Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7321/Gau-7359.inp -scrdir=/var/condor/execute/dir_7321/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 13-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=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; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- CrCO3BF Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr C 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 O 2 B4 1 A3 4 D2 0 O 3 B5 1 A4 4 D3 0 O 4 B6 1 A5 3 D4 0 C 1 B7 4 A6 7 D5 0 C 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 8 B10 1 A9 4 D8 0 C 9 B11 8 A10 1 D9 0 H 9 B12 8 A11 1 D10 0 C 10 B13 8 A12 1 D11 0 C 14 B14 10 A13 8 D12 0 H 12 B15 9 A14 8 D13 0 H 14 B16 10 A15 8 D14 0 H 15 B17 14 A16 10 D15 0 F 10 B18 8 A17 1 D16 0 Variables: B1 1.88575 B2 1.88534 B3 1.88474 B4 1.20313 B5 1.20312 B6 1.20302 B7 2.29211 B8 1.43035 B9 1.4293 B10 1.09742 B11 1.42916 B12 1.09616 B13 1.42978 B14 1.42933 B15 1.09734 B16 1.09718 B17 1.09618 B18 1.35 A1 89.60913 A2 89.65667 A3 178.86143 A4 178.50049 A5 178.63624 A6 87.28621 A7 72.9708 A8 72.97315 A9 130.48833 A10 119.14485 A11 120.47097 A12 119.16083 A13 120.8657 A14 119.39524 A15 119.4817 A16 120.55686 A17 120.41241 D1 89.67832 D2 133.67644 D3 -121.24294 D4 130.15032 D5 -5.37891 D6 114.03518 D7 -115.19501 D8 -0.60201 D9 54.34874 D10 -128.60158 D11 -54.16376 D12 -3.3184 D13 178.62766 D14 -178.80051 D15 -174.02183 D16 128.39622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8857 estimate D2E/DX2 ! ! R2 R(1,3) 1.8853 estimate D2E/DX2 ! ! R3 R(1,4) 1.8847 estimate D2E/DX2 ! ! R4 R(1,8) 2.2921 estimate D2E/DX2 ! ! R5 R(1,9) 2.3193 estimate D2E/DX2 ! ! R6 R(1,10) 2.3191 estimate D2E/DX2 ! ! R7 R(1,12) 2.2999 estimate D2E/DX2 ! ! R8 R(1,14) 2.2966 estimate D2E/DX2 ! ! R9 R(1,15) 2.3263 estimate D2E/DX2 ! ! R10 R(2,5) 1.2031 estimate D2E/DX2 ! ! R11 R(3,6) 1.2031 estimate D2E/DX2 ! ! R12 R(4,7) 1.203 estimate D2E/DX2 ! ! R13 R(8,9) 1.4303 estimate D2E/DX2 ! ! R14 R(8,10) 1.4293 estimate D2E/DX2 ! ! R15 R(8,11) 1.0974 estimate D2E/DX2 ! ! R16 R(9,12) 1.4292 estimate D2E/DX2 ! ! R17 R(9,13) 1.0962 estimate D2E/DX2 ! ! R18 R(10,14) 1.4298 estimate D2E/DX2 ! ! R19 R(10,19) 1.35 estimate D2E/DX2 ! ! R20 R(12,15) 1.4298 estimate D2E/DX2 ! ! R21 R(12,16) 1.0973 estimate D2E/DX2 ! ! R22 R(14,15) 1.4293 estimate D2E/DX2 ! ! R23 R(14,17) 1.0972 estimate D2E/DX2 ! ! R24 R(15,18) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.6091 estimate D2E/DX2 ! ! A2 A(2,1,4) 89.676 estimate D2E/DX2 ! ! A3 A(2,1,8) 134.7733 estimate D2E/DX2 ! ! A4 A(2,1,9) 163.7266 estimate D2E/DX2 ! ! A5 A(2,1,10) 101.5854 estimate D2E/DX2 ! ! A6 A(2,1,12) 135.3561 estimate D2E/DX2 ! ! A7 A(2,1,14) 87.2176 estimate D2E/DX2 ! ! A8 A(2,1,15) 102.0583 estimate D2E/DX2 ! ! A9 A(3,1,4) 89.6567 estimate D2E/DX2 ! ! A10 A(3,1,8) 135.4396 estimate D2E/DX2 ! ! A11 A(3,1,9) 101.9904 estimate D2E/DX2 ! ! A12 A(3,1,10) 163.5721 estimate D2E/DX2 ! ! A13 A(3,1,12) 87.1353 estimate D2E/DX2 ! ! A14 A(3,1,14) 134.5034 estimate D2E/DX2 ! ! A15 A(3,1,15) 101.4038 estimate D2E/DX2 ! ! A16 A(4,1,8) 87.2862 estimate D2E/DX2 ! ! A17 A(4,1,9) 101.634 estimate D2E/DX2 ! ! A18 A(4,1,10) 102.2593 estimate D2E/DX2 ! ! A19 A(4,1,12) 134.7673 estimate D2E/DX2 ! ! A20 A(4,1,14) 135.6505 estimate D2E/DX2 ! ! A21 A(4,1,15) 163.8113 estimate D2E/DX2 ! ! A22 A(8,1,12) 64.9515 estimate D2E/DX2 ! ! A23 A(8,1,14) 64.9991 estimate D2E/DX2 ! ! A24 A(8,1,15) 76.5353 estimate D2E/DX2 ! ! A25 A(9,1,10) 64.8125 estimate D2E/DX2 ! ! A26 A(9,1,14) 76.5132 estimate D2E/DX2 ! ! A27 A(9,1,15) 64.7297 estimate D2E/DX2 ! ! A28 A(10,1,12) 76.4476 estimate D2E/DX2 ! ! A29 A(10,1,15) 64.7317 estimate D2E/DX2 ! ! A30 A(12,1,14) 64.8333 estimate D2E/DX2 ! ! A31 A(1,8,11) 130.4883 estimate D2E/DX2 ! ! A32 A(9,8,10) 120.7483 estimate D2E/DX2 ! ! A33 A(9,8,11) 119.5575 estimate D2E/DX2 ! ! A34 A(10,8,11) 119.5225 estimate D2E/DX2 ! ! A35 A(1,9,13) 132.383 estimate D2E/DX2 ! ! A36 A(8,9,12) 119.1449 estimate D2E/DX2 ! ! A37 A(8,9,13) 120.471 estimate D2E/DX2 ! ! A38 A(12,9,13) 120.3179 estimate D2E/DX2 ! ! A39 A(1,10,19) 132.1979 estimate D2E/DX2 ! ! A40 A(8,10,14) 119.1608 estimate D2E/DX2 ! ! A41 A(8,10,19) 120.4124 estimate D2E/DX2 ! ! A42 A(14,10,19) 120.3768 estimate D2E/DX2 ! ! A43 A(1,12,16) 130.4387 estimate D2E/DX2 ! ! A44 A(9,12,15) 120.8846 estimate D2E/DX2 ! ! A45 A(9,12,16) 119.3952 estimate D2E/DX2 ! ! A46 A(15,12,16) 119.5802 estimate D2E/DX2 ! ! A47 A(1,14,17) 130.342 estimate D2E/DX2 ! ! A48 A(10,14,15) 120.8657 estimate D2E/DX2 ! ! A49 A(10,14,17) 119.4817 estimate D2E/DX2 ! ! A50 A(15,14,17) 119.4996 estimate D2E/DX2 ! ! A51 A(1,15,18) 132.5085 estimate D2E/DX2 ! ! A52 A(12,15,14) 119.0473 estimate D2E/DX2 ! ! A53 A(12,15,18) 120.3368 estimate D2E/DX2 ! ! A54 A(14,15,18) 120.5569 estimate D2E/DX2 ! ! A55 L(1,2,5,14,-1) 178.8622 estimate D2E/DX2 ! ! A56 L(1,3,6,12,-1) 178.5418 estimate D2E/DX2 ! ! A57 L(1,4,7,8,-1) 178.6421 estimate D2E/DX2 ! ! A58 L(1,2,5,14,-2) 180.0511 estimate D2E/DX2 ! ! A59 L(1,3,6,12,-2) 179.5626 estimate D2E/DX2 ! ! A60 L(1,4,7,8,-2) 180.1589 estimate D2E/DX2 ! ! D1 D(2,1,8,11) 86.2451 estimate D2E/DX2 ! ! D2 D(3,1,8,11) -87.3526 estimate D2E/DX2 ! ! D3 D(4,1,8,11) -0.602 estimate D2E/DX2 ! ! D4 D(12,1,8,11) -143.7667 estimate D2E/DX2 ! ! D5 D(14,1,8,11) 143.6907 estimate D2E/DX2 ! ! D6 D(15,1,8,11) 179.975 estimate D2E/DX2 ! ! D7 D(2,1,9,13) 178.7902 estimate D2E/DX2 ! ! D8 D(3,1,9,13) -46.5694 estimate D2E/DX2 ! ! D9 D(4,1,9,13) 45.5781 estimate D2E/DX2 ! ! D10 D(10,1,9,13) 143.7845 estimate D2E/DX2 ! ! D11 D(14,1,9,13) -179.8813 estimate D2E/DX2 ! ! D12 D(15,1,9,13) -143.6499 estimate D2E/DX2 ! ! D13 D(2,1,10,19) 45.7061 estimate D2E/DX2 ! ! D14 D(3,1,10,19) 177.825 estimate D2E/DX2 ! ! D15 D(4,1,10,19) -46.5082 estimate D2E/DX2 ! ! D16 D(9,1,10,19) -143.7385 estimate D2E/DX2 ! ! D17 D(12,1,10,19) 179.9466 estimate D2E/DX2 ! ! D18 D(15,1,10,19) 143.6989 estimate D2E/DX2 ! ! D19 D(2,1,12,16) -87.2965 estimate D2E/DX2 ! ! D20 D(3,1,12,16) -0.7585 estimate D2E/DX2 ! ! D21 D(4,1,12,16) 85.9116 estimate D2E/DX2 ! ! D22 D(8,1,12,16) 143.4205 estimate D2E/DX2 ! ! D23 D(10,1,12,16) 179.8421 estimate D2E/DX2 ! ! D24 D(14,1,12,16) -143.7883 estimate D2E/DX2 ! ! D25 D(2,1,14,17) -0.3215 estimate D2E/DX2 ! ! D26 D(3,1,14,17) 86.3913 estimate D2E/DX2 ! ! D27 D(4,1,14,17) -87.007 estimate D2E/DX2 ! ! D28 D(8,1,14,17) -143.5184 estimate D2E/DX2 ! ! D29 D(9,1,14,17) -179.9488 estimate D2E/DX2 ! ! D30 D(12,1,14,17) 143.762 estimate D2E/DX2 ! ! D31 D(2,1,15,18) -46.5538 estimate D2E/DX2 ! ! D32 D(3,1,15,18) 45.5077 estimate D2E/DX2 ! ! D33 D(4,1,15,18) 177.7956 estimate D2E/DX2 ! ! D34 D(8,1,15,18) 179.8634 estimate D2E/DX2 ! ! D35 D(9,1,15,18) 143.5059 estimate D2E/DX2 ! ! D36 D(10,1,15,18) -143.8069 estimate D2E/DX2 ! ! D37 D(10,8,9,12) -3.0662 estimate D2E/DX2 ! ! D38 D(10,8,9,13) 173.9834 estimate D2E/DX2 ! ! D39 D(11,8,9,12) -178.2809 estimate D2E/DX2 ! ! D40 D(11,8,9,13) -1.2312 estimate D2E/DX2 ! ! D41 D(9,8,10,14) 3.2501 estimate D2E/DX2 ! ! D42 D(9,8,10,19) -174.1899 estimate D2E/DX2 ! ! D43 D(11,8,10,14) 178.4664 estimate D2E/DX2 ! ! D44 D(11,8,10,19) 1.0264 estimate D2E/DX2 ! ! D45 D(8,9,12,15) 2.9452 estimate D2E/DX2 ! ! D46 D(8,9,12,16) 178.6277 estimate D2E/DX2 ! ! D47 D(13,9,12,15) -174.1091 estimate D2E/DX2 ! ! D48 D(13,9,12,16) 1.5734 estimate D2E/DX2 ! ! D49 D(8,10,14,15) -3.3184 estimate D2E/DX2 ! ! D50 D(8,10,14,17) -178.8005 estimate D2E/DX2 ! ! D51 D(19,10,14,15) 174.1226 estimate D2E/DX2 ! ! D52 D(19,10,14,17) -1.3596 estimate D2E/DX2 ! ! D53 D(9,12,15,14) -3.005 estimate D2E/DX2 ! ! D54 D(9,12,15,18) 174.2157 estimate D2E/DX2 ! ! D55 D(16,12,15,14) -178.6796 estimate D2E/DX2 ! ! D56 D(16,12,15,18) -1.4588 