 1.91165 A15 1.92570 -0.00026 0.00009 -0.00373 -0.00363 1.92207 A16 1.91944 -0.00029 -0.00004 -0.00184 -0.00189 1.91755 A17 1.90720 -0.00013 -0.00005 -0.00182 -0.00188 1.90532 A18 1.85554 0.00030 0.00000 0.00431 0.00431 1.85985 A19 1.98124 -0.00033 0.00002 -0.00023 -0.00022 1.98102 A20 1.89580 0.00014 0.00009 0.00326 0.00335 1.89915 A21 1.93618 0.00020 0.00012 -0.00179 -0.00170 1.93449 A22 1.86443 0.00014 -0.00023 0.00306 0.00282 1.86726 A23 1.92540 -0.00022 -0.00001 -0.00718 -0.00721 1.91820 A24 1.85473 0.00012 0.00000 0.00360 0.00361 1.85833 A25 1.94197 0.00005 0.00016 0.00202 0.00217 1.94414 A26 1.96929 -0.00002 -0.00011 -0.00214 -0.00225 1.96705 A27 1.88926 -0.00003 0.00015 0.00039 0.00054 1.88979 A28 1.97125 -0.00020 -0.00011 -0.00371 -0.00382 1.96744 A29 1.88823 -0.00009 0.00014 -0.00159 -0.00146 1.88677 A30 1.79455 0.00032 -0.00022 0.00541 0.00519 1.79973 A31 2.00128 -0.00047 0.00009 -0.00169 -0.00160 1.99968 A32 1.92664 0.00029 0.00005 -0.00091 -0.00089 1.92575 A33 1.88892 0.00014 0.00004 0.00329 0.00333 1.89225 A34 1.92118 -0.00018 0.00001 -0.00600 -0.00601 1.91517 A35 1.86515 0.00024 -0.00020 0.00365 0.00345 1.86860 A36 1.85351 0.00002 -0.00001 0.00239 0.00238 1.85589 A37 1.99938 -0.00295 0.00011 -0.01206 -0.01199 1.98738 A38 1.94573 -0.00168 0.00004 -0.00655 -0.00654 1.93919 A39 1.94557 -0.00179 0.00004 -0.00696 -0.00695 1.93862 A40 1.85304 0.00254 -0.00010 0.00973 0.00959 1.86263 A41 1.85264 0.00262 -0.00010 0.01012 0.00998 1.86262 A42 1.85863 0.00194 -0.00002 0.00846 0.00843 1.86707 A43 1.93889 -0.00009 -0.00001 -0.00022 -0.00023 1.93865 A44 1.94067 -0.00011 -0.00002 -0.00100 -0.00102 1.93965 A45 1.94715 -0.00053 0.00005 -0.00332 -0.00327 1.94388 A46 1.87795 0.00011 -0.00002 0.00078 0.00077 1.87871 A47 1.87788 0.00039 0.00002 0.00298 0.00300 1.88088 A48 1.87816 0.00028 -0.00002 0.00107 0.00104 1.87920 D1 -0.95606 -0.00015 0.00014 -0.00398 -0.00384 -0.95991 D2 1.15494 0.00005 0.00015 -0.00057 -0.00043 1.15451 D3 -3.09985 -0.00004 -0.00001 -0.00264 -0.00265 -3.10250 D4 1.10636 -0.00029 -0.00002 -0.00732 -0.00734 1.09902 D5 -3.06582 -0.00009 -0.00001 -0.00392 -0.00393 -3.06975 D6 -1.03743 -0.00018 -0.00017 -0.00598 -0.00615 -1.04358 D7 -3.11514 0.00003 0.00006 -0.00060 -0.00054 -3.11568 D8 -1.00414 0.00023 0.00007 0.00281 0.00288 -1.00126 D9 1.02425 0.00015 -0.00009 0.00074 0.00066 1.02491 D10 0.91456 0.00012 -0.00027 0.00112 0.00084 0.91540 D11 3.09629 -0.00025 -0.00015 -0.00902 -0.00917 3.08712 D12 -1.16526 0.00002 -0.00011 -0.00478 -0.00489 -1.17015 D13 -1.14092 0.00015 -0.00010 0.00172 0.00161 -1.13931 D14 1.04081 -0.00021 0.00002 -0.00842 -0.00840 1.03241 D15 3.06244 0.00005 0.00006 -0.00418 -0.00412 3.05832 D16 3.08284 -0.00003 -0.00012 -0.00184 -0.00196 3.08088 D17 -1.01861 -0.00040 0.00000 -0.01198 -0.01198 -1.03059 D18 1.00302 -0.00013 0.00004 -0.00774 -0.00770 0.99532 D19 -1.01850 0.00007 0.00007 0.00050 0.00056 -1.01794 D20 1.07253 0.00008 0.00002 0.00067 0.00069 1.07323 D21 -3.11379 -0.00000 0.00002 -0.00090 -0.00089 -3.11468 D22 3.11113 -0.00009 -0.00001 0.00269 0.00267 3.11381 D23 -1.08102 -0.00008 -0.00005 0.00286 0.00281 -1.07821 D24 1.01584 -0.00017 -0.00006 0.00129 0.00122 1.01707 D25 1.04402 0.00010 0.00005 0.00455 0.00460 1.04862 D26 3.13505 0.00012 0.00001 0.00472 0.00474 3.13979 D27 -1.05127 0.00003 0.00000 0.00315 0.00315 -1.04812 D28 0.97214 0.00011 -0.00009 0.00126 0.00117 0.97331 D29 -1.15391 0.00023 -0.00003 0.00146 0.00142 -1.15249 D30 3.09349 0.00003 -0.00006 -0.00265 -0.00271 3.09078 D31 -1.13477 -0.00006 -0.00005 -0.00170 -0.00176 -1.13653 D32 3.02236 0.00006 0.00000 -0.00151 -0.00151 3.02085 D33 0.98658 -0.00013 -0.00002 -0.00562 -0.00564 0.98094 D34 3.11314 -0.00002 0.00001 -0.00029 -0.00028 3.11286 D35 0.98709 0.00010 0.00006 -0.00010 -0.00004 0.98705 D36 -1.04869 -0.00009 0.00004 -0.00421 -0.00417 -1.05286 D37 -0.92474 -0.00008 0.00024 0.00437 0.00461 -0.92013 D38 1.14638 -0.00002 0.00003 0.01029 0.01032 1.15670 D39 -3.10438 0.00032 0.00015 0.01557 0.01572 -3.08866 D40 1.19579 -0.00005 0.00018 0.00628 0.00646 1.20225 D41 -3.01627 0.00000 -0.00003 0.01220 0.01216 -3.00411 D42 -0.98384 0.00034 0.00009 0.01748 0.01757 -0.96628 D43 -3.05682 0.00007 0.00013 0.00938 0.00951 -3.04732 D44 -0.98570 0.00013 -0.00009 0.01529 0.01521 -0.97049 D45 1.04673 0.00047 0.00004 0.02057 0.02061 1.06734 D46 0.86129 0.00001 -0.00030 -0.00574 -0.00604 0.85524 D47 -1.37540 0.00027 -0.00020 -0.00062 -0.00082 -1.37621 D48 2.93386 -0.00009 0.00005 -0.00626 -0.00621 2.92765 D49 -1.22779 -0.00005 -0.00027 -0.01172 -0.01199 -1.23979 D50 2.81871 0.00020 -0.00017 -0.00660 -0.00677 2.81194 D51 0.84478 -0.00015 0.00007 -0.01223 -0.01216 0.83262 D52 3.04670 -0.00015 -0.00013 -0.01400 -0.01413 3.03257 D53 0.81002 0.00010 -0.00003 -0.00888 -0.00891 0.80112 D54 -1.16391 -0.00025 0.00021 -0.01452 -0.01430 -1.17821 D55 -0.86642 -0.00001 0.00028 0.00307 0.00336 -0.86306 D56 -3.05101 0.00011 0.00014 0.01051 0.01064 -3.04037 D57 1.22667 0.00005 0.00026 0.00874 0.00900 1.23567 D58 1.36921 -0.00017 0.00018 -0.00121 -0.00103 1.36819 D59 -0.81538 -0.00005 0.00003 0.00624 0.00626 -0.80912 D60 -2.82089 -0.00011 0.00015 0.00447 0.00462 -2.81627 D61 -2.93961 0.00006 -0.00007 0.00240 0.00233 -2.93728 D62 1.15898 0.00017 -0.00021 0.00984 0.00962 1.16860 D63 -0.84652 0.00011 -0.00009 0.00807 0.00798 -0.83854 D64 1.10675 -0.00008 0.00001 0.00074 0.00075 1.10751 D65 -3.07175 -0.00016 -0.00001 -0.00021 -0.00021 -3.07196 D66 -0.99728 -0.00002 0.00002 0.00149 0.00151 -0.99578 D67 -1.11455 0.00005 -0.00003 0.00293 0.00290 -1.11165 D68 0.99014 -0.00003 -0.00004 0.00198 0.00193 0.99207 D69 3.06460 0.00011 -0.00001 0.00367 0.00365 3.06825 D70 3.13785 0.00006 -0.00000 0.00337 0.00337 3.14122 D71 -1.04065 -0.00001 -0.00002 0.00241 0.00240 -1.03825 D72 1.03381 0.00012 0.00001 0.00411 0.00412 1.03793 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.030631 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-1.361291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012417 -0.008449 -0.001248 2 6 0 0.003173 -0.007589 1.538157 3 6 0 1.430910 -0.004957 2.104474 4 6 0 2.248437 1.178527 1.563291 5 6 0 2.243219 1.277171 0.022101 6 6 0 0.809447 1.176813 -0.544055 7 1 0 0.845325 1.145744 -1.638830 8 1 0 0.291591 2.109327 -0.278016 9 6 0 3.202260 0.296786 -0.631461 10 9 0 2.889308 -1.005707 -0.413445 11 9 0 3.236652 0.469897 -1.975145 12 9 0 4.466427 0.475361 -0.177049 13 1 0 2.654295 2.254412 -0.261639 14 1 0 1.815537 2.112540 1.946052 15 1 0 3.279224 1.140443 1.930945 16 1 0 1.927695 -0.948124 1.850054 17 1 0 1.402423 0.047894 3.199591 18 1 0 -0.533713 0.883691 1.899235 19 1 0 -0.550441 -0.876681 1.915627 20 1 0 0.460619 -0.938758 -0.341722 21 6 0 -1.442210 0.025832 -0.552684 22 1 0 -2.024189 -0.830435 -0.192655 23 1 0 -1.965276 0.938778 -0.239817 24 1 0 -1.448602 -0.002377 -1.648628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539484 0.000000 3 C 2.552895 1.535955 0.000000 4 C 2.994688 2.539432 1.536836 0.000000 5 C 2.596393 2.994468 2.576815 1.544353 0.000000 6 C 1.541087 2.527547 2.966059 2.551784 1.544767 7 H 2.179348 3.483194 3.959716 3.496195 2.174873 8 H 2.157312 2.804104 3.382973 2.843597 2.142756 9 C 3.290059 3.877376 3.273236 2.550330 1.519229 10 F 3.095874 3.624192 3.077067 3.014810 2.412190 11 F 3.831649 4.798612 4.486589 3.741558 2.372254 12 F 4.508328 4.805810 3.827586 2.905633 2.371753 13 H 3.507093 3.922291 3.492837 2.156993 1.097494 14 H 3.410571 2.818864 2.157969 1.098312 2.140641 15 H 3.986003 3.493533 2.181357 1.095053 2.176164 16 H 2.841539 2.164642 1.095942 2.169736 2.897051 17 H 3.500045 2.172865 1.096761 2.161377 3.509202 18 H 2.163215 1.101365 2.166001 2.817826 3.374879 19 H 2.172027 1.097403 2.172859 3.490235 4.003630 20 H 1.097798 2.147156 2.792369 3.362777 2.867119 21 C 1.532829 2.542019 3.913599 4.407599 3.934286 22 H 2.181633 2.789800 4.230358 5.037322 4.764335 23 H 2.183532 2.816308 4.233251 4.589560 4.230194 24 H 2.185526 3.501896 4.730473 5.037763 4.249484 6 7 8 9 10 6 C 0.000000 7 H 1.095803 0.000000 8 H 1.099333 1.756965 0.000000 9 C 2.551007 2.700123 3.447059 0.000000 10 F 3.017660 3.210635 4.058313 1.357188 0.000000 11 F 2.905008 2.507653 3.773773 1.355225 2.176456 12 F 3.741688 3.962145 4.484339 1.355175 2.176407 13 H 2.155096 2.529461 2.367211 2.066236 3.272102 14 H 2.844017 3.837628 2.696090 3.444349 4.055081 15 H 3.496676 4.320554 3.839817 2.698816 3.202212 16 H 3.390810 4.210477 4.068602 3.054870 2.459967 17 H 3.954866 4.992589 4.192517 4.240085 4.046595 18 H 2.803509 3.806352 2.631298 4.550425 4.542619 19 H 3.480829 4.321172 3.799648 4.684810 4.156091 20 H 2.153663 2.485083 3.053432 3.021111 2.430670 21 C 2.528793 2.768886 2.724419 4.653033 4.454829 22 H 3.490275 3.772375 3.743303 5.364601 4.921577 23 H 2.801484 3.146355 2.542655 5.221970 5.232414 24 H 2.776573 2.565224 3.060415 4.770182 4.620585 11 12 13 14 15 11 F 0.000000 12 F 2.178423 0.000000 13 H 2.541601 2.540866 0.000000 14 H 4.482592 3.770296 2.365913 0.000000 15 H 3.963456 2.509068 2.537496 1.757151 0.000000 16 H 4.284425 3.546915 3.904283 3.064223 2.489033 17 H 5.506394 4.579578 4.291389 2.450467 2.515056 18 H 5.421964 5.429464 4.087988 2.651648 3.821703 19 H 5.594055 5.601452 4.981422 3.812378 4.328436 20 H 3.515500 4.251276 3.874915 4.047238 4.175240 21 C 4.910432 5.937606 4.672540 4.605534 5.450019 22 H 5.704786 6.620683 5.604396 5.289487 6.043197 23 H 5.503751 6.448682 4.803312 4.522200 5.679582 24 H 4.720303 6.114028 4.883707 5.296150 6.039182 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 3.068631 2.477520 0.000000 19 H 2.480033 2.513381 1.760528 0.000000 20 H 2.637476 3.794914 3.054817 2.474211 0.000000 21 C 4.251823 4.708714 2.751944 2.775308 2.143757 22 H 4.450157 4.901068 3.088002 2.572727 2.491631 23 H 4.804496 4.895365 2.574481 3.153345 3.069282 24 H 4.953241 5.624597 3.769545 3.778229 2.495984 21 22 23 24 21 C 0.000000 22 H 1.096136 0.000000 23 H 1.097704 1.770821 0.000000 24 H 1.096326 1.771112 1.771291 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.685637 -0.516899 0.246642 2 6 0 -2.055694 0.976506 0.299636 3 6 0 -0.816595 1.878694 0.398867 4 6 0 0.165365 1.614270 -0.753392 5 6 0 0.550605 0.126456 -0.905128 6 6 0 -0.698992 -0.781733 -0.907197 7 1 0 -0.391843 -1.833600 -0.911786 8 1 0 -1.222240 -0.608275 -1.858331 9 6 0 1.595193 -0.314824 0.105894 10 9 0 1.176406 -0.243624 1.394888 11 9 0 1.972842 -1.598158 -0.111063 12 9 0 2.712434 0.446911 0.016292 13 1 0 1.065343 0.000485 -1.866205 14 1 0 -0.304862 1.921809 -1.697106 15 1 0 1.068381 2.223842 -0.643273 16 1 0 -0.317134 1.710743 1.359815 17 1 0 -1.115652 2.933763 0.382163 18 1 0 -2.623074 1.235236 -0.608187 19 1 0 -2.726609 1.162976 1.147808 20 1 0 -1.187003 -0.773391 1.190430 21 6 0 -2.928701 -1.403436 0.110975 22 1 0 -3.622076 -1.240266 0.944114 23 1 0 -3.469630 -1.186894 -0.819326 24 1 0 -2.662001 -2.466782 0.101051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7090756 0.8251893 0.6854244 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.8432359463 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000252 0.000813 0.000058 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.234608286 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364335 0.000130223 0.000190033 2 6 0.000452310 -0.000008508 -0.000122005 3 6 -0.000259455 0.000051909 -0.000132501 4 6 0.000031412 -0.000001802 0.000144194 5 6 -0.000954940 0.000617183 0.000548097 6 6 0.000075368 0.000006404 -0.000045141 7 1 0.000006915 -0.000000257 -0.000300268 8 1 -0.000097122 0.000046382 0.000029904 9 6 0.000478864 0.000352489 -0.000301925 10 9 0.000588988 -0.000035510 -0.000313502 11 9 0.000484846 -0.000559198 0.000474821 12 9 -0.000232847 -0.000588665 -0.000630228 13 1 -0.000019397 0.000197713 0.000070612 14 1 -0.000056223 0.000044101 0.000030047 15 1 0.000294799 -0.000056182 0.000052877 16 1 0.000078392 -0.000063556 -0.000028346 17 1 -0.000058997 0.000069416 0.000290203 18 1 -0.000086223 0.000128643 0.000036672 19 1 -0.000185454 -0.000240581 0.000110391 20 1 -0.000031639 -0.000016356 -0.000030498 21 6 0.000049210 -0.000089951 0.000010210 22 1 -0.000164948 -0.000144337 0.000063002 23 1 -0.000020098 0.000151066 0.000092982 24 1 -0.000009426 0.000009374 -0.000239630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954940 RMS 0.000269042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698856 RMS 0.000252507 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-04 DEPred=-1.36D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 8.4853D-01 2.0742D-01 Trust test= 9.06D-01 RLast= 6.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00260 0.00382 0.00444 0.00540 Eigenvalues --- 0.01792 0.01925 0.03433 0.03510 0.03829 Eigenvalues --- 0.04026 0.04446 0.04553 0.04725 0.04783 Eigenvalues --- 0.04842 0.05312 0.05393 0.05435 0.05455 Eigenvalues --- 0.05820 0.07000 0.07874 0.08117 0.08237 Eigenvalues --- 0.08359 0.08428 0.08499 0.08658 0.09192 Eigenvalues --- 0.12161 0.13992 0.14785 0.15937 0.16001 Eigenvalues --- 0.16020 0.16320 0.17755 0.20104 0.23788 Eigenvalues --- 0.25000 0.25304 0.26938 0.27424 0.27515 Eigenvalues --- 0.28577 0.28634 0.28747 0.28831 0.31320 Eigenvalues --- 0.31711 0.31911 0.31929 0.31960 0.31966 Eigenvalues --- 0.32000 0.32033 0.32070 0.32127 0.32138 Eigenvalues --- 0.32171 0.32591 0.36144 0.44188 0.46726 Eigenvalues --- 0.47322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.34289753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46216 -0.46216 Iteration 1 RMS(Cart)= 0.00807660 RMS(Int)= 0.00002463 Iteration 2 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90920 0.00009 0.00001 0.00004 0.00005 2.90925 R2 2.91223 0.00027 0.00026 0.00082 0.00107 2.91331 R3 2.07454 0.00001 -0.00036 0.00031 -0.00005 2.07449 R4 2.89663 0.00016 -0.00119 0.00132 0.00014 2.89676 R5 2.90253 0.00003 -0.00125 0.00057 -0.00068 2.90185 R6 2.08128 0.00016 -0.00023 0.00063 0.00041 2.08169 R7 2.07379 0.00032 -0.00090 0.00157 0.00067 2.07446 R8 2.90420 0.00015 -0.00003 0.00038 0.00035 2.90455 R9 2.07103 0.00009 -0.00042 0.00059 0.00017 2.07120 R10 2.07258 0.00030 -0.00138 0.00183 0.00044 2.07302 R11 2.91840 0.00030 0.00223 -0.00034 0.00188 2.92029 R12 2.07551 0.00007 -0.00035 0.00048 0.00013 2.07564 R13 2.06935 0.00030 -0.00159 0.00197 0.00038 2.06973 R14 2.91919 0.00039 0.00091 0.00102 0.00193 2.92111 R15 2.87093 0.00170 0.00488 0.00216 0.00704 2.87797 R16 2.07396 0.00015 -0.00102 0.00117 0.00015 2.07412 R17 2.07077 0.00030 -0.00143 0.00187 0.00044 2.07121 R18 2.07744 0.00009 -0.00018 0.00041 0.00024 2.07768 R19 2.56471 -0.00015 -0.00112 0.00053 -0.00059 2.56412 R20 2.56100 -0.00053 -0.00236 0.00064 -0.00172 2.55929 R21 2.56091 -0.00051 -0.00238 0.00071 -0.00168 2.55923 R22 2.07140 0.00022 -0.00048 0.00100 0.00052 2.07191 R23 2.07436 0.00016 -0.00046 0.00080 0.00034 2.07470 R24 2.07176 0.00024 -0.00096 0.00137 0.00041 2.07216 A1 1.92450 -0.00008 0.00006 0.00052 0.00058 1.92508 A2 1.88203 0.00000 0.00046 -0.00044 0.00001 1.88205 A3 1.94891 0.00005 -0.00054 0.00036 -0.00017 1.94873 A4 1.88886 -0.00001 -0.00159 0.00098 -0.00061 1.88825 A5 1.93215 0.00006 -0.00093 0.00064 -0.00028 1.93187 A6 1.88526 -0.00003 0.00260 -0.00213 0.00046 1.88572 A7 1.95854 0.00017 0.00014 0.00079 0.00093 1.95947 A8 1.90006 -0.00007 0.00051 -0.00074 -0.00023 1.89983 A9 1.91601 -0.00005 -0.00046 0.00018 -0.00029 1.91572 A10 1.90801 -0.00007 0.00091 -0.00083 0.00008 1.90809 A11 1.92140 -0.00001 -0.00025 0.00023 -0.00002 1.92138 A12 1.85689 0.00002 -0.00088 0.00033 -0.00055 1.85634 A13 1.94546 -0.00000 0.00068 0.00011 0.00078 1.94624 A14 1.91165 0.00004 0.00079 -0.00022 0.00057 1.91222 A15 1.92207 -0.00003 -0.00168 0.00055 -0.00113 1.92094 A16 1.91755 -0.00002 -0.00087 0.00047 -0.00040 1.91715 A17 1.90532 -0.00000 -0.00087 0.00014 -0.00073 1.90459 A18 1.85985 0.00002 0.00199 -0.00109 0.00090 1.86075 A19 1.98102 0.00006 -0.00010 0.00158 0.00146 1.98247 A20 1.89915 -0.00011 0.00155 -0.00207 -0.00052 1.89864 A21 1.93449 0.00007 -0.00078 0.00067 -0.00012 1.93436 A22 1.86726 -0.00000 0.00130 -0.00144 -0.00014 1.86712 A23 1.91820 -0.00005 -0.00333 0.00197 -0.00136 1.91684 A24 1.85833 0.00003 0.00167 -0.00102 0.00065 1.85898 A25 1.94414 -0.00013 0.00100 0.00142 0.00241 1.94655 A26 1.96705 0.00002 -0.00104 0.00166 0.00061 1.96766 A27 1.88979 0.00001 0.00025 -0.00258 -0.00233 1.88747 A28 1.96744 0.00021 -0.00176 0.00351 0.00175 1.96919 A29 1.88677 -0.00002 -0.00067 -0.00175 -0.00242 1.88435 A30 1.79973 -0.00009 0.00240 -0.00309 -0.00070 1.79904 A31 1.99968 0.00009 -0.00074 0.00319 0.00243 2.00212 A32 1.92575 0.00003 -0.00041 0.00049 0.00007 1.92582 A33 1.89225 -0.00012 0.00154 -0.00293 -0.00139 1.89086 A34 1.91517 -0.00001 -0.00278 0.00199 -0.00079 1.91438 A35 1.86860 -0.00001 0.00159 -0.00195 -0.00036 1.86824 A36 1.85589 0.00002 0.00110 -0.00128 -0.00018 1.85571 A37 1.98738 0.00071 -0.00554 0.00643 0.00087 1.98825 A38 1.93919 0.00084 -0.00302 0.00522 0.00218 1.94137 A39 1.93862 0.00088 -0.00321 0.00532 0.00209 1.94072 A40 1.86263 -0.00083 0.00443 -0.00585 -0.00144 1.86119 A41 1.86262 -0.00091 0.00461 -0.00655 -0.00195 1.86067 A42 1.86707 -0.00092 0.00390 -0.00610 -0.00221 1.86485 A43 1.93865 0.00009 -0.00011 0.00069 0.00058 1.93923 A44 1.93965 -0.00013 -0.00047 -0.00058 -0.00105 1.93860 A45 1.94388 0.00002 -0.00151 0.00123 -0.00028 1.94359 A46 1.87871 0.00000 0.00036 -0.00036 -0.00000 1.87871 A47 1.88088 -0.00003 0.00139 -0.00079 0.00060 1.88149 A48 1.87920 0.00004 0.00048 -0.00028 0.00020 1.87941 D1 -0.95991 0.00009 -0.00178 0.00224 0.00047 -0.95944 D2 1.15451 0.00006 -0.00020 0.00121 0.00101 1.15552 D3 -3.10250 0.00002 -0.00123 0.00128 0.00006 -3.10244 D4 1.09902 0.00004 -0.00339 0.00346 0.00006 1.09908 D5 -3.06975 0.00002 -0.00181 0.00242 0.00060 -3.06915 D6 -1.04358 -0.00003 -0.00284 0.00250 -0.00035 -1.04393 D7 -3.11568 0.00003 -0.00025 0.00078 0.00053 -3.11515 D8 -1.00126 0.00001 0.00133 -0.00026 0.00107 -1.00019 D9 1.02491 -0.00003 0.00030 -0.00018 0.00012 1.02503 D10 0.91540 -0.00010 0.00039 -0.00669 -0.00630 0.90910 D11 3.08712 -0.00002 -0.00424 -0.00120 -0.00544 3.08168 D12 -1.17015 -0.00005 -0.00226 -0.00415 -0.00642 -1.17657 D13 -1.13931 -0.00006 0.00075 -0.00703 -0.00628 -1.14560 D14 1.03241 0.00003 -0.00388 -0.00154 -0.00542 1.02698 D15 3.05832 -0.00001 -0.00190 -0.00450 -0.00640 3.05192 D16 3.08088 -0.00005 -0.00091 -0.00540 -0.00631 3.07457 D17 -1.03059 0.00003 -0.00554 0.00009 -0.00545 -1.03604 D18 0.99532 -0.00001 -0.00356 -0.00287 -0.00643 0.98890 D19 -1.01794 0.00001 0.00026 0.00031 0.00057 -1.01737 D20 1.07323 -0.00001 0.00032 -0.00007 0.00025 1.07348 D21 -3.11468 -0.00004 -0.00041 0.00002 -0.00039 -3.11507 D22 3.11381 0.00003 0.00124 -0.00109 0.00015 3.11396 D23 -1.07821 0.00001 0.00130 -0.00147 -0.00017 -1.07838 D24 1.01707 -0.00001 0.00057 -0.00138 -0.00081 1.01625 D25 1.04862 0.00002 0.00213 -0.00136 0.00077 1.04940 D26 3.13979 0.00000 0.00219 -0.00173 0.00046 3.14024 D27 -1.04812 -0.00002 0.00146 -0.00165 -0.00019 -1.04831 D28 0.97331 -0.00002 0.00054 0.00064 0.00118 0.97449 D29 -1.15249 -0.00001 0.00066 0.00013 0.00078 -1.15171 D30 3.09078 -0.00004 -0.00125 0.00126 0.00001 3.09079 D31 -1.13653 0.00001 -0.00081 0.00163 0.00081 -1.13571 D32 3.02085 0.00001 -0.00070 0.00111 0.00041 3.02127 D33 0.98094 -0.00002 -0.00261 0.00225 -0.00036 0.98058 D34 3.11286 0.00003 -0.00013 0.00158 0.00145 3.11430 D35 0.98705 0.00003 -0.00002 0.00106 0.00105 0.98810 D36 -1.05286 0.00000 -0.00193 0.00220 0.00027 -1.05259 D37 -0.92013 0.00001 0.00213 0.00145 0.00358 -0.91655 D38 1.15670 -0.00004 0.00477 -0.00080 0.00397 1.16067 D39 -3.08866 -0.00003 0.00726 -0.00288 0.00438 -3.08428 D40 1.20225 0.00004 0.00299 0.00156 0.00455 1.20680 D41 -3.00411 -0.00001 0.00562 -0.00068 0.00494 -2.99917 D42 -0.96628 0.00000 0.00812 -0.00277 0.00535 -0.96093 D43 -3.04732 0.00005 0.00439 0.00059 0.00499 -3.04233 D44 -0.97049 0.00001 0.00703 -0.00165 0.00538 -0.96511 D45 1.06734 0.00002 0.00952 -0.00374 0.00579 1.07313 D46 0.85524 -0.00004 -0.00279 -0.00615 -0.00895 0.84630 D47 -1.37621 -0.00023 -0.00038 -0.01347 -0.01385 -1.39007 D48 2.92765 -0.00014 -0.00287 -0.00908 -0.01195 2.91570 D49 -1.23979 0.00007 -0.00554 -0.00355 -0.00909 -1.24888 D50 2.81194 -0.00012 -0.00313 -0.01087 -0.01400 2.79794 D51 0.83262 -0.00003 -0.00562 -0.00647 -0.01209 0.82053 D52 3.03257 0.00006 -0.00653 -0.00256 -0.00909 3.02348 D53 0.80112 -0.00013 -0.00412 -0.00989 -0.01400 0.78712 D54 -1.17821 -0.00004 -0.00661 -0.00549 -0.01209 -1.19030 D55 -0.86306 0.00005 0.00155 0.00854 0.01009 -0.85297 D56 -3.04037 -0.00005 0.00492 0.00388 0.00879 -3.03158 D57 1.23567 -0.00006 0.00416 0.00544 0.00960 1.24527 D58 1.36819 0.00014 -0.00047 0.01486 0.01439 1.38258 D59 -0.80912 0.00004 0.00289 0.01020 0.01310 -0.79603 D60 -2.81627 0.00003 0.00214 0.01176 0.01390 -2.80237 D61 -2.93728 0.00014 0.00108 0.01196 0.01304 -2.92423 D62 1.16860 0.00003 0.00445 0.00730 0.01175 1.18035 D63 -0.83854 0.00003 0.00369 0.00886 0.01255 -0.82599 D64 1.10751 -0.00003 0.00035 -0.00420 -0.00385 1.10366 D65 -3.07196 0.00002 -0.00010 -0.00339 -0.00349 -3.07545 D66 -0.99578 -0.00000 0.00070 -0.00416 -0.00347 -0.99925 D67 -1.11165 -0.00004 0.00134 -0.01050 -0.00916 -1.12081 D68 0.99207 0.00001 0.00089 -0.00970 -0.00880 0.98327 D69 3.06825 -0.00001 0.00169 -0.01047 -0.00878 3.05947 D70 3.14122 -0.00006 0.00156 -0.00827 -0.00672 3.13450 D71 -1.03825 -0.00002 0.00111 -0.00747 -0.00636 -1.04461 D72 1.03793 -0.00004 0.00190 -0.00824 -0.00634 1.03159 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.049239 0.001800 NO RMS Displacement 0.008076 0.001200 NO Predicted change in Energy=-2.183354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016612 -0.010482 0.000104 2 6 0 -0.000320 -0.006118 1.539522 3 6 0 1.426816 -0.006908 2.106385 4 6 0 2.249051 1.173341 1.564735 5 6 0 2.242785 1.275346 0.022769 6 6 0 0.809601 1.170584 -0.546847 7 1 0 0.849184 1.133269 -1.641533 8 1 0 0.290907 2.104814 -0.288040 9 6 0 3.212691 0.303016 -0.635447 10 9 0 2.915364 -1.002810 -0.417438 11 9 0 3.243524 0.474718 -1.978481 12 9 0 4.476232 0.492513 -0.186394 13 1 0 2.647175 2.256749 -0.256492 14 1 0 1.821108 2.108777 1.949792 15 1 0 3.280692 1.129458 1.929937 16 1 0 1.921423 -0.951864 1.853969 17 1 0 1.396742 0.048596 3.201563 18 1 0 -0.534716 0.887725 1.898614 19 1 0 -0.557235 -0.872635 1.919080 20 1 0 0.453112 -0.943142 -0.338436 21 6 0 -1.446674 0.028030 -0.550552 22 1 0 -2.032537 -0.824850 -0.187959 23 1 0 -1.965083 0.944312 -0.239064 24 1 0 -1.453535 -0.002301 -1.646653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539511 0.000000 3 C 2.553412 1.535594 0.000000 4 C 2.997121 2.539966 1.537023 0.000000 5 C 2.599758 2.995698 2.579038 1.545350 0.000000 6 C 1.541655 2.528544 2.967672 2.555543 1.545786 7 H 2.180078 3.484103 3.959867 3.498769 2.175364 8 H 2.156867 2.807282 3.388647 2.852147 2.143466 9 C 3.306146 3.892235 3.286798 2.554774 1.522954 10 F 3.123385 3.650247 3.094717 3.018049 2.415810 11 F 3.844308 4.809373 4.496500 3.745855 2.376443 12 F 4.524757 4.823580 3.847751 2.913815 2.375891 13 H 3.507412 3.918604 3.492363 2.156187 1.097575 14 H 3.416102 2.821116 2.157802 1.098382 2.141457 15 H 3.986970 3.493850 2.181585 1.095254 2.176195 16 H 2.842356 2.164811 1.096034 2.169676 2.901212 17 H 3.500057 2.171901 1.096996 2.161177 3.510760 18 H 2.163226 1.101581 2.165905 2.818228 3.373953 19 H 2.172107 1.097758 2.172793 3.490963 4.006237 20 H 1.097773 2.147171 2.793168 3.365555 2.873167 21 C 1.532900 2.541952 3.913755 4.409598 3.936572 22 H 2.182319 2.790058 4.230859 5.039514 4.767977 23 H 2.182974 2.815490 4.232131 4.589670 4.228982 24 H 2.185549 3.501937 4.730934 5.040267 4.252309 6 7 8 9 10 6 C 0.000000 7 H 1.096037 0.000000 8 H 1.099459 1.757133 0.000000 9 C 2.556436 2.699572 3.450215 0.000000 10 F 3.028965 3.214084 4.069625 1.356876 0.000000 11 F 2.908228 2.506010 3.772632 1.354316 2.174311 12 F 3.746183 3.960236 4.486289 1.354287 2.173863 13 H 2.154238 2.532453 2.361371 2.068934 3.274532 14 H 2.852465 3.846280 2.710982 3.446844 4.059944 15 H 3.498920 4.320607 3.848318 2.696077 3.192210 16 H 3.391880 4.209038 4.073090 3.072343 2.479880 17 H 3.956535 4.993186 4.198599 4.252652 4.063107 18 H 2.804902 3.808952 2.635226 4.561404 4.565224 19 H 3.481922 4.321994 3.802095 4.703202 4.187506 20 H 2.153685 2.483227 3.052686 3.042434 2.464242 21 C 2.529074 2.771778 2.720502 4.668244 4.484163 22 H 3.491175 3.775106 3.740500 5.383748 4.956415 23 H 2.800856 3.150035 2.537451 5.232372 5.257553 24 H 2.776152 2.567501 3.054316 4.784289 4.647501 11 12 13 14 15 11 F 0.000000 12 F 2.175192 0.000000 13 H 2.548827 2.542222 0.000000 14 H 4.486061 3.771641 2.360502 0.000000 15 H 3.963054 2.512742 2.540197 1.757795 0.000000 16 H 4.297762 3.574402 3.908447 3.063783 2.487023 17 H 5.515890 4.599845 4.289250 2.447725 2.516855 18 H 5.429322 5.441787 4.079600 2.653958 3.823186 19 H 5.608218 5.624272 4.979398 3.813958 4.328762 20 H 3.533620 4.274309 3.880713 4.052359 4.175692 21 C 4.923054 5.952240 4.670466 4.610816 5.451051 22 H 5.721159 6.640747 5.603629 5.294027 6.044436 23 H 5.511413 6.457355 4.795385 4.525739 5.679524 24 H 4.732866 6.126935 4.883818 5.302297 6.040346 16 17 18 19 20 16 H 0.000000 17 H 1.758471 0.000000 18 H 3.068990 2.476356 0.000000 19 H 2.480779 2.512262 1.760623 0.000000 20 H 2.638684 3.795468 3.054877 2.474298 0.000000 21 C 4.252762 4.707845 2.751210 2.775136 2.144144 22 H 4.451898 4.900175 3.087097 2.572627 2.493007 23 H 4.804290 4.893066 2.572707 3.152922 3.069206 24 H 4.954429 5.624222 3.768992 3.778265 2.496380 21 22 23 24 21 C 0.000000 22 H 1.096410 0.000000 23 H 1.097882 1.771185 0.000000 24 H 1.096542 1.771897 1.771741 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.693204 -0.519319 0.249532 2 6 0 -2.065492 0.973778 0.295951 3 6 0 -0.829200 1.878878 0.398061 4 6 0 0.158886 1.614886 -0.749299 5 6 0 0.546627 0.126718 -0.901351 6 6 0 -0.699897 -0.787406 -0.898584 7 1 0 -0.387355 -1.837929 -0.894482 8 1 0 -1.221505 -0.623899 -1.852524 9 6 0 1.603219 -0.311980 0.103909 10 9 0 1.198022 -0.235490 1.396611 11 9 0 1.979998 -1.595273 -0.109090 12 9 0 2.720271 0.447013 0.002829 13 1 0 1.055129 0.002859 -1.866107 14 1 0 -0.306795 1.923244 -1.695078 15 1 0 1.061727 2.224066 -0.633713 16 1 0 -0.332999 1.715035 1.361509 17 1 0 -1.131800 2.933090 0.376380 18 1 0 -2.629512 1.228492 -0.615357 19 1 0 -2.741173 1.161772 1.140455 20 1 0 -1.198740 -0.772114 1.196477 21 6 0 -2.934596 -1.407744 0.110137 22 1 0 -3.633319 -1.242769 0.938802 23 1 0 -3.470079 -1.194041 -0.824172 24 1 0 -2.666249 -2.470930 0.104525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7107420 0.8199895 0.6814482 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 715.9784066127 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000902 -0.000651 -0.001012 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.234613373 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141169 0.000240177 0.000168278 2 6 0.000111119 -0.000010841 -0.000151515 3 6 -0.000037587 0.000155323 -0.000166603 4 6 -0.000014325 -0.000117334 -0.000316988 5 6 -0.000097325 -0.000106995 -0.000021046 6 6 0.000212257 -0.000088080 0.000166065 7 1 -0.000034309 0.000013187 -0.000130741 8 1 0.000012636 0.000019208 0.000026961 9 6 -0.000448244 0.000380534 0.000278461 10 9 -0.000408717 -0.000215171 0.000210443 11 9 -0.000056149 0.000044044 -0.000195727 12 9 0.000167968 0.000080905 0.000176585 13 1 0.000115610 0.000039054 -0.000058137 14 1 0.000007990 0.000005197 -0.000009568 15 1 0.000154695 0.000026203 0.000097524 16 1 0.000059715 -0.000113478 -0.000077517 17 1 0.000060654 -0.000056909 0.000144164 18 1 -0.000001154 0.000049725 0.000001549 19 1 -0.000056256 -0.000081184 0.000030510 20 1 0.000157695 -0.000214284 -0.000044935 21 6 0.000057064 -0.000061038 -0.000043076 22 1 -0.000027262 -0.000019430 -0.000020592 23 1 -0.000011768 0.000040216 0.000021587 24 1 -0.000065476 -0.000009030 -0.000085683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448244 RMS 0.000141117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865572 RMS 0.000150030 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.09D-06 DEPred=-2.18D-05 R= 2.33D-01 Trust test= 2.33D-01 RLast= 6.05D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00255 0.00260 0.00438 0.00488 0.00599 Eigenvalues --- 0.01795 0.01935 0.03430 0.03615 0.03830 Eigenvalues --- 0.04123 0.04441 0.04575 0.04693 0.04784 Eigenvalues --- 0.04852 0.05210 0.05394 0.05437 0.05443 Eigenvalues --- 0.05745 0.07005 0.07850 0.08106 0.08227 Eigenvalues --- 0.08293 0.08444 0.08499 0.08665 0.09211 Eigenvalues --- 0.12169 0.14168 0.14803 0.15814 0.16001 Eigenvalues --- 0.16038 0.16524 0.17672 0.19575 0.22811 Eigenvalues --- 0.25002 0.26896 0.27415 0.27459 0.27976 Eigenvalues --- 0.28623 0.28642 0.28806 0.29003 0.31694 Eigenvalues --- 0.31790 0.31910 0.31942 0.31963 0.31999 Eigenvalues --- 0.32032 0.32057 0.32117 0.32132 0.32165 Eigenvalues --- 0.32306 0.32472 0.38256 0.44144 0.46727 Eigenvalues --- 0.47599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.00038679D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40619 0.65716 -0.06335 Iteration 1 RMS(Cart)= 0.00542962 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90925 -0.00008 -0.00003 0.00001 -0.00002 2.90924 R2 2.91331 -0.00012 -0.00060 0.00037 -0.00023 2.91307 R3 2.07449 0.00026 -0.00002 0.00045 0.00043 2.07492 R4 2.89676 0.00009 -0.00024 0.00050 0.00026 2.89702 R5 2.90185 -0.00005 0.00023 -0.00003 0.00021 2.90206 R6 2.08169 0.00004 -0.00027 0.00039 0.00011 2.08180 R7 2.07446 0.00010 -0.00052 0.00081 0.00029 2.07475 R8 2.90455 -0.00010 -0.00021 0.00018 -0.00003 2.90452 R9 2.07120 0.00014 -0.00016 0.00042 0.00026 2.07146 R10 2.07302 0.00014 -0.00045 0.00082 0.00036 2.07339 R11 2.92029 -0.00036 -0.00081 0.00005 -0.00076 2.91953 R12 2.07564 -0.00000 -0.00013 0.00015 0.00003 2.07567 R13 2.06973 0.00018 -0.00044 0.00087 0.00043 2.07016 R14 2.92111 -0.00039 -0.00102 0.00019 -0.00082 2.92029 R15 2.87797 -0.00087 -0.00351 0.00222 -0.00129 2.87668 R16 2.07412 0.00009 -0.00023 0.00046 0.00023 2.07435 R17 2.07121 0.00013 -0.00046 0.00081 0.00035 2.07156 R18 2.07768 0.00002 -0.00017 0.00021 0.00005 2.07772 R19 2.56412 0.00033 0.00020 0.00017 0.00036 2.56449 R20 2.55929 0.00020 0.00070 -0.00047 0.00022 2.55951 R21 2.55923 0.00023 0.00067 -0.00041 0.00026 2.55949 R22 2.07191 0.00002 -0.00037 0.00049 0.00011 2.07203 R23 2.07470 0.00004 -0.00026 0.00039 0.00012 2.07482 R24 2.07216 0.00009 -0.00037 0.00062 0.00024 2.07241 A1 1.92508 0.00008 -0.00033 0.00007 -0.00026 1.92482 A2 1.88205 -0.00007 0.00005 -0.00028 -0.00023 1.88182 A3 1.94873 0.00005 0.00003 0.00044 0.00047 1.94920 A4 1.88825 -0.00000 0.00014 -0.00029 -0.00014 1.88811 A5 1.93187 -0.00007 0.00004 0.00026 0.00030 1.93217 A6 1.88572 0.00001 0.00008 -0.00024 -0.00016 1.88556 A7 1.95947 -0.00012 -0.00053 0.00068 0.00015 1.95962 A8 1.89983 0.00006 0.00021 -0.00045 -0.00024 1.89959 A9 1.91572 0.00001 0.00011 -0.00001 0.00010 1.91582 A10 1.90809 0.00006 0.00008 -0.00028 -0.00020 1.90789 A11 1.92138 0.00001 -0.00002 0.00014 0.00012 1.92150 A12 1.85634 -0.00001 0.00021 -0.00014 0.00007 1.85640 A13 1.94624 0.00008 -0.00037 0.00038 0.00001 1.94625 A14 1.91222 -0.00010 -0.00023 -0.00010 -0.00033 1.91189 A15 1.92094 0.00007 0.00044 0.00008 0.00052 1.92146 A16 1.91715 -0.00002 0.00012 -0.00048 -0.00036 1.91679 A17 1.90459 -0.00005 0.00031 0.00002 0.00034 1.90493 A18 1.86075 0.00000 -0.00026 0.00008 -0.00018 1.86057 A19 1.98247 -0.00020 -0.00088 -0.00029 -0.00116 1.98131 A20 1.89864 0.00016 0.00052 -0.00003 0.00049 1.89913 A21 1.93436 -0.00004 -0.00003 0.00009 0.00006 1.93442 A22 1.86712 -0.00001 0.00026 0.00001 0.00027 1.86738 A23 1.91684 0.00014 0.00035 0.00004 0.00039 1.91723 A24 1.85898 -0.00004 -0.00016 0.00019 0.00004 1.85902 A25 1.94655 0.00037 -0.00129 0.00073 -0.00056 1.94599 A26 1.96766 -0.00027 -0.00051 -0.00139 -0.00190 1.96576 A27 1.88747 -0.00005 0.00142 -0.00000 0.00141 1.88888 A28 1.96919 -0.00029 -0.00128 -0.00048 -0.00176 1.96743 A29 1.88435 -0.00001 0.00134 0.00048 0.00182 1.88617 A30 1.79904 0.00025 0.00074 0.00077 0.00151 1.80055 A31 2.00212 -0.00021 -0.00155 -0.00005 -0.00159 2.00053 A32 1.92582 -0.00004 -0.00010 0.00013 0.00002 1.92585 A33 1.89086 0.00017 0.00104 -0.00042 0.00062 1.89147 A34 1.91438 0.00012 0.00009 0.00034 0.00043 1.91481 A35 1.86824 0.00002 0.00043 0.00001 0.00043 1.86867 A36 1.85571 -0.00003 0.00026 -0.00003 0.00023 1.85593 A37 1.98825 -0.00066 -0.00128 0.00031 -0.00096 1.98729 A38 1.94137 0.00006 -0.00171 0.00239 0.00068 1.94205 A39 1.94072 -0.00004 -0.00168 0.00219 0.00050 1.94122 A40 1.86119 0.00026 0.00146 -0.00167 -0.00021 1.86098 A41 1.86067 0.00033 0.00179 -0.00186 -0.00007 1.86059 A42 1.86485 0.00011 0.00185 -0.00178 0.00007 1.86492 A43 1.93923 0.00002 -0.00036 0.00046 0.00011 1.93934 A44 1.93860 -0.00004 0.00056 -0.00074 -0.00018 1.93842 A45 1.94359 0.00009 -0.00004 0.00045 0.00041 1.94401 A46 1.87871 0.00000 0.00005 -0.00012 -0.00007 1.87864 A47 1.88149 -0.00006 -0.00017 -0.00006 -0.00023 1.88126 A48 1.87941 -0.00002 -0.00005 -0.00001 -0.00006 1.87934 D1 -0.95944 -0.00006 -0.00052 0.00095 0.00043 -0.95901 D2 1.15552 -0.00003 -0.00063 0.00073 0.00010 1.15562 D3 -3.10244 -0.00000 -0.00020 0.00030 0.00010 -3.10234 D4 1.09908 -0.00006 -0.00050 0.00048 -0.00003 1.09905 D5 -3.06915 -0.00003 -0.00061 0.00026 -0.00035 -3.06950 D6 -1.04393 -0.00000 -0.00018 -0.00017 -0.00035 -1.04428 D7 -3.11515 -0.00006 -0.00035 0.00025 -0.00010 -3.11524 D8 -1.00019 -0.00002 -0.00045 0.00003 -0.00042 -1.00061 D9 1.02503 0.00000 -0.00003 -0.00039 -0.00042 1.02461 D10 0.90910 -0.00003 0.00380 -0.00104 0.00275 0.91185 D11 3.08168 -0.00007 0.00265 -0.00051 0.00214 3.08382 D12 -1.17657 -0.00004 0.00350 -0.00072 0.00278 -1.17379 D13 -1.14560 0.00001 0.00383 -0.00057 0.00326 -1.14233 D14 1.02698 -0.00003 0.00269 -0.00004 0.00265 1.02963 D15 3.05192 0.00000 0.00354 -0.00025 0.00329 3.05520 D16 3.07457 0.00004 0.00362 -0.00025 0.00337 3.07794 D17 -1.03604 0.00000 0.00248 0.00028 0.00275 -1.03328 D18 0.98890 0.00003 0.00333 0.00007 0.00340 0.99229 D19 -1.01737 0.00005 -0.00030 -0.00006 -0.00036 -1.01773 D20 1.07348 0.00004 -0.00011 -0.00039 -0.00050 1.07298 D21 -3.11507 0.00004 0.00018 -0.00060 -0.00042 -3.11550 D22 3.11396 -0.00004 0.00008 -0.00065 -0.00057 3.11339 D23 -1.07838 -0.00005 0.00028 -0.00098 -0.00071 -1.07909 D24 1.01625 -0.00004 0.00056 -0.00119 -0.00063 1.01562 D25 1.04940 -0.00000 -0.00017 -0.00030 -0.00047 1.04893 D26 3.14024 -0.00001 0.00003 -0.00064 -0.00061 3.13963 D27 -1.04831 -0.00000 0.00031 -0.00085 -0.00053 -1.04884 D28 0.97449 0.00003 -0.00063 -0.00076 -0.00138 0.97311 D29 -1.15171 0.00006 -0.00037 -0.00033 -0.00071 -1.15242 D30 3.09079 0.00008 -0.00018 -0.00042 -0.00060 3.09019 D31 -1.13571 -0.00001 -0.00060 -0.00044 -0.00104 -1.13675 D32 3.02127 0.00003 -0.00034 -0.00002 -0.00036 3.02091 D33 0.98058 0.00004 -0.00014 -0.00011 -0.00025 0.98033 D34 3.11430 -0.00003 -0.00088 -0.00019 -0.00107 3.11323 D35 0.98810 -0.00000 -0.00062 0.00023 -0.00039 0.98771 D36 -1.05259 0.00001 -0.00042 0.00014 -0.00028 -1.05287 D37 -0.91655 0.00011 -0.00183 0.00093 -0.00090 -0.91745 D38 1.16067 0.00008 -0.00171 0.00074 -0.00096 1.15971 D39 -3.08428 0.00010 -0.00161 0.00102 -0.00059 -3.08487 D40 1.20680 0.00003 -0.00229 0.00073 -0.00156 1.20524 D41 -2.99917 0.00000 -0.00216 0.00054 -0.00162 -3.00079 D42 -0.96093 0.00002 -0.00206 0.00082 -0.00125 -0.96218 D43 -3.04233 -0.00001 -0.00236 0.00057 -0.00179 -3.04412 D44 -0.96511 -0.00003 -0.00223 0.00038 -0.00185 -0.96696 D45 1.07313 -0.00001 -0.00213 0.00066 -0.00148 1.07165 D46 0.84630 -0.00002 0.00493 -0.00047 0.00446 0.85076 D47 -1.39007 0.00028 0.00818 0.00073 0.00890 -1.38117 D48 2.91570 0.00015 0.00670 0.00055 0.00725 2.92295 D49 -1.24888 -0.00010 0.00464 -0.00026 0.00437 -1.24450 D50 2.79794 0.00021 0.00788 0.00093 0.00882 2.80676 D51 0.82053 0.00007 0.00641 0.00075 0.00716 0.82769 D52 3.02348 -0.00011 0.00450 -0.00052 0.00398 3.02747 D53 0.78712 0.00019 0.00775 0.00068 0.00843 0.79554 D54 -1.19030 0.00006 0.00628 0.00049 0.00677 -1.18353 D55 -0.85297 -0.00001 -0.00578 0.00039 -0.00539 -0.85836 D56 -3.03158 0.00011 -0.00455 -0.00002 -0.00457 -3.03615 D57 1.24527 0.00009 -0.00513 -0.00016 -0.00529 1.23998 D58 1.38258 -0.00030 -0.00861 -0.00129 -0.00991 1.37268 D59 -0.79603 -0.00018 -0.00738 -0.00171 -0.00909 -0.80512 D60 -2.80237 -0.00021 -0.00796 -0.00184 -0.00981 -2.81217 D61 -2.92423 -0.00016 -0.00760 -0.00033 -0.00793 -2.93216 D62 1.18035 -0.00003 -0.00637 -0.00074 -0.00711 1.17323 D63 -0.82599 -0.00006 -0.00695 -0.00088 -0.00783 -0.83382 D64 1.10366 0.00005 0.00233 -0.00105 0.00128 1.10494 D65 -3.07545 -0.00004 0.00206 -0.00124 0.00082 -3.07463 D66 -0.99925 0.00012 0.00216 -0.00047 0.00169 -0.99755 D67 -1.12081 0.00001 0.00562 -0.00046 0.00516 -1.11565 D68 0.98327 -0.00007 0.00535 -0.00065 0.00470 0.98796 D69 3.05947 0.00008 0.00545 0.00012 0.00556 3.06503 D70 3.13450 0.00001 0.00420 -0.00126 0.00295 3.13745 D71 -1.04461 -0.00007 0.00393 -0.00144 0.00248 -1.04212 D72 1.03159 0.00008 0.00402 -0.00067 0.00335 1.03495 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.031424 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy=-9.995076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014244 -0.008886 -0.001127 2 6 0 0.002352 -0.007593 1.538285 3 6 0 1.429615 -0.005342 2.105118 4 6 0 2.248956 1.177282 1.564317 5 6 0 2.242364 1.278197 0.022681 6 6 0 0.808912 1.175374 -0.545430 7 1 0 0.846730 1.141843 -1.640487 8 1 0 0.289842 2.108221 -0.282317 9 6 0 3.206260 0.298958 -0.632535 10 9 0 2.898735 -1.004379 -0.412583 11 9 0 3.240462 0.467684 -1.975982 12 9 0 4.470626 0.479691 -0.181781 13 1 0 2.650823 2.257355 -0.259007 14 1 0 1.818537 2.111738 1.949033 15 1 0 3.280788 1.135996 1.929967 16 1 0 1.926499 -0.948852 1.851181 17 1 0 1.400011 0.048467 3.200587 18 1 0 -0.534379 0.884244 1.899060 19 1 0 -0.552280 -0.876416 1.916352 20 1 0 0.458305 -0.939723 -0.341481 21 6 0 -1.444402 0.026404 -0.552134 22 1 0 -2.027786 -0.829185 -0.191749 23 1 0 -1.965708 0.940353 -0.238404 24 1 0 -1.451322 -0.001295 -1.648432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539502 0.000000 3 C 2.553626 1.535703 0.000000 4 C 2.996612 2.540047 1.537005 0.000000 5 C 2.597966 2.994656 2.577707 1.544949 0.000000 6 C 1.541532 2.528204 2.967282 2.554362 1.545350 7 H 2.180127 3.484073 3.960473 3.498323 2.175434 8 H 2.157238 2.806048 3.386159 2.848655 2.143433 9 C 3.296223 3.882198 3.277774 2.552262 1.522272 10 F 3.105760 3.631598 3.081429 3.014961 2.414628 11 F 3.836702 4.802221 4.489799 3.744373 2.376507 12 F 4.515019 4.812644 3.835741 2.910551 2.375830 13 H 3.507838 3.921052 3.492883 2.156981 1.097697 14 H 3.414565 2.821135 2.158159 1.098396 2.141320 15 H 3.987118 3.494189 2.181782 1.095482 2.176301 16 H 2.842721 2.164767 1.096170 2.169497 2.898781 17 H 3.500625 2.172519 1.097189 2.161553 3.510111 18 H 2.163084 1.101640 2.165894 2.818667 3.374359 19 H 2.172284 1.097910 2.173087 3.491207 4.004795 20 H 1.097999 2.147157 2.793270 3.364552 2.869608 21 C 1.533039 2.542460 3.914328 4.409624 3.935688 22 H 2.182563 2.790966 4.231777 5.039862 4.766678 23 H 2.183018 2.815757 4.232571 4.590135 4.229678 24 H 2.186062 3.502624 4.731697 5.040125 4.251239 6 7 8 9 10 6 C 0.000000 7 H 1.096223 0.000000 8 H 1.099485 1.757452 0.000000 9 C 2.554010 2.700704 3.449867 0.000000 10 F 3.022637 3.213214 4.063444 1.357070 0.000000 11 F 2.908563 2.509383 3.777039 1.354433 2.174389 12 F 3.744912 3.962183 4.487892 1.354424 2.174068 13 H 2.155309 2.531324 2.365801 2.069626 3.274745 14 H 2.849292 3.843145 2.704782 3.446220 4.056383 15 H 3.498473 4.321206 3.845151 2.696776 3.196046 16 H 3.391915 4.210541 4.071383 3.060010 2.464336 17 H 3.956255 4.993754 4.195912 4.244773 4.050883 18 H 2.804411 3.808177 2.633603 4.554548 4.549381 19 H 3.481818 4.322233 3.801496 4.690943 4.165311 20 H 2.153638 2.484192 3.053169 3.028250 2.442322 21 C 2.529348 2.770921 2.722933 4.659335 4.465963 22 H 3.491447 3.774472 3.742720 5.372359 4.934579 23 H 2.801431 3.149007 2.540344 5.226469 5.241673 24 H 2.776657 2.566685 3.057447 4.776533 4.632116 11 12 13 14 15 11 F 0.000000 12 F 2.175455 0.000000 13 H 2.549235 2.545140 0.000000 14 H 4.486706 3.773263 2.364180 0.000000 15 H 3.962917 2.511161 2.538880 1.758014 0.000000 16 H 4.287220 3.556157 3.906061 3.064056 2.487348 17 H 5.509979 4.588577 4.290980 2.449211 2.516847 18 H 5.425763 5.435406 4.085120 2.654328 3.823589 19 H 5.598371 5.609881 4.981223 3.814565 4.329249 20 H 3.520339 4.258986 3.877531 4.050691 4.175464 21 C 4.916302 5.943920 4.672679 4.609905 5.451554 22 H 5.711375 6.628923 5.605411 5.293976 6.045211 23 H 5.508793 6.453047 4.800758 4.525212 5.680303 24 H 4.726529 6.119794 4.884628 5.300816 6.040798 16 17 18 19 20 16 H 0.000000 17 H 1.758616 0.000000 18 H 3.068950 2.476763 0.000000 19 H 2.480693 2.513186 1.760836 0.000000 20 H 2.638834 3.795994 3.054882 2.474490 0.000000 21 C 4.253237 4.708936 2.751797 2.775678 2.144311 22 H 4.452444 4.901837 3.088298 2.573604 2.493048 23 H 4.804659 4.893892 2.573054 3.153000 3.069389 24 H 4.955284 5.625439 3.769571 3.779127 2.497087 21 22 23 24 21 C 0.000000 22 H 1.096470 0.000000 23 H 1.097948 1.771241 0.000000 24 H 1.096670 1.771903 1.771856 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.688654 -0.518007 0.247559 2 6 0 -2.058448 0.975508 0.299833 3 6 0 -0.820387 1.878692 0.399061 4 6 0 0.163192 1.615232 -0.752263 5 6 0 0.548036 0.126903 -0.906017 6 6 0 -0.700432 -0.783830 -0.905298 7 1 0 -0.390936 -1.835454 -0.907090 8 1 0 -1.224296 -0.613992 -1.856921 9 6 0 1.598116 -0.313940 0.104082 10 9 0 1.184162 -0.239429 1.394326 11 9 0 1.975922 -1.597172 -0.108211 12 9 0 2.716185 0.444933 0.011891 13 1 0 1.059774 0.002360 -1.869111 14 1 0 -0.305361 1.924823 -1.696236 15 1 0 1.067282 2.223445 -0.639218 16 1 0 -0.320778 1.711713 1.360362 17 1 0 -1.121088 2.933718 0.381107 18 1 0 -2.625805 1.233495 -0.608550 19 1 0 -2.730480 1.162205 1.147726 20 1 0 -1.190314 -0.774038 1.191861 21 6 0 -2.931711 -1.404818 0.111249 22 1 0 -3.626488 -1.241744 0.943678 23 1 0 -3.471318 -1.187464 -0.819918 24 1 0 -2.664887 -2.468484 0.101021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7095054 0.8230269 0.6838385 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.4577334427 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000577 0.000336 0.000745 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.234622582 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018215 -0.000025409 0.000018868 2 6 0.000005943 0.000026959 -0.000045127 3 6 -0.000012467 -0.000016267 -0.000009396 4 6 0.000045668 -0.000035395 -0.000098693 5 6 -0.000049569 -0.000131901 -0.000011250 6 6 0.000110763 -0.000025727 0.000016511 7 1 -0.000014103 0.000012367 -0.000023907 8 1 0.000008635 0.000006556 0.000003401 9 6 -0.000048840 0.000274777 0.000019180 10 9 -0.000076814 -0.000236480 0.000044998 11 9 -0.000061447 0.000059356 -0.000079932 12 9 0.000078473 0.000069084 0.000085460 13 1 0.000037964 -0.000017423 -0.000016936 14 1 0.000006312 0.000001026 0.000000479 15 1 0.000008982 0.000013846 0.000029986 16 1 -0.000019665 0.000015638 0.000039508 17 1 0.000005665 -0.000021785 0.000015663 18 1 -0.000005934 0.000012624 0.000006625 19 1 0.000002297 -0.000004155 0.000002467 20 1 -0.000043253 0.000002837 -0.000002622 21 6 0.000027060 0.000003011 0.000018166 22 1 0.000004287 0.000009864 -0.000013483 23 1 -0.000015787 0.000009838 -0.000000693 24 1 -0.000012385 -0.000003240 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274777 RMS 0.000057276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250981 RMS 0.000037903 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.21D-06 DEPred=-1.00D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0415D-01 Trust test= 9.21D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00255 0.00260 0.00439 0.00500 0.00616 Eigenvalues --- 0.01795 0.02031 0.03457 0.03746 0.03977 Eigenvalues --- 0.04250 0.04440 0.04572 0.04735 0.04780 