Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_8375/Gau-8413.inp -scrdir=/var/condor/execute/dir_8375/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 8414. 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 9-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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; ------------------- Title Card Required ------------------- 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 1 B6 6 A5 5 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 6 B10 1 A9 2 D8 0 Cr 2 B11 1 A10 6 D9 0 C 12 B12 2 A11 1 D10 0 C 12 B13 2 A12 1 D11 0 C 12 B14 2 A13 1 D12 0 O 15 B15 12 A14 2 D13 0 O 13 B16 12 A15 2 D14 0 O 14 B17 12 A16 2 D15 0 Cl 2 B18 1 A17 6 D16 0 Variables: B1 1.43586 B2 1.42082 B3 1.43924 B4 1.42326 B5 1.42365 B6 1.09616 B7 1.09618 B8 1.09755 B9 1.09627 B10 1.09776 B11 2.2409 B12 1.89462 B13 1.89103 B14 1.88935 B15 1.20168 B16 1.20043 B17 1.20161 B18 1.90144 A1 123.98255 A2 117.09158 A3 120.87243 A4 117.0027 A5 121.96107 A6 120.9156 A7 119.12183 A8 120.07018 A9 119.13838 A10 74.25879 A11 88.97344 A12 143.64315 A13 126.40818 A14 178.01498 A15 179.12177 A16 179.20043 A17 117.62878 D1 -4.02152 D2 3.21208 D3 3.63363 D4 174.25339 D5 172.74315 D6 178.78901 D7 174.70621 D8 -178.55151 D9 -54.41186 D10 -102.78812 D11 -14.97732 D12 169.1233 D13 -32.08615 D14 -19.43854 D15 54.95402 D16 174.99798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 estimate D2E/DX2 ! ! R2 R(1,6) 1.4237 estimate D2E/DX2 ! ! R3 R(1,7) 1.0962 estimate D2E/DX2 ! ! R4 R(1,12) 2.3103 estimate D2E/DX2 ! ! R5 R(2,3) 1.4208 estimate D2E/DX2 ! ! R6 R(2,12) 2.2409 estimate D2E/DX2 ! ! R7 R(2,19) 1.9014 estimate D2E/DX2 ! ! R8 R(3,4) 1.4392 estimate D2E/DX2 ! ! R9 R(3,8) 1.0962 estimate D2E/DX2 ! ! R10 R(3,12) 2.3057 estimate D2E/DX2 ! ! R11 R(4,5) 1.4233 estimate D2E/DX2 ! ! R12 R(4,9) 1.0976 estimate D2E/DX2 ! ! R13 R(4,12) 2.2817 estimate D2E/DX2 ! ! R14 R(5,6) 1.4383 estimate D2E/DX2 ! ! R15 R(5,10) 1.0963 estimate D2E/DX2 ! ! R16 R(5,12) 2.3 estimate D2E/DX2 ! ! R17 R(6,11) 1.0978 estimate D2E/DX2 ! ! R18 R(6,12) 2.2914 estimate D2E/DX2 ! ! R19 R(12,13) 1.8946 estimate D2E/DX2 ! ! R20 R(12,14) 1.891 estimate D2E/DX2 ! ! R21 R(12,15) 1.8894 estimate D2E/DX2 ! ! R22 R(13,17) 1.2004 estimate D2E/DX2 ! ! R23 R(14,18) 1.2016 estimate D2E/DX2 ! ! R24 R(15,16) 1.2017 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.0027 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.9502 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.9611 estimate D2E/DX2 ! ! A4 A(7,1,12) 133.397 estimate D2E/DX2 ! ! A5 A(1,2,3) 123.9825 estimate D2E/DX2 ! ! A6 A(1,2,19) 117.6288 estimate D2E/DX2 ! ! A7 A(3,2,19) 117.8476 estimate D2E/DX2 ! ! A8 A(12,2,19) 132.8938 estimate D2E/DX2 ! ! A9 A(2,3,4) 117.0916 estimate D2E/DX2 ! ! A10 A(2,3,8) 120.9156 estimate D2E/DX2 ! ! A11 A(4,3,8) 121.9106 estimate