estimate D2E/DX2 ! ! D57 D(10,14,15,12) 3.1926 estimate D2E/DX2 ! ! D58 D(10,14,15,18) -174.0218 estimate D2E/DX2 ! ! D59 D(17,14,15,12) 178.6739 estimate D2E/DX2 ! ! D60 D(17,14,15,18) 1.4595 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.885748 3 6 0 1.885297 0.000000 0.012862 4 6 0 0.011221 1.884679 0.010658 5 8 0 -0.017389 -0.016406 3.088637 6 8 0 3.088163 -0.016178 -0.005942 7 8 0 0.000070 3.087550 -0.004550 8 6 0 -1.622176 0.127315 -1.614338 9 6 0 -0.466661 -0.452365 -2.226422 10 6 0 -2.221259 -0.476579 -0.465731 11 1 0 -2.099676 1.000190 -2.077384 12 6 0 0.126110 -1.611225 -1.636369 13 1 0 -0.069275 -0.043344 -3.162564 14 6 0 -1.610617 -1.633385 0.111485 15 6 0 -0.456658 -2.228685 -0.485986 16 1 0 0.999036 -2.072704 -2.115103 17 1 0 -2.076878 -2.112921 0.981231 18 1 0 -0.050618 -3.169778 -0.097287 19 9 0 -3.377118 0.007571 0.036353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.885748 0.000000 3 C 1.885341 2.657451 0.000000 4 C 1.884743 2.658591 2.657852 0.000000 5 O 3.088730 1.203127 3.616749 3.617859 0.000000 6 O 3.088212 3.621534 1.203123 3.616781 4.384162 7 O 3.087553 3.620247 3.617644 1.203018 4.382083 8 C 2.292106 3.859827 3.868637 2.897745 4.971315 9 C 2.319345 4.163214 3.278831 3.270271 5.351800 10 C 2.319057 3.269644 4.161728 3.284274 4.207415 11 H 3.118420 4.595153 4.609719 3.098085 5.661905 12 C 2.299925 3.875211 2.900128 3.866167 4.988960 13 H 3.163620 5.048974 3.729016 3.713906 6.251475 14 C 2.296620 2.900008 3.859933 3.875217 3.743853 15 C 2.326318 3.286441 3.271183 4.169572 4.226708 16 H 3.125354 4.615299 3.099966 4.599513 5.686861 17 H 3.121005 3.097743 4.593583 4.613348 3.616356 18 H 3.171675 3.739316 3.715830 5.055988 4.482742 19 F 3.377322 3.850356 5.262472 3.873634 4.539250 6 7 8 9 10 6 O 0.000000 7 O 4.378293 0.000000 8 C 4.979440 3.739798 0.000000 9 C 4.213973 4.205419 1.430346 0.000000 10 C 5.349144 4.224927 1.429296 2.485806 0.000000 11 H 5.677812 3.614229 1.097419 2.190631 2.189304 12 C 3.738479 4.975661 2.465667 1.429160 2.857964 13 H 4.464798 4.447512 2.199462 1.096164 3.477303 14 C 4.970683 4.989490 2.465495 2.858191 1.429777 15 C 4.206113 5.357493 2.860480 2.486872 2.486785 16 H 3.611414 5.663973 3.458555 2.187729 3.954534 17 H 5.661139 5.685981 3.458669 3.954654 2.189101 18 H 4.450335 6.258220 3.955005 3.477160 3.478614 19 F 6.465463 4.570923 2.412248 3.715165 1.350000 11 12 13 14 15 11 H 0.000000 12 C 3.459495 0.000000 13 H 2.527668 2.196748 0.000000 14 C 3.459197 2.464083 3.952640 0.000000 15 C 3.956979 1.429775 3.477047 1.429326 0.000000 16 H 4.364185 1.097337 2.521263 3.458465 2.190297 17 H 4.364299 3.457844 5.048234 1.097184 2.188890 18 H 5.050550 2.197519 4.378455 2.199474 1.096181 19 F 2.661773 4.206080 4.601901 2.412242 3.715207 16 17 18 19 16 H 0.000000 17 H 4.364648 0.000000 18 H 2.525257 2.527029 0.000000 19 F 5.301606 2.660809 4.602066 0.000000 Stoichiometry C9H5CrFO3 Framework group C1[X(C9H5CrFO3)] Deg. of freedom 51 Full point group C1 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 24 0 0.316770 0.042065 0.000096 2 6 0 0.887405 -1.173013 -1.324294 3 6 0 2.021380 0.847238 -0.022475 4 6 0 0.909958 -1.149915 1.334101 5 8 0 1.230669 -1.945236 -2.180655 6 8 0 3.095814 1.388578 -0.029423 7 8 0 1.265372 -1.904398 2.201101 8 6 0 -1.595922 0.301945 1.236147 9 6 0 -0.917100 1.560917 1.245091 10 6 0 -1.974574 -0.315359 0.003895 11 1 0 -1.898244 -0.156840 2.186118 12 6 0 -0.560346 2.168169 0.001519 13 1 0 -0.716060 2.077333 2.190858 14 6 0 -1.604951 0.306578 -1.229327 15 6 0 -0.927916 1.565324 -1.241753 16 1 0 -0.059728 3.144657 0.002979 17 1 0 -1.909909 -0.152251 -2.178163 18 1 0 -0.733544 2.084254 -2.187556 19 9 0 -2.716383 -1.443286 0.004206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7709473 0.5968411 0.5465559 Standard basis: LANL2MB (5D, 7F) There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 263 primitive gaussians, 84 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 955.9887486795 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6336 LenC2= 611 LenP2D= 4597. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 1.67D+02 ExpMxC= 1.67D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 8312576. SCF Done: E(RB+HF-LYP) = -748.981838533 A.U. after 17 cycles Convg = 0.6534D-08 -V/T = 2.0764 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.47918 -19.00894 -19.00625 -19.00601 -10.13227 Alpha occ. eigenvalues -- -10.06682 -10.06652 -10.06631 -10.06540 -10.06326 Alpha occ. eigenvalues -- -10.06306 -10.06286 -10.06257 -2.76814 -1.73644 Alpha occ. eigenvalues -- -1.72031 -1.71948 -1.17415 -1.05052 -1.04856 Alpha occ. eigenvalues -- -1.04816 -0.86544 -0.75805 -0.74968 -0.61732 Alpha occ. eigenvalues -- -0.59795 -0.52381 -0.49511 -0.46908 -0.46415 Alpha occ. eigenvalues -- -0.46358 -0.46104 -0.43800 -0.43625 -0.40916 Alpha occ. eigenvalues -- -0.36782 -0.36483 -0.36288 -0.35732 -0.35568 Alpha occ. eigenvalues -- -0.35229 -0.34524 -0.34252 -0.33389 -0.31431 Alpha occ. eigenvalues -- -0.31073 -0.31044 -0.27066 -0.26788 -0.22933 Alpha occ. eigenvalues -- -0.14542 -0.13368 -0.12954 Alpha virt. eigenvalues -- 0.03022 0.03284 0.04208 0.04378 0.05254 Alpha virt. eigenvalues -- 0.09561 0.10485 0.10558 0.11687 0.11726 Alpha virt. eigenvalues -- 0.14945 0.16199 0.16816 0.17541 0.25573 Alpha virt. eigenvalues -- 0.27389 0.35885 0.36224 0.37257 0.38493 Alpha virt. eigenvalues -- 0.38548 0.49693 0.51532 0.52306 0.52354 Alpha virt. eigenvalues -- 0.61426 0.64639 0.64796 0.65557 0.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.323144 0.294469 0.292772 0.294672 -0.009032 -0.009039 2 C 0.294469 5.049709 -0.001779 -0.001864 0.495353 -0.000256 3 C 0.292772 -0.001779 5.048187 -0.001745 -0.000263 0.495440 4 C 0.294672 -0.001864 -0.001745 5.049486 -0.000265 -0.000264 5 O -0.009032 0.495353 -0.000263 -0.000265 7.625923 0.000001 6 O -0.009039 -0.000256 0.495440 -0.000264 0.000001 7.624197 7 O -0.009060 -0.000262 -0.000262 0.495421 0.000001 0.000001 8 C 0.030035 -0.000458 -0.000459 0.000336 0.000000 0.000000 9 C 0.019680 -0.000169 -0.001178 -0.001146 0.000000 -0.000016 10 C 0.003831 -0.001149 -0.000154 -0.001153 -0.000014 0.000000 11 H -0.005096 -0.000001 0.000002 -0.001225 0.000000 0.000000 12 C 0.026235 -0.000439 0.000222 -0.000445 0.000000 -0.000154 13 H -0.005101 0.000003 -0.000191 -0.000210 0.000000 0.000002 14 C 0.029732 0.000313 -0.000469 -0.000438 -0.000152 0.000000 15 C 0.019509 -0.001135 -0.001167 -0.000166 -0.000014 -0.000016 16 H -0.005971 0.000002 -0.001121 0.000001 0.000000 0.000008 17 H -0.005110 -0.001216 0.000002 0.000000 0.000014 0.000000 18 H -0.004934 -0.000193 -0.000197 0.000003 0.000002 0.000002 19 F 0.004053 -0.000041 0.000000 -0.000036 0.000000 0.000000 7 8 9 10 11 12 1 Cr -0.009060 0.030035 0.019680 0.003831 -0.005096 0.026235 2 C -0.000262 -0.000458 -0.000169 -0.001149 -0.000001 -0.000439 3 C -0.000262 -0.000459 -0.001178 -0.000154 0.000002 0.000222 4 C 0.495421 0.000336 -0.001146 -0.001153 -0.001225 -0.000445 5 O 0.000001 0.000000 0.000000 -0.000014 0.000000 0.000000 6 O 0.000001 0.000000 -0.000016 0.000000 0.000000 -0.000154 7 O 7.626034 -0.000156 -0.000016 -0.000012 0.000014 0.000000 8 C -0.000156 4.872122 0.474813 0.455487 0.388384 -0.030397 9 C -0.000016 0.474813 4.840160 -0.025162 -0.020717 0.477029 10 C -0.000012 0.455487 -0.025162 4.860413 -0.022390 -0.008137 11 H 0.000014 0.388384 -0.020717 -0.022390 0.547208 0.001263 12 C 0.000000 -0.030397 0.477029 -0.008137 0.001263 4.832412 13 H 0.000002 -0.021372 0.391489 0.001114 -0.003152 -0.021553 14 C 0.000000 -0.036493 -0.006874 0.454910 0.001197 -0.030482 15 C 0.000000 -0.006819 -0.028474 -0.025081 0.000014 0.476233 16 H 0.000000 0.001309 -0.022255 0.000029 -0.000022 0.391071 17 H 0.000000 0.001197 0.000015 -0.022420 -0.000028 0.001273 18 H 0.000000 -0.000028 0.001193 0.001112 0.000002 -0.021543 19 F 0.000000 -0.016793 0.000157 0.248005 -0.000463 0.000001 13 14 15 16 17 18 1 Cr -0.005101 0.029732 0.019509 -0.005971 -0.005110 -0.004934 2 C 0.000003 0.000313 -0.001135 0.000002 -0.001216 -0.000193 3 C -0.000191 -0.000469 -0.001167 -0.001121 0.000002 -0.000197 4 C -0.000210 -0.000438 -0.000166 0.000001 0.000000 0.000003 5 O 0.000000 -0.000152 -0.000014 0.000000 0.000014 0.000002 6 O 0.000002 0.000000 -0.000016 0.000008 0.000000 0.000002 7 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.021372 -0.036493 -0.006819 0.001309 0.001197 -0.000028 9 C 0.391489 -0.006874 -0.028474 -0.022255 0.000015 0.001193 10 C 0.001114 0.454910 -0.025081 0.000029 -0.022420 0.001112 11 H -0.003152 0.001197 0.000014 -0.000022 -0.000028 0.000002 12 C -0.021553 -0.030482 0.476233 0.391071 0.001273 -0.021543 13 H 0.547826 -0.000027 0.001194 -0.003033 0.000002 -0.000025 14 C -0.000027 4.871374 0.475970 0.001308 0.388424 -0.021355 15 C 0.001194 0.475970 4.838961 -0.022131 -0.020808 0.391448 16 H -0.003033 0.001308 -0.022131 0.552837 -0.000022 -0.003001 17 H 0.000002 0.388424 -0.020808 -0.000022 0.547258 -0.003167 18 H -0.000025 -0.021355 0.391448 -0.003001 -0.003167 0.547509 19 F -0.000002 -0.016799 0.000157 0.000000 -0.000463 -0.000002 19 1 Cr 0.004053 2 C -0.000041 3 C 0.000000 4 C -0.000036 5 O 0.000000 6 O 0.000000 7 O 0.000000 8 C -0.016793 9 C 0.000157 10 C 0.248005 11 H -0.000463 12 C 0.000001 13 H -0.000002 14 C -0.016799 15 C 0.000157 16 H 0.000000 17 H -0.000463 18 H -0.000002 19 F 8.813170 Mulliken atomic charges: 1 1 Cr -0.284790 2 C 0.169111 3 C 0.172360 4 C 0.169039 5 O -0.111553 6 O -0.109906 7 O -0.111706 8 C -0.110710 9 C -0.098528 10 C 0.080771 11 H 0.115008 12 C -0.092590 13 H 0.113034 14 C -0.110139 15 C -0.097674 16 H 0.110993 17 H 0.115051 18 H 0.113174 19 F -0.030945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cr -0.284790 2 C 0.169111 3 C 0.172360 4 C 0.169039 5 O -0.111553 6 O -0.109906 7 O -0.111706 8 C 0.004298 9 C 0.014506 10 C 0.080771 11 H 0.000000 12 C 0.018403 13 H 0.000000 14 C 0.004912 15 C 0.015500 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 F -0.030945 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2413.4975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6979 Y= 2.5231 Z= -0.0087 Tot= 4.4767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6659 YY= -82.6674 ZZ= -82.3150 XY= -1.1493 XZ= -0.0014 YZ= -0.0137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4498 YY= 0.5487 ZZ= 0.9011 XY= -1.1493 XZ= -0.0014 YZ= -0.0137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5516 YYY= -3.7368 ZZZ= -0.1242 XYY= -4.3774 XXY= -14.5768 XXZ= -0.0779 XZZ= -14.2528 YZZ= 5.5904 YYZ= 0.0980 XYZ= 0.1309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1211.9446 YYYY= -865.1124 ZZZZ= -749.1739 XXXY= 9.2578 XXXZ= 0.2361 YYYX= 33.6792 YYYZ= -0.5977 ZZZX= -0.5337 ZZZY= 0.0987 XXYY= -366.8263 XXZZ= -314.6930 YYZZ= -282.9757 XXYZ= 0.3247 YYXZ= 0.1991 ZZXY= 21.9463 N-N= 9.559887486795D+02 E-N=-3.654838549235D+03 KE= 6.958268041889D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6336 LenC2= 611 LenP2D= 4597. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.002351512 -0.000711601 0.001449257 2 6 -0.000565593 0.001194579 -0.001225230 3 6 -0.000229076 0.000456363 -0.000347998 4 6 -0.000458524 -0.001252581 0.000548165 5 8 0.000077365 -0.000323650 0.000371047 6 8 -0.000013751 -0.000281434 0.000096194 7 8 0.000044976 0.000672728 -0.000083009 8 6 0.007516053 0.006481830 -0.011219255 9 6 -0.000512502 -0.002296788 0.001934816 10 6 0.000860516 -0.001743649 -0.001996780 11 1 -0.001181895 -0.000264379 0.000626847 12 6 -0.000204293 -0.000231452 -0.000878003 13 1 -0.000376012 0.000521864 0.000175241 14 6 0.007765628 -0.011184925 0.006515429 15 6 -0.000227899 0.002858342 -0.002417600 16 1 -0.000093397 -0.000170309 0.000097392 17 1 -0.001425564 0.000446202 -0.000161153 18 1 -0.000384324 0.000177874 0.000641137 19 9 -0.012943218 0.005650988 0.005873503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012943218 RMS 0.003598293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015293547 RMS 0.001801026 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01840 0.02242 0.02383 0.02569 0.02583 Eigenvalues --- 0.02657 0.02855 0.02888 0.03184 0.03374 Eigenvalues --- 0.03583 0.03724 0.03956 0.04142 0.04426 Eigenvalues --- 0.04552 0.05707 0.05907 0.08506 0.08916 Eigenvalues --- 0.09476 0.16688 0.16832 0.16838 0.18751 Eigenvalues --- 0.18904 0.18965 0.18986 0.19017 0.20841 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31205 0.31262 0.33742 0.33969 Eigenvalues --- 0.33978 0.33995 0.34108 0.34110 0.36165 Eigenvalues --- 0.36200 0.36973 0.55021 1.03268 1.03270 Eigenvalues --- 1.033211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22764290D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00548137 RMS(Int)= 0.00004412 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56355 -0.00085 0.00000 -0.00448 -0.00448 3.55907 R2 3.56278 -0.00024 0.00000 -0.00127 -0.00127 3.56150 R3 3.56165 -0.00058 0.00000 -0.00303 -0.00303 3.55862 R4 4.33145 0.00144 0.00000 0.00662 0.00657 4.33802 R5 4.38293 0.00040 0.00000 0.00479 0.00477 4.38770 R6 4.38238 0.00206 0.00000 0.02025 0.02032 4.40270 R7 4.34623 0.00060 0.00000 0.00747 0.00747 4.35369 R8 4.33998 0.00125 0.00000 0.00352 0.00345 4.34343 R9 4.39610 -0.00020 0.00000 -0.00401 -0.00401 4.39209 R10 2.27358 0.00037 0.00000 0.00036 0.00036 2.27394 R11 2.27357 -0.00001 0.00000 -0.00001 -0.00001 2.27356 R12 2.27338 0.00067 0.00000 0.00065 0.00065 2.27403 R13 2.70296 -0.00135 0.00000 -0.00258 -0.00257 2.70040 R14 2.70098 0.00857 0.00000 0.02572 0.02575 2.72673 R15 2.07382 0.00004 0.00000 0.00012 0.00012 2.07394 R16 2.70072 -0.00076 0.00000 -0.00207 -0.00206 2.69866 R17 2.07145 -0.00009 0.00000 -0.00027 -0.00027 2.07118 R18 2.70189 0.00860 0.00000 0.02580 0.02583 2.72772 R19 2.55113 0.01529 0.00000 0.02773 0.02773 2.57886 R20 2.70188 -0.00063 0.00000 -0.00184 -0.00183 2.70005 R21 2.07367 -0.00005 0.00000 -0.00013 -0.00013 2.07353 R22 2.70103 -0.00127 0.00000 -0.00242 -0.00240 2.69863 R23 2.07338 0.00028 0.00000 0.00083 0.00083 2.07421 R24 2.07148 -0.00007 0.00000 -0.00020 -0.00020 2.07128 A1 1.56397 0.00029 0.00000 0.00228 0.00226 1.56624 A2 1.56514 -0.00029 0.00000 -0.00476 -0.00476 1.56038 A3 2.35224 0.00092 0.00000 0.00030 0.00028 2.35252 A4 2.85757 0.00009 0.00000 0.00002 0.00000 2.85757 A5 1.77300 -0.00083 0.00000 -0.00203 -0.00201 1.77099 A6 2.36241 0.00025 0.00000 0.00369 0.00368 2.36609 A7 1.52223 -0.00088 0.00000 -0.00282 -0.00281 1.51942 A8 1.78125 0.00028 0.00000 0.00277 0.00278 1.78403 A9 1.56480 0.00026 0.00000 0.00114 0.00114 1.56594 A10 2.36387 -0.00131 0.00000 -0.00320 -0.00321 2.36066 A11 1.78007 -0.00035 0.00000 0.00031 0.00032 1.78039 A12 2.85487 0.00089 0.00000 0.00141 0.00139 2.85626 A13 1.52080 -0.00007 0.00000 0.00208 0.00209 1.52289 A14 2.34753 -0.00124 0.00000 -0.00214 -0.00214 2.34539 A15 1.76983 -0.00033 0.00000 0.00029 0.00030 1.77013 A16 1.52343 -0.00090 0.00000 -0.00317 -0.00316 1.52028 A17 1.77385 0.00018 0.00000 0.00179 0.00178 1.77563 A18 1.78476 -0.00087 0.00000 -0.00225 -0.00223 1.78253 A19 2.35213 0.00007 0.00000 0.00158 0.00158 2.35371 A20 2.36755 0.00088 0.00000 0.00046 0.00045 2.36800 A21 2.85905 0.00002 0.00000 0.00008 0.00007 2.85912 A22 1.13362 -0.00010 0.00000 -0.00084 -0.00084 1.13278 A23 1.13445 0.00275 0.00000 0.00854 0.00853 1.14298 A24 1.33579 0.00091 0.00000 0.00315 0.00314 1.33893 A25 1.13119 0.00101 0.00000 0.00032 0.00030 1.13149 A26 1.33541 0.00098 0.00000 0.00294 0.00294 1.33835 A27 1.12975 -0.00017 0.00000 -0.00068 -0.00068 1.12907 A28 1.33426 0.00096 