Eigenvalues --- 0.04851 0.05373 0.05394 0.05439 0.05474 Eigenvalues --- 0.05847 0.07007 0.07861 0.08126 0.08248 Eigenvalues --- 0.08408 0.08435 0.08488 0.08662 0.09203 Eigenvalues --- 0.12167 0.14149 0.14819 0.15954 0.16000 Eigenvalues --- 0.16020 0.16543 0.17852 0.20813 0.24428 Eigenvalues --- 0.25001 0.26913 0.27331 0.27474 0.28012 Eigenvalues --- 0.28624 0.28645 0.28750 0.28965 0.31457 Eigenvalues --- 0.31716 0.31911 0.31939 0.31965 0.31971 Eigenvalues --- 0.32007 0.32033 0.32082 0.32133 0.32151 Eigenvalues --- 0.32267 0.32382 0.37377 0.45238 0.46725 Eigenvalues --- 0.47637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.04042490D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.73015 0.18107 0.08775 0.00102 Iteration 1 RMS(Cart)= 0.00082764 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90924 -0.00002 -0.00000 -0.00010 -0.00010 2.90914 R2 2.91307 0.00001 -0.00003 0.00002 -0.00001 2.91306 R3 2.07492 -0.00002 -0.00011 0.00012 0.00001 2.07493 R4 2.89702 -0.00001 -0.00008 0.00010 0.00002 2.89704 R5 2.90206 0.00000 0.00001 -0.00000 0.00000 2.90206 R6 2.08180 0.00002 -0.00007 0.00012 0.00005 2.08185 R7 2.07475 0.00000 -0.00014 0.00018 0.00004 2.07479 R8 2.90452 0.00002 -0.00002 0.00007 0.00005 2.90457 R9 2.07146 -0.00003 -0.00008 0.00005 -0.00004 2.07142 R10 2.07339 0.00002 -0.00013 0.00022 0.00009 2.07348 R11 2.91953 -0.00004 0.00003 -0.00020 -0.00017 2.91936 R12 2.07567 0.00000 -0.00002 0.00004 0.00002 2.07569 R13 2.07016 0.00002 -0.00015 0.00025 0.00010 2.07026 R14 2.92029 -0.00008 0.00005 -0.00032 -0.00027 2.92002 R15 2.87668 -0.00021 -0.00029 -0.00051 -0.00080 2.87588 R16 2.07435 0.00000 -0.00007 0.00013 0.00006 2.07440 R17 2.07156 0.00002 -0.00013 0.00024 0.00011 2.07167 R18 2.07772 0.00000 -0.00003 0.00006 0.00002 2.07775 R19 2.56449 0.00025 -0.00004 0.00053 0.00048 2.56497 R20 2.55951 0.00008 0.00010 0.00015 0.00025 2.55976 R21 2.55949 0.00011 0.00008 0.00021 0.00029 2.55978 R22 2.07203 -0.00001 -0.00008 0.00007 -0.00001 2.07202 R23 2.07482 0.00001 -0.00006 0.00012 0.00005 2.07488 R24 2.07241 -0.00000 -0.00010 0.00014 0.00004 2.07244 A1 1.92482 -0.00002 0.00002 -0.00012 -0.00010 1.92472 A2 1.88182 0.00001 0.00006 0.00004 0.00010 1.88192 A3 1.94920 0.00000 -0.00011 0.00005 -0.00006 1.94914 A4 1.88811 0.00002 0.00010 0.00019 0.00028 1.88839 A5 1.93217 0.00001 -0.00005 0.00003 -0.00003 1.93214 A6 1.88556 -0.00002 -0.00000 -0.00018 -0.00019 1.88537 A7 1.95962 0.00002 -0.00012 0.00011 -0.00002 1.95961 A8 1.89959 -0.00001 0.00008 -0.00005 0.00003 1.89962 A9 1.91582 -0.00000 -0.00000 0.00000 0.00000 1.91583 A10 1.90789 -0.00001 0.00005 -0.00004 0.00000 1.90789 A11 1.92150 -0.00001 -0.00003 -0.00003 -0.00006 1.92144 A12 1.85640 0.00000 0.00003 0.00001 0.00004 1.85644 A13 1.94625 -0.00004 -0.00007 -0.00001 -0.00008 1.94617 A14 1.91189 0.00001 0.00004 -0.00001 0.00002 1.91191 A15 1.92146 0.00001 -0.00004 0.00010 0.00007 1.92153 A16 1.91679 0.00002 0.00014 0.00003 0.00017 1.91696 A17 1.90493 0.00001 -0.00002 0.00009 0.00006 1.90499 A18 1.86057 -0.00002 -0.00004 -0.00021 -0.00025 1.86032 A19 1.98131 0.00003 0.00018 0.00005 0.00024 1.98155 A20 1.89913 -0.00002 -0.00009 -0.00014 -0.00023 1.89889 A21 1.93442 -0.00000 -0.00000 0.00011 0.00011 1.93453 A22 1.86738 -0.00002 -0.00006 -0.00018 -0.00025 1.86714 A23 1.91723 0.00001 0.00002 0.00029 0.00031 1.91754 A24 1.85902 -0.00000 -0.00007 -0.00015 -0.00023 1.85879 A25 1.94599 -0.00000 -0.00006 0.00046 0.00039 1.94638 A26 1.96576 0.00002 0.00046 -0.00032 0.00014 1.96590 A27 1.88888 0.00001 -0.00017 0.00009 -0.00009 1.88879 A28 1.96743 0.00001 0.00032 -0.00022 0.00011 1.96753 A29 1.88617 0.00001 -0.00028 0.00026 -0.00001 1.88616 A30 1.80055 -0.00004 -0.00035 -0.00029 -0.00064 1.79991 A31 2.00053 0.00003 0.00021 -0.00003 0.00018 2.00071 A32 1.92585 0.00000 -0.00001 0.00010 0.00009 1.92594 A33 1.89147 -0.00002 -0.00005 -0.00011 -0.00016 1.89131 A34 1.91481 0.00000 -0.00004 0.00026 0.00022 1.91503 A35 1.86867 -0.00002 -0.00009 -0.00016 -0.00025 1.86843 A36 1.85593 0.00000 -0.00005 -0.00008 -0.00012 1.85581 A37 1.98729 0.00002 0.00020 -0.00016 0.00004 1.98733 A38 1.94205 -0.00011 -0.00037 0.00005 -0.00032 1.94173 A39 1.94122 -0.00011 -0.00031 0.00002 -0.00030 1.94092 A40 1.86098 0.00006 0.00018 -0.00004 0.00013 1.86111 A41 1.86059 0.00006 0.00018 0.00004 0.00022 1.86081 A42 1.86492 0.00011 0.00017 0.00011 0.00028 1.86520 A43 1.93934 -0.00000 -0.00008 0.00006 -0.00002 1.93931 A44 1.93842 0.00002 0.00014 -0.00003 0.00011 1.93853 A45 1.94401 0.00001 -0.00008 0.00018 0.00010 1.94410 A46 1.87864 -0.00001 0.00002 -0.00004 -0.00003 1.87862 A47 1.88126 -0.00001 0.00000 -0.00015 -0.00015 1.88111 A48 1.87934 -0.00001 -0.00000 -0.00002 -0.00003 1.87932 D1 -0.95901 -0.00001 -0.00015 -0.00028 -0.00044 -0.95945 D2 1.15562 -0.00001 -0.00012 -0.00031 -0.00043 1.15520 D3 -3.10234 -0.00001 -0.00003 -0.00033 -0.00036 -3.10270 D4 1.09905 0.00001 0.00001 -0.00010 -0.00009 1.09896 D5 -3.06950 0.00001 0.00004 -0.00012 -0.00008 -3.06958 D6 -1.04428 0.00001 0.00013 -0.00014 -0.00001 -1.04429 D7 -3.11524 -0.00000 -0.00002 -0.00027 -0.00029 -3.11554 D8 -1.00061 -0.00000 0.00002 -0.00029 -0.00028 -1.00089 D9 1.02461 -0.00000 0.00010 -0.00031 -0.00021 1.02440 D10 0.91185 -0.00001 -0.00018 -0.00008 -0.00026 0.91159 D11 3.08382 0.00002 -0.00008 0.00033 0.00024 3.08406 D12 -1.17379 0.00001 -0.00017 0.00022 0.00005 -1.17375 D13 -1.14233 -0.00002 -0.00032 -0.00018 -0.00050 -1.14283 D14 1.02963 0.00001 -0.00022 0.00023 0.00001 1.02964 D15 3.05520 -0.00000 -0.00031 0.00013 -0.00019 3.05502 D16 3.07794 -0.00001 -0.00035 -0.00008 -0.00043 3.07752 D17 -1.03328 0.00001 -0.00025 0.00033 0.00008 -1.03320 D18 0.99229 0.00000 -0.00034 0.00022 -0.00011 0.99218 D19 -1.01773 -0.00001 0.00005 -0.00028 -0.00023 -1.01796 D20 1.07298 -0.00001 0.00011 -0.00031 -0.00020 1.07278 D21 -3.11550 -0.00001 0.00015 -0.00024 -0.00009 -3.11559 D22 3.11339 0.00001 0.00014 -0.00018 -0.00004 3.11335 D23 -1.07909 0.00001 0.00020 -0.00022 -0.00001 -1.07910 D24 1.01562 0.00002 0.00024 -0.00015 0.00010 1.01572 D25 1.04893 -0.00001 0.00005 -0.00031 -0.00026 1.04867 D26 3.13963 -0.00001 0.00012 -0.00035 -0.00023 3.13941 D27 -1.04884 0.00000 0.00016 -0.00028 -0.00012 -1.04896 D28 0.97311 0.00000 0.00027 0.00001 0.00028 0.97339 D29 -1.15242 -0.00001 0.00012 -0.00002 0.00010 -1.15231 D30 3.09019 0.00000 0.00016 0.00019 0.00035 3.09054 D31 -1.13675 0.00000 0.00021 0.00004 0.00025 -1.13650 D32 3.02091 -0.00001 0.00006 0.00001 0.00007 3.02098 D33 0.98033 0.00000 0.00011 0.00021 0.00032 0.98065 D34 3.11323 0.00001 0.00016 0.00007 0.00023 3.11346 D35 0.98771 -0.00001 0.00001 0.00004 0.00005 0.98776 D36 -1.05287 0.00001 0.00006 0.00025 0.00030 -1.05257 D37 -0.91745 0.00001 -0.00008 0.00067 0.00059 -0.91686 D38 1.15971 -0.00000 -0.00010 0.00037 0.00026 1.15998 D39 -3.08487 -0.00002 -0.00025 0.00016 -0.00009 -3.08495 D40 1.20524 0.00002 0.00001 0.00067 0.00068 1.20592 D41 -3.00079 0.00000 -0.00001 0.00037 0.00036 -3.00043 D42 -0.96218 -0.00001 -0.00016 0.00016 0.00000 -0.96217 D43 -3.04412 0.00002 0.00003 0.00048 0.00051 -3.04361 D44 -0.96696 0.00000 0.00001 0.00018 0.00019 -0.96677 D45 1.07165 -0.00002 -0.00014 -0.00003 -0.00016 1.07149 D46 0.85076 -0.00001 -0.00040 -0.00070 -0.00110 0.84966 D47 -1.38117 -0.00004 -0.00117 -0.00052 -0.00169 -1.38286 D48 2.92295 -0.00000 -0.00089 -0.00005 -0.00094 2.92201 D49 -1.24450 0.00000 -0.00036 -0.00043 -0.00079 -1.24529 D50 2.80676 -0.00003 -0.00113 -0.00025 -0.00138 2.80538 D51 0.82769 0.00001 -0.00085 0.00022 -0.00063 0.82706 D52 3.02747 0.00001 -0.00025 -0.00029 -0.00054 3.02693 D53 0.79554 -0.00002 -0.00102 -0.00011 -0.00113 0.79441 D54 -1.18353 0.00002 -0.00074 0.00036 -0.00038 -1.18391 D55 -0.85836 0.00002 0.00055 0.00041 0.00097 -0.85739 D56 -3.03615 -0.00001 0.00044 0.00009 0.00053 -3.03561 D57 1.23998 0.00000 0.00057 0.00014 0.00070 1.24069 D58 1.37268 0.00005 0.00140 0.00018 0.00158 1.37425 D59 -0.80512 0.00002 0.00128 -0.00014 0.00114 -0.80397 D60 -2.81217 0.00003 0.00141 -0.00010 0.00131 -2.81086 D61 -2.93216 0.00001 0.00098 -0.00013 0.00085 -2.93131 D62 1.17323 -0.00002 0.00087 -0.00045 0.00042 1.17365 D63 -0.83382 -0.00001 0.00099 -0.00040 0.00059 -0.83323 D64 1.10494 0.00001 -0.00001 0.00028 0.00027 1.10521 D65 -3.07463 0.00001 0.00009 0.00015 0.00023 -3.07439 D66 -0.99755 0.00000 -0.00015 0.00033 0.00018 -0.99738 D67 -1.11565 -0.00001 -0.00058 0.00010 -0.00048 -1.11613 D68 0.98796 -0.00001 -0.00049 -0.00003 -0.00051 0.98745 D69 3.06503 -0.00002 -0.00073 0.00015 -0.00057 3.06446 D70 3.13745 0.00000 -0.00020 0.00006 -0.00014 3.13731 D71 -1.04212 0.00000 -0.00011 -0.00007 -0.00018 -1.04230 D72 1.03495 -0.00001 -0.00035 0.00011 -0.00023 1.03471 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003930 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-5.185711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014407 -0.009196 -0.000949 2 6 0 0.002028 -0.007108 1.538411 3 6 0 1.429243 -0.005579 2.105370 4 6 0 2.249270 1.176457 1.564250 5 6 0 2.242340 1.277699 0.022727 6 6 0 0.809161 1.174590 -0.545637 7 1 0 0.846993 1.140786 -1.640743 8 1 0 0.290199 2.107615 -0.282890 9 6 0 3.206711 0.299837 -0.632869 10 9 0 2.900246 -1.004118 -0.413524 11 9 0 3.240344 0.469563 -1.976338 12 9 0 4.471004 0.481771 -0.181927 13 1 0 2.650593 2.257038 -0.258748 14 1 0 1.819330 2.111124 1.949024 15 1 0 3.281117 1.134857 1.929986 16 1 0 1.925524 -0.949509 1.851901 17 1 0 1.399647 0.048468 3.200875 18 1 0 -0.534123 0.885308 1.898704 19 1 0 -0.553203 -0.875400 1.916887 20 1 0 0.457584 -0.940480 -0.340875 21 6 0 -1.444533 0.026412 -0.552043 22 1 0 -2.028206 -0.828874 -0.191413 23 1 0 -1.965650 0.940635 -0.238696 24 1 0 -1.451520 -0.001757 -1.648349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539449 0.000000 3 C 2.553570 1.535705 0.000000 4 C 2.996640 2.539998 1.537031 0.000000 5 C 2.597993 2.994499 2.577854 1.544860 0.000000 6 C 1.541525 2.528068 2.967346 2.554514 1.545209 7 H 2.180228 3.484056 3.960622 3.498519 2.175516 8 H 2.157120 2.805750 3.386266 2.849025 2.143132 9 C 3.297032 3.883125 3.278814 2.551957 1.521851 10 F 3.107295 3.633696 3.083140 3.015007 2.414507 11 F 3.837287 4.802850 4.490678 3.744020 2.375996 12 F 4.515829 4.813555 3.836866 2.909952 2.375359 13 H 3.507777 3.920591 3.492876 2.156858 1.097726 14 H 3.414783 2.821010 2.158018 1.098409 2.141064 15 H 3.987210 3.494258 2.181923 1.095537 2.176488 16 H 2.842635 2.164771 1.096150 2.169628 2.899432 17 H 3.500650 2.172606 1.097237 2.161657 3.510238 18 H 2.163082 1.101669 2.165917 2.818493 3.373723 19 H 2.172258 1.097933 2.173065 3.491179 4.004840 20 H 1.098004 2.147191 2.793255 3.364679 2.870170 21 C 1.533048 2.542373 3.914264 4.409704 3.935621 22 H 2.182552 2.790957 4.231664 5.039891 4.766662 23 H 2.183130 2.815685 4.232643 4.590401 4.229555 24 H 2.186156 3.502609 4.731725 5.040321 4.251365 6 7 8 9 10 6 C 0.000000 7 H 1.096280 0.000000 8 H 1.099496 1.757425 0.000000 9 C 2.553634 2.700235 3.449142 0.000000 10 F 3.022724 3.212868 4.063532 1.357326 0.000000 11 F 2.907683 2.508244 3.775491 1.354565 2.174808 12 F 3.744513 3.961805 4.486947 1.354580 2.174577 13 H 2.155197 2.531581 2.365242 2.068784 3.274358 14 H 2.849714 3.843621 2.705493 3.445541 4.056445 15 H 3.498694 4.321469 3.845604 2.696483 3.195671 16 H 3.392087 4.210834 4.071564 3.062089 2.466822 17 H 3.956410 4.993981 4.196139 4.245734 4.052606 18 H 2.804086 3.807943 2.633039 4.554720 4.550957 19 H 3.481741 4.322301 3.801148 4.692482 4.168176 20 H 2.153847 2.484544 3.053238 3.030073 2.444570 21 C 2.529326 2.770955 2.722710 4.659975 4.467469 22 H 3.491417 3.774504 3.742504 5.373381 4.936565 23 H 2.801522 3.149089 2.540208 5.226788 5.243050 24 H 2.776769 2.566832 3.057371 4.777161 4.633291 11 12 13 14 15 11 F 0.000000 12 F 2.175910 0.000000 13 H 2.548134 2.543889 0.000000 14 H 4.485807 3.771885 2.363587 0.000000 15 H 3.962782 2.510484 2.539174 1.757919 0.000000 16 H 4.289281 3.558719 3.906726 3.064014 2.487631 17 H 5.510809 4.589590 4.290879 2.449044 2.517008 18 H 5.425439 5.435362 4.083951 2.654035 3.823520 19 H 5.599743 5.611559 4.980951 3.814352 4.329355 20 H 3.522316 4.260939 3.878164 4.050960 4.175664 21 C 4.916612 5.944570 4.672449 4.610224 5.451687 22 H 5.712224 6.630053 5.605225 5.294204 6.045286 23 H 5.508510 6.453239 4.800315 4.525731 5.680622 24 H 4.726871 6.120497 4.884719 5.301304 6.041045 16 17 18 19 20 16 H 0.000000 17 H 1.758475 0.000000 18 H 3.068975 2.476978 0.000000 19 H 2.480687 2.513122 1.760906 0.000000 20 H 2.638787 3.795984 3.054946 2.474553 0.000000 21 C 4.253076 4.708954 2.751856 2.775491 2.144183 22 H 4.452153 4.901788 3.088574 2.573466 2.492779 23 H 4.804631 4.894061 2.573093 3.152702 3.069381 24 H 4.955241 5.625536 3.769627 3.779039 2.497072 21 22 23 24 21 C 0.000000 22 H 1.096468 0.000000 23 H 1.097977 1.771245 0.000000 24 H 1.096690 1.771821 1.771879 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.689083 -0.517975 0.247776 2 6 0 -2.059201 0.975452 0.298677 3 6 0 -0.821406 1.878910 0.398758 4 6 0 0.163298 1.615070 -0.751551 5 6 0 0.548054 0.126787 -0.905075 6 6 0 -0.699978 -0.784305 -0.904196 7 1 0 -0.390326 -1.835944 -0.905299 8 1 0 -1.223350 -0.615142 -1.856224 9 6 0 1.598484 -0.313796 0.104140 10 9 0 1.185247 -0.239305 1.394883 11 9 0 1.976034 -1.597155 -0.108676 12 9 0 2.716420 0.445421 0.010888 13 1 0 1.059878 0.002188 -1.868150 14 1 0 -0.304530 1.924499 -1.695951 15 1 0 1.067248 2.223510 -0.638078 16 1 0 -0.322808 1.712569 1.360671 17 1 0 -1.122233 2.933938 0.380154 18 1 0 -2.625587 1.232794 -0.610530 19 1 0 -2.732191 1.162585 1.145744 20 1 0 -1.191685 -0.773401 1.192745 21 6 0 -2.931909 -1.405057 0.111009 22 1 0 -3.627305 -1.241647 0.942852 23 1 0 -3.470950 -1.188365 -0.820674 24 1 0 -2.665023 -2.468736 0.101653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7096015 0.8228351 0.6836318 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.4193806466 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000017 -0.000060 Ang= 0.01 deg. 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(RB3LYP) = -612.234623021 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002988 -0.000013203 -0.000000810 2 6 0.000001512 -0.000000110 -0.000002983 3 6 -0.000001482 -0.000010337 0.000000528 4 6 0.000003778 0.000014691 0.000001373 5 6 -0.000012008 -0.000028122 -0.000005493 6 6 0.000021730 0.000016150 0.000002010 7 1 0.000004130 0.000006023 0.000022891 8 1 -0.000009675 -0.000003335 -0.000003170 9 6 0.000019223 0.000075731 -0.000025786 10 9 0.000001700 -0.000036807 0.000003531 11 9 0.000016670 -0.000020488 0.000036545 12 9 -0.000026253 -0.000024835 -0.000026664 13 1 -0.000003121 -0.000000711 0.000007854 14 1 0.000003673 -0.000004117 0.000012193 15 1 -0.000021739 -0.000000683 -0.000012710 16 1 -0.000002192 -0.000000172 0.000000999 17 1 0.000001038 -0.000003284 -0.000014912 18 1 0.000000604 -0.000005252 -0.000000575 19 1 0.000004518 0.000010743 -0.000001280 20 1 -0.000004683 0.000010022 0.000000590 21 6 0.000000150 0.000008043 0.000001319 22 1 0.000003864 0.000008940 -0.000004209 23 1 0.000001190 -0.000003067 -0.000002778 24 1 0.000000362 0.000004180 0.000011538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075731 RMS 0.000015313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038718 RMS 0.000009070 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.40D-07 DEPred=-5.19D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 5.05D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00255 0.00260 0.00441 0.00501 0.00615 Eigenvalues --- 0.01794 0.02040 0.03456 0.03762 0.04032 Eigenvalues --- 0.04225 0.04450 0.04626 0.04761 0.04818 Eigenvalues --- 0.04864 0.05342 0.05392 0.05438 0.05452 Eigenvalues --- 0.05783 0.07012 0.07874 0.08125 0.08245 Eigenvalues --- 0.08407 0.08442 0.08506 0.08662 0.09208 Eigenvalues --- 0.12168 0.14172 0.14811 0.15924 0.15997 Eigenvalues --- 0.16034 0.16518 0.17835 0.20782 0.24666 Eigenvalues --- 0.25001 0.26900 0.26989 0.27478 0.27875 Eigenvalues --- 0.28460 0.28645 0.28784 0.29198 0.31700 Eigenvalues --- 0.31897 0.31931 0.31938 0.31973 0.32010 Eigenvalues --- 0.32030 0.32072 0.32132 0.32149 0.32259 Eigenvalues --- 0.32409 0.32758 0.39127 0.44742 0.46732 Eigenvalues --- 0.48685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.43584132D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77209 0.20037 0.03057 -0.01169 0.00866 Iteration 1 RMS(Cart)= 0.00015111 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90914 -0.00001 0.00002 -0.00005 -0.00002 2.90911 R2 2.91306 -0.00000 0.00001 -0.00000 0.00000 2.91306 R3 2.07493 -0.00001 -0.00001 -0.00002 -0.00003 2.07490 R4 2.89704 -0.00001 0.00001 -0.00004 -0.00003 2.89701 R5 2.90206 -0.00001 0.00002 -0.00004 -0.00003 2.90203 R6 2.08185 -0.00000 -0.00001 -0.00000 -0.00001 2.08184 R7 2.07479 -0.00001 0.00000 -0.00003 -0.00003 2.07476 R8 2.90457 -0.00000 -0.00001 -0.00000 -0.00001 2.90455 R9 2.07142 -0.00000 0.00001 -0.00002 -0.00001 2.07141 R10 2.07348 -0.00001 -0.00000 -0.00004 -0.00004 2.07344 R11 2.91936 -0.00001 0.00002 -0.00006 -0.00004 2.91932 R12 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 R13 2.07026 -0.00003 -0.00000 -0.00007 -0.00007 2.07019 R14 2.92002 -0.00002 0.00007 -0.00015 -0.00008 2.91994 R15 2.87588 0.00001 0.00015 -0.00013 0.00001 2.87590 R16 2.07440 -0.00000 0.00000 -0.00001 -0.00001 2.07439 R17 2.07167 -0.00002 -0.00001 -0.00005 -0.00006 2.07161 R18 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 R19 2.56497 0.00003 -0.00010 0.00019 0.00009 2.56506 R20 2.55976 -0.00004 -0.00002 -0.00005 -0.00007 2.55969 R21 2.55978 -0.00004 -0.00003 -0.00003 -0.00006 2.55972 R22 2.07202 -0.00001 0.00001 -0.00003 -0.00003 2.07200 R23 2.07488 -0.00001 -0.00001 -0.00001 -0.00002 2.07486 R24 2.07244 -0.00001 0.00000 -0.00004 -0.00003 2.07241 A1 1.92472 0.00000 0.00003 -0.00005 -0.00002 1.92469 A2 1.88192 0.00000 -0.00003 0.00005 0.00003 1.88195 A3 1.94914 -0.00000 0.00001 -0.00002 -0.00001 1.94913 A4 1.88839 -0.00000 -0.00003 0.00004 0.00001 1.88840 A5 1.93214 -0.00000 0.00001 -0.00003 -0.00002 1.93213 A6 1.88537 0.00000 -0.00000 0.00002 0.00002 1.88539 A7 1.95961 -0.00000 -0.00000 0.00001 0.00001 1.95961 A8 1.89962 0.00000 -0.00001 0.00001 -0.00000 1.89961 A9 1.91583 0.00000 0.00000 0.00002 0.00003 1.91585 A10 1.90789 0.00000 -0.00001 0.00002 0.00001 1.90790 A11 1.92144 -0.00000 0.00001 -0.00003 -0.00001 1.92143 A12 1.85644 -0.00000 0.00000 -0.00003 -0.00003 1.85642 A13 1.94617 -0.00000 0.00001 -0.00005 -0.00004 1.94613 A14 1.91191 0.00000 -0.00001 0.00004 0.00003 1.91194 A15 1.92153 0.00000 -0.00000 -0.00000 -0.00001 1.92152 A16 1.91696 0.00000 -0.00001 0.00005 0.00003 1.91699 A17 1.90499 -0.00000 -0.00001 -0.00000 -0.00001 1.90498 A18 1.86032 -0.00000 0.00003 -0.00004 -0.00001 1.86031 A19 1.98155 -0.00000 -0.00002 -0.00004 -0.00006 1.98149 A20 1.89889 -0.00000 0.00001 0.00000 0.00001 1.89891 A21 1.93453 0.00000 -0.00001 0.00002 0.00001 1.93453 A22 1.86714 0.00001 0.00002 0.00010 0.00012 1.86726 A23 1.91754 -0.00001 -0.00002 -0.00003 -0.00005 1.91748 A24 1.85879 -0.00000 0.00002 -0.00004 -0.00002 1.85878 A25 1.94638 -0.00000 -0.00009 0.00005 -0.00003 1.94635 A26 1.96590 0.00000 0.00004 -0.00003 0.00001 1.96591 A27 1.88879 -0.00000 -0.00003 -0.00000 -0.00003 1.88876 A28 1.96753 0.00000 0.00006 -0.00003 0.00004 1.96757 A29 1.88616 -0.00000 -0.00004 0.00003 -0.00002 1.88614 A30 1.79991 0.00000 0.00006 -0.00002 0.00003 1.79995 A31 2.00071 0.00000 0.00002 -0.00004 -0.00001 2.00070 A32 1.92594 0.00000 -0.00001 0.00003 0.00002 1.92596 A33 1.89131 -0.00001 -0.00001 -0.00002 -0.00004 1.89127 A34 1.91503 -0.00001 -0.00001 -0.00003 -0.00005 1.91499 A35 1.86843 0.00001 0.00001 0.00009 0.00010 1.86853 A36 1.85581 -0.00000 0.00000 -0.00002 -0.00002 1.85579 A37 1.98733 0.00000 0.00012 -0.00014 -0.00002 1.98731 A38 1.94173 0.00003 0.00012 -0.00001 0.00010 1.94183 A39 1.94092 0.00003 0.00012 -0.00004 0.00008 1.94100 A40 1.86111 -0.00002 -0.00011 0.00008 -0.00003 1.86108 A41 1.86081 -0.00002 -0.00014 0.00006 -0.00008 1.86074 A42 1.86520 -0.00003 -0.00015 0.00008 -0.00006 1.86514 A43 1.93931 -0.00000 0.00001 -0.00001 -0.00001 1.93931 A44 1.93853 0.00001 -0.00002 0.00005 0.00004 1.93857 A45 1.94410 -0.00000 -0.00001 -0.00001 -0.00002 1.94409 A46 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A47 1.88111 0.00000 0.00002 -0.00003 -0.00001 1.88110 A48 1.87932 -0.00000 -0.00000 -0.00000 -0.00000 1.87931 D1 -0.95945 -0.00000 0.00012 -0.00009 0.00003 -0.95942 D2 1.15520 0.00000 0.00010 -0.00006 0.00004 1.15524 D3 -3.10270 0.00000 0.00010 -0.00008 0.00002 -3.10267 D4 1.09896 -0.00000 0.00009 -0.00004 0.00005 1.09901 D5 -3.06958 0.00000 0.00006 -0.00000 0.00006 -3.06952 D6 -1.04429 -0.00000 0.00006 -0.00002 0.00004 -1.04425 D7 -3.11554 -0.00000 0.00008 0.00000 0.00008 -3.11546 D8 -1.00089 0.00000 0.00005 0.00004 0.00009 -1.00080 D9 1.02440 0.00000 0.00005 0.00001 0.00007 1.02447 D10 0.91159 0.00000 -0.00004 0.00006 0.00002 0.91161 D11 3.08406 -0.00000 -0.00005 0.00001 -0.00004 3.08402 D12 -1.17375 -0.00000 -0.00006 -0.00002 -0.00008 -1.17383 D13 -1.14283 0.00000 -0.00001 -0.00000 -0.00001 -1.14285 D14 1.02964 -0.00000 -0.00002 -0.00005 -0.00007 1.02957 D15 3.05502 -0.00000 -0.00003 -0.00008 -0.00011 3.05491 D16 3.07752 0.00000 0.00000 -0.00003 -0.00003 3.07749 D17 -1.03320 -0.00000 -0.00001 -0.00008 -0.00009 -1.03329 D18 0.99218 -0.00001 -0.00002 -0.00011 -0.00013 0.99205 D19 -1.01796 -0.00000 0.00006 -0.00015 -0.00009 -1.01805 D20 1.07278 -0.00000 0.00005 -0.00012 -0.00007 1.07271 D21 -3.11559 0.00000 0.00004 -0.00010 -0.00006 -3.11565 D22 3.11335 -0.00000 0.00000 -0.00004 -0.00004 3.11330 D23 -1.07910 0.00000 -0.00000 -0.00002 -0.00002 -1.07912 D24 1.01572 0.00000 -0.00002 0.00001 -0.00001 1.01571 D25 1.04867 -0.00000 0.00003 -0.00009 -0.00005 1.04862 D26 3.13941 0.00000 0.00003 -0.00006 -0.00003 3.13937 D27 -1.04896 0.00000 0.00001 -0.00004 -0.00002 -1.04898 D28 0.97339 0.00000 -0.00003 0.00008 0.00005 0.97343 D29 -1.15231 0.00000 -0.00001 0.00002 0.00001 -1.15230 D30 3.09054 0.00000 -0.00004 0.00004 0.00001 3.09055 D31 -1.13650 0.00000 -0.00001 0.00005 0.00004 -1.13646 D32 3.02098 -0.00000 0.00001 -0.00000 0.00000 3.02098 D33 0.98065 -0.00000 -0.00002 0.00002 -0.00000 0.98065 D34 3.11346 0.00000 -0.00002 0.00009 0.00008 3.11354 D35 0.98776 0.00000 0.00000 0.00004 0.00004 0.98780 D36 -1.05257 0.00000 -0.00002 0.00006 0.00003 -1.05253 D37 -0.91686 -0.00001 -0.00014 -0.00001 -0.00015 -0.91701 D38 1.15998 0.00000 -0.00011 0.00008 -0.00003 1.15995 D39 -3.08495 0.00000 -0.00009 0.00005 -0.00004 -3.08499 D40 1.20592 -0.00000 -0.00015 0.00004 -0.00011 1.20581 D41 -3.00043 0.00000 -0.00013 0.00014 0.00001 -3.00042 D42 -0.96217 0.00000 -0.00010 0.00010 0.00000 -0.96217 D43 -3.04361 -0.00000 -0.00013 0.00002 -0.00011 -3.04372 D44 -0.96677 0.00000 -0.00011 0.00012 0.00001 -0.96676 D45 1.07149 0.00000 -0.00008 0.00008 0.00000 1.07149 D46 0.84966 0.00001 0.00015 0.00005 0.00020 0.84986 D47 -1.38286 0.00000 0.00011 0.00006 0.00017 -1.38269 D48 2.92201 -0.00000 0.00003 0.00011 0.00014 2.92215 D49 -1.24529 0.00000 0.00014 0.00001 0.00014 -1.24515 D50 2.80538 0.00000 0.00009 0.00002 0.00011 2.80549 D51 0.82706 -0.00000 0.00001 0.00007 0.00008 0.82714 D52 3.02693 0.00000 0.00011 0.00001 0.00012 3.02705 D53 0.79441 0.00000 0.00006 0.00003 0.00009 0.79450 D54 -1.18391 -0.00000 -0.00001 0.00008 0.00006 -1.18385 D55 -0.85739 -0.00000 -0.00007 -0.00007 -0.00014 -0.85753 D56 -3.03561 -0.00000 -0.00006 -0.00006 -0.00012 -3.03573 D57 1.24069 -0.00000 -0.00006 -0.00006 -0.00012 1.24056 D58 1.37425 -0.00000 -0.00003 -0.00009 -0.00012 1.37413 D59 -0.80397 -0.00000 -0.00002 -0.00007 -0.00010 -0.80407 D60 -2.81086 -0.00000 -0.00003 -0.00008 -0.00010 -2.81096 D61 -2.93131 0.00000 0.00004 -0.00011 -0.00007 -2.93138 D62 1.17365 0.00000 0.00005 -0.00010 -0.00005 1.17361 D63 -0.83323 0.00000 0.00005 -0.00010 -0.00005 -0.83329 D64 1.10521 -0.00000 -0.00012 -0.00023 -0.00034 1.10487 D65 -3.07439 -0.00000 -0.00008 -0.00024 -0.00032 -3.07472 D66 -0.99738 0.00000 -0.00011 -0.00018 -0.00029 -0.99766 D67 -1.11613 -0.00000 -0.00009 -0.00025 -0.00034 -1.11647 D68 0.98745 -0.00000 -0.00006 -0.00026 -0.00032 0.98713 D69 3.06446 0.00000 -0.00008 -0.00020 -0.00028 3.06418 D70 3.13731 -0.00000 -0.00010 -0.00026 -0.00036 3.13695 D71 -1.04230 -0.00000 -0.00007 -0.00027 -0.00034 -1.04264 D72 1.03471 0.00000 -0.00009 -0.00020 -0.00030 1.03442 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.214267D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5415 -DE/DX = 0.0 ! ! R3 R(1,20) 1.098 -DE/DX = 0.0 ! ! R4 R(1,21) 1.533 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1017 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5449 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0984 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5452 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5219 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3573 -DE/DX = 0.0 ! ! R20 R(9,11) 1.3546 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3546 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(21,23) 1.098 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.2782 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.8261 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.6776 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.1969 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.7035 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.024 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2771 -DE/DX = 0.0 ! ! A8 A(1,2,18) 108.84 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.7688 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.314 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.0905 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.3664 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5071 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.5445 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.0954 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.8335 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.148 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5887 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5345 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.7986 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.8403 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.9791 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.8668 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.501 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5194 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.6379 -DE/DX = 0.0 ! ! A27 A(4,5,13) 108.2197 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.7313 -DE/DX = 0.0 ! ! A29 A(6,5,13) 108.0689 -DE/DX = 0.0 ! ! A30 A(9,5,13) 103.1274 -DE/DX = 0.0 ! ! A31 A(1,6,5) 114.6324 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3481 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.3642 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7233 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.0529 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3301 -DE/DX = 0.0 ! ! A37 A(5,9,10) 113.8655 -DE/DX = 0.0 ! ! A38 A(5,9,11) 111.2528 -DE/DX = 0.0 ! ! A39 A(5,9,12) 111.2068 -DE/DX = 0.0 ! ! A40 A(10,9,11) 106.6339 -DE/DX = 0.0 ! ! A41 A(10,9,12) 106.6167 -DE/DX = 0.0 ! ! A42 A(11,9,12) 106.8682 -DE/DX = 0.0 ! ! A43 A(1,21,22) 111.1145 -DE/DX = 0.0 ! ! A44 A(1,21,23) 111.0697 -DE/DX = 0.0 ! ! A45 A(1,21,24) 111.3889 -DE/DX = 0.0 ! ! A46 A(22,21,23) 107.6367 -DE/DX = 0.0 ! ! A47 A(22,21,24) 107.7798 -DE/DX = 0.0 ! ! A48 A(23,21,24) 107.6769 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9725 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.188 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.7714 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 62.9657 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -175.8738 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -59.8332 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -178.5071 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -57.3466 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 58.694 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.2303 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.7036 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.2507 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -65.4795 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 58.9939 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 175.0396 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 176.3286 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.198 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.8477 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) -58.3248 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) 61.4655 -DE/DX = 0.0 ! ! D21 D(2,1,21,24) -178.51 -DE/DX = 0.0 ! ! D22 D(6,1,21,22) 178.3815 -DE/DX = 0.0 ! ! D23 D(6,1,21,23) -61.8282 -DE/DX = 0.0 ! ! D24 D(6,1,21,24) 58.1963 -DE/DX = 0.0 ! ! D25 D(20,1,21,22) 60.0844 -DE/DX = 0.0 ! ! D26 D(20,1,21,23) 179.8747 -DE/DX = 0.0 ! ! D27 D(20,1,21,24) -60.1008 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 55.771 -DE/DX = 0.0 ! ! D29 D(1,2,3,16) -66.0227 -DE/DX = 0.0 ! ! D30 D(1,2,3,17) 177.075 -DE/DX = 0.0 ! ! D31 D(18,2,3,4) -65.1169 -DE/DX = 0.0 ! ! D32 D(18,2,3,16) 173.0894 -DE/DX = 0.0 ! ! D33 D(18,2,3,17) 56.1871 -DE/DX = 0.0 ! ! D34 D(19,2,3,4) 178.3883 -DE/DX = 0.0 ! ! D35 D(19,2,3,16) 56.5946 -DE/DX = 0.0 ! ! D36 D(19,2,3,17) -60.3077 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -52.5324 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 66.4617 -DE/DX = 0.0 ! ! D39 D(2,3,4,15) -176.7548 -DE/DX = 0.0 ! ! D40 D(16,3,4,5) 69.094 -DE/DX = 0.0 ! ! D41 D(16,3,4,14) -171.912 -DE/DX = 0.0 ! ! D42 D(16,3,4,15) -55.1285 -DE/DX = 0.0 ! ! D43 D(17,3,4,5) -174.3858 -DE/DX = 0.0 ! ! D44 D(17,3,4,14) -55.3917 -DE/DX = 0.0 ! ! D45 D(17,3,4,15) 61.3918 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 48.6819 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -79.2318 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 167.4188 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -71.3498 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) 160.7365 -DE/DX = 0.0 ! ! D51 D(14,4,5,13) 47.3871 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) 173.4301 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 45.5164 -DE/DX = 0.0 ! ! D54 D(15,4,5,13) -67.8331 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -49.1247 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -173.9278 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 71.086 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 78.7389 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -46.0642 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -161.0504 -DE/DX = 0.0 ! ! D61 D(13,5,6,1) -167.9515 -DE/DX = 0.0 ! ! D62 D(13,5,6,7) 67.2454 -DE/DX = 0.0 ! ! D63 D(13,5,6,8) -47.7408 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 63.3241 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -176.1497 -DE/DX = 0.0 ! ! D66 D(4,5,9,12) -57.1456 -DE/DX = 0.0 ! ! D67 D(6,5,9,10) -63.9497 -DE/DX = 0.0 ! ! D68 D(6,5,9,11) 56.5766 -DE/DX = 0.0 ! ! D69 D(6,5,9,12) 175.5807 -DE/DX = 0.0 ! ! D70 D(13,5,9,10) 179.7544 -DE/DX = 0.0 ! ! D71 D(13,5,9,11) -59.7194 -DE/DX = 0.0 ! ! D72 D(13,5,9,12) 59.2847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014407 -0.009196 -0.000949 2 6 0 0.002028 -0.007108 1.538411 3 6 0 1.429243 -0.005579 2.105370 4 6 0 2.249270 1.176457 1.564250 5 6 0 2.242340 1.277699 0.022727 6 6 0 0.809161 1.174590 -0.545637 7 1 0 0.846993 1.140786 -1.640743 8 1 0 0.290199 2.107615 -0.282890 9 6 0 3.206711 0.299837 -0.632869 10 9 0 2.900246 -1.004118 -0.413524 11 9 0 3.240344 0.469563 -1.976338 12 9 0 4.471004 0.481771 -0.181927 13 1 0 2.650593 2.257038 -0.258748 14 1 0 1.819330 2.111124 1.949024 15 1 0 3.281117 1.134857 1.929986 16 1 0 1.925524 -0.949509 1.851901 17 1 0 1.399647 0.048468 3.200875 18 1 0 -0.534123 0.885308 1.898704 19 1 0 -0.553203 -0.875400 1.916887 20 1 0 0.457584 -0.940480 -0.340875 21 6 0 -1.444533 0.026412 -0.552043 22 1 0 -2.028206 -0.828874 -0.191413 23 1 0 -1.965650 0.940635 -0.238696 24 1 0 -1.451520 -0.001757 -1.648349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539449 0.000000 3 C 2.553570 1.535705 0.000000 4 C 2.996640 2.539998 1.537031 0.000000 5 C 2.597993 2.994499 2.577854 1.544860 0.000000 6 C 1.541525 2.528068 2.967346 2.554514 1.545209 7 H 2.180228 3.484056 3.960622 3.498519 2.175516 8 H 2.157120 2.805750 3.386266 2.849025 2.143132 9 C 3.297032 3.883125 3.278814 2.551957 1.521851 10 F 3.107295 3.633696 3.083140 3.015007 2.414507 11 F 3.837287 4.802850 4.490678 3.744020 2.375996 12 F 4.515829 4.813555 3.836866 2.909952 2.375359 13 H 3.507777 3.920591 3.492876 2.156858 1.097726 14 H 3.414783 2.821010 2.158018 1.098409 2.141064 15 H 3.987210 3.494258 2.181923 1.095537 2.176488 16 H 2.842635 2.164771 1.096150 2.169628 2.899432 17 H 3.500650 2.172606 1.097237 2.161657 3.510238 18 H 2.163082 1.101669 2.165917 2.818493 3.373723 19 H 2.172258 1.097933 2.173065 3.491179 4.004840 20 H 1.098004 2.147191 2.793255 3.364679 2.870170 21 C 1.533048 2.542373 3.914264 4.409704 3.935621 22 H 2.182552 2.790957 4.231664 5.039891 4.766662 23 H 2.183130 2.815685 4.232643 4.590401 4.229555 24 H 2.186156 3.502609 4.731725 5.040321 4.251365 6 7 8 9 10 6 C 0.000000 7 H 1.096280 0.000000 8 H 1.099496 1.757425 0.000000 9 C 2.553634 2.700235 3.449142 0.000000 10 F 3.022724 3.212868 4.063532 1.357326 0.000000 11 F 2.907683 2.508244 3.775491 1.354565 2.174808 12 F 3.744513 3.961805 4.486947 1.354580 2.174577 13 H 2.155197 2.531581 2.365242 2.068784 3.274358 14 H 2.849714 3.843621 2.705493 3.445541 4.056445 15 H 3.498694 4.321469 3.845604 2.696483 3.195671 16 H 3.392087 4.210834 4.071564 3.062089 2.466822 17 H 3.956410 4.993981 4.196139 4.245734 4.052606 18 H 2.804086 3.807943 2.633039 4.554720 4.550957 19 H 3.481741 4.322301 3.801148 4.692482 4.168176 20 H 2.153847 2.484544 3.053238 3.030073 2.444570 21 C 2.529326 2.770955 2.722710 4.659975 4.467469 22 H 3.491417 3.774504 3.742504 5.373381 4.936565 23 H 2.801522 3.149089 2.540208 5.226788 5.243050 24 H 2.776769 2.566832 3.057371 4.777161 4.633291 11 12 13 14 15 11 F 0.000000 12 F 2.175910 0.000000 13 H 2.548134 2.543889 0.000000 14 H 4.485807 3.771885 2.363587 0.000000 15 H 3.962782 2.510484 2.539174 1.757919 0.000000 16 H 4.289281 3.558719 3.906726 3.064014 2.487631 17 H 5.510809 4.589590 4.290879 2.449044 2.517008 18 H 5.425439 5.435362 4.083951 2.654035 3.823520 19 H 5.599743 5.611559 4.980951 3.814352 4.329355 20 H 3.522316 4.260939 3.878164 4.050960 4.175664 21 C 4.916612 5.944570 4.672449 4.610224 5.451687 22 H 5.712224 6.630053 5.605225 5.294204 6.045286 23 H 5.508510 6.453239 4.800315 4.525731 5.680622 24 H 4.726871 6.120497 4.884719 5.301304 6.041045 16 17 18 19 20 16 H 0.000000 17 H 1.758475 0.000000 18 H 3.068975 2.476978 0.000000 19 H 2.480687 2.513122 1.760906 0.000000 20 H 2.638787 3.795984 3.054946 2.474553 0.000000 21 C 4.253076 4.708954 2.751856 2.775491 2.144183 22 H 4.452153 4.901788 3.088574 2.573466 2.492779 23 H 4.804631 4.894061 2.573093 3.152702 3.069381 24 H 4.955241 5.625536 3.769627 3.779039 2.497072 21 22 23 24 21 C 0.000000 22 H 1.096468 0.000000 23 H 1.097977 1.771245 0.000000 24 H 1.096690 1.771821 1.771879 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.689083 -0.517975 0.247776 2 6 0 -2.059201 0.975452 0.298677 3 6 0 -0.821406 1.878910 0.398758 4 6 0 0.163298 1.615070 -0.751551 5 6 0 0.548054 0.126787 -0.905075 6 6 0 -0.699978 -0.784305 -0.904196 7 1 0 -0.390326 -1.835944 -0.905299 8 1 0 -1.223350 -0.615142 -1.856224 9 6 0 1.598484 -0.313796 0.104140 10 9 0 1.185247 -0.239305 1.394883 11 9 0 1.976034 -1.597155 -0.108676 12 9 0 2.716420 0.445421 0.010888 13 1 0 1.059878 0.002188 -1.868150 14 1 0 -0.304530 1.924499 -1.695951 15 1 0 1.067248 2.223510 -0.638078 16 1 0 -0.322808 1.712569 1.360671 17 1 0 -1.122233 2.933938 0.380154 18 1 0 -2.625587 1.232794 -0.610530 19 1 0 -2.732191 1.162585 1.145744 20 1 0 -1.191685 -0.773401 1.192745 21 6 0 -2.931909 -1.405057 0.111009 22 1 0 -3.627305 -1.241647 0.942852 23 1 0 -3.470950 -1.188365 -0.820674 24 1 0 -2.665023 -2.468736 0.101653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7096015 0.8228351 0.6836318 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71975 -24.71692 -24.71687 -10.42120 -10.21036 Alpha occ. eigenvalues -- -10.19159 -10.18993 -10.18789 -10.18178 -10.18007 Alpha occ. eigenvalues -- -10.17466 -1.29358 -1.20702 -1.20618 -0.84627 Alpha occ. eigenvalues -- -0.78190 -0.75722 -0.68902 -0.67891 -0.62274 Alpha occ. eigenvalues -- -0.59946 -0.57591 -0.57125 -0.56831 -0.50538 Alpha occ. eigenvalues -- -0.47941 -0.45299 -0.45212 -0.44820 -0.44738 Alpha occ. eigenvalues -- -0.42314 -0.41631 -0.41060 -0.40566 -0.39361 Alpha occ. eigenvalues -- -0.38500 -0.38026 -0.37003 -0.35566 -0.34927 Alpha occ. eigenvalues -- -0.33707 -0.31480 -0.30637 -0.30277 Alpha virt. eigenvalues -- 0.07592 0.09701 0.11323 0.12679 0.13941 Alpha virt. eigenvalues -- 0.14496 0.15593 0.16336 0.16525 0.17087 Alpha virt. eigenvalues -- 0.17979 0.18696 0.18780 0.18997 0.19838 Alpha virt. eigenvalues -- 0.21685 0.22143 0.24846 0.25001 0.26096 Alpha virt. eigenvalues -- 0.26890 0.28231 0.29308 0.30449 0.47329 Alpha virt. eigenvalues -- 0.49597 0.49987 0.51609 0.52696 0.53221 Alpha virt. eigenvalues -- 0.54196 0.56614 0.60308 0.62800 0.64057 Alpha virt. eigenvalues -- 0.64968 0.66418 0.68240 0.70163 0.72606 Alpha virt. eigenvalues -- 0.73946 0.74745 0.77615 0.81293 0.83843 Alpha virt. eigenvalues -- 0.84314 0.84647 0.87209 0.88278 0.89850 Alpha virt. eigenvalues -- 0.90850 0.91598 0.92200 0.93072 0.93675 Alpha virt. eigenvalues -- 0.94775 0.96087 0.97726 0.98399 1.00591 Alpha virt. eigenvalues -- 1.06687 1.08568 1.13044 1.14333 1.15203 Alpha virt. eigenvalues -- 1.20964 1.26966 1.28569 1.32884 1.34795 Alpha virt. eigenvalues -- 1.37568 1.37949 1.38253 1.40023 1.42598 Alpha virt. eigenvalues -- 1.43002 1.45290 1.46658 1.50516 1.53010 Alpha virt. eigenvalues -- 1.58529 1.64657 1.70060 1.71987 1.73247 Alpha virt. eigenvalues -- 1.75033 1.76036 1.78594 1.81143 1.82760 Alpha virt. eigenvalues -- 1.84964 1.86351 1.87763 1.87960 1.89875 Alpha virt. eigenvalues -- 1.91679 1.92793 1.94991 1.97891 1.99750 Alpha virt. eigenvalues -- 2.00512 2.02973 2.04465 2.06936 2.07373 Alpha virt. eigenvalues -- 2.07976 2.10192 2.13501 2.15903 2.17633 Alpha virt. eigenvalues -- 2.20916 2.23105 2.23472 2.27540 2.30495 Alpha virt. eigenvalues -- 2.33128 2.35262 2.35792 2.41818 2.42031 Alpha virt. eigenvalues -- 2.44203 2.49032 2.51955 2.53745 2.61919 Alpha virt. eigenvalues -- 2.65448 2.68983 2.72378 2.77562 2.79140 Alpha virt. eigenvalues -- 2.81135 2.85560 2.89955 3.01431 3.08075 Alpha virt. eigenvalues -- 3.10689 4.11696 4.21934 4.25541 4.31657 Alpha virt. eigenvalues -- 4.42870 4.52106 4.59830 4.64664 4.67884 Alpha virt. eigenvalues -- 4.92779 5.36073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885286 0.387649 -0.033921 -0.016574 -0.029500 0.380743 2 C 0.387649 5.034583 0.371308 -0.042569 -0.010341 -0.046979 3 C -0.033921 0.371308 5.012932 0.374838 -0.039467 -0.013879 4 C -0.016574 -0.042569 0.374838 5.082040 0.319765 -0.040222 5 C -0.029500 -0.010341 -0.039467 0.319765 5.274674 0.308664 6 C 0.380743 -0.046979 -0.013879 -0.040222 0.308664 5.124116 7 H -0.032118 0.005024 0.000008 0.005008 -0.037404 0.362973 8 H -0.040319 -0.005732 -0.000705 -0.002744 -0.031258 0.360720 9 C -0.004890 -0.001320 -0.004411 -0.021071 0.333792 -0.020537 10 F 0.000280 -0.001342 0.000279 -0.000398 -0.054562 -0.000464 11 F -0.000416 -0.000009 -0.000000 0.002177 -0.047843 -0.001940 12 F 0.000009 -0.000005 -0.000326 -0.002428 -0.046830 0.002196 13 H 0.004625 -0.000180 0.005030 -0.035049 0.345596 -0.033757 14 H -0.001064 -0.003438 -0.040444 0.367178 -0.032437 -0.002666 15 H 0.000165 0.004336 -0.030879 0.366524 -0.038396 0.005042 16 H -0.004770 -0.037627 0.373105 -0.038577 -0.006030 -0.000358 17 H 0.004556 -0.031813 0.366855 -0.034098 0.004629 0.000080 18 H -0.043045 0.367113 -0.041881 -0.003876 -0.000994 -0.005920 19 H -0.033363 0.366327 -0.031250 0.004688 0.000125 0.005368 20 H 0.375547 -0.047301 -0.002861 -0.000410 -0.005232 -0.047159 21 C 0.369999 -0.046679 0.004409 0.000283 0.003801 -0.047275 22 H -0.028985 -0.003503 0.000021 0.000000 -0.000148 0.004803 23 H -0.032703 -0.006458 0.000030 -0.000004 0.000005 -0.006551 24 H -0.029041 0.004835 -0.000163 -0.000002 0.000054 -0.003407 7 8 9 10 11 12 1 C -0.032118 -0.040319 -0.004890 0.000280 -0.000416 0.000009 2 C 0.005024 -0.005732 -0.001320 -0.001342 -0.000009 -0.000005 3 C 0.000008 -0.000705 -0.004411 0.000279 -0.000000 -0.000326 4 C 0.005008 -0.002744 -0.021071 -0.000398 0.002177 -0.002428 5 C -0.037404 -0.031258 0.333792 -0.054562 -0.047843 -0.046830 6 C 0.362973 0.360720 -0.020537 -0.000464 -0.001940 0.002196 7 H 0.583145 -0.033705 -0.006150 -0.000127 0.009132 0.000081 8 H -0.033705 0.607775 0.003821 -0.000033 0.000076 -0.000031 9 C -0.006150 0.003821 4.075457 0.278643 0.284052 0.283813 10 F -0.000127 -0.000033 0.278643 9.099960 -0.038017 -0.037948 11 F 0.009132 0.000076 0.284052 -0.038017 9.105625 -0.037676 12 F 0.000081 -0.000031 0.283813 -0.037948 -0.037676 9.105517 13 H -0.001031 -0.007094 -0.025072 0.002572 0.000646 0.000666 14 H -0.000118 0.003150 0.003847 -0.000028 -0.000031 0.000068 15 H -0.000152 -0.000108 -0.005917 -0.000153 0.000080 0.008991 16 H -0.000027 0.000104 0.003666 0.007577 0.000015 0.000079 17 H 0.000012 -0.000046 0.000053 0.000100 0.000000 -0.000004 18 H -0.000053 0.005502 0.000103 -0.000013 -0.000000 -0.000000 19 H -0.000160 -0.000055 -0.000001 -0.000009 0.000000 -0.000000 20 H -0.004186 0.006276 0.003833 0.008541 0.000083 0.000020 21 C -0.003135 -0.006231 0.000109 0.000093 0.000002 0.000000 22 H -0.000065 -0.000030 -0.000002 0.000000 0.000000 -0.000000 23 H -0.000276 0.005854 -0.000000 -0.000001 0.000000 -0.000000 24 H 0.004153 -0.000273 -0.000011 0.000001 -0.000003 -0.000000 13 14 15 16 17 18 1 C 0.004625 -0.001064 0.000165 -0.004770 0.004556 -0.043045 2 C -0.000180 -0.003438 0.004336 -0.037627 -0.031813 0.367113 3 C 0.005030 -0.040444 -0.030879 0.373105 0.366855 -0.041881 4 C -0.035049 0.367178 0.366524 -0.038577 -0.034098 -0.003876 5 C 0.345596 -0.032437 -0.038396 -0.006030 0.004629 -0.000994 6 C -0.033757 -0.002666 0.005042 -0.000358 0.000080 -0.005920 7 H -0.001031 -0.000118 -0.000152 -0.000027 0.000012 -0.000053 8 H -0.007094 0.003150 -0.000108 0.000104 -0.000046 0.005502 9 C -0.025072 0.003847 -0.005917 0.003666 0.000053 0.000103 10 F 0.002572 -0.000028 -0.000153 0.007577 0.000100 -0.000013 11 F 0.000646 -0.000031 0.000080 0.000015 0.000000 -0.000000 12 F 0.000666 0.000068 0.008991 0.000079 -0.000004 -0.000000 13 H 0.595800 -0.007038 -0.000875 -0.000082 -0.000124 -0.000087 14 H -0.007038 0.601437 -0.033041 0.005611 -0.005457 0.005050 15 H -0.000875 -0.033041 0.578368 -0.003624 -0.002096 -0.000026 16 H -0.000082 0.005611 -0.003624 0.582599 -0.034488 0.005630 17 H -0.000124 -0.005457 -0.002096 -0.034488 0.605077 -0.004690 18 H -0.000087 0.005050 -0.000026 0.005630 -0.004690 0.626545 19 H 0.000012 -0.000037 -0.000150 -0.004088 -0.002365 -0.037503 20 H -0.000085 0.000108 -0.000020 0.003772 -0.000037 0.006301 21 C -0.000112 -0.000052 0.000006 0.000018 -0.000137 -0.005337 22 H 0.000002 0.000000 -0.000000 -0.000005 -0.000002 -0.000260 23 H -0.000003 0.000000 -0.000000 0.000005 0.000000 0.005590 24 H -0.000001 0.000000 -0.000000 0.000002 0.000002 -0.000038 19 20 21 22 23 24 1 C -0.033363 0.375547 0.369999 -0.028985 -0.032703 -0.029041 2 C 0.366327 -0.047301 -0.046679 -0.003503 -0.006458 0.004835 3 C -0.031250 -0.002861 0.004409 0.000021 0.000030 -0.000163 4 C 0.004688 -0.000410 0.000283 0.000000 -0.000004 -0.000002 5 C 0.000125 -0.005232 0.003801 -0.000148 0.000005 0.000054 6 C 0.005368 -0.047159 -0.047275 0.004803 -0.006551 -0.003407 7 H -0.000160 -0.004186 -0.003135 -0.000065 -0.000276 0.004153 8 H -0.000055 0.006276 -0.006231 -0.000030 0.005854 -0.000273 9 C -0.000001 0.003833 0.000109 -0.000002 -0.000000 -0.000011 10 F -0.000009 0.008541 0.000093 0.000000 -0.000001 0.000001 11 F 0.000000 0.000083 0.000002 0.000000 0.000000 -0.000003 12 F -0.000000 0.000020 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000012 -0.000085 -0.000112 0.000002 -0.000003 -0.000001 14 H -0.000037 0.000108 -0.000052 0.000000 0.000000 0.000000 15 H -0.000150 -0.000020 0.000006 -0.000000 -0.000000 -0.000000 16 H -0.004088 0.003772 0.000018 -0.000005 0.000005 0.000002 17 H -0.002365 -0.000037 -0.000137 -0.000002 0.000000 0.000002 18 H -0.037503 0.006301 -0.005337 -0.000260 0.005590 -0.000038 19 H 0.604879 -0.004707 -0.003538 0.004368 -0.000290 -0.000066 20 H -0.004707 0.612697 -0.041300 -0.003178 0.005418 -0.003124 21 C -0.003538 -0.041300 5.113345 0.369561 0.370623 0.368356 22 H 0.004368 -0.003178 0.369561 0.575494 -0.031283 -0.029927 23 H -0.000290 0.005418 0.370623 -0.031283 0.583995 -0.031786 24 H -0.000066 -0.003124 0.368356 -0.029927 -0.031786 0.577723 Mulliken charges: 1 1 C -0.078151 2 C -0.255880 3 C -0.268626 4 C -0.284477 5 C -0.210661 6 C -0.283592 7 H 0.149170 8 H 0.135086 9 C 0.818192 10 F -0.264951 11 F -0.275953 12 F -0.276192 13 H 0.155638 14 H 0.139402 15 H 0.151927 16 H 0.147493 17 H 0.133994 18 H 0.121890 19 H 0.131816 20 H 0.137004 21 C -0.446809 22 H 0.143135 23 H 0.137832 24 H 0.142715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058853 2 C -0.002174 3 C 0.012861 4 C 0.006851 5 C -0.055023 6 C 0.000663 9 C 0.818192 10 F -0.264951 11 F -0.275953 12 F -0.276192 21 C -0.023126 Electronic spatial extent (au): = 1785.6237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5353 Y= 0.6368 Z= -1.0905 Tot= 1.9879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9420 YY= -65.3393 ZZ= -64.2299 XY= 0.6778 XZ= -1.1280 YZ= -0.1431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7716 YY= 0.8311 ZZ= 1.9405 XY= 0.6778 XZ= -1.1280 YZ= -0.1431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7325 YYY= -7.9997 ZZZ= 7.2104 XYY= 13.1817 XXY= -1.4356 XXZ= 3.3666 XZZ= 13.8305 YZZ= -2.8487 YYZ= 3.4664 XYZ= 0.1624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1312.3231 YYYY= -605.7630 ZZZZ= -266.3512 XXXY= -21.8447 XXXZ= 7.8149 YYYX= -14.5656 YYYZ= -2.0470 ZZZX= 7.8915 ZZZY= -1.6982 XXYY= -323.1823 XXZZ= -251.3205 YYZZ= -148.6234 XXYZ= -1.5118 YYXZ= 4.0609 ZZXY= -7.0974 N-N= 7.164193806466D+02 E-N=-2.869732835492D+03 KE= 6.071835933319D+02 B after Tr= 0.008007 0.001497 -0.005966 Rot= 0.999994 0.001982 -0.000022 0.002751 Ang= 0.