D2E/DX2 ! ! A12 A(8,3,12) 133.5502 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8724 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.1218 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.8581 estimate D2E/DX2 ! ! A16 A(9,4,12) 131.1372 estimate D2E/DX2 ! ! A17 A(4,5,6) 119.8854 estimate D2E/DX2 ! ! A18 A(4,5,10) 120.0702 estimate D2E/DX2 ! ! A19 A(6,5,10) 119.973 estimate D2E/DX2 ! ! A20 A(10,5,12) 132.4324 estimate D2E/DX2 ! ! A21 A(1,6,5) 121.026 estimate D2E/DX2 ! ! A22 A(1,6,11) 119.1384 estimate D2E/DX2 ! ! A23 A(5,6,11) 119.724 estimate D2E/DX2 ! ! A24 A(11,6,12) 131.2948 estimate D2E/DX2 ! ! A25 A(1,12,3) 66.2385 estimate D2E/DX2 ! ! A26 A(1,12,4) 77.7315 estimate D2E/DX2 ! ! A27 A(1,12,5) 65.4174 estimate D2E/DX2 ! ! A28 A(1,12,13) 96.7784 estimate D2E/DX2 ! ! A29 A(1,12,14) 107.6252 estimate D2E/DX2 ! ! A30 A(1,12,15) 161.5161 estimate D2E/DX2 ! ! A31 A(2,12,4) 65.2879 estimate D2E/DX2 ! ! A32 A(2,12,5) 76.6995 estimate D2E/DX2 ! ! A33 A(2,12,6) 65.0789 estimate D2E/DX2 ! ! A34 A(2,12,13) 88.9734 estimate D2E/DX2 ! ! A35 A(2,12,14) 143.6431 estimate D2E/DX2 ! ! A36 A(2,12,15) 126.4082 estimate D2E/DX2 ! ! A37 A(3,12,5) 65.4492 estimate D2E/DX2 ! ! A38 A(3,12,6) 77.5461 estimate D2E/DX2 ! ! A39 A(3,12,13) 108.5842 estimate D2E/DX2 ! ! A40 A(3,12,14) 161.196 estimate D2E/DX2 ! ! A41 A(3,12,15) 95.2779 estimate D2E/DX2 ! ! A42 A(4,12,6) 65.585 estimate D2E/DX2 ! ! A43 A(4,12,13) 144.1077 estimate D2E/DX2 ! ! A44 A(4,12,14) 126.126 estimate D2E/DX2 ! ! A45 A(4,12,15) 87.2403 estimate D2E/DX2 ! ! A46 A(5,12,13) 162.1959 estimate D2E/DX2 ! ! A47 A(5,12,14) 95.7562 estimate D2E/DX2 ! ! A48 A(5,12,15) 107.8796 estimate D2E/DX2 ! ! A49 A(6,12,13) 127.2741 estimate D2E/DX2 ! ! A50 A(6,12,14) 87.5626 estimate D2E/DX2 ! ! A51 A(6,12,15) 143.5083 estimate D2E/DX2 ! ! A52 A(13,12,14) 89.5294 estimate D2E/DX2 ! ! A53 A(13,12,15) 89.0714 estimate D2E/DX2 ! ! A54 A(14,12,15) 89.8787 estimate D2E/DX2 ! ! A55 L(12,13,17,2,-1) 179.1712 estimate D2E/DX2 ! ! A56 L(12,14,18,6,-1) 179.2283 estimate D2E/DX2 ! ! A57 L(12,15,16,4,-1) 178.1845 estimate D2E/DX2 ! ! A58 L(12,13,17,2,-2) 180.3749 estimate D2E/DX2 ! ! A59 L(12,14,18,6,-2) 179.7357 estimate D2E/DX2 ! ! A60 L(12,15,16,4,-2) 178.9937 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 3.6336 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 174.998 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -173.0577 estimate D2E/DX2 ! ! D4 D(7,1,2,19) -1.6934 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -2.402 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -178.5515 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 174.2534 estimate D2E/DX2 ! ! D8 D(7,1,6,11) -1.8961 estimate D2E/DX2 ! ! D9 D(7,1,12,3) -141.553 estimate D2E/DX2 ! ! D10 D(7,1,12,4) -178.1977 estimate D2E/DX2 ! ! D11 D(7,1,12,5) 145.7744 estimate D2E/DX2 ! ! D12 