0.00000 -0.00069 -0.00073 1.33354 A29 1.12978 0.00104 0.00000 0.00121 0.00118 1.13096 A30 1.13156 0.00005 0.00000 0.00016 0.00017 1.13172 A31 2.27745 0.00064 0.00000 0.00435 0.00432 2.28177 A32 2.10745 -0.00090 0.00000 -0.00413 -0.00417 2.10328 A33 2.08667 0.00136 0.00000 0.00927 0.00923 2.09591 A34 2.08606 -0.00049 0.00000 -0.00600 -0.00598 2.08008 A35 2.31052 0.00022 0.00000 -0.00124 -0.00124 2.30928 A36 2.07947 0.00188 0.00000 0.00621 0.00620 2.08567 A37 2.10262 -0.00195 0.00000 -0.00696 -0.00696 2.09565 A38 2.09994 0.00008 0.00000 0.00086 0.00087 2.10081 A39 2.30729 0.00045 0.00000 -0.00096 -0.00098 2.30631 A40 2.07975 -0.00242 0.00000 -0.00568 -0.00572 2.07403 A41 2.10159 0.00126 0.00000 0.00323 0.00319 2.10478 A42 2.10097 0.00119 0.00000 0.00311 0.00306 2.10404 A43 2.27658 0.00034 0.00000 0.00095 0.00096 2.27754 A44 2.10983 0.00052 0.00000 0.00097 0.00095 2.11078 A45 2.08384 -0.00027 0.00000 0.00073 0.00073 2.08457 A46 2.08707 -0.00023 0.00000 -0.00137 -0.00136 2.08571 A47 2.27490 0.00064 0.00000 0.00545 0.00543 2.28032 A48 2.10950 -0.00114 0.00000 -0.00539 -0.00543 2.10407 A49 2.08535 -0.00043 0.00000 -0.00570 -0.00569 2.07966 A50 2.08566 0.00155 0.00000 0.01027 0.01023 2.09589 A51 2.31271 0.00008 0.00000 -0.00241 -0.00241 2.31030 A52 2.07777 0.00205 0.00000 0.00741 0.00741 2.08517 A53 2.10027 0.00007 0.00000 0.00076 0.00077 2.10104 A54 2.10411 -0.00211 0.00000 -0.00822 -0.00822 2.09589 A55 3.12173 -0.00038 0.00000 -0.00152 -0.00152 3.12022 A56 3.11614 -0.00030 0.00000 -0.00118 -0.00118 3.11497 A57 3.11789 -0.00003 0.00000 -0.00014 -0.00014 3.11776 A58 3.14249 -0.00052 0.00000 -0.00206 -0.00206 3.14043 A59 3.13396 0.00050 0.00000 0.00197 0.00197 3.13593 A60 3.14437 0.00017 0.00000 0.00066 0.00066 3.14503 D1 1.50526 -0.00112 0.00000 -0.01338 -0.01339 1.49187 D2 -1.52459 0.00068 0.00000 -0.00222 -0.00224 -1.52683 D3 -0.01051 0.00027 0.00000 -0.00348 -0.00348 -0.01399 D4 -2.50920 -0.00065 0.00000 -0.00881 -0.00883 -2.51803 D5 2.50788 0.00021 0.00000 -0.00635 -0.00636 2.50152 D6 3.14116 0.00000 0.00000 -0.00642 -0.00642 3.13474 D7 3.12048 -0.00008 0.00000 -0.01350 -0.01350 3.10698 D8 -0.81279 -0.00007 0.00000 -0.00020 -0.00020 -0.81299 D9 0.79549 0.00016 0.00000 0.00146 0.00145 0.79694 D10 2.50951 -0.00075 0.00000 -0.00181 -0.00179 2.50773 D11 -3.13952 0.00110 0.00000 0.00185 0.00185 -3.13767 D12 -2.50716 0.00017 0.00000 -0.00028 -0.00029 -2.50745 D13 0.79772 -0.00037 0.00000 -0.00373 -0.00372 0.79400 D14 3.10363 0.00004 0.00000 0.00238 0.00239 3.10602 D15 -0.81172 0.00030 0.00000 0.00218 0.00217 -0.80955 D16 -2.50871 -0.00045 0.00000 -0.00087 -0.00086 -2.50957 D17 3.14066 0.00005 0.00000 0.00031 0.00031 3.14097 D18 2.50802 0.00046 0.00000 0.00044 0.00044 2.50846 D19 -1.52361 -0.00024 0.00000 -0.00247 -0.00249 -1.52610 D20 -0.01324 0.00006 0.00000 0.00248 0.00248 -0.01075 D21 1.49944 0.00034 0.00000 0.00600 0.00601 1.50545 D22 2.50316 -0.00153 0.00000 -0.00295 -0.00295 2.50021 D23 3.13884 0.00004 0.00000 0.00185 0.00185 3.14069 D24 -2.50958 0.00166 0.00000 0.00716 0.00716 -2.50242 D25 -0.00561 -0.00031 0.00000 0.00210 0.00211 -0.00351 D26 1.50781 -0.00065 0.00000 0.00274 0.00274 1.51056 D27 -1.51856 0.00111 0.00000 0.01188 0.01188 -1.50668 D28 -2.50487 -0.00033 0.00000 0.00534 0.00534 -2.49952 D29 -3.14070 0.00002 0.00000 0.00641 0.00641 -3.13429 D30 2.50912 0.00075 0.00000 0.00933 0.00934 2.51845 D31 -0.81252 -0.00012 0.00000 -0.00129 -0.00129 -0.81380 D32 0.79426 0.00016 0.00000 0.00173 0.00173 0.79599 D33 3.10312 -0.00011 0.00000 0.00908 0.00908 3.11219 D34 3.13921 -0.00109 0.00000 -0.00146 -0.00145 3.13775 D35 2.50465 -0.00011 0.00000 0.00185 0.00185 2.50650 D36 -2.50990 0.00077 0.00000 0.00203 0.00202 -2.50788 D37 -0.05352 -0.00026 0.00000 -0.00824 -0.00826 -0.06177 D38 3.03658 -0.00001 0.00000 -0.00571 -0.00573 3.03086 D39 -3.11159 0.00001 0.00000 0.00395 0.00397 -3.10761 D40 -0.02149 0.00026 0.00000 0.00648 0.00651 -0.01498 D41 0.05673 0.00042 0.00000 0.01829 0.01824 0.07496 D42 -3.04019 -0.00012 0.00000 0.00130 0.00127 -3.03891 D43 3.11483 0.00025 0.00000 0.00684 0.00684 3.12166 D44 0.01791 -0.00030 0.00000 -0.01015 -0.01013 0.00779 D45 0.05140 -0.00006 0.00000 -0.00442 -0.00440 0.04700 D46 3.11764 0.00013 0.00000 0.00065 0.00067 3.11831 D47 -3.03878 -0.00024 0.00000 -0.00671 -0.00671 -3.04549 D48 0.02746 -0.00006 0.00000 -0.00164 -0.00164 0.02582 D49 -0.05792 -0.00037 0.00000 -0.01614 -0.01609 -0.07401 D50 -3.12066 -0.00017 0.00000 -0.00446 -0.00447 -3.12513 D51 3.03901 0.00018 0.00000 0.00085 0.00087 3.03988 D52 -0.02373 0.00038 0.00000 0.01253 0.01249 -0.01124 D53 -0.05245 0.00010 0.00000 0.00644 0.00644 -0.04601 D54 3.04064 0.00021 0.00000 0.00513 0.00513 3.04576 D55 -3.11855 -0.00009 0.00000 0.00127 0.00128 -3.11727 D56 -0.02546 0.00002 0.00000 -0.00004 -0.00004 -0.02550 D57 0.05572 0.00016 0.00000 0.00406 0.00408 0.05980 D58 -3.03725 -0.00001 0.00000 0.00511 0.00513 -3.03212 D59 3.11845 -0.00013 0.00000 -0.00834 -0.00838 3.11007 D60 0.02547 -0.00030 0.00000 -0.00729 -0.00732 0.01815 Item Value Threshold Converged? Maximum Force 0.015294 0.002500 NO RMS Force 0.001801 0.001667 NO Maximum Displacement 0.036085 0.010000 NO RMS Displacement 0.005480 0.006667 YES Predicted change in Energy=-6.171080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.003039 -0.001091 0.000066 2 6 0 -0.001028 0.003930 1.883435 3 6 0 1.887663 -0.000071 0.012725 4 6 0 0.011067 1.881975 0.014676 5 8 0 -0.020831 -0.012017 3.086484 6 8 0 3.090503 -0.017939 -0.005893 7 8 0 -0.001711 3.085196 0.001363 8 6 0 -1.616639 0.134322 -1.621045 9 6 0 -0.464842 -0.454106 -2.228600 10 6 0 -2.229225 -0.477591 -0.466781 11 1 0 -2.096968 1.006600 -2.082434 12 6 0 0.125266 -1.613980 -1.640509 13 1 0 -0.067388 -0.043989 -3.164068 14 6 0 -1.604499 -1.639542 0.118988 15 6 0 -0.452730 -2.227541 -0.486841 16 1 0 0.996322 -2.077943 -2.120085 17 1 0 -2.074395 -2.118585 0.987603 18 1 0 -0.045816 -3.167355 -0.096261 19 9 0 -3.396213 0.013464 0.042478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.883380 0.000000 3 C 1.884666 2.658331 0.000000 4 C 1.883139 2.649426 2.657765 0.000000 5 O 3.086530 1.203318 3.618078 3.608909 0.000000 6 O 3.087515 3.623203 1.203117 3.618428 4.386710 7 O 3.086290 3.610595 3.617835 1.203363 4.371620 8 C 2.295582 3.861163 3.868772 2.894702 4.972811 9 C 2.321872 4.163382 3.280847 3.273538 5.351888 10 C 2.329807 3.274177 4.172136 3.289112 4.209449 11 H 3.124464 4.596349 4.613064 3.099671 5.662653 12 C 2.303875 3.879660 2.905844 3.869674 4.993205 13 H 3.165209 5.048166 3.730437 3.717513 6.250807 14 C 2.298445 2.895754 3.859321 3.875825 3.736694 15 C 2.324196 3.286595 3.269347 4.165903 4.226552 16 H 3.129691 4.621371 3.108202 4.605310 5.693067 17 H 3.126459 3.099425 4.597434 4.615216 3.613870 18 H 3.168106 3.738750 3.712400 5.050869 4.481814 19 F 3.399548 3.862187 5.283977 3.886085 4.545308 6 7 8 9 10 6 O 0.000000 7 O 4.380786 0.000000 8 C 4.978864 3.734683 0.000000 9 C 4.215583 4.208787 1.428988 0.000000 10 C 5.359403 4.227816 1.442922 2.493512 0.000000 11 H 5.680806 3.612876 1.097480 2.195191 2.197873 12 C 3.743254 4.979370 2.468030 1.428070 2.865771 13 H 4.466209 4.451524 2.193831 1.096023 3.483806 14 C 4.968726 4.990583 2.484846 2.866225 1.443447 15 C 4.203350 5.354151 2.866968 2.485748 2.493725 16 H 3.619257 5.670504 3.459873 2.187148 3.962157 17 H 5.663561 5.687532 3.477094 3.962968 2.198197 18 H 4.445615 6.253469 3.961505 3.476229 3.484163 19 F 6.486972 4.578195 2.439016 3.737560 1.364676 11 12 13 14 15 11 H 0.000000 12 C 3.464255 0.000000 13 H 2.528412 2.196183 0.000000 14 C 3.477190 2.467503 3.960676 0.000000 15 C 3.963471 1.428806 3.476195 1.428056 0.000000 16 H 4.368554 1.097266 2.521576 3.459756 2.188520 17 H 4.380915 3.464118 5.056521 