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 F,9,B9,5,A8,6,D7,0 F,9,B10,5,A9,6,D8,0 F,9,B11,5,A10,6,D9,0 H,5,B12,6,A11,1,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 Variables: B1=1.53944877 B2=1.53570468 B3=1.53703092 B4=1.54486 B5=1.54152496 B6=1.09628028 B7=1.09949631 B8=1.52185107 B9=1.35732572 B10=1.35456498 B11=1.35457978 B12=1.09772609 B13=1.09840867 B14=1.09553663 B15=1.09615013 B16=1.09723653 B17=1.10166902 B18=1.09793338 B19=1.09800438 B20=1.53304787 B21=1.09646753 B22=1.09797697 B23=1.09669006 A1=112.27710948 A2=111.50705422 A3=113.53446615 A4=110.27816426 A5=110.34807964 A6=108.36415713 A7=112.73127539 A8=113.86545568 A9=111.25276108 A10=111.20679034 A11=108.06888036 A12=108.79862583 A13=110.84029646 A14=109.54448693 A15=110.09535609 A16=108.84003424 A17=109.76877142 A18=107.82610778 A19=111.67756944 A20=111.11450658 A21=111.06965553 A22=111.38893507 D1=55.77098631 D2=-52.53235797 D3=-54.97245538 D4=176.70361527 D5=-67.25067211 D6=78.73888938 D7=-63.94965745 D8=56.57659044 D9=175.58067869 D10=-167.9514862 D11=66.46172579 D12=-176.75476905 D13=-66.02271106 D14=177.07497187 D15=66.18797435 D16=-177.77142658 D17=62.96572618 D18=-178.50705056 D19=-58.32480694 D20=61.46551074 D21=-178.51002039 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C8H13F3\BESSELMAN\11-Oct-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H13F3 C Isomer 1 \\0,1\C,-0.0144065105,-0.0091962795,-0.0009487036\C,0.0020279425,-0.00 71078994,1.5384109286\C,1.4292432766,-0.0055790214,2.1053702875\C,2.24 92702916,1.1764568733,1.5642502595\C,2.2423400191,1.277699372,0.022726 8771\C,0.8091606619,1.1745903812,-0.5456371013\H,0.8469934067,1.140785 557,-1.6407427396\H,0.2901993727,2.1076152319,-0.2828901651\C,3.206710 514,0.2998372485,-0.6328689539\F,2.9002455449,-1.0041182471,-0.4135235 455\F,3.2403439807,0.469563144,-1.9763376759\F,4.4710038495,0.48177063 38,-0.1819266107\H,2.6505933786,2.2570377916,-0.2587478704\H,1.8193304 524,2.1111239557,1.9490239552\H,3.2811167902,1.1348567969,1.9299861432 \H,1.9255242694,-0.9495089249,1.8519011214\H,1.3996469579,0.048467664, 3.2008752035\H,-0.534122909,0.885307962,1.8987036083\H,-0.5532033887,- 0.8754004463,1.9168867188\H,0.4575840968,-0.9404796229,-0.3408749096\C ,-1.4445332629,0.0264118839,-0.5520433375\H,-2.0282056362,-0.828873805 6,-0.191413343\H,-1.9656504581,0.9406348474,-0.2386958016\H,-1.4515199 296,-0.0017567785,-1.6483493135\\Version=ES64L-G16RevC.01\State=1-A\HF =-612.234623\RMSD=3.337e-09\RMSF=1.531e-05\Dipole=-0.5464879,0.4112001 ,0.3793973\Quadrupole=-1.7377497,1.524717,0.2130327,0.6912992,1.069022 9,-0.0874316\PG=C01 [X(C8H13F3)]\\@ The archive entry for this job was punched. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 28 minutes 27.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:31:22 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" ------------------ C8H13F3 C Isomer 1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0144065105,-0.0091962795,-0.0009487036 C,0,0.0020279425,-0.0071078994,1.5384109286 C,0,1.4292432766,-0.0055790214,2.1053702875 C,0,2.2492702916,1.1764568733,1.5642502595 C,0,2.2423400191,1.277699372,0.0227268771 C,0,0.8091606619,1.1745903812,-0.5456371013 H,0,0.8469934067,1.140785557,-1.6407427396 H,0,0.2901993727,2.1076152319,-0.2828901651 C,0,3.206710514,0.2998372485,-0.6328689539 F,0,2.9002455449,-1.0041182471,-0.4135235455 F,0,3.2403439807,0.469563144,-1.9763376759 F,0,4.4710038495,0.4817706338,-0.1819266107 H,0,2.6505933786,2.2570377916,-0.2587478704 H,0,1.8193304524,2.1111239557,1.9490239552 H,0,3.2811167902,1.1348567969,1.9299861432 H,0,1.9255242694,-0.9495089249,1.8519011214 H,0,1.3996469579,0.048467664,3.2008752035 H,0,-0.534122909,0.885307962,1.8987036083 H,0,-0.5532033887,-0.8754004463,1.9168867188 H,0,0.4575840968,-0.9404796229,-0.3408749096 C,0,-1.4445332629,0.0264118839,-0.5520433375 H,0,-2.0282056362,-0.8288738056,-0.191413343 H,0,-1.9656504581,0.9406348474,-0.2386958016 H,0,-1.4515199296,-0.0017567785,-1.6483493135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5415 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.533 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5357 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.1017 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.537 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5449 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5452 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5219 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0977 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3573 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.3546 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.3546 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.2782 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 107.8261 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.6776 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.1969 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.7035 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.024 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2771 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 108.84 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.7688 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.314 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.0905 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.3664 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5071 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.5445 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.0954 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.8335 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.148 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.5887 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5345 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 108.7986 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.8403 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 106.9791 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.8668 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.501 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5194 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 112.6379 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 108.2197 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 112.7313 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 108.0689 calculate D2E/DX2 analytically ! ! A30 A(9,5,13) 103.1274 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 114.6324 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.3481 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 108.3642 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.7233 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 107.0529 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.3301 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 113.8655 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 111.2528 calculate D2E/DX2 analytically ! ! A39 A(5,9,12) 111.2068 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 106.6339 calculate D2E/DX2 analytically ! ! A41 A(10,9,12) 106.6167 calculate D2E/DX2 analytically ! ! A42 A(11,9,12) 106.8682 calculate D2E/DX2 analytically ! ! A43 A(1,21,22) 111.1145 calculate D2E/DX2 analytically ! ! A44 A(1,21,23) 111.0697 calculate D2E/DX2 analytically ! ! A45 A(1,21,24) 111.3889 calculate D2E/DX2 analytically ! ! A46 A(22,21,23) 107.6367 calculate D2E/DX2 analytically ! ! A47 A(22,21,24) 107.7798 calculate D2E/DX2 analytically ! ! A48 A(23,21,24) 107.6769 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9725 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 66.188 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.7714 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 62.9657 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -175.8738 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -59.8332 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -178.5071 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -57.3466 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 58.694 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.2303 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.7036 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -67.2507 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -65.4795 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 58.9939 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 175.0396 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 176.3286 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -59.198 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.8477 calculate D2E/DX2 analytically ! ! D19 D(2,1,21,22) -58.3248 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,23) 61.4655 calculate D2E/DX2 analytically ! ! D21 D(2,1,21,24) -178.51 calculate D2E/DX2 analytically ! ! D22 D(6,1,21,22) 178.3815 calculate D2E/DX2 analytically ! ! D23 D(6,1,21,23) -61.8282 calculate D2E/DX2 analytically ! ! D24 D(6,1,21,24) 58.1963 calculate D2E/DX2 analytically ! ! D25 D(20,1,21,22) 60.0844 calculate D2E/DX2 analytically ! ! D26 D(20,1,21,23) 179.8747 calculate D2E/DX2 analytically ! ! D27 D(20,1,21,24) -60.1008 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 55.771 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,16) -66.0227 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,17) 177.075 calculate D2E/DX2 analytically ! ! D31 D(18,2,3,4) -65.1169 calculate D2E/DX2 analytically ! ! D32 D(18,2,3,16) 173.0894 calculate D2E/DX2 analytically ! ! D33 D(18,2,3,17) 56.1871 calculate D2E/DX2 analytically ! ! D34 D(19,2,3,4) 178.3883 calculate D2E/DX2 analytically ! ! D35 D(19,2,3,16) 56.5946 calculate D2E/DX2 analytically ! ! D36 D(19,2,3,17) -60.3077 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -52.5324 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,14) 66.4617 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,15) -176.7548 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,5) 69.094 calculate D2E/DX2 analytically ! ! D41 D(16,3,4,14) -171.912 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,15) -55.1285 calculate D2E/DX2 analytically ! ! D43 D(17,3,4,5) -174.3858 calculate D2E/DX2 analytically ! ! D44 D(17,3,4,14) -55.3917 calculate D2E/DX2 analytically ! ! D45 D(17,3,4,15) 61.3918 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 48.6819 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -79.2318 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,13) 167.4188 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) -71.3498 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) 160.7365 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,13) 47.3871 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) 173.4301 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 45.5164 calculate D2E/DX2 analytically ! ! D54 D(15,4,5,13) -67.8331 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -49.1247 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -173.9278 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 71.086 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 78.7389 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -46.0642 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -161.0504 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,1) -167.9515 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,7) 67.2454 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,8) -47.7408 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) 63.3241 calculate D2E/DX2 analytically ! ! D65 D(4,5,9,11) -176.1497 calculate D2E/DX2 analytically ! ! D66 D(4,5,9,12) -57.1456 calculate D2E/DX2 analytically ! ! D67 D(6,5,9,10) -63.9497 calculate D2E/DX2 analytically ! ! D68 D(6,5,9,11) 56.5766 calculate D2E/DX2 analytically ! ! D69 D(6,5,9,12) 175.5807 calculate D2E/DX2 analytically ! ! D70 D(13,5,9,10) 179.7544 calculate D2E/DX2 analytically ! ! D71 D(13,5,9,11) -59.7194 calculate D2E/DX2 analytically ! ! D72 D(13,5,9,12) 59.2847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014407 -0.009196 -0.000949 2 6 0 0.002028 -0.007108 1.538411 3 6 0 1.429243 -0.005579 2.105370 4 6 0 2.249270 1.176457 1.564250 5 6 0 2.242340 1.277699 0.022727 6 6 0 0.809161 1.174590 -0.545637 7 1 0 0.846993 1.140786 -1.640743 8 1 0 0.290199 2.107615 -0.282890 9 6 0 3.206711 0.299837 -0.632869 10 9 0 2.900246 -1.004118 -0.413524 11 9 0 3.240344 0.469563 -1.976338 12 9 0 4.471004 0.481771 -0.181927 13 1 0 2.650593 2.257038 -0.258748 14 1 0 1.819330 2.111124 1.949024 15 1 0 3.281117 1.134857 1.929986 16 1 0 1.925524 -0.949509 1.851901 17 1 0 1.399647 0.048468 3.200875 18 1 0 -0.534123 0.885308 1.898704 19 1 0 -0.553203 -0.875400 1.916887 20 1 0 0.457584 -0.940480 -0.340875 21 6 0 -1.444533 0.026412 -0.552043 22 1 0 -2.028206 -0.828874 -0.191413 23 1 0 -1.965650 0.940635 -0.238696 24 1 0 -1.451520 -0.001757 -1.648349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539449 0.000000 3 C 2.553570 1.535705 0.000000 4 C 2.996640 2.539998 1.537031 0.000000 5 C 2.597993 2.994499 2.577854 1.544860 0.000000 6 C 1.541525 2.528068 2.967346 2.554514 1.545209 7 H 2.180228 3.484056 3.960622 3.498519 2.175516 8 H 2.157120 2.805750 3.386266 2.849025 2.143132 9 C 3.297032 3.883125 3.278814 2.551957 1.521851 10 F 3.107295 3.633696 3.083140 3.015007 2.414507 11 F 3.837287 4.802850 4.490678 3.744020 2.375996 12 F 4.515829 4.813555 3.836866 2.909952 2.375359 13 H 3.507777 3.920591 3.492876 2.156858 1.097726 14 H 3.414783 2.821010 2.158018 1.098409 2.141064 15 H 3.987210 3.494258 2.181923 1.095537 2.176488 16 H 2.842635 2.164771 1.096150 2.169628 2.899432 17 H 3.500650 2.172606 1.097237 2.161657 3.510238 18 H 2.163082 1.101669 2.165917 2.818493 3.373723 19 H 2.172258 1.097933 2.173065 3.491179 4.004840 20 H 1.098004 2.147191 2.793255 3.364679 2.870170 21 C 1.533048 2.542373 3.914264 4.409704 3.935621 22 H 2.182552 2.790957 4.231664 5.039891 4.766662 23 H 2.183130 2.815685 4.232643 4.590401 4.229555 24 H 2.186156 3.502609 4.731725 5.040321 4.251365 6 7 8 9 10 6 C 0.000000 7 H 1.096280 0.000000 8 H 1.099496 1.757425 0.000000 9 C 2.553634 2.700235 3.449142 0.000000 10 F 3.022724 3.212868 4.063532 1.357326 0.000000 11 F 2.907683 2.508244 3.775491 1.354565 2.174808 12 F 3.744513 3.961805 4.486947 1.354580 2.174577 13 H 2.155197 2.531581 2.365242 2.068784 3.274358 14 H 2.849714 3.843621 2.705493 3.445541 4.056445 15 H 3.498694 4.321469 3.845604 2.696483 3.195671 16 H 3.392087 4.210834 4.071564 3.062089 2.466822 17 H 3.956410 4.993981 4.196139 4.245734 4.052606 18 H 2.804086 3.807943 2.633039 4.554720 4.550957 19 H 3.481741 4.322301 3.801148 4.692482 4.168176 20 H 2.153847 2.484544 3.053238 3.030073 2.444570 21 C 2.529326 2.770955 2.722710 4.659975 4.467469 22 H 3.491417 3.774504 3.742504 5.373381 4.936565 23 H 2.801522 3.149089 2.540208 5.226788 5.243050 24 H 2.776769 2.566832 3.057371 4.777161 4.633291 11 12 13 14 15 11 F 0.000000 12 F 2.175910 0.000000 13 H 2.548134 2.543889 0.000000 14 H 4.485807 3.771885 2.363587 0.000000 15 H 3.962782 2.510484 2.539174 1.757919 0.000000 16 H 4.289281 3.558719 3.906726 3.064014 2.487631 17 H 5.510809 4.589590 4.290879 2.449044 2.517008 18 H 5.425439 5.435362 4.083951 2.654035 3.823520 19 H 5.599743 5.611559 4.980951 3.814352 4.329355 20 H 3.522316 4.260939 3.878164 4.050960 4.175664 21 C 4.916612 5.944570 4.672449 4.610224 5.451687 22 H 5.712224 6.630053 5.605225 5.294204 6.045286 23 H 5.508510 6.453239 4.800315 4.525731 5.680622 24 H 4.726871 6.120497 4.884719 5.301304 6.041045 16 17 18 19 20 16 H 0.000000 17 H 1.758475 0.000000 18 H 3.068975 2.476978 0.000000 19 H 2.480687 2.513122 1.760906 0.000000 20 H 2.638787 3.795984 3.054946 2.474553 0.000000 21 C 4.253076 4.708954 2.751856 2.775491 2.144183 22 H 4.452153 4.901788 3.088574 2.573466 2.492779 23 H 4.804631 4.894061 2.573093 3.152702 3.069381 24 H 4.955241 5.625536 3.769627 3.779039 2.497072 21 22 23 24 21 C 0.000000 22 H 1.096468 0.000000 23 H 1.097977 1.771245 0.000000 24 H 1.096690 1.771821 1.771879 0.000000 Stoichiometry C8H13F3 Framework group C1[X(C8H13F3)] Deg. of freedom 66 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 -1.689083 -0.517975 0.247776 2 6 0 -2.059201 0.975452 0.298677 3 6 0 -0.821406 1.878910 0.398758 4 6 0 0.163298 1.615070 -0.751551 5 6 0 0.548054 0.126787 -0.905075 6 6 0 -0.699978 -0.784305 -0.904196 7 1 0 -0.390326 -1.835944 -0.905299 8 1 0 -1.223350 -0.615142 -1.856224 9 6 0 1.598484 -0.313796 0.104140 10 9 0 1.185247 -0.239305 1.394883 11 9 0 1.976034 -1.597155 -0.108676 12 9 0 2.716420 0.445421 0.010888 13 1 0 1.059878 0.002188 -1.868150 14 1 0 -0.304530 1.924499 -1.695951 15 1 0 1.067248 2.223510 -0.638078 16 1 0 -0.322808 1.712569 1.360671 17 1 0 -1.122233 2.933938 0.380154 18 1 0 -2.625587 1.232794 -0.610530 19 1 0 -2.732191 1.162585 1.145744 20 1 0 -1.191685 -0.773401 1.192745 21 6 0 -2.931909 -1.405057 0.111009 22 1 0 -3.627305 -1.241647 0.942852 23 1 0 -3.470950 -1.188365 -0.820674 24 1 0 -2.665023 -2.468736 0.101653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7096015 0.8228351 0.6836318 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.4193806466 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "/scratch/webmo-13362/530559/Gau-28212.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.234623021 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 191 NBasis= 191 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 191 NOA= 44 NOB= 44 NVA= 147 NVB= 147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=180320604. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.62D-15 1.33D-09 XBig12= 4.80D+01 1.65D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.62D-15 1.33D-09 XBig12= 3.18D+00 2.43D-01. 72 vectors produced by pass 2 Test12= 8.62D-15 1.33D-09 XBig12= 3.47D-02 1.77D-02. 72 vectors produced by pass 3 Test12= 8.62D-15 1.33D-09 XBig12= 9.02D-05 1.03D-03. 72 vectors produced by pass 4 Test12= 8.62D-15 1.33D-09 XBig12= 1.26D-07 4.12D-05. 35 vectors produced by pass 5 Test12= 8.62D-15 1.33D-09 XBig12= 8.93D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 8.62D-15 1.33D-09 XBig12= 6.29D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 75 vectors. Isotropic polarizability for W= 0.000000 81.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71975 -24.71692 -24.71687 -10.42120 -10.21036 Alpha occ. eigenvalues -- -10.19159 -10.18993 -10.18789 -10.18178 -10.18007 Alpha occ. eigenvalues -- -10.17466 -1.29358 -1.20702 -1.20618 -0.84627 Alpha occ. eigenvalues -- -0.78190 -0.75722 -0.68902 -0.67891 -0.62274 Alpha occ. eigenvalues -- -0.59946 -0.57591 -0.57125 -0.56831 -0.50538 Alpha occ. eigenvalues -- -0.47941 -0.45299 -0.45212 -0.44820 -0.44738 Alpha occ. eigenvalues -- -0.42314 -0.41631 -0.41060 -0.40566 -0.39361 Alpha occ. eigenvalues -- -0.38500 -0.38026 -0.37003 -0.35566 -0.34927 Alpha occ. eigenvalues -- -0.33707 -0.31480 -0.30637 -0.30277 Alpha virt. eigenvalues -- 0.07592 0.09701 0.11323 0.12679 0.13941 Alpha virt. eigenvalues -- 0.14496 0.15593 0.16336 0.16525 0.17087 Alpha virt. eigenvalues -- 0.17979 0.18696 0.18780 0.18997 0.19838 Alpha virt. eigenvalues -- 0.21685 0.22143 0.24846 0.25001 0.26096 Alpha virt. eigenvalues -- 0.26890 0.28231 0.29308 0.30449 0.47329 Alpha virt. eigenvalues -- 0.49597 0.49987 0.51609 0.52696 0.53221 Alpha virt. eigenvalues -- 0.54196 0.56614 0.60308 0.62800 0.64057 Alpha virt. eigenvalues -- 0.64968 0.66418 0.68240 0.70163 0.72606 Alpha virt. eigenvalues -- 0.73946 0.74745 0.77615 0.81293 0.83843 Alpha virt. eigenvalues -- 0.84314 0.84647 0.87209 0.88278 0.89850 Alpha virt. eigenvalues -- 0.90850 0.91598 0.92200 0.93072 0.93675 Alpha virt. eigenvalues -- 0.94775 0.96087 0.97726 0.98399 1.00591 Alpha virt. eigenvalues -- 1.06687 1.08568 1.13044 1.14333 1.15203 Alpha virt. eigenvalues -- 1.20964 1.26966 1.28569 1.32884 1.34795 Alpha virt. eigenvalues -- 1.37568 1.37949 1.38253 1.40023 1.42598 Alpha virt. eigenvalues -- 1.43002 1.45290 1.46658 1.50516 1.53010 Alpha virt. eigenvalues -- 1.58529 1.64657 1.70060 1.71987 1.73247 Alpha virt. eigenvalues -- 1.75033 1.76036 1.78594 1.81143 1.82760 Alpha virt. eigenvalues -- 1.84964 1.86351 1.87763 1.87960 1.89875 Alpha virt. eigenvalues -- 1.91679 1.92793 1.94991 1.97891 1.99750 Alpha virt. eigenvalues -- 2.00512 2.02973 2.04465 2.06936 2.07373 Alpha virt. eigenvalues -- 2.07976 2.10192 2.13501 2.15903 2.17633 Alpha virt. eigenvalues -- 2.20916 2.23105 2.23472 2.27540 2.30495 Alpha virt. eigenvalues -- 2.33128 2.35262 2.35792 2.41818 2.42031 Alpha virt. eigenvalues -- 2.44203 2.49032 2.51955 2.53745 2.61919 Alpha virt. eigenvalues -- 2.65448 2.68983 2.72378 2.77562 2.79140 Alpha virt. eigenvalues -- 2.81135 2.85560 2.89955 3.01431 3.08075 Alpha virt. eigenvalues -- 3.10689 4.11696 4.21934 4.25541 4.31657 Alpha virt. eigenvalues -- 4.42870 4.52106 4.59830 4.64664 4.67884 Alpha virt. eigenvalues -- 4.92779 5.36073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885287 0.387649 -0.033921 -0.016574 -0.029500 0.380743 2 C 0.387649 5.034583 0.371308 -0.042569 -0.010341 -0.046979 3 C -0.033921 0.371308 5.012932 0.374838 -0.039467 -0.013879 4 C -0.016574 -0.042569 0.374838 5.082041 0.319765 -0.040223 5 C -0.029500 -0.010341 -0.039467 0.319765 5.274674 0.308664 6 C 0.380743 -0.046979 -0.013879 -0.040223 0.308664 5.124116 7 H -0.032118 0.005024 0.000008 0.005008 -0.037404 0.362973 8 H -0.040319 -0.005732 -0.000705 -0.002744 -0.031258 0.360720 9 C -0.004890 -0.001320 -0.004411 -0.021071 0.333792 -0.020537 10 F 0.000280 -0.001342 0.000279 -0.000398 -0.054562 -0.000464 11 F -0.000416 -0.000009 -0.000000 0.002177 -0.047843 -0.001940 12 F 0.000009 -0.000005 -0.000326 -0.002428 -0.046830 0.002196 13 H 0.004625 -0.000180 0.005030 -0.035049 0.345596 -0.033757 14 H -0.001064 -0.003438 -0.040444 0.367178 -0.032437 -0.002666 15 H 0.000165 0.004336 -0.030879 0.366524 -0.038396 0.005042 16 H -0.004770 -0.037627 0.373105 -0.038577 -0.006030 -0.000358 17 H 0.004556 -0.031813 0.366855 -0.034098 0.004629 0.000080 18 H -0.043045 0.367113 -0.041881 -0.003876 -0.000994 -0.005920 19 H -0.033363 0.366327 -0.031250 0.004688 0.000125 0.005368 20 H 0.375547 -0.047301 -0.002861 -0.000410 -0.005232 -0.047159 21 C 0.369999 -0.046679 0.004409 0.000283 0.003801 -0.047275 22 H -0.028985 -0.003503 0.000021 0.000000 -0.000148 0.004803 23 H -0.032703 -0.006458 0.000030 -0.000004 0.000005 -0.006551 24 H -0.029041 0.004835 -0.000163 -0.000002 0.000054 -0.003407 7 8 9 10 11 12 1 C -0.032118 -0.040319 -0.004890 0.000280 -0.000416 0.000009 2 C 0.005024 -0.005732 -0.001320 -0.001342 -0.000009 -0.000005 3 C 0.000008 -0.000705 -0.004411 0.000279 -0.000000 -0.000326 4 C 0.005008 -0.002744 -0.021071 -0.000398 0.002177 -0.002428 5 C -0.037404 -0.031258 0.333792 -0.054562 -0.047843 -0.046830 6 C 0.362973 0.360720 -0.020537 -0.000464 -0.001940 0.002196 7 H 0.583144 -0.033705 -0.006150 -0.000127 0.009132 0.000081 8 H -0.033705 0.607775 0.003821 -0.000033 0.000076 -0.000031 9 C -0.006150 0.003821 4.075457 0.278643 0.284052 0.283813 10 F -0.000127 -0.000033 0.278643 9.099960 -0.038017 -0.037948 11 F 0.009132 0.000076 0.284052 -0.038017 9.105625 -0.037676 12 F 0.000081 -0.000031 0.283813 -0.037948 -0.037676 9.105517 13 H -0.001031 -0.007094 -0.025072 0.002572 0.000646 0.000666 14 H -0.000118 0.003150 0.003847 -0.000028 -0.000031 0.000068 15 H -0.000152 -0.000108 -0.005917 -0.000153 0.000080 0.008991 16 H -0.000027 0.000104 0.003666 0.007577 0.000015 0.000079 17 H 0.000012 -0.000046 0.000053 0.000100 0.000000 -0.000004 18 H -0.000053 0.005502 0.000103 -0.000013 -0.000000 -0.000000 19 H -0.000160 -0.000055 -0.000001 -0.000009 0.000000 -0.000000 20 H -0.004186 0.006276 0.003833 0.008541 0.000083 0.000020 21 C -0.003135 -0.006231 0.000109 0.000093 0.000002 0.000000 22 H -0.000065 -0.000030 -0.000002 0.000000 0.000000 -0.000000 23 H -0.000276 0.005854 -0.000000 -0.000001 0.000000 -0.000000 24 H 0.004153 -0.000273 -0.000011 0.000001 -0.000003 -0.000000 13 14 15 16 17 18 1 C 0.004625 -0.001064 0.000165 -0.004770 0.004556 -0.043045 2 C -0.000180 -0.003438 0.004336 -0.037627 -0.031813 0.367113 3 C 0.005030 -0.040444 -0.030879 0.373105 0.366855 -0.041881 4 C -0.035049 0.367178 0.366524 -0.038577 -0.034098 -0.003876 5 C 0.345596 -0.032437 -0.038396 -0.006030 0.004629 -0.000994 6 C -0.033757 -0.002666 0.005042 -0.000358 0.000080 -0.005920 7 H -0.001031 -0.000118 -0.000152 -0.000027 0.000012 -0.000053 8 H -0.007094 0.003150 -0.000108 0.000104 -0.000046 0.005502 9 C -0.025072 0.003847 -0.005917 0.003666 0.000053 0.000103 10 F 0.002572 -0.000028 -0.000153 0.007577 0.000100 -0.000013 11 F 0.000646 -0.000031 0.000080 0.000015 0.000000 -0.000000 12 F 0.000666 0.000068 0.008991 0.000079 -0.000004 -0.000000 13 H 0.595800 -0.007038 -0.000875 -0.000082 -0.000124 -0.000087 14 H -0.007038 0.601437 -0.033041 0.005611 -0.005457 0.005050 15 H -0.000875 -0.033041 0.578368 -0.003624 -0.002096 -0.000026 16 H -0.000082 0.005611 -0.003624 0.582599 -0.034488 0.005630 17 H -0.000124 -0.005457 -0.002096 -0.034488 0.605077 -0.004690 18 H -0.000087 0.005050 -0.000026 0.005630 -0.004690 0.626545 19 H 0.000012 -0.000037 -0.000150 -0.004088 -0.002365 -0.037503 20 H -0.000085 0.000108 -0.000020 0.003772 -0.000037 0.006301 21 C -0.000112 -0.000052 0.000006 0.000018 -0.000137 -0.005337 22 H 0.000002 0.000000 -0.000000 -0.000005 -0.000002 -0.000260 23 H -0.000003 0.000000 -0.000000 0.000005 0.000000 0.005590 24 H -0.000001 0.000000 -0.000000 0.000002 0.000002 -0.000038 19 20 21 22 23 24 1 C -0.033363 0.375547 0.369999 -0.028985 -0.032703 -0.029041 2 C 0.366327 -0.047301 -0.046679 -0.003503 -0.006458 0.004835 3 C -0.031250 -0.002861 0.004409 0.000021 0.000030 -0.000163 4 C 0.004688 -0.000410 0.000283 0.000000 -0.000004 -0.000002 5 C 0.000125 -0.005232 0.003801 -0.000148 0.000005 0.000054 6 C 0.005368 -0.047159 -0.047275 0.004803 -0.006551 -0.003407 7 H -0.000160 -0.004186 -0.003135 -0.000065 -0.000276 0.004153 8 H -0.000055 0.006276 -0.006231 -0.000030 0.005854 -0.000273 9 C -0.000001 0.003833 0.000109 -0.000002 -0.000000 -0.000011 10 F -0.000009 0.008541 0.000093 0.000000 -0.000001 0.000001 11 F 0.000000 0.000083 0.000002 0.000000 0.000000 -0.000003 12 F -0.000000 0.000020 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000012 -0.000085 -0.000112 0.000002 -0.000003 -0.000001 14 H -0.000037 0.000108 -0.000052 0.000000 0.000000 0.000000 15 H -0.000150 -0.000020 0.000006 -0.000000 -0.000000 -0.000000 16 H -0.004088 0.003772 0.000018 -0.000005 0.000005 0.000002 17 H -0.002365 -0.000037 -0.000137 -0.000002 0.000000 0.000002 18 H -0.037503 0.006301 -0.005337 -0.000260 0.005590 -0.000038 19 H 0.604879 -0.004707 -0.003538 0.004368 -0.000290 -0.000066 20 H -0.004707 0.612697 -0.041300 -0.003178 0.005418 -0.003124 21 C -0.003538 -0.041300 5.113345 0.369561 0.370623 0.368356 22 H 0.004368 -0.003178 0.369561 0.575494 -0.031283 -0.029927 23 H -0.000290 0.005418 0.370623 -0.031283 0.583995 -0.031786 24 H -0.000066 -0.003124 0.368356 -0.029927 -0.031786 0.577723 Mulliken charges: 1 1 C -0.078151 2 C -0.255880 3 C -0.268626 4 C -0.284478 5 C -0.210661 6 C -0.283592 7 H 0.149170 8 H 0.135086 9 C 0.818192 10 F -0.264951 11 F -0.275953 12 F -0.276192 13 H 0.155638 14 H 0.139402 15 H 0.151927 16 H 0.147493 17 H 0.133994 18 H 0.121890 19 H 0.131816 20 H 0.137004 21 C -0.446809 22 H 0.143135 23 H 0.137832 24 H 0.142715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058853 2 C -0.002174 3 C 0.012861 4 C 0.006851 5 C -0.055023 6 C 0.000663 9 C 0.818192 10 F -0.264951 11 F -0.275953 12 F -0.276192 21 C -0.023126 APT charges: 1 1 C 0.094793 2 C 0.107571 3 C 0.103957 4 C 0.106994 5 C -0.003291 6 C 0.094059 7 H -0.027583 8 H -0.038647 9 C 1.471791 10 F -0.504524 11 F -0.523871 12 F -0.530553 13 H -0.045250 14 H -0.041166 15 H -0.027962 16 H -0.023534 17 H -0.058919 18 H -0.051757 19 H -0.054526 20 H -0.042376 21 C 0.088429 22 H -0.032937 23 H -0.027965 24 H -0.032733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052417 2 C 0.001288 3 C 0.021503 4 C 0.037866 5 C -0.048541 6 C 0.027830 9 C 1.471791 10 F -0.504524 11 F -0.523871 12 F -0.530553 21 C -0.005206 Electronic spatial extent (au): = 1785.6237 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5353 Y= 0.6368 Z= -1.0905 Tot= 1.9879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9420 YY= -65.3393 ZZ= -64.2299 XY= 0.6778 XZ= -1.1280 YZ= -0.1431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7716 YY= 0.8311 ZZ= 1.9405 XY= 0.6778 XZ= -1.1280 YZ= -0.1431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7325 YYY= -7.9996 ZZZ= 7.2104 XYY= 13.1817 XXY= -1.4356 XXZ= 3.3666 XZZ= 13.8305 YZZ= -2.8487 YYZ= 3.4664 XYZ= 0.1624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1312.3230 YYYY= -605.7630 ZZZZ= -266.3512 XXXY= -21.8447 XXXZ= 7.8149 YYYX= -14.5656 YYYZ= -2.0470 ZZZX= 7.8916 ZZZY= -1.6982 XXYY= -323.1823 XXZZ= -251.3205 YYZZ= -148.6234 XXYZ= -1.5118 YYXZ= 4.0609 ZZXY= -7.0974 N-N= 7.164193806466D+02 E-N=-2.869732837057D+03 KE= 6.071835924094D+02 Exact polarizability: 87.615 2.617 83.651 -3.065 0.833 73.866 Approx polarizability: 112.885 0.079 113.485 -1.003 0.143 112.759 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.6685 -6.2072 -0.0007 0.0004 0.0005 4.0718 Low frequencies --- 62.5350 116.6031 126.7240 Diagonal vibrational polarizability: 9.0415368 6.3550882 4.7179876 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 62.5226 116.6020 126.7230 Red. masses -- 8.5819 4.1209 3.0414 Frc consts -- 0.0198 0.0330 0.0288 IR Inten -- 0.0065 0.8680 0.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.07 -0.14 -0.00 0.00 0.04 -0.07 -0.00 2 6 -0.03 -0.08 0.03 -0.06 0.02 -0.02 0.13 -0.05 0.20 3 6 -0.08 -0.03 0.11 -0.02 -0.06 0.07 0.15 -0.05 0.04 4 6 -0.01 0.07 0.14 -0.03 -0.07 0.06 -0.02 -0.05 -0.10 5 6 0.01 0.09 0.01 -0.03 -0.07 0.07 -0.00 -0.05 -0.07 6 6 0.02 0.08 -0.10 -0.02 -0.09 0.12 -0.01 -0.03 -0.06 7 1 0.03 0.08 -0.24 0.00 -0.08 0.26 -0.04 -0.03 -0.13 8 1 0.02 0.20 -0.08 0.05 -0.21 0.07 -0.04 0.04 -0.03 9 6 -0.00 0.02 0.00 0.07 0.00 0.01 -0.03 0.02 -0.00 10 9 0.11 0.32 0.02 0.17 0.04 0.04 -0.09 0.08 -0.02 11 9 -0.27 -0.09 0.19 0.12 0.02 0.03 0.01 0.02 0.09 12 9 0.14 -0.21 -0.22 0.03 0.06 -0.13 -0.06 0.05 0.01 13 1 0.04 0.17 0.01 -0.08 -0.08 0.05 0.02 -0.08 -0.05 14 1 0.05 0.16 0.14 -0.04 -0.07 0.07 -0.17 -0.12 -0.05 15 1 -0.02 0.07 0.25 -0.02 -0.07 0.05 -0.03 -0.01 -0.26 16 1 -0.11 -0.05 0.12 -0.04 -0.14 0.07 0.28 -0.04 -0.03 17 1 -0.13 -0.05 0.14 0.04 -0.04 0.11 0.13 -0.06 0.08 18 1 -0.04 -0.05 0.04 0.03 0.05 -0.06 -0.04 0.04 0.33 19 1 -0.05 -0.17 0.04 -0.11 0.04 -0.07 0.29 -0.11 0.34 20 1 0.07 -0.10 -0.09 -0.27 -0.05 0.07 0.04 -0.24 -0.05 21 6 0.08 -0.12 -0.11 -0.20 0.11 -0.19 -0.05 0.06 -0.10 22 1 0.08 -0.22 -0.09 -0.31 0.16 -0.30 -0.00 -0.01 -0.05 23 1 0.06 -0.08 -0.09 -0.03 0.19 -0.27 -0.06 0.27 -0.05 24 1 0.14 -0.10 -0.19 -0.31 0.08 -0.18 -0.15 0.04 -0.29 4 5 6 A A A Frequencies -- 223.3620 234.5386 259.3035 Red. masses -- 3.0042 1.1787 2.9415 Frc consts -- 0.0883 0.0382 0.1165 IR Inten -- 0.6020 0.3296 0.4617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.00 0.00 0.01 -0.01 0.01 -0.08 2 6 0.02 0.01 -0.12 0.02 0.00 0.01 -0.01 0.01 0.04 3 6 0.07 -0.09 0.11 0.04 -0.02 0.04 -0.00 0.02 -0.06 4 6 0.11 -0.03 0.13 0.01 0.00 0.02 -0.00 -0.02 -0.05 5 6 -0.01 -0.05 -0.04 -0.00 0.00 -0.02 -0.01 -0.03 0.03 6 6 -0.05 -0.00 -0.11 0.01 -0.01 0.02 -0.09 0.10 -0.17 7 1 -0.09 -0.01 -0.16 0.03 -0.01 0.04 -0.22 0.06 -0.40 8 1 -0.04 0.07 -0.10 -0.00 -0.05 0.02 -0.08 0.39 -0.13 9 6 -0.02 -0.02 -0.03 -0.01 0.01 -0.02 -0.02 -0.03 0.07 10 9 -0.07 0.04 -0.05 -0.05 0.02 -0.04 0.16 -0.08 0.13 11 9 0.09 -0.00 0.09 -0.01 0.00 -0.00 0.02 -0.02 0.05 12 9 -0.08 0.07 -0.06 -0.00 0.00 -0.00 -0.08 0.05 -0.05 13 1 -0.01 0.01 -0.05 -0.02 0.01 -0.03 0.09 -0.04 0.09 14 1 0.19 0.16 0.15 -0.01 0.03 0.04 0.00 -0.08 -0.07 15 1 0.16 -0.14 0.27 0.02 -0.01 0.02 -0.01 -0.01 -0.07 16 1 -0.03 -0.27 0.13 0.04 -0.08 0.03 0.03 0.06 -0.06 17 1 0.16 -0.06 0.23 0.06 -0.02 0.09 -0.01 0.02 -0.09 18 1 0.19 0.06 -0.22 0.04 0.03 -0.00 -0.14 0.06 0.14 19 1 -0.12 0.03 -0.24 0.00 0.01 -0.01 0.11 -0.05 0.15 20 1 0.05 0.06 -0.10 -0.02 0.01 0.03 0.10 -0.03 -0.14 21 6 -0.04 0.00 0.13 0.02 -0.01 -0.01 0.01 -0.02 0.02 22 1 0.15 -0.03 0.29 -0.25 0.37 -0.31 -0.09 0.22 -0.11 23 1 -0.25 0.02 0.26 0.33 -0.40 -0.28 0.11 -0.30 -0.11 24 1 -0.03 0.00 0.04 -0.01 -0.02 0.54 0.01 -0.02 0.37 7 8 9 A A A Frequencies -- 292.7151 297.3592 327.0678 Red. masses -- 3.3229 2.8843 2.6666 Frc consts -- 0.1677 0.1503 0.1681 IR Inten -- 0.4602 0.1902 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.02 0.10 0.07 -0.10 0.10 -0.05 2 6 -0.09 -0.01 0.13 -0.01 0.12 0.02 -0.10 0.10 0.01 3 6 -0.14 0.09 -0.07 0.06 0.05 0.01 0.04 -0.08 0.07 4 6 0.04 -0.01 0.08 0.05 -0.01 0.01 -0.12 -0.04 -0.09 5 6 0.03 -0.03 -0.01 -0.04 -0.04 0.01 0.02 -0.00 -0.03 6 6 -0.05 0.08 -0.02 -0.03 0.04 0.10 -0.05 0.07 -0.02 7 1 -0.15 0.05 -0.15 -0.07 0.02 0.17 -0.15 0.04 -0.01 8 1 -0.08 0.23 0.02 -0.06 -0.03 0.10 -0.00 0.11 -0.05 9 6 0.06 -0.06 -0.05 -0.05 -0.04 -0.01 0.06 0.00 -0.01 10 9 -0.10 0.01 -0.11 -0.03 -0.05 0.00 -0.00 0.03 -0.03 11 9 0.19 -0.04 0.07 0.01 -0.03 0.05 0.07 0.00 0.02 12 9 0.07 -0.06 -0.02 -0.11 0.04 -0.10 0.12 -0.06 0.08 13 1 -0.05 0.03 -0.06 -0.06 -0.08 0.01 -0.00 -0.02 -0.04 14 1 0.23 0.06 0.01 0.07 0.01 0.01 -0.36 -0.20 -0.03 15 1 0.04 -0.04 0.26 0.09 -0.07 0.01 -0.19 0.11 -0.32 16 1 -0.19 0.38 0.01 0.05 0.03 0.01 0.11 -0.36 -0.02 17 1 -0.23 0.06 -0.35 0.13 0.07 -0.00 0.21 -0.03 0.30 18 1 -0.28 -0.05 0.24 0.02 0.12 0.01 -0.08 0.23 0.03 19 1 0.07 -0.06 0.26 -0.01 0.18 0.01 -0.07 0.09 0.04 20 1 -0.00 -0.05 0.01 -0.06 0.13 0.10 -0.07 0.15 -0.05 21 6 -0.02 0.01 -0.01 0.17 -0.12 -0.13 0.01 -0.07 0.02 22 1 -0.08 0.04 -0.06 0.05 -0.49 -0.16 0.04 -0.19 0.06 23 1 0.04 -0.00 -0.05 0.20 -0.10 -0.14 -0.09 -0.19 0.05 24 1 -0.04 0.01 0.02 0.47 -0.05 -0.33 0.20 -0.03 0.02 10 11 12 A A A Frequencies -- 368.8127 435.1481 457.3969 Red. masses -- 3.4148 1.8355 4.8219 Frc consts -- 0.2737 0.2048 0.5944 IR Inten -- 0.9347 0.5810 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.07 0.05 -0.05 0.15 0.12 0.08 0.04 2 6 0.01 -0.02 0.02 0.03 -0.07 -0.08 -0.05 0.02 -0.00 3 6 0.10 -0.06 -0.10 -0.00 -0.05 -0.00 -0.07 -0.04 0.04 4 6 0.20 -0.01 -0.03 -0.03 0.03 -0.05 -0.05 -0.24 0.10 5 6 -0.01 -0.02 0.00 -0.00 0.03 0.01 -0.02 -0.18 -0.01 6 6 -0.12 0.06 0.05 -0.05 0.12 0.04 -0.06 -0.03 -0.05 7 1 -0.18 0.04 -0.14 -0.15 0.09 -0.31 -0.29 -0.10 -0.19 8 1 -0.15 0.24 0.09 -0.20 0.43 0.18 -0.13 0.20 0.02 9 6 0.01 0.04 0.00 0.01 -0.00 -0.00 -0.01 -0.05 -0.01 10 9 0.04 0.10 0.01 -0.01 -0.03 -0.01 0.06 0.19 -0.00 11 9 -0.05 0.06 -0.11 0.02 -0.00 0.04 -0.02 -0.03 -0.16 12 9 0.04 0.02 0.10 0.01 -0.01 -0.02 -0.06 0.02 0.14 13 1 -0.06 -0.17 -0.00 -0.04 -0.02 -0.01 0.00 -0.11 -0.01 14 1 0.42 0.18 -0.07 -0.13 -0.05 -0.03 -0.03 -0.21 0.10 15 1 0.27 -0.16 0.23 -0.07 0.10 -0.13 -0.03 -0.26 0.09 16 1 0.08 -0.05 -0.09 0.02 -0.12 -0.02 -0.18 0.06 0.11 17 1 0.10 -0.07 -0.09 -0.03 -0.06 0.08 0.03 -0.01 -0.16 18 1 -0.04 -0.03 0.04 0.26 -0.26 -0.27 0.01 -0.05 -0.06 19 1 0.10 0.14 0.06 -0.19 0.09 -0.29 -0.14 -0.03 -0.06 20 1 -0.15 -0.10 0.07 0.02 -0.05 0.16 0.18 0.13 0.02 21 6 -0.11 -0.15 -0.01 0.02 0.04 -0.02 0.17 0.14 -0.04 22 1 -0.15 -0.26 -0.02 -0.08 0.03 -0.10 0.08 0.11 -0.11 23 1 -0.10 -0.18 -0.02 0.16 0.20 -0.07 0.28 0.24 -0.08 24 1 -0.00 -0.13 -0.04 -0.09 0.01 -0.10 0.13 0.14 -0.11 13 14 15 A A A Frequencies -- 486.4355 528.3872 560.8935 Red. masses -- 3.2781 6.8892 3.3128 Frc consts -- 0.4570 1.1332 0.6140 IR Inten -- 1.7483 3.0475 4.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.03 -0.04 -0.04 0.03 -0.04 -0.01 -0.03 2 6 0.16 0.03 -0.04 0.08 0.03 -0.01 0.01 0.02 0.00 3 6 0.07 0.20 0.08 0.01 0.16 0.08 0.02 0.03 0.03 4 6 -0.06 0.02 0.04 -0.05 0.07 0.03 0.01 -0.17 0.07 5 6 -0.10 -0.02 0.08 -0.04 0.01 -0.13 0.15 -0.06 0.13 6 6 -0.07 -0.07 -0.05 -0.07 -0.05 -0.02 0.08 0.05 0.02 7 1 -0.05 -0.07 -0.13 -0.03 -0.04 -0.03 -0.09 0.01 -0.19 8 1 -0.06 0.01 -0.04 -0.15 -0.09 0.01 0.18 0.35 0.01 9 6 -0.04 -0.02 0.04 0.08 -0.05 -0.15 0.09 0.03 0.03 10 9 -0.03 0.07 0.05 0.22 -0.03 -0.21 -0.10 -0.05 -0.04 11 9 0.11 0.05 -0.07 -0.10 -0.21 0.15 -0.12 -0.00 -0.02 12 9 0.01 -0.12 -0.00 -0.01 0.19 0.21 0.08 0.13 -0.09 13 1 -0.09 0.05 0.08 -0.20 0.12 -0.23 0.14 -0.02 0.12 14 1 -0.26 -0.13 0.08 -0.19 0.07 0.09 -0.20 -0.45 0.08 15 1 -0.02 0.01 -0.27 -0.03 0.06 -0.12 -0.08 0.02 -0.22 16 1 0.06 0.46 0.13 0.00 0.38 0.12 -0.07 0.30 0.13 17 1 -0.11 0.15 -0.16 -0.14 0.12 -0.13 -0.00 0.02 -0.30 18 1 0.38 0.04 -0.18 0.28 0.00 -0.14 0.12 0.06 -0.05 19 1 -0.06 0.06 -0.22 -0.12 0.08 -0.17 -0.07 0.05 -0.07 20 1 -0.00 -0.13 -0.06 -0.04 -0.09 0.02 -0.08 -0.04 -0.01 21 6 -0.05 -0.09 -0.01 -0.07 -0.08 -0.01 -0.06 -0.05 0.01 22 1 -0.05 -0.13 -0.01 -0.11 -0.13 -0.03 0.00 -0.03 0.06 23 1 -0.06 -0.16 -0.02 -0.05 -0.11 -0.03 -0.14 -0.11 0.04 24 1 0.03 -0.08 0.01 -0.01 -0.07 -0.01 -0.03 -0.04 0.05 16 17 18 A A A Frequencies -- 589.6838 727.0579 764.9670 Red. masses -- 6.1100 3.8330 4.4615 Frc consts -- 1.2518 1.1938 1.5382 IR Inten -- 2.7253 3.8849 1.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.03 -0.02 -0.06 -0.02 0.03 -0.15 2 6 0.02 0.03 0.00 0.04 -0.02 -0.06 0.11 -0.10 -0.07 3 6 -0.01 0.02 0.02 -0.01 0.05 -0.05 0.04 -0.09 -0.08 4 6 -0.03 -0.11 0.04 -0.04 0.14 -0.03 0.00 -0.05 0.07 5 6 -0.16 -0.09 -0.10 -0.12 -0.03 0.21 -0.13 0.04 0.24 6 6 -0.18 -0.16 -0.08 -0.12 -0.11 0.01 -0.03 0.11 0.14 7 1 -0.25 -0.18 -0.07 -0.18 -0.13 -0.11 -0.00 0.12 0.13 8 1 -0.25 -0.13 -0.04 -0.06 0.07 0.01 0.13 0.15 0.06 9 6 0.00 0.16 -0.02 0.09 -0.03 0.05 -0.06 0.02 -0.06 10 9 0.00 -0.19 0.00 -0.09 0.03 0.01 0.08 -0.02 -0.19 11 9 -0.10 0.25 0.13 -0.01 -0.15 -0.05 -0.00 0.10 0.07 12 9 0.24 -0.00 -0.02 0.12 0.13 -0.03 -0.07 -0.08 0.06 13 1 -0.16 -0.06 -0.11 -0.20 -0.05 0.18 -0.30 0.00 0.16 14 1 0.16 0.22 0.06 0.15 0.11 -0.13 -0.08 -0.27 0.04 15 1 0.13 -0.37 0.25 0.04 0.00 0.07 -0.02 0.00 -0.11 16 1 -0.05 0.11 0.05 0.10 -0.38 -0.18 -0.02 0.02 -0.03 17 1 0.03 0.03 -0.11 0.02 0.06 0.46 -0.11 -0.14 -0.15 18 1 0.05 0.01 -0.02 -0.21 0.01 0.11 -0.12 0.05 0.11 19 1 -0.02 -0.01 -0.02 0.24 -0.15 0.13 0.35 -0.20 0.13 20 1 0.13 0.03 -0.04 0.07 0.01 -0.07 -0.08 0.02 -0.11 21 6 0.09 0.05 -0.02 0.07 0.04 -0.01 0.07 0.06 -0.02 22 1 -0.00 -0.03 -0.08 0.07 0.03 -0.01 0.25 0.13 0.11 23 1 0.18 0.08 -0.07 0.08 0.04 -0.01 -0.14 -0.11 0.06 24 1 0.14 0.06 -0.07 0.08 0.04 -0.02 0.16 0.08 0.10 19 20 21 A A A Frequencies -- 795.1043 866.4728 873.5041 Red. masses -- 2.2754 2.4685 1.5353 Frc consts -- 0.8475 1.0919 0.6902 IR Inten -- 0.1076 0.9247 2.0464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.05 -0.00 -0.01 -0.09 -0.00 -0.01 0.03 2 6 0.08 -0.12 0.03 -0.09 -0.09 0.04 -0.06 -0.03 -0.08 3 6 0.00 -0.12 0.01 -0.04 0.10 0.15 0.03 0.00 0.02 4 6 0.01 0.01 -0.00 0.12 0.08 -0.13 0.13 0.05 0.05 5 6 -0.02 0.04 -0.08 0.05 -0.12 -0.02 0.03 0.02 -0.01 6 6 -0.11 0.09 0.02 -0.02 0.00 0.09 -0.08 -0.04 -0.03 7 1 -0.02 0.12 0.42 -0.22 -0.06 0.01 -0.01 -0.02 0.06 8 1 -0.06 -0.31 -0.08 0.02 0.15 0.10 -0.11 -0.16 -0.04 9 6 0.03 -0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 10 9 -0.04 0.01 0.09 0.01 -0.01 -0.02 0.00 -0.00 0.00 11 9 0.01 -0.07 -0.02 -0.02 0.04 0.00 -0.00 0.01 0.00 12 9 0.05 0.05 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 13 1 -0.05 -0.05 -0.09 0.00 -0.44 -0.01 0.03 0.02 -0.01 14 1 -0.10 0.05 0.07 0.06 0.04 -0.11 -0.32 -0.27 0.16 15 1 -0.04 0.09 -0.02 0.17 0.02 -0.23 0.05 0.28 -0.45 16 1 -0.01 0.32 0.10 0.02 0.07 0.11 -0.24 0.01 0.16 17 1 -0.30 -0.21 -0.35 -0.15 0.08 0.24 -0.00 -0.01 -0.06 18 1 0.24 -0.06 -0.06 0.05 -0.06 -0.05 -0.33 -0.01 0.10 19 1 -0.04 -0.04 -0.08 -0.31 -0.31 -0.09 0.19 -0.08 0.14 20 1 -0.02 -0.03 -0.10 -0.12 -0.07 -0.04 0.11 0.15 0.01 21 6 0.04 0.06 -0.01 0.05 0.03 -0.04 0.01 -0.01 0.03 22 1 0.08 -0.01 0.04 0.26 0.17 0.11 -0.14 -0.04 -0.09 23 1 -0.05 -0.11 0.00 -0.17 -0.09 0.06 0.20 0.18 -0.04 24 1 0.24 0.11 0.07 0.03 0.03 0.11 -0.09 -0.03 -0.11 22 23 24 A A A Frequencies -- 891.5965 903.1765 981.1312 Red. masses -- 1.7241 2.3263 2.0811 Frc consts -- 0.8075 1.1181 1.1803 IR Inten -- 2.1644 2.7708 7.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.08 0.08 0.05 0.07 0.08 0.01 2 6 -0.09 -0.01 0.10 0.08 -0.02 0.05 0.13 -0.06 -0.05 3 6 0.02 0.01 -0.00 -0.06 -0.06 -0.02 -0.09 0.10 0.02 4 6 0.05 -0.03 -0.04 -0.01 0.10 -0.01 -0.02 -0.06 0.00 5 6 -0.04 0.03 0.12 0.14 -0.04 0.07 0.03 -0.07 -0.03 6 6 -0.04 0.05 -0.10 -0.02 -0.13 -0.08 -0.02 0.13 -0.00 7 1 0.16 0.11 0.30 -0.22 -0.19 -0.09 -0.02 0.13 0.34 8 1 0.14 -0.33 -0.26 0.07 0.03 -0.10 0.08 -0.16 -0.10 9 6 -0.01 -0.00 0.02 0.00 -0.00 0.03 0.01 -0.02 -0.00 10 9 0.01 0.00 -0.06 0.02 -0.00 -0.07 -0.00 -0.00 0.00 11 9 -0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 0.02 -0.00 12 9 0.01 0.00 0.00 -0.04 -0.03 -0.00 0.00 0.00 0.00 13 1 0.03 0.01 0.17 0.32 0.01 0.16 0.03 -0.10 -0.03 14 1 0.12 -0.14 -0.12 0.06 -0.01 -0.08 0.09 -0.10 -0.07 15 1 0.06 -0.04 -0.05 -0.12 0.26 0.11 0.03 -0.14 0.01 16 1 0.14 -0.01 -0.07 0.05 -0.00 -0.06 -0.10 -0.29 -0.04 17 1 0.10 0.04 0.03 -0.27 -0.12 0.07 -0.03 0.13 0.40 18 1 0.21 -0.18 -0.15 0.19 -0.04 -0.03 -0.08 -0.21 0.04 19 1 -0.39 0.15 -0.17 -0.00 0.11 -0.05 0.20 -0.23 0.05 20 1 0.26 -0.14 -0.15 -0.05 0.00 0.02 0.24 0.06 -0.09 21 6 0.02 -0.01 0.02 -0.02 0.07 0.04 -0.11 -0.04 0.03 22 1 -0.07 0.03 -0.06 -0.22 -0.31 -0.06 -0.31 -0.25 -0.09 23 1 0.15 0.14 -0.02 0.09 -0.12 -0.07 0.05 -0.05 -0.07 24 1 -0.12 -0.04 -0.05 0.43 0.18 -0.03 0.04 -0.00 -0.09 25 26 27 A A A Frequencies -- 991.8380 1000.8929 1060.4711 Red. masses -- 1.3603 1.7433 1.7678 Frc consts -- 0.7885 1.0290 1.1714 IR Inten -- 3.5961 2.2016 6.