1.097624 2.194460 18 H 5.057075 2.197031 4.378050 2.193180 1.096075 19 F 2.681344 4.228692 4.622371 2.438959 3.737161 16 17 18 19 16 H 0.000000 17 H 4.369060 0.000000 18 H 2.523635 2.527808 0.000000 19 F 5.324004 2.680689 4.621906 0.000000 Stoichiometry C9H5CrFO3 Framework group C1[X(C9H5CrFO3)] Deg. of freedom 51 Full point group C1 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 24 0 0.319774 0.042252 -0.000421 2 6 0 0.879482 -1.182074 -1.317566 3 6 0 2.029792 0.834293 -0.022274 4 6 0 0.901434 -1.155044 1.331631 5 8 0 1.215639 -1.959338 -2.172454 6 8 0 3.107621 1.368804 -0.030701 7 8 0 1.250132 -1.913026 2.198785 8 6 0 -1.588974 0.317916 1.244725 9 6 0 -0.905765 1.572998 1.242946 10 6 0 -1.984359 -0.302652 0.003520 11 1 0 -1.897355 -0.139280 2.193585 12 6 0 -0.547275 2.176747 -0.000581 13 1 0 -0.700927 2.088140 2.188428 14 6 0 -1.595855 0.318625 -1.240111 15 6 0 -0.912027 1.572306 -1.242794 16 1 0 -0.042331 3.150925 -0.001340 17 1 0 -1.907076 -0.140413 -2.187319 18 1 0 -0.711669 2.086875 -2.189609 19 9 0 -2.740120 -1.438946 0.004927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7693158 0.5960093 0.5445564 Standard basis: LANL2MB (5D, 7F) There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 263 primitive gaussians, 84 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.5737607414 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6336 LenC2= 611 LenP2D= 4594. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 1.67D+02 ExpMxC= 1.67D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 8312576. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -748.982433173 A.U. after 14 cycles Convg = 0.6597D-08 -V/T = 2.0765 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6336 LenC2= 611 LenP2D= 4594. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000563655 -0.000364849 0.000654506 2 6 -0.000147645 0.000513293 -0.000158480 3 6 -0.000131507 0.000133234 -0.000337215 4 6 -0.000094782 -0.000041888 0.000095316 5 8 -0.000023531 -0.000116902 0.000093280 6 8 0.000075316 -0.000144220 0.000107055 7 8 -0.000041787 0.000020691 0.000039981 8 6 0.000158137 0.000520793 -0.000062176 9 6 -0.000439566 -0.000888941 0.000539528 10 6 0.000267321 -0.000030488 -0.000119614 11 1 -0.000538613 -0.000169658 0.000181821 12 6 0.000018510 -0.000007740 -0.000360811 13 1 0.000082390 0.000273815 -0.000039023 14 6 0.000256682 0.000011326 0.000783859 15 6 -0.000397969 0.000720326 -0.000902069 16 1 -0.000057341 -0.000101328 0.000003144 17 1 -0.000545482 0.000154621 -0.000275181 18 1 0.000100242 0.000005311 0.000283096 19 9 0.000895969 -0.000487395 -0.000527019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902069 RMS 0.000366117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001138172 RMS 0.000170024 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.64D-01 RLast= 7.76D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01842 0.02244 0.02379 0.02504 0.02563 Eigenvalues --- 0.02653 0.02853 0.02893 0.03181 0.03352 Eigenvalues --- 0.03587 0.03723 0.03959 0.04140 0.04426 Eigenvalues --- 0.04557 0.05710 0.05904 0.08489 0.08901 Eigenvalues --- 0.09468 0.16631 0.16803 0.16819 0.18742 Eigenvalues --- 0.18855 0.18953 0.18985 0.19015 0.20519 Eigenvalues --- 0.24935 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25004 0.31094 0.31310 0.33969 0.33978 Eigenvalues --- 0.33994 0.34081 0.34109 0.34329 0.36181 Eigenvalues --- 0.36982 0.37172 0.57812 1.03262 1.03271 Eigenvalues --- 1.033191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76090558D-05. Quartic linear search produced a step of -0.01988. Iteration 1 RMS(Cart)= 0.00152008 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55907 -0.00006 0.00009 -0.00051 -0.00042 3.55865 R2 3.56150 -0.00006 0.00003 -0.00035 -0.00032 3.56118 R3 3.55862 -0.00002 0.00006 -0.00023 -0.00017 3.55845 R4 4.33802 0.00017 -0.00013 0.00119 0.00106 4.33908 R5 4.38770 0.00000 -0.00009 0.00231 0.00222 4.38992 R6 4.40270 -0.00021 -0.00040 -0.00075 -0.00116 4.40154 R7 4.35369 0.00016 -0.00015 0.00306 0.00291 4.35660 R8 4.34343 0.00004 -0.00007 -0.00111 -0.00118 4.34225 R9 4.39209 -0.00021 0.00008 -0.00096 -0.00088 4.39122 R10 2.27394 0.00010 -0.00001 0.00011 0.00010 2.27404 R11 2.27356 0.00008 0.00000 0.00007 0.00007 2.27363 R12 2.27403 0.00002 -0.00001 0.00005 0.00003 2.27406 R13 2.70040 -0.00002 0.00005 -0.00054 -0.00048 2.69991 R14 2.72673 -0.00049 -0.00051 -0.00054 -0.00105 2.72568 R15 2.07394 0.00002 0.00000 0.00008 0.00007 2.07401 R16 2.69866 -0.00036 0.00004 -0.00058 -0.00054 2.69812 R17 2.07118 0.00017 0.00001 0.00047 0.00047 2.07165 R18 2.72772 -0.00046 -0.00051 -0.00040 -0.00091 2.72681 R19 2.57886 -0.00114 -0.00055 -0.00088 -0.00144 2.57743 R20 2.70005 -0.00025 0.00004 -0.00038 -0.00035 2.69971 R21 2.07353 0.00000 0.00000 -0.00002 -0.00001 2.07352 R22 2.69863 0.00000 0.00005 -0.00045 -0.00040 2.69823 R23 2.07421 -0.00005 -0.00002 -0.00012 -0.00013 2.07408 R24 2.07128 0.00013 0.00000 0.00038 0.00038 2.07166 A1 1.56624 0.00006 -0.00005 0.00135 0.00130 1.56754 A2 1.56038 -0.00010 0.00009 -0.00186 -0.00177 1.55861 A3 2.35252 -0.00007 -0.00001 -0.00098 -0.00098 2.35153 A4 2.85757 -0.00008 0.00000 -0.00034 -0.00034 2.85723 A5 1.77099 0.00009 0.00004 -0.00018 -0.00014 1.77085 A6 2.36609 0.00010 -0.00007 0.00166 0.00159 2.36768 A7 1.51942 0.00004 0.00006 -0.00015 -0.00009 1.51933 A8 1.78403 0.00015 -0.00006 0.00141 0.00135 1.78539 A9 1.56594 0.00007 -0.00002 0.00085 0.00083 1.56677 A10 2.36066 0.00001 0.00006 -0.00049 -0.00043 2.36023 A11 1.78039 0.00003 -0.00001 0.00010 0.00009 1.78048 A12 2.85626 -0.00018 -0.00003 -0.00094 -0.00097 2.85529 A13 1.52289 0.00000 -0.00004 0.00024 0.00020 1.52309 A14 2.34539 0.00002 0.00004 -0.00015 -0.00010 2.34529 A15 1.77013 0.00002 -0.00001 0.00003 0.00003 1.77016 A16 1.52028 0.00003 0.00006 -0.00032 -0.00025 1.52002 A17 1.77563 0.00010 -0.00004 0.00064 0.00061 1.77624 A18 1.78253 0.00006 0.00004 -0.00026 -0.00022 1.78231 A19 2.35371 0.00000 -0.00003 0.00040 0.00037 2.35408 A20 2.36800 -0.00009 -0.00001 -0.00077 -0.00078 2.36722 A21 2.85912 -0.00012 0.00000 -0.00050 -0.00050 2.85862 A22 1.13278 -0.00006 0.00002 -0.00054 -0.00052 1.13226 A23 1.14298 -0.00009 -0.00017 0.00057 0.00040 1.14338 A24 1.33893 -0.00015 -0.00006 -0.00020 -0.00026 1.33867 A25 1.13149 -0.00020 -0.00001 -0.00108 -0.00108 1.13041 A26 1.33835 -0.00012 -0.00006 -0.00013 -0.00018 1.33817 A27 1.12907 -0.00020 0.00001 -0.00068 -0.00067 1.12840 A28 1.33354 -0.00018 0.00001 -0.00119 -0.00118 1.33236 A29 1.13096 -0.00018 -0.00002 -0.00070 -0.00073 1.13024 A30 1.13172 0.00000 0.00000 -0.00001 -0.00002 1.13171 A31 2.28177 0.00012 -0.00009 0.00273 0.00264 2.28441 A32 2.10328 -0.00030 0.00008 -0.00166 -0.00157 2.10171 A33 2.09591 0.00019 -0.00018 0.00389 0.00370 2.09960 A34 2.08008 0.00009 0.00012 -0.00260 -0.00248 2.07760 A35 2.30928 -0.00009 0.00002 -0.00128 -0.00126 2.30802 A36 2.08567 0.00022 -0.00012 0.00094 0.00082 2.08649 A37 2.09565 -0.00009 0.00014 -0.00132 -0.00119 2.09447 A38 2.10081 -0.00013 -0.00002 0.00046 0.00044 2.10125 A39 2.30631 0.00001 0.00002 0.00116 0.00118 2.30749 A40 2.07403 0.00043 0.00011 0.00211 0.00222 2.07625 A41 2.10478 -0.00021 -0.00006 -0.00114 -0.00121 2.10357 A42 2.10404 -0.00022 -0.00006 -0.00097 -0.00103 2.10301 A43 2.27754 0.00000 -0.00002 0.00069 0.00067 2.27821 A44 2.11078 -0.00023 -0.00002 -0.00073 -0.00075 2.11003 A45 2.08457 0.00011 -0.00001 0.00085 0.00083 2.08541 A46 2.08571 0.00012 0.00003 -0.00009 -0.00007 2.08564 A47 2.28032 0.00011 -0.00011 0.00327 0.00316 2.28348 A48 2.10407 -0.00037 0.00011 -0.00207 -0.00197 2.10211 A49 2.07966 0.00011 0.00011 -0.00240 -0.00228 2.07738 A50 2.09589 0.00024 -0.00020 0.00403 0.00382 2.09971 A51 2.31030 -0.00014 0.00005 -0.00185 -0.00180 2.30850 A52 