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.05 0.04 0.02 0.01 -0.03 0.04 2 6 -0.02 -0.03 0.02 -0.05 -0.08 -0.03 0.06 0.11 0.02 3 6 0.00 0.07 -0.05 0.04 0.00 0.07 -0.12 -0.07 0.02 4 6 0.04 -0.04 0.05 0.02 -0.03 -0.07 0.08 0.02 -0.03 5 6 -0.01 0.04 -0.03 -0.11 0.04 0.02 -0.09 -0.06 0.01 6 6 0.00 -0.02 -0.03 0.12 -0.01 -0.03 0.07 0.02 -0.04 7 1 0.09 0.01 -0.05 0.27 0.04 -0.28 0.27 0.08 -0.10 8 1 -0.08 -0.06 0.01 0.14 0.16 -0.02 0.12 -0.01 -0.07 9 6 -0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.04 -0.00 0.00 10 9 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 9 0.00 -0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 -0.00 12 9 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.01 0.00 13 1 -0.01 0.22 -0.05 -0.11 0.02 0.02 -0.14 -0.30 0.01 14 1 -0.05 -0.19 0.04 0.05 0.10 -0.04 -0.10 -0.04 0.03 15 1 0.05 -0.02 -0.15 0.21 -0.29 -0.13 0.11 -0.01 -0.22 16 1 -0.07 -0.22 -0.06 0.05 0.16 0.09 -0.39 -0.12 0.15 17 1 0.24 0.14 0.15 -0.08 -0.03 -0.07 -0.32 -0.12 0.11 18 1 -0.09 -0.36 -0.03 -0.08 0.06 0.03 0.05 0.04 0.01 19 1 -0.05 0.03 -0.02 -0.05 -0.29 0.02 0.17 0.47 0.03 20 1 -0.21 -0.33 0.05 -0.07 0.24 0.08 -0.00 -0.20 -0.00 21 6 0.00 0.09 -0.04 -0.04 0.06 0.07 -0.00 0.01 -0.02 22 1 0.15 -0.08 0.11 -0.31 -0.30 -0.09 0.07 0.01 0.04 23 1 -0.22 -0.29 0.01 0.19 -0.00 -0.08 -0.08 -0.08 0.01 24 1 0.39 0.18 0.15 0.29 0.14 -0.10 0.04 0.01 0.05 28 29 30 A A A Frequencies -- 1096.6775 1107.2060 1112.3183 Red. masses -- 1.6375 1.8649 2.9067 Frc consts -- 1.1604 1.3470 2.1189 IR Inten -- 31.1357 80.0994 4.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.04 0.01 0.05 0.24 0.19 0.00 2 6 0.05 0.01 -0.03 -0.03 -0.01 -0.05 -0.04 0.01 0.08 3 6 -0.06 0.01 0.06 0.07 -0.00 0.01 -0.01 -0.09 -0.03 4 6 0.03 -0.09 -0.07 -0.07 0.04 -0.01 0.08 0.03 -0.00 5 6 0.03 0.10 0.01 -0.01 -0.05 0.00 -0.07 0.04 0.05 6 6 -0.05 -0.01 -0.03 0.00 0.04 -0.03 0.01 -0.09 0.01 7 1 0.07 0.02 0.00 0.03 0.05 0.10 -0.19 -0.14 -0.07 8 1 -0.36 -0.15 0.12 -0.05 -0.09 -0.02 -0.19 0.09 0.16 9 6 -0.06 0.02 0.08 -0.10 0.03 0.16 -0.03 0.01 -0.03 10 9 0.01 -0.00 -0.04 0.02 -0.00 -0.08 -0.00 0.00 0.01 11 9 0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 12 9 0.01 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 0.00 13 1 0.36 0.32 0.15 0.35 -0.33 0.23 -0.07 0.18 0.03 14 1 0.21 -0.16 -0.18 -0.20 0.42 0.19 -0.04 -0.12 0.00 15 1 0.12 -0.22 -0.06 -0.03 -0.05 0.11 0.05 0.10 -0.15 16 1 -0.02 0.01 0.04 -0.16 0.08 0.15 -0.02 0.02 -0.00 17 1 -0.24 -0.05 0.15 0.27 0.05 -0.22 0.03 -0.08 -0.14 18 1 0.02 0.23 0.05 -0.21 -0.23 0.01 0.12 -0.15 -0.06 19 1 0.09 -0.10 0.04 0.09 -0.02 0.05 -0.25 -0.16 -0.06 20 1 -0.23 0.14 0.19 -0.04 -0.10 0.07 0.26 0.25 0.01 21 6 0.03 -0.02 -0.04 -0.03 0.01 -0.03 -0.15 -0.06 -0.09 22 1 0.16 0.15 0.05 0.06 -0.02 0.05 -0.00 -0.11 0.05 23 1 -0.10 0.01 0.05 -0.14 -0.13 0.01 -0.42 -0.34 0.01 24 1 -0.12 -0.06 0.06 0.06 0.03 0.07 -0.06 -0.05 0.10 31 32 33 A A A Frequencies -- 1138.4630 1163.1608 1189.9841 Red. masses -- 1.8831 1.5527 3.5673 Frc consts -- 1.4380 1.2377 2.9762 IR Inten -- 11.5287 67.0301 140.3618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.06 -0.01 0.01 -0.03 0.07 -0.03 0.13 2 6 -0.02 -0.10 0.01 0.00 0.01 0.00 -0.05 0.03 -0.10 3 6 0.07 0.03 -0.04 0.00 -0.00 0.03 0.05 -0.03 0.10 4 6 -0.03 0.05 0.05 -0.01 -0.03 -0.05 -0.06 0.01 -0.10 5 6 -0.04 -0.09 -0.00 0.03 0.07 0.01 0.02 -0.02 0.11 6 6 0.09 0.02 -0.06 -0.02 -0.04 0.04 -0.04 0.04 -0.10 7 1 -0.23 -0.08 0.10 -0.39 -0.14 0.13 0.19 0.10 0.08 8 1 0.19 0.04 -0.11 0.22 0.17 -0.06 -0.15 -0.28 -0.09 9 6 -0.02 -0.08 -0.02 0.07 0.14 -0.00 0.30 -0.12 -0.07 10 9 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.03 0.01 0.02 11 9 -0.01 0.03 0.00 0.01 -0.05 -0.00 -0.05 0.08 0.01 12 9 0.02 0.02 0.00 -0.05 -0.03 -0.00 -0.08 -0.03 0.00 13 1 0.08 0.32 0.00 0.05 0.23 0.00 -0.20 0.05 -0.03 14 1 -0.08 0.05 0.07 -0.04 0.26 0.06 0.10 0.26 -0.09 15 1 0.19 -0.24 -0.19 0.22 -0.34 -0.15 0.02 -0.14 0.11 16 1 0.12 0.00 -0.07 -0.29 -0.04 0.17 -0.00 0.21 0.17 17 1 -0.31 -0.08 0.17 -0.03 -0.02 -0.03 -0.11 -0.08 -0.17 18 1 -0.05 -0.23 -0.01 -0.08 -0.24 -0.01 -0.25 0.07 0.05 19 1 0.09 0.27 0.01 0.09 0.26 0.02 0.17 0.01 0.09 20 1 -0.14 0.21 0.13 0.19 -0.19 -0.19 0.02 -0.01 0.15 21 6 0.04 -0.05 -0.04 0.01 -0.01 0.01 -0.03 0.03 -0.07 22 1 0.17 0.23 0.03 -0.03 0.01 -0.02 0.16 -0.03 0.10 23 1 -0.09 0.11 0.07 0.05 0.03 -0.01 -0.28 -0.23 0.02 24 1 -0.26 -0.12 0.05 -0.03 -0.02 -0.03 0.10 0.06 0.15 34 35 36 A A A Frequencies -- 1211.4262 1251.7850 1253.6420 Red. masses -- 3.1341 1.9767 2.1317 Frc consts -- 2.7099 1.8249 1.9739 IR Inten -- 110.8768 70.9847 66.8853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.08 -0.07 0.08 -0.05 0.06 -0.05 -0.08 2 6 0.03 -0.06 0.01 0.08 -0.01 0.09 -0.07 -0.00 0.03 3 6 -0.00 0.04 -0.02 -0.05 0.01 -0.04 0.03 0.00 -0.08 4 6 0.02 -0.01 0.05 0.03 -0.02 -0.04 -0.00 0.02 0.08 5 6 -0.03 -0.07 0.01 -0.02 0.06 -0.00 -0.03 -0.07 -0.06 6 6 -0.01 -0.01 -0.09 0.01 -0.03 -0.01 0.02 0.04 0.03 7 1 0.33 0.10 -0.12 0.17 0.01 -0.19 0.06 0.05 -0.00 8 1 0.02 -0.07 -0.12 -0.15 -0.02 0.07 -0.39 -0.10 0.23 9 6 0.11 0.33 -0.01 0.12 -0.11 0.11 0.12 0.04 0.18 10 9 -0.01 -0.02 0.01 -0.00 0.01 -0.03 0.00 -0.00 -0.05 11 9 0.01 -0.09 -0.01 -0.02 0.04 -0.00 -0.01 0.00 -0.01 12 9 -0.07 -0.06 0.00 -0.03 -0.00 -0.01 -0.04 -0.02 -0.01 13 1 -0.14 -0.39 -0.01 -0.16 -0.05 -0.06 -0.03 0.19 -0.09 14 1 0.01 -0.13 0.02 -0.20 0.28 0.17 -0.13 0.03 0.14 15 1 -0.17 0.28 0.11 0.02 -0.01 -0.05 0.18 -0.19 -0.24 16 1 0.13 -0.04 -0.10 -0.38 -0.20 0.09 0.22 0.00 -0.18 17 1 0.01 0.04 0.10 0.32 0.11 -0.08 -0.37 -0.11 0.23 18 1 0.04 -0.06 0.01 0.15 -0.25 -0.03 0.11 0.26 -0.01 19 1 -0.01 -0.11 -0.01 -0.14 -0.19 -0.05 -0.07 0.19 -0.03 20 1 -0.17 0.33 0.21 -0.24 0.17 0.07 0.04 -0.01 -0.05 21 6 0.02 -0.04 -0.05 0.04 -0.05 0.02 -0.03 0.03 0.03 22 1 0.16 0.17 0.03 -0.02 0.11 -0.05 -0.12 -0.13 -0.02 23 1 -0.14 0.04 0.07 0.08 0.16 0.04 0.07 -0.07 -0.05 24 1 -0.16 -0.08 0.07 -0.16 -0.09 -0.06 0.13 0.07 -0.06 37 38 39 A A A Frequencies -- 1306.8252 1331.4037 1331.7836 Red. masses -- 1.3595 1.4167 1.5253 Frc consts -- 1.3679 1.4796 1.5939 IR Inten -- 6.2392 9.9614 38.1252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.00 -0.04 0.08 0.01 0.02 0.05 2 6 -0.03 -0.03 -0.01 -0.00 -0.02 0.00 0.00 0.03 -0.04 3 6 0.05 0.03 0.04 -0.03 0.02 -0.05 0.00 -0.02 0.04 4 6 -0.02 -0.05 0.00 0.01 -0.04 0.03 0.02 0.00 -0.01 5 6 0.04 0.08 -0.02 0.05 0.09 -0.02 -0.03 -0.00 -0.06 6 6 -0.03 -0.05 0.03 -0.06 -0.03 0.01 0.01 -0.01 -0.01 7 1 0.24 0.03 -0.22 0.01 -0.01 -0.02 -0.22 -0.08 0.07 8 1 -0.09 0.03 0.08 0.43 0.11 -0.24 0.35 0.08 -0.18 9 6 -0.02 -0.04 0.05 -0.01 -0.04 0.04 -0.00 -0.01 0.17 10 9 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.04 11 9 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 12 9 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 13 1 -0.17 -0.31 -0.08 -0.11 -0.24 -0.06 -0.49 0.27 -0.32 14 1 0.12 -0.11 -0.08 -0.21 0.22 0.22 0.19 -0.22 -0.18 15 1 -0.11 0.05 0.14 0.12 -0.17 -0.14 -0.14 0.23 0.09 16 1 0.14 0.10 0.01 0.12 -0.07 -0.15 0.06 0.10 0.04 17 1 -0.23 -0.05 0.14 -0.04 0.02 0.10 0.01 -0.02 -0.02 18 1 -0.17 -0.40 -0.03 0.14 0.36 0.03 -0.10 -0.04 0.01 19 1 0.15 0.48 0.02 -0.05 -0.10 -0.01 0.02 -0.18 0.02 20 1 0.22 0.17 -0.14 0.29 0.27 0.01 -0.06 -0.23 0.02 21 6 -0.01 -0.00 -0.01 -0.01 0.02 -0.06 0.01 -0.01 -0.01 22 1 0.01 0.03 -0.01 0.14 0.00 0.08 0.01 0.00 0.00 23 1 -0.04 -0.02 -0.00 -0.12 -0.07 -0.00 -0.02 0.01 0.02 24 1 -0.00 -0.00 -0.02 0.06 0.03 0.12 -0.05 -0.02 0.03 40 41 42 A A A Frequencies -- 1358.2372 1367.0091 1396.7504 Red. masses -- 1.2974 1.2929 1.5667 Frc consts -- 1.4102 1.4236 1.8008 IR Inten -- 0.3677 1.2476 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 -0.06 -0.04 0.01 -0.07 0.05 0.04 2 6 -0.01 -0.10 0.01 0.01 -0.03 0.02 0.02 -0.01 -0.05 3 6 -0.05 0.01 0.03 0.00 0.00 0.01 -0.12 -0.03 0.06 4 6 -0.00 0.01 -0.00 0.00 0.03 -0.03 0.05 0.01 0.02 5 6 -0.02 0.04 0.01 -0.02 -0.10 -0.02 -0.08 0.02 -0.03 6 6 0.06 0.02 -0.05 -0.02 0.01 0.06 0.06 -0.01 0.01 7 1 -0.39 -0.11 0.19 0.25 0.09 -0.14 -0.04 -0.04 -0.04 8 1 -0.13 -0.05 0.04 0.07 0.03 0.02 -0.13 0.04 0.12 9 6 0.00 0.00 0.02 -0.00 0.01 0.03 0.06 -0.02 0.02 10 9 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 11 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 12 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 1 -0.17 -0.16 -0.05 0.13 0.48 -0.01 0.27 -0.07 0.15 14 1 0.12 -0.12 -0.11 0.09 -0.03 -0.11 -0.07 -0.03 0.06 15 1 -0.00 0.02 -0.02 -0.08 0.13 0.06 0.05 0.02 -0.09 16 1 -0.06 -0.01 0.04 -0.25 -0.02 0.14 0.51 0.12 -0.25 17 1 0.39 0.14 -0.11 0.20 0.06 -0.05 0.29 0.09 -0.15 18 1 0.14 0.24 0.02 0.08 0.04 0.00 -0.11 0.02 0.04 19 1 0.17 0.45 0.03 0.02 0.10 -0.00 0.11 0.04 0.00 20 1 -0.11 0.32 0.15 0.46 0.38 -0.15 0.36 -0.29 -0.28 21 6 -0.02 0.02 0.00 -0.02 0.01 -0.04 0.01 -0.02 -0.01 22 1 0.00 -0.04 0.02 0.12 0.05 0.06 0.03 0.08 -0.02 23 1 0.02 -0.04 -0.03 -0.04 -0.01 -0.02 -0.04 0.07 0.04 24 1 0.07 0.03 -0.00 0.12 0.05 0.07 -0.01 -0.02 0.04 43 44 45 A A A Frequencies -- 1398.2702 1403.6457 1422.4018 Red. masses -- 1.5033 1.3718 1.5609 Frc consts -- 1.7317 1.5924 1.8607 IR Inten -- 2.8719 0.6542 0.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.04 0.08 0.06 0.09 0.10 -0.02 2 6 -0.02 -0.04 -0.01 -0.03 -0.07 -0.01 -0.04 -0.10 -0.02 3 6 0.04 0.06 -0.01 0.08 0.03 -0.04 -0.04 0.01 0.02 4 6 0.09 -0.12 -0.07 -0.05 0.02 0.02 0.01 -0.00 -0.02 5 6 -0.08 0.01 0.01 0.02 0.03 0.00 0.03 -0.04 0.01 6 6 0.05 0.00 -0.01 0.04 -0.02 -0.02 -0.10 -0.03 0.03 7 1 -0.20 -0.07 0.12 0.02 -0.03 -0.03 0.39 0.12 -0.13 8 1 -0.04 0.05 0.05 -0.21 -0.01 0.13 0.23 0.10 -0.12 9 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 10 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.12 0.13 0.10 -0.09 -0.21 -0.02 0.00 0.22 -0.04 14 1 -0.25 0.29 0.23 0.17 -0.14 -0.14 -0.03 0.14 0.05 15 1 -0.37 0.47 0.33 0.01 -0.06 -0.01 -0.00 0.02 -0.04 16 1 -0.06 -0.07 0.02 -0.41 -0.16 0.17 0.08 -0.01 -0.05 17 1 -0.27 -0.02 0.20 -0.06 -0.01 0.00 0.18 0.08 -0.08 18 1 0.00 0.19 0.03 0.15 0.44 0.03 0.12 0.30 0.00 19 1 0.00 0.11 -0.02 -0.04 -0.10 -0.01 0.17 0.35 0.05 20 1 0.03 -0.07 -0.03 0.27 -0.41 -0.24 -0.33 -0.37 0.08 21 6 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 -0.04 0.02 22 1 -0.01 -0.03 0.00 -0.01 0.04 -0.03 -0.01 0.12 0.00 23 1 0.00 -0.01 -0.01 -0.07 0.08 0.06 0.11 0.12 -0.02 24 1 0.01 0.01 0.01 -0.03 -0.02 0.07 0.09 -0.01 -0.07 46 47 48 A A A Frequencies -- 1439.7383 1442.8142 1511.5475 Red. masses -- 1.3222 1.4898 1.0868 Frc consts -- 1.6148 1.8273 1.4630 IR Inten -- 11.6976 13.1625 0.3130 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 0.02 0.01 -0.02 -0.02 0.01 0.06 -0.01 0.00 3 6 0.03 -0.00 -0.01 0.03 0.01 -0.01 0.01 0.00 0.01 4 6 -0.01 0.01 0.02 -0.02 0.01 0.04 -0.01 0.00 0.01 5 6 -0.06 0.04 -0.04 -0.11 0.04 -0.08 -0.00 -0.00 -0.01 6 6 0.00 -0.00 0.01 -0.04 -0.01 0.05 -0.01 -0.04 -0.04 7 1 -0.12 -0.04 0.00 0.01 0.01 -0.05 0.22 0.04 0.42 8 1 0.12 0.01 -0.06 0.36 0.12 -0.15 -0.05 0.45 0.09 9 6 0.05 -0.02 0.00 0.09 -0.03 0.01 0.00 -0.01 0.01 10 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 11 9 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 12 9 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.22 -0.17 0.13 0.50 -0.15 0.24 0.00 -0.01 -0.01 14 1 0.10 -0.15 -0.08 0.20 -0.23 -0.16 0.07 0.00 -0.03 15 1 -0.02 0.03 0.00 -0.04 0.07 -0.03 -0.00 0.02 -0.06 16 1 -0.07 -0.02 0.04 -0.13 -0.03 0.07 0.00 -0.10 -0.01 17 1 -0.10 -0.04 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.11 18 1 -0.02 -0.06 -0.01 0.09 0.04 -0.04 -0.37 0.09 0.28 19 1 -0.05 -0.07 -0.00 0.05 0.05 0.04 -0.33 0.12 -0.31 20 1 -0.07 0.02 0.06 -0.14 0.03 0.09 -0.01 0.02 0.01 21 6 -0.11 -0.07 -0.01 0.05 0.05 0.01 -0.01 0.01 0.01 22 1 0.30 0.33 0.23 -0.16 -0.23 -0.11 0.10 -0.01 0.09 23 1 0.35 0.34 -0.16 -0.15 -0.24 0.06 0.11 -0.14 -0.10 24 1 0.49 0.09 0.04 -0.30 -0.05 -0.05 -0.08 -0.01 -0.11 49 50 51 A A A Frequencies -- 1515.6669 1524.3007 1528.6131 Red. masses -- 1.0904 1.0803 1.0482 Frc consts -- 1.4758 1.4789 1.4431 IR Inten -- 2.1891 5.4870 8.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 2 6 0.03 -0.03 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.01 -0.02 -0.02 4 6 0.02 0.05 -0.04 0.01 0.02 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 6 6 -0.01 0.02 0.03 -0.00 -0.03 -0.03 -0.00 -0.01 -0.01 7 1 -0.09 -0.02 -0.24 0.13 0.02 0.31 0.08 0.02 0.10 8 1 0.08 -0.23 -0.07 -0.04 0.32 0.06 -0.04 0.12 0.04 9 6 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.02 0.01 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 14 1 -0.40 -0.38 0.05 -0.19 -0.17 0.02 0.00 0.01 -0.00 15 1 0.14 -0.25 0.48 0.06 -0.13 0.22 -0.00 -0.00 -0.01 16 1 -0.04 0.04 0.02 -0.09 0.44 0.10 -0.03 0.24 0.05 17 1 0.04 0.01 0.04 0.17 0.04 0.42 0.10 0.02 0.22 18 1 -0.24 0.12 0.20 0.15 -0.03 -0.12 0.02 -0.03 -0.03 19 1 -0.22 0.12 -0.22 0.13 -0.08 0.13 0.04 0.01 0.02 20 1 -0.03 -0.03 0.01 0.02 -0.00 -0.00 -0.06 -0.04 -0.01 21 6 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.04 22 1 0.00 -0.06 0.01 -0.06 0.22 -0.08 0.11 -0.52 0.18 23 1 0.02 0.01 -0.01 -0.09 -0.09 0.04 0.20 0.32 -0.07 24 1 -0.04 -0.01 0.05 0.10 0.02 -0.22 -0.19 -0.04 0.58 52 53 54 A A A Frequencies -- 1530.2381 1535.1036 3008.1358 Red. masses -- 1.0582 1.0960 1.0670 Frc consts -- 1.4599 1.5217 5.6887 IR Inten -- 2.8054 7.2143 22.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.00 0.01 2 6 0.02 0.00 0.00 0.03 -0.02 -0.00 -0.05 0.02 -0.04 3 6 0.00 -0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.01 0.00 4 6 -0.00 -0.00 0.01 -0.02 -0.03 0.02 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 6 6 -0.01 -0.00 -0.00 0.00 0.02 0.02 0.00 0.00 0.00 7 1 0.01 0.01 0.09 -0.11 -0.02 -0.25 0.01 -0.03 0.00 8 1 0.03 0.08 0.00 0.04 -0.26 -0.05 -0.03 0.01 -0.05 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 10 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.03 0.00 0.01 0.01 -0.01 0.02 -0.00 0.00 0.00 14 1 0.06 0.03 -0.01 0.24 0.23 -0.03 -0.02 0.01 -0.03 15 1 -0.02 0.03 -0.05 -0.08 0.14 -0.29 0.01 0.01 0.00 16 1 -0.00 0.01 0.01 -0.08 0.44 0.10 -0.02 0.01 -0.05 17 1 -0.01 -0.01 0.01 0.18 0.03 0.41 -0.03 0.08 -0.00 18 1 -0.15 0.02 0.10 -0.22 0.09 0.18 0.46 -0.21 0.77 19 1 -0.13 0.07 -0.12 -0.20 0.07 -0.20 0.18 -0.05 -0.26 20 1 -0.04 0.06 0.04 -0.00 -0.04 -0.00 -0.06 0.03 -0.11 21 6 0.03 -0.04 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.36 0.09 -0.35 0.02 0.07 0.01 -0.03 0.01 0.03 23 1 -0.40 0.43 0.33 0.01 -0.11 -0.03 -0.02 0.01 -0.04 24 1 0.32 0.05 0.29 -0.02 -0.00 -0.14 0.01 -0.04 0.00 55 56 57 A A A Frequencies -- 3028.7958 3036.0794 3039.8784 Red. masses -- 1.0673 1.0402 1.0699 Frc consts -- 5.7687 5.6491 5.8251 IR Inten -- 7.7671 32.1051 13.3828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.06 5 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.03 6 6 -0.03 -0.01 -0.06 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 1 -0.09 0.29 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 8 1 0.41 -0.14 0.74 0.06 -0.02 0.12 -0.00 0.00 -0.01 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.09 -0.02 -0.17 0.02 -0.01 -0.04 0.17 -0.04 -0.33 14 1 -0.03 0.02 -0.05 -0.02 0.01 -0.04 0.37 -0.23 0.72 15 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.28 -0.18 -0.05 16 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.16 -0.01 18 1 0.01 -0.01 0.01 0.03 -0.02 0.05 0.01 -0.00 0.01 19 1 -0.02 0.00 0.03 -0.03 0.01 0.04 0.01 -0.00 -0.02 20 1 -0.13 0.06 -0.24 -0.10 0.05 -0.19 0.00 -0.00 0.01 21 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.00 -0.00 -0.00 22 1 -0.07 0.02 0.09 0.29 -0.08 -0.37 0.01 -0.00 -0.01 23 1 -0.06 0.03 -0.11 0.32 -0.14 0.56 0.01 -0.00 0.02 24 1 0.04 -0.13 -0.00 -0.13 0.48 -0.00 -0.00 0.02 0.00 58 59 60 A A A Frequencies -- 3048.8743 3051.9394 3058.6426 Red. masses -- 1.0774 1.0684 1.0808 Frc consts -- 5.9007 5.8631 5.9572 IR Inten -- 29.8327 23.0510 32.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.02 -0.01 0.03 -0.01 0.00 -0.01 2 6 -0.02 0.01 0.03 0.00 -0.00 0.02 -0.00 0.00 -0.00 3 6 -0.00 -0.02 -0.02 -0.00 -0.05 -0.03 0.00 0.00 0.01 4 6 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 5 6 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.03 -0.01 -0.06 6 6 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 7 1 -0.05 0.18 -0.01 0.03 -0.10 0.00 -0.03 0.12 -0.00 8 1 0.09 -0.03 0.16 -0.03 0.01 -0.05 0.12 -0.04 0.22 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 9 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.06 -0.02 -0.12 -0.12 0.03 0.24 -0.38 0.09 0.75 14 1 -0.05 0.04 -0.11 0.00 0.00 -0.00 0.15 -0.10 0.29 15 1 0.00 -0.00 0.00 -0.07 -0.05 -0.01 -0.08 -0.05 -0.01 16 1 0.11 -0.04 0.20 0.22 -0.09 0.41 -0.08 0.03 -0.14 17 1 -0.09 0.31 -0.01 -0.19 0.64 -0.03 0.02 -0.06 0.00 18 1 -0.03 0.01 -0.03 -0.07 0.03 -0.11 0.03 -0.01 0.04 19 1 0.28 -0.08 -0.37 0.07 -0.02 -0.09 0.00 0.00 -0.00 20 1 0.32 -0.16 0.59 -0.19 0.10 -0.36 0.08 -0.04 0.16 21 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 22 1 0.09 -0.02 -0.10 -0.06 0.02 0.07 0.04 -0.01 -0.05 23 1 0.01 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 24 1 -0.04 0.15 0.00 0.02 -0.08 -0.00 -0.02 0.06 0.00 61 62 63 A A A Frequencies -- 3066.9072 3087.4915 3091.6675 Red. masses -- 1.0926 1.0973 1.0969 Frc consts -- 6.0548 6.1627 6.1776 IR Inten -- 48.8126 10.7015 26.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 2 6 0.03 -0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.01 3 6 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.04 4 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.05 -0.03 -0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.03 -0.07 0.02 0.00 -0.00 0.00 7 1 -0.04 0.12 -0.00 -0.25 0.85 -0.01 -0.01 0.02 0.00 8 1 -0.00 -0.00 0.00 -0.16 0.04 -0.29 -0.01 0.00 -0.02 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.02 -0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.03 14 1 -0.03 0.02 -0.07 0.00 -0.00 0.01 0.04 -0.04 0.10 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.56 0.38 0.08 16 1 0.03 -0.01 0.06 0.02 -0.01 0.04 -0.26 0.09 -0.49 17 1 -0.11 0.37 -0.01 0.01 -0.05 0.00 -0.12 0.41 -0.00 18 1 0.15 -0.07 0.22 -0.01 0.00 -0.01 -0.05 0.02 -0.09 19 1 -0.49 0.13 0.62 0.02 -0.01 -0.02 0.04 -0.01 -0.06 20 1 0.13 -0.07 0.25 -0.05 0.03 -0.10 -0.02 0.01 -0.03 21 6 0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.00 0.00 -0.01 22 1 0.05 -0.02 -0.06 -0.05 0.02 0.05 -0.03 0.01 0.03 23 1 -0.05 0.02 -0.09 0.10 -0.04 0.17 0.03 -0.01 0.05 24 1 -0.01 0.04 0.00 0.04 -0.16 -0.01 0.01 -0.05 -0.00 64 65 66 A A A Frequencies -- 3100.5290 3102.9049 3108.2479 Red. masses -- 1.1007 1.1003 1.1023 Frc consts -- 6.2345 6.2418 6.2744 IR Inten -- 15.3025 86.9946 35.4575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.00 0.00 -0.00 4 6 -0.05 -0.02 -0.02 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 7 1 -0.03 0.10 0.00 0.05 -0.17 -0.00 -0.01 0.04 0.00 8 1 -0.02 0.01 -0.05 0.05 -0.01 0.10 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 9 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.11 -0.08 0.24 0.08 -0.06 0.18 0.00 -0.00 0.00 15 1 0.44 0.29 0.06 0.29 0.20 0.04 0.00 0.00 0.00 16 1 0.21 -0.07 0.40 0.19 -0.06 0.35 0.00 -0.00 0.01 17 1 0.05 -0.20 0.00 0.05 -0.16 0.00 0.00 -0.00 0.00 18 1 0.02 -0.01 0.03 0.06 -0.03 0.09 0.01 -0.00 0.01 19 1 -0.01 0.00 0.01 -0.07 0.02 0.08 -0.02 0.01 0.03 20 1 -0.05 0.02 -0.10 0.10 -0.05 0.19 0.01 -0.00 0.02 21 6 0.01 -0.03 0.04 -0.02 0.04 -0.05 0.05 -0.06 -0.05 22 1 0.15 -0.04 -0.17 -0.17 0.05 0.19 -0.48 0.11 0.58 23 1 -0.21 0.09 -0.37 0.26 -0.10 0.45 0.05 -0.03 0.06 24 1 -0.08 0.31 0.01 0.10 -0.39 -0.01 -0.15 0.61 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 9 and mass 18.99840 Atom 11 has atomic number 9 and mass 18.99840 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 166.09694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1055.650194 2193.320678 2639.931525 X 0.999375 0.033573 -0.011090 Y -0.033514 0.999423 0.005445 Z 0.011267 -0.005070 0.999924 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08205 0.03949 0.03281 Rotational constants (GHZ): 1.70960 0.82284 0.68363 Zero-point vibrational energy 537854.6 (Joules/Mol) 128.55034 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.96 167.76 182.33 321.37 337.45 (Kelvin) 373.08 421.15 427.83 470.58 530.64 626.08 658.09 699.87 760.23 807.00 848.42 1046.07 1100.62 1143.98 1246.66 1256.78 1282.81 1299.47 1411.63 1427.03 1440.06 1525.78 1577.87 1593.02 1600.38 1637.99 1673.53 1712.12 1742.97 1801.04 1803.71 1880.23 1915.59 1916.14 1954.20 1966.82 2009.61 2011.80 2019.53 2046.52 2071.46 2075.89 2174.78 2180.71 2193.13 2199.33 2201.67 2208.67 4328.04 4357.76 4368.24 4373.71 4386.65 4391.06 4400.70 4412.60 4442.21 4448.22 4460.97 4464.39 4472.08 Zero-point correction= 0.204858 (Hartree/Particle) Thermal correction to Energy= 0.215233 Thermal correction to Enthalpy= 0.216177 Thermal correction to Gibbs Free Energy= 0.169172 Sum of electronic and zero-point Energies= -612.029765 Sum of electronic and thermal Energies= -612.019390 Sum of electronic and thermal Enthalpies= -612.018446 Sum of electronic and thermal Free Energies= -612.065451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.060 40.477 98.930 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.192 Vibrational 133.283 34.516 27.507 Vibration 1 0.597 1.972 4.376 Vibration 2 0.608 1.936 3.156 Vibration 3 0.611 1.926 