2.08517 0.00025 -0.00015 0.00127 0.00112 2.08629 A53 2.10104 -0.00011 -0.00002 0.00032 0.00031 2.10135 A54 2.09589 -0.00013 0.00016 -0.00154 -0.00138 2.09451 A55 3.12022 -0.00022 0.00003 -0.00094 -0.00091 3.11931 A56 3.11497 -0.00005 0.00002 -0.00025 -0.00023 3.11474 A57 3.11776 0.00000 0.00000 -0.00001 -0.00001 3.11775 A58 3.14043 -0.00012 0.00004 -0.00055 -0.00051 3.13992 A59 3.13593 0.00033 -0.00004 0.00137 0.00133 3.13726 A60 3.14503 -0.00010 -0.00001 -0.00038 -0.00039 3.14464 D1 1.49187 -0.00016 0.00027 -0.00672 -0.00646 1.48542 D2 -1.52683 -0.00019 0.00004 -0.00482 -0.00478 -1.53161 D3 -0.01399 -0.00006 0.00007 -0.00388 -0.00381 -0.01780 D4 -2.51803 -0.00008 0.00018 -0.00506 -0.00489 -2.52292 D5 2.50152 -0.00014 0.00013 -0.00503 -0.00490 2.49662 D6 3.13474 -0.00008 0.00013 -0.00476 -0.00463 3.13010 D7 3.10698 -0.00021 0.00027 -0.00734 -0.00707 3.09991 D8 -0.81299 -0.00005 0.00000 -0.00114 -0.00113 -0.81412 D9 0.79694 0.00006 -0.00003 -0.00009 -0.00012 0.79682 D10 2.50773 0.00005 0.00004 -0.00082 -0.00078 2.50694 D11 -3.13767 -0.00005 -0.00004 -0.00097 -0.00100 -3.13868 D12 -2.50745 -0.00003 0.00001 -0.00102 -0.00102 -2.50847 D13 0.79400 -0.00006 0.00007 -0.00145 -0.00138 0.79262 D14 3.10602 0.00005 -0.00005 0.00109 0.00104 3.10706 D15 -0.80955 0.00001 -0.00004 0.00059 0.00055 -0.80900 D16 -2.50957 -0.00004 0.00002 -0.00007 -0.00006 -2.50963 D17 3.14097 0.00003 -0.00001 0.00023 0.00022 3.14119 D18 2.50846 0.00005 -0.00001 0.00010 0.00009 2.50855 D19 -1.52610 -0.00006 0.00005 -0.00103 -0.00098 -1.52708 D20 -0.01075 0.00001 -0.00005 0.00097 0.00092 -0.00983 D21 1.50545 0.00011 -0.00012 0.00237 0.00225 1.50770 D22 2.50021 0.00007 0.00006 0.00050 0.00056 2.50077 D23 3.14069 0.00001 -0.00004 0.00076 0.00072 3.14141 D24 -2.50242 -0.00001 -0.00014 0.00136 0.00121 -2.50121 D25 -0.00351 0.00004 -0.00004 0.00278 0.00274 -0.00077 D26 1.51056 0.00017 -0.00005 0.00454 0.00448 1.51504 D27 -1.50668 0.00013 -0.00024 0.00551 0.00528 -1.50140 D28 -2.49952 0.00011 -0.00011 0.00432 0.00421 -2.49531 D29 -3.13429 0.00009 -0.00013 0.00458 0.00445 -3.12984 D30 2.51845 0.00014 -0.00019 0.00513 0.00494 2.52340 D31 -0.81380 -0.00004 0.00003 -0.00027 -0.00025 -0.81405 D32 0.79599 0.00006 -0.00003 0.00144 0.00140 0.79739 D33 3.11219 0.00011 -0.00018 0.00410 0.00392 3.11611 D34 3.13775 0.00006 0.00003 0.00092 0.00095 3.13870 D35 2.50650 0.00006 -0.00004 0.00144 0.00140 2.50790 D36 -2.50788 -0.00004 -0.00004 0.00067 0.00063 -2.50725 D37 -0.06177 -0.00004 0.00016 -0.00116 -0.00099 -0.06277 D38 3.03086 0.00000 0.00011 0.00068 0.00079 3.03165 D39 -3.10761 0.00015 -0.00008 0.00346 0.00339 -3.10422 D40 -0.01498 0.00019 -0.00013 0.00530 0.00517 -0.00981 D41 0.07496 0.00009 -0.00036 0.00279 0.00243 0.07739 D42 -3.03891 0.00018 -0.00003 0.00319 0.00316 -3.03575 D43 3.12166 -0.00010 -0.00014 -0.00143 -0.00156 3.12010 D44 0.00779 0.00000 0.00020 -0.00104 -0.00083 0.00695 D45 0.04700 0.00001 0.00009 -0.00067 -0.00058 0.04642 D46 3.11831 -0.00002 -0.00001 -0.00026 -0.00027 3.11804 D47 -3.04549 -0.00003 0.00013 -0.00246 -0.00232 -3.04781 D48 0.02582 -0.00006 0.00003 -0.00204 -0.00201 0.02381 D49 -0.07401 -0.00008 0.00032 -0.00253 -0.00221 -0.07622 D50 -3.12513 0.00014 0.00009 0.00283 0.00291 -3.12222 D51 3.03988 -0.00018 -0.00002 -0.00293 -0.00295 3.03694 D52 -0.01124 0.00004 -0.00025 0.00243 0.00218 -0.00906 D53 -0.04601 -0.00001 -0.00013 0.00091 0.00078 -0.04523 D54 3.04576 0.00002 -0.00010 0.00203 0.00192 3.04769 D55 -3.11727 0.00002 -0.00003 0.00045 0.00043 -3.11684 D56 -0.02550 0.00006 0.00000 0.00158 0.00158 -0.02392 D57 0.05980 0.00004 -0.00008 0.00066 0.00058 0.06038 D58 -3.03212 0.00001 -0.00010 -0.00051 -0.00061 -3.03273 D59 3.11007 -0.00020 0.00017 -0.00508 -0.00493 3.10515 D60 0.01815 -0.00023 0.00015 -0.00626 -0.00612 0.01204 Item Value Threshold Converged? Maximum Force 0.001138 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.006365 0.010000 YES RMS Displacement 0.001521 0.006667 YES Predicted change in Energy=-1.421069D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8834 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8847 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.8831 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2956 -DE/DX = 0.0002 ! ! R5 R(1,9) 2.3219 -DE/DX = 0.0 ! ! R6 R(1,10) 2.3298 -DE/DX = -0.0002 ! ! R7 R(1,12) 2.3039 -DE/DX = 0.0002 ! ! R8 R(1,14) 2.2984 -DE/DX = 0.0 ! ! R9 R(1,15) 2.3242 -DE/DX = -0.0002 ! ! R10 R(2,5) 1.2033 -DE/DX = 0.0001 ! ! R11 R(3,6) 1.2031 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.2034 -DE/DX = 0.0 ! ! R13 R(8,9) 1.429 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4429 -DE/DX = -0.0005 ! ! R15 R(8,11) 1.0975 -DE/DX = 0.0 ! ! R16 R(9,12) 1.4281 -DE/DX = -0.0004 ! ! R17 R(9,13) 1.096 -DE/DX = 0.0002 ! ! R18 R(10,14) 1.4434 -DE/DX = -0.0005 ! ! R19 R(10,19) 1.3647 -DE/DX = -0.0011 ! ! R20 R(12,15) 1.4288 -DE/DX = -0.0003 ! ! R21 R(12,16) 1.0973 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4281 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0976 -DE/DX = -0.0001 ! ! R24 R(15,18) 1.0961 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 89.7388 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 89.4033 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 134.7894 -DE/DX = -0.0001 ! ! A4 A(2,1,9) 163.7269 -DE/DX = -0.0001 ! ! A5 A(2,1,10) 101.47 -DE/DX = 0.0001 ! ! A6 A(2,1,12) 135.5671 -DE/DX = 0.0001 ! ! A7 A(2,1,14) 87.0566 -DE/DX = 0.0 ! ! A8 A(2,1,15) 102.2175 -DE/DX = 0.0002 ! ! A9 A(3,1,4) 89.7218 -DE/DX = 0.0001 ! ! A10 A(3,1,8) 135.2559 -DE/DX = 0.0 ! ! A11 A(3,1,9) 102.0086 -DE/DX = 0.0 ! ! A12 A(3,1,10) 163.6515 -DE/DX = -0.0002 ! ! A13 A(3,1,12) 87.2551 -DE/DX = 0.0 ! ! A14 A(3,1,14) 134.3809 -DE/DX = 0.0 ! ! A15 A(3,1,15) 101.4211 -DE/DX = 0.0 ! ! A16 A(4,1,8) 87.1053 -DE/DX = 0.0 ! ! A17 A(4,1,9) 101.7362 -DE/DX = 0.0001 ! ! A18 A(4,1,10) 102.1314 -DE/DX = 0.0001 ! ! A19 A(4,1,12) 134.8576 -DE/DX = 0.0 ! ! A20 A(4,1,14) 135.6764 -DE/DX = -0.0001 ! ! A21 A(4,1,15) 163.8153 -DE/DX = -0.0001 ! ! A22 A(8,1,12) 64.9035 -DE/DX = -0.0001 ! ! A23 A(8,1,14) 65.4879 -DE/DX = -0.0001 ! ! A24 A(8,1,15) 76.715 -DE/DX = -0.0001 ! ! A25 A(9,1,10) 64.8294 -DE/DX = -0.0002 ! ! A26 A(9,1,14) 76.6819 -DE/DX = -0.0001 ! ! A27 A(9,1,15) 64.6908 -DE/DX = -0.0002 ! ! A28 A(10,1,12) 76.406 -DE/DX = -0.0002 ! ! A29 A(10,1,15) 64.7994 -DE/DX = -0.0002 ! ! A30 A(12,1,14) 64.8428 -DE/DX = 0.0 ! ! A31 A(1,8,11) 130.7357 -DE/DX = 0.0001 ! ! A32 A(9,8,10) 120.5091 -DE/DX = -0.0003 ! ! A33 A(9,8,11) 120.0866 -DE/DX = 0.0002 ! ! A34 A(10,8,11) 119.1799 -DE/DX = 0.0001 ! ! A35 A(1,9,13) 132.3121 -DE/DX = -0.0001 ! ! A36 A(8,9,12) 119.5001 -DE/DX = 0.0002 ! ! A37 A(8,9,13) 120.0722 -DE/DX = -0.0001 ! ! A38 A(12,9,13) 120.3678 -DE/DX = -0.0001 ! ! A39 A(1,10,19) 132.1417 -DE/DX = 0.0 ! ! A40 A(8,10,14) 118.8333 -DE/DX = 0.0004 ! ! A41 A(8,10,19) 120.5951 -DE/DX = -0.0002 ! ! A42 A(14,10,19) 120.5524 -DE/DX = -0.0002 ! ! A43 A(1,12,16) 130.4936 -DE/DX = 0.0 ! ! A44 A(9,12,15) 120.9389 -DE/DX = -0.0002 ! ! A45 A(9,12,16) 119.4373 -DE/DX = 0.0001 ! ! A46 A(15,12,16) 119.5024 -DE/DX = 0.0001 ! ! A47 A(1,14,17) 130.653 -DE/DX = 0.0001 ! ! A48 A(10,14,15) 120.5545 -DE/DX = -0.0004 ! ! A49 A(10,14,17) 119.1557 -DE/DX = 0.0001 ! ! A50 A(15,14,17) 120.0859 -DE/DX = 0.0002 ! ! A51 A(1,15,18) 132.3706 -DE/DX = -0.0001 ! ! A52 A(12,15,14) 119.4717 -DE/DX = 0.0002 ! ! A53 A(12,15,18) 120.3809 -DE/DX = -0.0001 ! ! A54 A(14,15,18) 120.0857 -DE/DX = -0.0001 ! ! A55 L(1,2,5,14,-1) 178.7752 -DE/DX = -0.0002 ! ! A56 L(1,3,6,12,-1) 178.4744 -DE/DX = -0.0001 ! ! A57 L(1,4,7,8,-1) 178.6343 -DE/DX = 0.0 ! ! A58 L(1,2,5,14,-2) 179.9333 -DE/DX = -0.0001 ! ! A59 L(1,3,6,12,-2) 179.6756 -DE/DX = 0.0003 ! ! A60 L(1,4,7,8,-2) 180.1969 -DE/DX = -0.0001 ! ! D1 D(2,1,8,11) 85.4781 -DE/DX = -0.0002 ! ! D2 D(3,1,8,11) -87.4808 -DE/DX = -0.0002 ! ! D3 D(4,1,8,11) -0.8015 -DE/DX = -0.0001 ! ! D4 D(12,1,8,11) -144.2725 -DE/DX = -0.0001 ! ! D5 D(14,1,8,11) 143.3265 -DE/DX = -0.0001 ! ! D6 D(15,1,8,11) 179.6071 -DE/DX = -0.0001 ! ! D7 D(2,1,9,13) 178.0167 -DE/DX = -0.0002 ! ! D8 D(3,1,9,13) -46.5806 -DE/DX = 0.0 ! ! D9 D(4,1,9,13) 45.6614 -DE/DX = 0.0001 ! ! D10 D(10,1,9,13) 143.6821 -DE/DX = 0.0 ! ! D11 D(14,1,9,13) -179.7755 -DE/DX = -0.0001 ! ! D12 D(15,1,9,13) -143.6663 -DE/DX = 0.0 ! ! D13 D(2,1,10,19) 45.4928 -DE/DX = -0.0001 ! ! D14 D(3,1,10,19) 177.9617 -DE/DX = 0.0 ! ! D15 D(4,1,10,19) -46.3837 -DE/DX = 0.0 ! ! D16 D(9,1,10,19) -143.7878 -DE/DX = 0.0 ! ! D17 D(12,1,10,19) 179.9645 -DE/DX = 0.0 ! ! D18 D(15,1,10,19) 143.724 -DE/DX = 0.0001 ! ! D19 D(2,1,12,16) -87.4391 -DE/DX = -0.0001 ! ! D20 D(3,1,12,16) -0.6162 -DE/DX = 0.0 ! ! D21 D(4,1,12,16) 86.2559 -DE/DX = 0.0001 ! ! D22 D(8,1,12,16) 143.2514 -DE/DX = 0.0001 ! ! D23 D(10,1,12,16) 179.9481 -DE/DX = 0.0 ! ! D24 D(14,1,12,16) -143.378 -DE/DX = 0.0 ! ! D25 D(2,1,14,17) -0.2009 -DE/DX = 0.0 ! ! D26 D(3,1,14,17) 86.5485 -DE/DX = 0.0002 ! ! D27 D(4,1,14,17) -86.3264 -DE/DX = 0.0001 ! ! D28 D(8,1,14,17) -143.2122 -DE/DX = 0.0001 ! ! D29 D(9,1,14,17) -179.5815 -DE/DX = 0.0001 ! ! D30 D(12,1,14,17) 144.2968 -DE/DX = 0.0001 ! ! D31 D(2,1,15,18) -46.6275 -DE/DX = 0.0 ! ! D32 D(3,1,15,18) 45.6067 -DE/DX = 0.0001 ! ! D33 D(4,1,15,18) 178.3156 -DE/DX = 0.0001 ! ! D34 D(8,1,15,18) 179.7801 -DE/DX = 0.0001 ! ! D35 D(9,1,15,18) 143.612 -DE/DX = 0.0001 ! ! D36 D(10,1,15,18) -143.6912 -DE/DX = 0.0 ! ! D37 D(10,8,9,12) -3.5394 -DE/DX = 0.0 ! ! D38 D(10,8,9,13) 173.6553 -DE/DX = 0.0 ! ! D39 D(11,8,9,12) -178.0532 -DE/DX = 0.0002 ! ! D40 D(11,8,9,13) -0.8585 -DE/DX = 0.0002 ! ! D41 D(9,8,10,14) 4.295 -DE/DX = 0.0001 ! ! D42 D(9,8,10,19) -174.117 -DE/DX = 0.0002 ! ! D43 D(11,8,10,14) 178.8582 -DE/DX = -0.0001 ! ! D44 D(11,8,10,19) 0.4462 -DE/DX = 0.0 ! ! D45 D(8,9,12,15) 2.6928 -DE/DX = 0.0 ! ! D46 D(8,9,12,16) 178.6658 -DE/DX = 0.0 ! ! D47 D(13,9,12,15) -174.4935 -DE/DX = 0.0 ! ! D48 D(13,9,12,16) 1.4795 -DE/DX = -0.0001 ! ! D49 D(8,10,14,15) -4.2403 -DE/DX = -0.0001 ! ! D50 D(8,10,14,17) -179.0565 -DE/DX = 0.0001 ! ! D51 D(19,10,14,15) 174.1723 -DE/DX = -0.0002 ! ! D52 D(19,10,14,17) -0.6438 -DE/DX = 0.0 ! ! D53 D(9,12,15,14) -2.636 -DE/DX = 0.0 ! ! D54 D(9,12,15,18) 174.5094 -DE/DX = 0.0 ! ! D55 D(16,12,15,14) -178.6064 -DE/DX = 0.0 ! ! D56 D(16,12,15,18) -1.461 -DE/DX = 0.0001 ! ! D57 D(10,14,15,12) 3.4261 -DE/DX = 0.0 ! ! D58 D(10,14,15,18) -173.7279 -DE/DX = 0.0 ! ! D59 D(17,14,15,12) 178.1941 -DE/DX = -0.0002 ! ! D60 D(17,14,15,18) 1.0401 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.003039 -0.001091 0.000066 2 6 0 -0.001028 0.003930 1.883435 3 6 0 1.887663 -0.000071 0.012725 4 6 0 0.011067 1.881975 0.014676 5 8 0 -0.020831 -0.012017 3.086484 6 8 0 3.090503 -0.017939 -0.005893 7 8 0 -0.001711 3.085196 0.001363 8 6 0 -1.616639 0.134322 -1.621045 9 6 0 -0.464842 -0.454106 -2.228600 10 6 0 -2.229225 -0.477591 -0.466781 11 1 0 -2.096968 1.006600 -2.082434 12 6 0 0.125266 -1.613980 -1.640509 13 1 0 -0.067388 -0.043989 -3.164068 14 6 0 -1.604499 -1.639542 0.118988 15 6 0 -0.452730 -2.227541 -0.486841 16 1 0 0.996322 -2.077943 -2.120085 17 1 0 -2.074395 -2.118585 0.987603 18 1 0 -0.045816 -3.167355 -0.096261 19 9 0 -3.396213 0.013464 0.042478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.883380 0.000000 3 C 1.884666 2.658331 0.000000 4 C 1.883139 2.649426 2.657765 0.000000 5 O 3.086530 1.203318 3.618078 3.608909 0.000000 6 O 3.087515 3.623203 1.203117 3.618428 4.386710 7 O 3.086290 3.610595 3.617835 1.203363 4.371620 8 C 2.295582 3.861163 3.868772 2.894702 4.972811 9 C 2.321872 4.163382 3.280847 3.273538 5.351888 10 C 2.329807 3.274177 4.172136 3.289112 4.209449 11 H 3.124464 4.596349 4.613064 3.099671 5.662653 12 C 2.303875 3.879660 2.905844 3.869674 4.993205 13 H 3.165209 5.048166 3.730437 3.717513 6.250807 14 C 2.298445 2.895754 3.859321 3.875825 3.736694 15 C 2.324196 3.286595 3.269347 4.165903 4.226552 16 H 3.129691 4.621371 3.108202 4.605310 5.693067 17 H 3.126459 3.099425 4.597434 4.615216 3.613870 18 H 3.168106 3.738750 3.712400 5.050869 4.481814 19 F 3.399548 3.862187 5.283977 3.886085 4.545308 6 7 8 9 10 6 O 0.000000 7 O 4.380786 0.000000 8 C 4.978864 3.734683 0.000000 9 C 4.215583 4.208787 1.428988 0.000000 10 C 5.359403 4.227816 1.442922 2.493512 0.000000 11 H 5.680806 3.612876 1.097480 2.195191 2.197873 12 C 3.743254 4.979370 2.468030 1.428070 2.865771 13 H 4.466209 4.451524 2.193831 1.096023 3.483806 14 C 4.968726 4.990583 2.484846 2.866225 1.443447 15 C 4.203350 5.354151 2.866968 2.485748 2.493725 16 H 3.619257 5.670504 3.459873 2.187148 3.962157 17 H 5.663561 5.687532 3.477094 3.962968 2.198197 18 H 4.445615 6.253469 3.961505 3.476229 3.484163 19 F 6.486972 4.578195 2.439016 3.737560 1.364676 11 12 13 14 15 11 H 0.000000 12 C 3.464255 0.000000 13 H 2.528412 2.196183 0.000000 14 C 3.477190 2.467503 3.960676 0.000000 15 C 3.963471 1.428806 3.476195 1.428056 0.000000 16 H 4.368554 1.097266 2.521576 3.459756 2.188520 17 H 4.380915 3.464118 5.056521 1.097624 2.194460 18 H 5.057075 2.197031 4.378050 2.193180 1.096075 19 F 2.681344 4.228692 4.622371 2.438959 3.737161 16 17 18 19 16 H 0.000000 17 H 4.369060 0.000000 18 H 2.523635 2.527808 0.000000 19 F 5.324004 2.680689 4.621906 0.000000 Stoichiometry C9H5CrFO3 Framework group C1[X(C9H5CrFO3)] Deg. of freedom 51 Full point group C1 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 24 0 0.319774 0.042252 -0.000421 2 6 0 0.879482 -1.182074 -1.317566 3 6 0 2.029792 0.834293 -0.022274 4 6 0 0.901434 -1.155044 1.331631 5 8 0 1.215639 -1.959338 -2.172454 6 8 0 3.107621 1.368804 -0.030701 7 8 0 1.250132 -1.913026 2.198785 8 6 0 -1.588974 0.317916 1.244725 9 6 0 -0.905765 1.572998 1.242946 10 6 0 -1.984359 -0.302652 0.003520 11 1 0 -1.897355 -0.139280 2.193585 12 6 0 -0.547275 2.176747 -0.000581 13 1 0 -0.700927 2.088140 2.188428 14 6 0 -1.595855 0.318625 -1.240111 15 6 0 -0.912027 1.572306 -1.242794 16 1 0 -0.042331 3.150925 -0.001340 17 1 0 -1.907076 -0.140413 -2.187319 18 1 0 -0.711669 2.086875 -2.189609 19 9 0 -2.740120 -1.438946 0.004927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7693158 0.5960093 0.5445564 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.47635 -19.00885 -19.00586 -19.00573 -10.12934 Alpha occ. eigenvalues -- -10.06728 -10.06705 -10.06682 -10.06535 -10.06331 Alpha occ. eigenvalues -- -10.06307 -10.06296 -10.06266 -2.76827 -1.73646 Alpha occ. eigenvalues -- -1.72050 -1.71963 -1.16682 -1.05043 -1.04820 Alpha occ. eigenvalues -- -1.04779 -0.86352 -0.75770 -0.74762 -0.61515 Alpha occ. eigenvalues -- -0.59778 -0.52315 -0.49502 -0.46867 -0.46408 Alpha occ. eigenvalues -- -0.46319 -0.45862 -0.43651 -0.43567 -0.40507 Alpha occ. eigenvalues -- -0.36765 -0.36496 -0.36236 -0.35717 -0.35558 Alpha occ. eigenvalues -- -0.35119 -0.34506 -0.34166 -0.33366 -0.31422 Alpha occ. eigenvalues -- -0.31048 -0.31038 -0.27089 -0.26621 -0.22825 Alpha occ. eigenvalues -- -0.14552 -0.13367 -0.12975 Alpha virt. eigenvalues -- 0.03028 0.03176 0.04247 0.04288 0.05259 Alpha virt. eigenvalues -- 0.09579 0.10470 0.10577 0.11659 0.11739 Alpha virt. eigenvalues -- 0.14949 0.16122 0.16837 0.17347 0.24846 Alpha virt. eigenvalues -- 0.27315 0.35673 0.35874 0.36771 0.38353 Alpha virt. eigenvalues -- 0.38425 0.49361 0.51306 0.51962 0.52044 Alpha virt. eigenvalues -- 0.61411 0.64629 0.64798 0.65133 0.69103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.321241 0.294192 0.293135 0.294227 -0.008980 -0.009057 2 C 0.294192 5.050364 -0.001767 -0.001818 0.495273 -0.000254 3 C 0.293135 -0.001767 5.047847 -0.001737 -0.000262 0.495425 4 C 0.294227 -0.001818 -0.001737 5.050348 -0.000275 -0.000262 5 O -0.008980 0.495273 -0.000262 -0.000275 7.626140 0.000001 6 O -0.009057 -0.000254 0.495425 -0.000262 0.000001 7.624229 7 O -0.008984 -0.000272 -0.000262 0.495254 0.000001 0.000001 8 C 0.031228 -0.000461 -0.000460 0.000343 0.000000 0.000000 9 C 0.019193 -0.000169 -0.001172 -0.001146 0.000000 -0.000016 10 C 0.005752 -0.001160 -0.000149 -0.001162 -0.000014 0.000000 11 H -0.005289 -0.000001 0.000002 -0.001214 0.000000 0.000000 12 C 0.025754 -0.000428 0.000212 -0.000438 0.000000 -0.000152 13 H -0.004986 0.000003 -0.000190 -0.000207 0.000000 0.000002 14 C 0.030867 0.000333 -0.000471 -0.000443 -0.000158 0.000000 15 C 0.019279 -0.001147 -0.001168 -0.000168 -0.000014 -0.000017 16 H -0.005942 0.000002 -0.001091 0.000001 0.000000 0.000008 17 H -0.005255 -0.001209 0.000002 0.000000 0.000014 0.000000 18 H -0.004936 -0.000193 -0.000201 0.000003 0.000002 0.000002 19 F 0.003989 -0.000039 0.000000 -0.000034 0.000000 0.000000 7 8 9 10 11 12 1 Cr -0.008984 0.031228 0.019193 0.005752 -0.005289 0.025754 2 C -0.000272 -0.000461 -0.000169 -0.001160 -0.000001 -0.000428 3 C -0.000262 -0.000460 -0.001172 -0.000149 0.000002 0.000212 4 C 0.495254 0.000343 -0.001146 -0.001162 -0.001214 -0.000438 5 O 0.000001 0.000000 0.000000 -0.000014 0.000000 0.000000 6 O 0.000001 0.000000 -0.000016 0.000000 0.000000 -0.000152 7 O 7.626214 -0.000160 -0.000016 -0.000013 0.000014 0.000000 8 C -0.000160 4.871197 0.475555 0.450307 0.388324 -0.030187 9 C -0.000016 0.475555 4.839310 -0.024899 -0.020512 0.477647 10 C -0.000013 0.450307 -0.024899 4.873203 -0.022193 -0.008030 11 H 0.000014 0.388324 -0.020512 -0.022193 0.547134 0.001250 12 C 0.000000 -0.030187 0.477647 -0.008030 0.001250 4.830757 13 H 0.000002 -0.021645 0.391341 0.001106 -0.003156 -0.021545 14 C 0.000000 -0.035112 -0.006643 0.449709 0.001136 -0.030202 15 C 0.000000 -0.006619 -0.028596 -0.024888 0.000012 0.476689 16 H 0.000000 0.001306 -0.022256 0.000026 -0.000022 0.391202 17 H 0.000000 0.001135 0.000013 -0.022204 -0.000026 0.001254 18 H 0.000000 -0.000028 0.001202 0.001108 0.000002 -0.021518 19 F 0.000000 -0.015567 0.000143 0.244459 -0.000403 0.000001 13 14 15 16 17 18 1 Cr -0.004986 0.030867 0.019279 -0.005942 -0.005255 -0.004936 2 C 0.000003 0.000333 -0.001147 0.000002 -0.001209 -0.000193 3 C -0.000190 -0.000471 -0.001168 -0.001091 0.000002 -0.000201 4 C -0.000207 -0.000443 -0.000168 0.000001 0.000000 0.000003 5 O 0.000000 -0.000158 -0.000014 0.000000 0.000014 0.000002 6 O 0.000002 0.000000 -0.000017 0.000008 0.000000 0.000002 7 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.021645 -0.035112 -0.006619 0.001306 0.001135 -0.000028 9 C 0.391341 -0.006643 -0.028596 -0.022256 0.000013 0.001202 10 C 0.001106 0.449709 -0.024888 0.000026 -0.022204 0.001108 11 H -0.003156 0.001136 0.000012 -0.000022 -0.000026 0.000002 12 C -0.021545 -0.030202 0.476689 0.391202 0.001254 -0.021518 13 H 0.548107 -0.000028 0.001204 -0.003055 0.000002 -0.000025 14 C -0.000028 4.870647 0.476613 0.001304 0.388279 -0.021661 15 C 0.001204 0.476613 4.838839 -0.022203 -0.020547 0.391320 16 H -0.003055 0.001304 -0.022203 0.552394 -0.000022 -0.003037 17 H 0.000002 0.388279 -0.020547 -0.000022 0.547157 -0.003168 18 H -0.000025 -0.021661 0.391320 -0.003037 -0.003168 0.548019 19 F -0.000002 -0.015578 0.000143 0.000000 -0.000402 -0.000002 19 1 Cr 0.003989 2 C -0.000039 3 C 0.000000 4 C -0.000034 5 O 0.000000 6 O 0.000000 7 O 0.000000 8 C -0.015567 9 C 0.000143 10 C 0.244459 11 H -0.000403 12 C 0.000001 13 H -0.000002 14 C -0.015578 15 C 0.000143 16 H 0.000000 17 H -0.000402 18 H -0.000002 19 F 8.813038 Mulliken atomic charges: 1 1 Cr -0.285427 2 C 0.168753 3 C 0.172308 4 C 0.168729 5 O -0.111726 6 O -0.109911 7 O -0.111779 8 C -0.109156 9 C -0.098979 10 C 0.079041 11 H 0.114942 12 C -0.092269 13 H 0.113070 14 C -0.108594 15 C -0.098732 16 H 0.111383 17 H 0.114979 18 H 0.113112 19 F -0.029744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cr -0.285427 2 C 0.168753 3 C 0.172308 4 C 0.168729 5 O -0.111726 6 O -0.109911 7 O -0.111779 8 C 0.005786 9 C 0.014091 10 C 0.079041 11 H 0.000000 12 C 0.019114 13 H 0.000000 14 C 0.006384 15 C 0.014380 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 F -0.029744 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2418.6724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6864 Y= 2.5587 Z= -0.0045 Tot= 4.4874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.7042 YY= -82.6361 ZZ= -82.2813 XY= -1.1556 XZ= 0.0015 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4970 YY= 0.5711 ZZ= 0.9259 XY= -1.1556 XZ= 0.0015 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9763 YYY= -3.7301 ZZZ= -0.1317 XYY= -4.2898 XXY= -14.6355 XXZ= -0.0357 XZZ= -14.3520 YZZ= 5.6237 YYZ= 0.1398 XYZ= 0.1004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1213.6079 YYYY= -869.0633 ZZZZ= -748.2652 XXXY= 9.1653 XXXZ= 0.2958 YYYX= 34.5487 YYYZ= -0.6527 ZZZX= -0.5693 ZZZY= 0.1660 XXYY= -367.3329 XXZZ= -314.4169 YYZZ= -283.8965 XXYZ= 0.3813 YYXZ= 0.1745 ZZXY= 21.8927 N-N= 9.545737607414D+02 E-N=-3.652043995714D+03 KE= 6.957830889977D+02 Final structure in terms of initial Z-matrix: Cr C,1,B1 C,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 O,2,B4,1,A3,4,D2,0 O,3,B5,1,A4,4,D3,0 O,4,B6,1,A5,3,D4,0 C,1,B7,4,A6,7,D5,0 C,8,B8,1,A7,4,D6,0 C,8,B9,1,A8,4,D7,0 H,8,B10,1,A9,4,D8,0 C,9,B11,8,A10,1,D9,0 H,9,B12,8,A11,1,D10,0 C,10,B13,8,A12,1,D11,0 C,14,B14,10,A13,8,D12,0 H,12,B15,9,A14,8,D13,0 H,14,B16,10,A15,8,D14,0 H,15,B17,14,A16,10,D15,0 F,10,B18,8,A17,1,D16,0 Variables: B1=1.88337957 B2=1.88466632 B3=1.88313894 B4=1.20331801 B5=1.20311689 B6=1.20336263 B7=2.29558201 B8=1.42898841 B9=1.44292197 B10=1.0974805 B11=1.42807019 B12=1.09602301 B13=1.44344699 B14=1.42805595 B15=1.09726598 B16=1.09762352 B17=1.09607547 B18=1.36467608 A1=89.73883027 A2=89.72178459 A3=178.77403559 A4=178.45253239 A5=178.62525161 A6=87.10534842 A7=72.97764402 A8=73.11892663 A9=130.73569254 A10=119.50010632 A11=120.07216255 A12=118.83326684 A13=120.55453594 A14=119.43726063 A15=119.15570498 A16=120.08573555 A17=120.59505904 D1=89.40454486 D2=138.31385383 D3=-125.19110668 D4=128.71666219 D5=-6.63388205 D6=114.55426139 D7=-115.07344824 D8=-0.80151799 D9=54.25895281 D10=-128.54629339 D11=-53.43503801 D12=-4.24034801 D13=178.66577516 D14=-179.05649428 D15=-173.72785802 D16=128.15296461 1\1\GINC-CH-135-34\FOpt\RB3LYP\LANL2MB\C9H5Cr1F1O3\CONDOR_JOB\13-Feb-2 009\0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\CrCO3BF Optimisati on\\0,1\Cr,0.0030392228,-0.0010905748,0.0000661947\C,-0.0010282761,0.0 039296783,1.8834346855\C,1.8876627527,-0.0000708881,0.0127245279\C,0.0 110665215,1.8819745812,0.0146759059\O,-0.0208307483,-0.0120167894,3.08 64840619\O,3.0905028773,-0.0179387384,-0.0058931729\O,-0.0017112515,3. 0851957319,0.0013634609\C,-1.6166390398,0.1343220578,-1.6210453072\C,- 0.4648415421,-0.4541062918,-2.2285998059\C,-2.2292248985,-0.4775907138 ,-0.4667814159\H,-2.0969680407,1.0065996801,-2.0824336917\C,0.12526581 97,-1.6139802233,-1.6405094768\H,-0.0673876301,-0.0439891493,-3.164068 0074\C,-1.604499369,-1.6395424743,0.1189876042\C,-0.452729984,-2.22754 14745,-0.4868409638\H,0.9963217023,-2.0779426948,-2.1200854361\H,-2.07 43953281,-2.1185850237,0.9876034039\H,-0.0458162671,-3.1673553864,-0.0 962612907\F,-3.3962129545,0.0134635504,0.0424782279\\Version=EM64L-G03 RevE.01\State=1-A\HF=-748.9824332\RMSD=6.597e-09\RMSF=3.661e-04\Therma l=0.\Dipole=-0.8850283,-1.0771317,-1.0832206\PG=C01 [X(C9H5Cr1F1O3)]\\ @ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 4 minutes 28.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 13 22:42:13 2009.