2.995 Vibration 4 0.649 1.805 1.932 Vibration 5 0.654 1.788 1.844 Vibration 6 0.668 1.747 1.666 Vibration 7 0.688 1.687 1.458 Vibration 8 0.691 1.679 1.432 Vibration 9 0.711 1.621 1.275 Vibration 10 0.741 1.536 1.085 Vibration 11 0.796 1.394 0.842 Vibration 12 0.816 1.345 0.774 Vibration 13 0.842 1.280 0.693 Vibration 14 0.883 1.187 0.591 Vibration 15 0.917 1.116 0.522 Vibration 16 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.153624D-77 -77.813541 -179.172300 Total V=0 0.259726D+17 16.414516 37.795819 Vib (Bot) 0.206305D-91 -91.685491 -211.113644 Vib (Bot) 1 0.330186D+01 0.518758 1.194485 Vib (Bot) 2 0.175397D+01 0.244021 0.561880 Vib (Bot) 3 0.161005D+01 0.206840 0.476266 Vib (Bot) 4 0.884317D+00 -0.053392 -0.122939 Vib (Bot) 5 0.838087D+00 -0.076711 -0.176633 Vib (Bot) 6 0.749307D+00 -0.125340 -0.288606 Vib (Bot) 7 0.652337D+00 -0.185528 -0.427194 Vib (Bot) 8 0.640499D+00 -0.193482 -0.445508 Vib (Bot) 9 0.572303D+00 -0.242374 -0.558087 Vib (Bot) 10 0.494034D+00 -0.306243 -0.705150 Vib (Bot) 11 0.398799D+00 -0.399246 -0.919299 Vib (Bot) 12 0.372660D+00 -0.428687 -0.987089 Vib (Bot) 13 0.341917D+00 -0.466079 -1.073187 Vib (Bot) 14 0.303128D+00 -0.518374 -1.193601 Vib (Bot) 15 0.276856D+00 -0.557746 -1.284257 Vib (Bot) 16 0.255902D+00 -0.591926 -1.362959 Vib (V=0) 0.348792D+03 2.542566 5.854476 Vib (V=0) 1 0.383950D+01 0.584275 1.345342 Vib (V=0) 2 0.232384D+01 0.366206 0.843222 Vib (V=0) 3 0.218590D+01 0.339631 0.782029 Vib (V=0) 4 0.151588D+01 0.180666 0.415998 Vib (V=0) 5 0.147590D+01 0.169058 0.389271 Vib (V=0) 6 0.140081D+01 0.146380 0.337052 Vib (V=0) 7 0.132191D+01 0.121203 0.279081 Vib (V=0) 8 0.131255D+01 0.118116 0.271972 Vib (V=0) 9 0.125995D+01 0.100355 0.231075 Vib (V=0) 10 0.120290D+01 0.080230 0.184736 Vib (V=0) 11 0.113956D+01 0.056738 0.130645 Vib (V=0) 12 0.112360D+01 0.050611 0.116537 Vib (V=0) 13 0.110573D+01 0.043649 0.100505 Vib (V=0) 14 0.108471D+01 0.035314 0.081313 Vib (V=0) 15 0.107153D+01 0.030005 0.069090 Vib (V=0) 16 0.106168D+01 0.025994 0.059854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841388D+08 7.924996 18.247978 Rotational 0.885020D+06 5.946953 13.693365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003027 -0.000013206 -0.000000820 2 6 0.000001512 -0.000000110 -0.000002978 3 6 -0.000001487 -0.000010342 0.000000544 4 6 0.000003775 0.000014716 0.000001378 5 6 -0.000012029 -0.000028062 -0.000005473 6 6 0.000021718 0.000016176 0.000002008 7 1 0.000004134 0.000006019 0.000022891 8 1 -0.000009667 -0.000003348 -0.000003172 9 6 0.000019279 0.000075755 -0.000025822 10 9 0.000001684 -0.000036872 0.000003543 11 9 0.000016660 -0.000020484 0.000036530 12 9 -0.000026244 -0.000024830 -0.000026651 13 1 -0.000003127 -0.000000735 0.000007857 14 1 0.000003676 -0.000004127 0.000012188 15 1 -0.000021734 -0.000000687 -0.000012712 16 1 -0.000002187 -0.000000182 0.000000994 17 1 0.000001038 -0.000003283 -0.000014913 18 1 0.000000604 -0.000005249 -0.000000576 19 1 0.000004518 0.000010741 -0.000001280 20 1 -0.000004674 0.000010013 0.000000589 21 6 0.000000158 0.000008053 0.000001315 22 1 0.000003864 0.000008936 -0.000004206 23 1 0.000001193 -0.000003070 -0.000002778 24 1 0.000000364 0.000004179 0.000011543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075755 RMS 0.000015316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038703 RMS 0.000009070 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00262 0.00318 0.00452 0.00574 0.00648 Eigenvalues --- 0.01618 0.01773 0.03594 0.03827 0.03994 Eigenvalues --- 0.04013 0.04039 0.04128 0.04176 0.04375 Eigenvalues --- 0.04563 0.04700 0.04771 0.05022 0.05096 Eigenvalues --- 0.05974 0.06042 0.06936 0.07349 0.07523 Eigenvalues --- 0.07975 0.08257 0.08709 0.10580 0.10779 Eigenvalues --- 0.10830 0.12145 0.12614 0.14702 0.15037 Eigenvalues --- 0.15480 0.18439 0.19497 0.21460 0.23312 Eigenvalues --- 0.24403 0.24682 0.24894 0.25224 0.25891 Eigenvalues --- 0.27457 0.27911 0.28774 0.30065 0.32270 Eigenvalues --- 0.32745 0.32924 0.33079 0.33194 0.33284 Eigenvalues --- 0.33404 0.33454 0.33616 0.33932 0.34026 Eigenvalues --- 0.34248 0.34477 0.34838 0.35530 0.40850 Eigenvalues --- 0.51468 Angle between quadratic step and forces= 59.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011457 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90914 -0.00001 0.00000 -0.00002 -0.00002 2.90911 R2 2.91306 -0.00000 0.00000 0.00002 0.00002 2.91308 R3 2.07493 -0.00001 0.00000 -0.00003 -0.00003 2.07490 R4 2.89704 -0.00001 0.00000 -0.00003 -0.00003 2.89701 R5 2.90206 -0.00001 0.00000 -0.00003 -0.00003 2.90203 R6 2.08185 -0.00000 0.00000 -0.00001 -0.00001 2.08184 R7 2.07479 -0.00001 0.00000 -0.00003 -0.00003 2.07476 R8 2.90457 -0.00000 0.00000 -0.00000 -0.00000 2.90457 R9 2.07142 -0.00000 0.00000 -0.00002 -0.00002 2.07140 R10 2.07348 -0.00001 0.00000 -0.00004 -0.00004 2.07344 R11 2.91936 -0.00001 0.00000 -0.00003 -0.00003 2.91934 R12 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 R13 2.07026 -0.00003 0.00000 -0.00007 -0.00007 2.07020 R14 2.92002 -0.00002 0.00000 -0.00010 -0.00010 2.91992 R15 2.87588 0.00001 0.00000 0.00003 0.00003 2.87591 R16 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 R17 2.07167 -0.00002 0.00000 -0.00006 -0.00006 2.07161 R18 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 R19 2.56497 0.00003 0.00000 0.00016 0.00016 2.56514 R20 2.55976 -0.00004 0.00000 -0.00012 -0.00012 2.55964 R21 2.55978 -0.00004 0.00000 -0.00010 -0.00010 2.55969 R22 2.07202 -0.00001 0.00000 -0.00002 -0.00002 2.07200 R23 2.07488 -0.00001 0.00000 -0.00002 -0.00002 2.07486 R24 2.07244 -0.00001 0.00000 -0.00003 -0.00003 2.07241 A1 1.92472 0.00000 0.00000 -0.00004 -0.00004 1.92468 A2 1.88192 0.00000 0.00000 0.00003 0.00003 1.88195 A3 1.94914 -0.00000 0.00000 -0.00000 -0.00000 1.94914 A4 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A5 1.93214 -0.00000 0.00000 -0.00001 -0.00001 1.93213 A6 1.88537 0.00000 0.00000 0.00002 0.00002 1.88539 A7 1.95961 -0.00000 0.00000 0.00002 0.00002 1.95962 A8 1.89962 0.00000 0.00000 -0.00001 -0.00001 1.89960 A9 1.91583 0.00000 0.00000 0.00003 0.00003 1.91586 A10 1.90789 0.00000 0.00000 0.00001 0.00001 1.90789 A11 1.92144 -0.00000 0.00000 -0.00001 -0.00001 1.92143 A12 1.85644 -0.00000 0.00000 -0.00004 -0.00004 1.85641 A13 1.94617 -0.00000 0.00000 -0.00003 -0.00003 1.94613 A14 1.91191 0.00000 0.00000 0.00003 0.00003 1.91194 A15 1.92153 0.00000 0.00000 -0.00001 -0.00001 1.92152 A16 1.91696 0.00000 0.00000 0.00002 0.00002 1.91698 A17 1.90499 -0.00000 0.00000 -0.00001 -0.00001 1.90498 A18 1.86032 -0.00000 0.00000 -0.00000 -0.00000 1.86032 A19 1.98155 -0.00000 0.00000 -0.00004 -0.00004 1.98151 A20 1.89889 -0.00000 0.00000 -0.00000 -0.00000 1.89889 A21 1.93453 0.00000 0.00000 0.00001 0.00001 1.93454 A22 1.86714 0.00001 0.00000 0.00012 0.00012 1.86725 A23 1.91754 -0.00001 0.00000 -0.00005 -0.00005 1.91748 A24 1.85879 -0.00000 0.00000 -0.00002 -0.00002 1.85877 A25 1.94638 -0.00000 0.00000 -0.00003 -0.00003 1.94636 A26 1.96590 0.00000 0.00000 0.00001 0.00001 1.96591 A27 1.88879 -0.00000 0.00000 -0.00005 -0.00005 1.88874 A28 1.96753 0.00000 0.00000 0.00004 0.00004 1.96758 A29 1.88616 -0.00000 0.00000 -0.00001 -0.00001 1.88615 A30 1.79991 0.00000 0.00000 0.00004 0.00004 1.79995 A31 2.00071 0.00000 0.00000 -0.00002 -0.00002 2.00070 A32 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A33 1.89131 -0.00001 0.00000 -0.00006 -0.00006 1.89126 A34 1.91503 -0.00001 0.00000 -0.00003 -0.00003 1.91500 A35 1.86843 0.00001 0.00000 0.00012 0.00012 1.86855 A36 1.85581 -0.00000 0.00000 -0.00003 -0.00003 1.85578 A37 1.98733 0.00000 0.00000 -0.00006 -0.00006 1.98727 A38 1.94173 0.00003 0.00000 0.00014 0.00014 1.94186 A39 1.94092 0.00003 0.00000 0.00009 0.00009 1.94102 A40 1.86111 -0.00002 0.00000 -0.00006 -0.00006 1.86106 A41 1.86081 -0.00002 0.00000 -0.00009 -0.00009 1.86072 A42 1.86520 -0.00003 0.00000 -0.00004 -0.00004 1.86516 A43 1.93931 -0.00000 0.00000 -0.00001 -0.00001 1.93931 A44 1.93853 0.00001 0.00000 0.00004 0.00004 1.93857 A45 1.94410 -0.00000 0.00000 -0.00002 -0.00002 1.94409 A46 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A47 1.88111 0.00000 0.00000 -0.00001 -0.00001 1.88110 A48 1.87932 -0.00000 0.00000 -0.00001 -0.00001 1.87931 D1 -0.95945 -0.00000 0.00000 0.00001 0.00001 -0.95944 D2 1.15520 0.00000 0.00000 0.00002 0.00002 1.15522 D3 -3.10270 0.00000 0.00000 -0.00002 -0.00002 -3.10271 D4 1.09896 -0.00000 0.00000 0.00001 0.00001 1.09897 D5 -3.06958 0.00000 0.00000 0.00002 0.00002 -3.06956 D6 -1.04429 -0.00000 0.00000 -0.00002 -0.00002 -1.04430 D7 -3.11554 -0.00000 0.00000 0.00005 0.00005 -3.11549 D8 -1.00089 0.00000 0.00000 0.00006 0.00006 -1.00083 D9 1.02440 0.00000 0.00000 0.00002 0.00002 1.02443 D10 0.91159 0.00000 0.00000 0.00005 0.00005 0.91164 D11 3.08406 -0.00000 0.00000 0.00000 0.00000 3.08406 D12 -1.17375 -0.00000 0.00000 -0.00006 -0.00006 -1.17380 D13 -1.14283 0.00000 0.00000 0.00003 0.00003 -1.14280 D14 1.02964 -0.00000 0.00000 -0.00001 -0.00001 1.02962 D15 3.05502 -0.00000 0.00000 -0.00007 -0.00007 3.05494 D16 3.07752 0.00000 0.00000 0.00001 0.00001 3.07753 D17 -1.03320 -0.00000 0.00000 -0.00003 -0.00003 -1.03323 D18 0.99218 -0.00001 0.00000 -0.00009 -0.00009 0.99209 D19 -1.01796 -0.00000 0.00000 -0.00009 -0.00009 -1.01805 D20 1.07278 -0.00000 0.00000 -0.00007 -0.00007 1.07271 D21 -3.11559 0.00000 0.00000 -0.00006 -0.00006 -3.11565 D22 3.11335 -0.00000 0.00000 -0.00003 -0.00003 3.11331 D23 -1.07910 0.00000 0.00000 -0.00001 -0.00001 -1.07912 D24 1.01572 0.00000 0.00000 -0.00000 -0.00000 1.01572 D25 1.04867 -0.00000 0.00000 -0.00004 -0.00004 1.04863 D26 3.13941 0.00000 0.00000 -0.00002 -0.00002 3.13939 D27 -1.04896 0.00000 0.00000 -0.00001 -0.00001 -1.04897 D28 0.97339 0.00000 0.00000 0.00002 0.00002 0.97341 D29 -1.15231 0.00000 0.00000 -0.00001 -0.00001 -1.15232 D30 3.09054 0.00000 0.00000 -0.00002 -0.00002 3.09052 D31 -1.13650 0.00000 0.00000 0.00002 0.00002 -1.13648 D32 3.02098 -0.00000 0.00000 -0.00001 -0.00001 3.02097 D33 0.98065 -0.00000 0.00000 -0.00002 -0.00002 0.98063 D34 3.11346 0.00000 0.00000 0.00007 0.00007 3.11353 D35 0.98776 0.00000 0.00000 0.00004 0.00004 0.98780 D36 -1.05257 0.00000 0.00000 0.00003 0.00003 -1.05254 D37 -0.91686 -0.00001 0.00000 -0.00008 -0.00008 -0.91694 D38 1.15998 0.00000 0.00000 0.00003 0.00003 1.16001 D39 -3.08495 0.00000 0.00000 0.00002 0.00002 -3.08494 D40 1.20592 -0.00000 0.00000 -0.00005 -0.00005 1.20587 D41 -3.00043 0.00000 0.00000 0.00007 0.00007 -3.00036 D42 -0.96217 0.00000 0.00000 0.00005 0.00005 -0.96212 D43 -3.04361 -0.00000 0.00000 -0.00004 -0.00004 -3.04365 D44 -0.96677 0.00000 0.00000 0.00007 0.00007 -0.96669 D45 1.07149 0.00000 0.00000 0.00005 0.00005 1.07154 D46 0.84966 0.00001 0.00000 0.00016 0.00016 0.84982 D47 -1.38286 0.00000 0.00000 0.00011 0.00011 -1.38274 D48 2.92201 -0.00000 0.00000 0.00009 0.00009 2.92210 D49 -1.24529 0.00000 0.00000 0.00011 0.00011 -1.24518 D50 2.80538 0.00000 0.00000 0.00007 0.00007 2.80545 D51 0.82706 -0.00000 0.00000 0.00005 0.00005 0.82711 D52 3.02693 0.00000 0.00000 0.00010 0.00010 3.02702 D53 0.79441 0.00000 0.00000 0.00005 0.00005 0.79446 D54 -1.18391 -0.00000 0.00000 0.00003 0.00003 -1.18388 D55 -0.85739 -0.00000 0.00000 -0.00015 -0.00015 -0.85753 D56 -3.03561 -0.00000 0.00000 -0.00012 -0.00012 -3.03574 D57 1.24069 -0.00000 0.00000 -0.00014 -0.00014 1.24055 D58 1.37425 -0.00000 0.00000 -0.00012 -0.00012 1.37413 D59 -0.80397 -0.00000 0.00000 -0.00010 -0.00010 -0.80407 D60 -2.81086 -0.00000 0.00000 -0.00012 -0.00012 -2.81098 D61 -2.93131 0.00000 0.00000 -0.00006 -0.00006 -2.93137 D62 1.17365 0.00000 0.00000 -0.00004 -0.00004 1.17362 D63 -0.83323 0.00000 0.00000 -0.00005 -0.00005 -0.83329 D64 1.10521 -0.00000 0.00000 -0.00020 -0.00020 1.10501 D65 -3.07439 -0.00000 0.00000 -0.00022 -0.00022 -3.07461 D66 -0.99738 0.00000 0.00000 -0.00011 -0.00011 -0.99749 D67 -1.11613 -0.00000 0.00000 -0.00021 -0.00021 -1.11634 D68 0.98745 -0.00000 0.00000 -0.00022 -0.00022 0.98722 D69 3.06446 0.00000 0.00000 -0.00012 -0.00012 3.06434 D70 3.13731 -0.00000 0.00000 -0.00024 -0.00024 3.13707 D71 -1.04230 -0.00000 0.00000 -0.00025 -0.00025 -1.04255 D72 1.03471 0.00000 0.00000 -0.00015 -0.00015 1.03456 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.467817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5415 -DE/DX = 0.0 ! ! R3 R(1,20) 1.098 -DE/DX = 0.0 ! ! R4 R(1,21) 1.533 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1017 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5449 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0984 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5452 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5219 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3573 -DE/DX = 0.0 ! ! R20 R(9,11) 1.3546 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3546 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(21,23) 1.098 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.2782 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.8261 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.6776 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.1969 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.7035 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.024 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2771 -DE/DX = 0.0 ! ! A8 A(1,2,18) 108.84 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.7688 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.314 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.0905 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.3664 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5071 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.5445 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.0954 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.8335 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.148 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.5887 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5345 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.7986 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.8403 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.9791 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.8668 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.501 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5194 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.6379 -DE/DX = 0.0 ! ! A27 A(4,5,13) 108.2197 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.7313 -DE/DX = 0.0 ! ! A29 A(6,5,13) 108.0689 -DE/DX = 0.0 ! ! A30 A(9,5,13) 103.1274 -DE/DX = 0.0 ! ! A31 A(1,6,5) 114.6324 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3481 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.3642 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7233 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.0529 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3301 -DE/DX = 0.0 ! ! A37 A(5,9,10) 113.8655 -DE/DX = 0.0 ! ! A38 A(5,9,11) 111.2528 -DE/DX = 0.0 ! ! A39 A(5,9,12) 111.2068 -DE/DX = 0.0 ! ! A40 A(10,9,11) 106.6339 -DE/DX = 0.0 ! ! A41 A(10,9,12) 106.6167 -DE/DX = 0.0 ! ! A42 A(11,9,12) 106.8682 -DE/DX = 0.0 ! ! A43 A(1,21,22) 111.1145 -DE/DX = 0.0 ! ! A44 A(1,21,23) 111.0697 -DE/DX = 0.0 ! ! A45 A(1,21,24) 111.3889 -DE/DX = 0.0 ! ! A46 A(22,21,23) 107.6367 -DE/DX = 0.0 ! ! A47 A(22,21,24) 107.7798 -DE/DX = 0.0 ! ! A48 A(23,21,24) 107.6769 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9725 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.188 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.7714 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 62.9657 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -175.8738 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -59.8332 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -178.5071 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -57.3466 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 58.694 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.2303 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.7036 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.2507 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -65.4795 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 58.9939 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 175.0396 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 176.3286 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.198 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.8477 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) -58.3248 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) 61.4655 -DE/DX = 0.0 ! ! D21 D(2,1,21,24) -178.51 -DE/DX = 0.0 ! ! D22 D(6,1,21,22) 178.3815 -DE/DX = 0.0 ! ! D23 D(6,1,21,23) -61.8282 -DE/DX = 0.0 ! ! D24 D(6,1,21,24) 58.1963 -DE/DX = 0.0 ! ! D25 D(20,1,21,22) 60.0844 -DE/DX = 0.0 ! ! D26 D(20,1,21,23) 179.8747 -DE/DX = 0.0 ! ! D27 D(20,1,21,24) -60.1008 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 55.771 -DE/DX = 0.0 ! ! D29 D(1,2,3,16) -66.0227 -DE/DX = 0.0 ! ! D30 D(1,2,3,17) 177.075 -DE/DX = 0.0 ! ! D31 D(18,2,3,4) -65.1169 -DE/DX = 0.0 ! ! D32 D(18,2,3,16) 173.0894 -DE/DX = 0.0 ! ! D33 D(18,2,3,17) 56.1871 -DE/DX = 0.0 ! ! D34 D(19,2,3,4) 178.3883 -DE/DX = 0.0 ! ! D35 D(19,2,3,16) 56.5946 -DE/DX = 0.0 ! ! D36 D(19,2,3,17) -60.3077 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -52.5324 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) 66.4617 -DE/DX = 0.0 ! ! D39 D(2,3,4,15) -176.7548 -DE/DX = 0.0 ! ! D40 D(16,3,4,5) 69.094 -DE/DX = 0.0 ! ! D41 D(16,3,4,14) -171.912 -DE/DX = 0.0 ! ! D42 D(16,3,4,15) -55.1285 -DE/DX = 0.0 ! ! D43 D(17,3,4,5) -174.3858 -DE/DX = 0.0 ! ! D44 D(17,3,4,14) -55.3917 -DE/DX = 0.0 ! ! D45 D(17,3,4,15) 61.3918 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 48.6819 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -79.2318 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 167.4188 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -71.3498 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) 160.7365 -DE/DX = 0.0 ! ! D51 D(14,4,5,13) 47.3871 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) 173.4301 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 45.5164 -DE/DX = 0.0 ! ! D54 D(15,4,5,13) -67.8331 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -49.1247 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -173.9278 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 71.086 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 78.7389 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -46.0642 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -161.0504 -DE/DX = 0.0 ! ! D61 D(13,5,6,1) -167.9515 -DE/DX = 0.0 ! ! D62 D(13,5,6,7) 67.2454 -DE/DX = 0.0 ! ! D63 D(13,5,6,8) -47.7408 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 63.3241 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -176.1497 -DE/DX = 0.0 ! ! D66 D(4,5,9,12) -57.1456 -DE/DX = 0.0 ! ! D67 D(6,5,9,10) -63.9497 -DE/DX = 0.0 ! ! D68 D(6,5,9,11) 56.5766 -DE/DX = 0.0 ! ! D69 D(6,5,9,12) 175.5807 -DE/DX = 0.0 ! ! D70 D(13,5,9,10) 179.7544 -DE/DX = 0.0 ! ! D71 D(13,5,9,11) -59.7194 -DE/DX = 0.0 ! ! D72 D(13,5,9,12) 59.2847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.782098D+00 0.198789D+01 0.663090D+01 x -0.546488D+00 -0.138903D+01 -0.463332D+01 y 0.411201D+00 0.104517D+01 0.348631D+01 z 0.379397D+00 0.964331D+00 0.321666D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817105D+02 0.121083D+02 0.134722D+02 aniso 0.141800D+02 0.210127D+01 0.233797D+01 xx 0.882638D+02 0.130794D+02 0.145527D+02 yx 0.364035D+01 0.539444D+00 0.600213D+00 yy 0.741421D+02 0.109867D+02 0.122244D+02 zx 0.130238D+01 0.192993D+00 0.214734D+00 zy -0.120315D+01 -0.178288D+00 -0.198372D+00 zz 0.827257D+02 0.122587D+02 0.136396D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02382570 -0.01993574 0.00901623 6 2.03062703 -1.53847867 1.40053587 6 4.59033468 -1.43225021 0.03724141 6 5.46855354 1.30666958 -0.36718695 6 3.47160353 2.99072616 -1.67057496 6 0.85499030 2.72687698 -0.40161837 1 -0.55884328 3.78061849 -1.48905473 1 0.97981493 3.65819860 1.45151170 6 3.37206722 2.58897835 -4.51651715 9 2.66340092 0.22232456 -5.20632358 9 1.72010354 4.20054540 -5.62386655 9 5.65625626 3.01177338 -5.59179529 1 4.07559668 4.96743709 -1.49465312 1 5.86819439 2.16089166 1.48189047 1 7.24088896 1.36166946 -1.43573548 1 4.44389406 -2.40016395 -1.78827046 1 6.02460551 -2.45140653 1.13427949 1 2.24346712 -0.77456552 3.32543756 1 1.42019368 -3.50948694 1.61794131 1 -0.30932690 -0.89385460 -1.85111262 6 -2.54891746 -0.08617161 1.42759604 1 -3.21291093 -2.03274018 1.67911975 1 -2.36880186 0.76495080 3.31127820 1 -4.01855267 0.95647902 0.40384044 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.782098D+00 0.198789D+01 0.663090D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.782098D+00 0.198789D+01 0.663090D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817105D+02 0.121083D+02 0.134722D+02 aniso 0.141800D+02 0.210127D+01 0.233797D+01 xx 0.867104D+02 0.128492D+02 0.142966D+02 yx 0.640719D+00 0.949447D-01 0.105640D+00 yy 0.795357D+02 0.117860D+02 0.131137D+02 zx -0.385664D+01 -0.571494D+00 -0.635873D+00 zy -0.573462D+01 -0.849783D+00 -0.945511D+00 zz 0.788855D+02 0.116896D+02 0.130065D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C8H13F3\BESSELMAN\11-Oct-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H13F3 C Isomer 1\\0,1\C,-0.0144065105,-0.0091962795,-0.0009487 036\C,0.0020279425,-0.0071078994,1.5384109286\C,1.4292432766,-0.005579 0214,2.1053702875\C,2.2492702916,1.1764568733,1.5642502595\C,2.2423400 191,1.277699372,0.0227268771\C,0.8091606619,1.1745903812,-0.5456371013 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IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 40 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 22.2 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:34:44 2020.