D(7,1,12,13) -34.1952 estimate D2E/DX2 ! ! D13 D(7,1,12,14) 57.4714 estimate D2E/DX2 ! ! D14 D(7,1,12,15) -141.8989 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -4.0215 estimate D2E/DX2 ! ! D16 D(1,2,3,8) 172.7432 estimate D2E/DX2 ! ! D17 D(19,2,3,4) -175.3684 estimate D2E/DX2 ! ! D18 D(19,2,3,8) 1.3963 estimate D2E/DX2 ! ! D19 D(19,2,12,4) -143.6547 estimate D2E/DX2 ! ! D20 D(19,2,12,5) 179.8673 estimate D2E/DX2 ! ! D21 D(19,2,12,6) 143.0778 estimate D2E/DX2 ! ! D22 D(19,2,12,13) 10.5272 estimate D2E/DX2 ! ! D23 D(19,2,12,14) 98.338 estimate D2E/DX2 ! ! D24 D(19,2,12,15) -77.5614 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 3.2121 estimate D2E/DX2 ! ! D26 D(2,3,4,9) 178.789 estimate D2E/DX2 ! ! D27 D(8,3,4,5) -173.5181 estimate D2E/DX2 ! ! D28 D(8,3,4,9) 2.0589 estimate D2E/DX2 ! ! D29 D(8,3,12,1) 142.0459 estimate D2E/DX2 ! ! D30 D(8,3,12,5) -145.328 estimate D2E/DX2 ! ! D31 D(8,3,12,6) 178.1882 estimate D2E/DX2 ! ! D32 D(8,3,12,13) 52.7317 estimate D2E/DX2 ! ! D33 D(8,3,12,14) -143.4134 estimate D2E/DX2 ! ! D34 D(8,3,12,15) -38.0642 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -2.2196 estimate D2E/DX2 ! ! D36 D(3,4,5,10) 174.7062 estimate D2E/DX2 ! ! D37 D(9,4,5,6) -177.7643 estimate D2E/DX2 ! ! D38 D(9,4,5,10) -0.8384 estimate D2E/DX2 ! ! D39 D(9,4,12,1) -179.7015 estimate D2E/DX2 ! ! D40 D(9,4,12,2) 143.685 estimate D2E/DX2 ! ! D41 D(9,4,12,6) -143.8026 estimate D2E/DX2 ! ! D42 D(9,4,12,13) 95.7188 estimate D2E/DX2 ! ! D43 D(9,4,12,14) -76.7044 estimate D2E/DX2 ! ! D44 D(9,4,12,15) 11.1289 estimate D2E/DX2 ! ! D45 D(4,5,6,1) 1.8155 estimate D2E/DX2 ! ! D46 D(4,5,6,11) 177.9427 estimate D2E/DX2 ! ! D47 D(10,5,6,1) -175.1134 estimate D2E/DX2 ! ! D48 D(10,5,6,11) 1.0138 estimate D2E/DX2 ! ! D49 D(10,5,12,1) -142.7793 estimate D2E/DX2 ! ! D50 D(10,5,12,2) -179.9 estimate D2E/DX2 ! ! D51 D(10,5,12,3) 143.3712 estimate D2E/DX2 ! ! D52 D(10,5,12,13) -142.6805 estimate D2E/DX2 ! ! D53 D(10,5,12,14) -36.0086 estimate D2E/DX2 ! ! D54 D(10,5,12,15) 55.7267 estimate D2E/DX2 ! ! D55 D(11,6,12,2) -144.2205 estimate D2E/DX2 ! ! D56 D(11,6,12,3) 179.5333 estimate D2E/DX2 ! ! D57 D(11,6,12,4) 142.9574 estimate D2E/DX2 ! ! D58 D(11,6,12,13) -76.4582 estimate D2E/DX2 ! ! D59 D(11,6,12,14) 11.093 estimate D2E/DX2 ! ! D60 D(11,6,12,15) 97.5897 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.435864 3 6 0 1.178155 0.000000 2.230018 4 6 0 2.436079 -0.089861 1.536507 5 6 0 2.486375 -0.106134 0.114230 6 6 0 1.265903 -0.080390 -0.646384 7 1 0 -0.933188 0.113627 -0.563745 8 1 0 1.123717 0.118795 3.318386 9 1 0 3.367976 -0.072381 2.116059 10 1 0 3.453599 -0.087340 -0.401458 11 1 0 1.308405 -0.058803 -1.743108 12 24 0 1.141510 -1.830030 0.827924 13 6 0 -0.382973 -2.876514 1.240706 14 6 0 1.515981 -2.977779 -0.627565 15 6 0 2.170595 -2.937683 1.960948 16 8 0 2.834398 -3.608770 2.704620 17 8 0 -1.355354 -3.525801 1.512602 18 8 0 1.758965 -3.693857 -1.561408 19 17 0 -1.665519 0.252946 2.317639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435864 0.000000 3 C 2.522108 1.420820 0.000000 4 C 2.881564 2.439813 1.439238 0.000000 5 C 2.491260 2.817809 2.489832 1.423259 0.000000 6 C 1.423652 2.438182 2.878863 2.476775 1.438315 7 H 1.096157 2.209568 3.503683 3.975478 3.493044 8 H 3.505501 2.195618 1.096185 2.222820 3.489133 9 H 3.978217 3.436738 2.193979 1.097551 2.187620 10 H 3.477950 3.912892 3.479933 2.188849 1.096270 11 H 2.180323 3.438204 3.975695 3.468211 2.199900 12 Cr 2.310306 2.240903 2.305693 2.281707 2.299965 13 C 3.156002 2.908451 3.419092 3.974920 4.144528 14 C 3.399883 3.927226 4.140903 3.724226 3.120620 15 C 4.145694 3.690146 3.112445 2.891491 3.395255 16 O 5.326538 4.760963 3.998951 3.729057 4.370320 17 O 4.068933 3.778113 4.400525 5.116758 5.329957 18 O 4.379102 5.071704 5.325113 4.800453 4.025996 19 Cl 2.865202 1.901436 2.856246 4.189366 4.714040 6 7 8 9 10 6 C 0.000000 7 H 2.209179 0.000000 8 H 3.972316 4.393385 0.000000 9 H 3.471292 5.071091 2.553202 0.000000 10 H 2.201374 4.394385 4.394096 2.519017 0.000000 11 H 1.097759 2.538773 5.067975 4.374379 2.530355 12 Cr 2.291353 3.165267 3.162379 3.115409 3.145489 13 C 3.754758 3.535494 3.944457 4.764349 5.019509 14 C 2.908222 3.944526 5.031220 4.404395 3.487137 15 C 3.972502 5.031703 3.504375 3.109298 3.918101 16 O 5.112619 6.223597 4.147032 3.624522 4.736201 17 O 4.837671 4.211279 4.763373 5.882186 6.213908 18 O 3.759990 4.768643 6.225130 5.406271 4.150209 19 Cl 4.182078 2.976254 2.966366 5.048024 5.806431 11 12 13 14 15 11 H 0.000000 12 Cr 3.126548 0.000000 13 C 4.438852 1.894616 0.000000 14 C 3.131764 1.891032 2.665843 0.000000 15 C 4.769838 1.889353 2.653903 2.670305 0.000000 16 O 5.891792 3.090595 3.609809 3.638658 1.201683 17 O 5.451177 3.094956 1.200427 3.622872 3.602667 18 O 3.667375 3.092573 3.620469 1.201612 3.626048 19 Cl 5.042923 3.799665 3.549398 5.406824 5.002310 16 17 18 19 16 O 0.000000 17 O 4.356812 0.000000 18 O 4.400317 4.379128 0.000000 19 Cl 5.942378 3.875979 6.507791 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.147198 -0.943951 -1.255157 2 6 0 1.641255 -0.464792 0.005010 3 6 0 1.151649 -0.897909 1.266527 4 6 0 0.037410 -1.808858 1.259543 5 6 0 -0.495604 -2.301356 0.035203 6 6 0 0.050448 -1.850845 -1.216842 7 1 0 1.634728 -0.662409 -2.195693 8 1 0 1.642163 -0.589548 2.197081 9 1 0 -0.354698 -2.180481 2.214931 10 1 0 -1.286546 -3.060365 0.046312 11 1 0 -0.339758 -2.257842 -2.158738 12 24 0 -0.551406 -0.002400 -0.003862 13 6 0 -0.133830 1.805931 -0.384831 14 6 0 -2.075109 0.131465 -1.115803 15 6 0 -1.581047 0.577975 1.470132 16 8 0 -2.211289 0.924805 2.432704 17 8 0 0.147857 2.948886 -0.620056 18 8 0 -3.040666 0.200843 -1.827672 19 17 0 3.195083 0.630942 -0.016100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7338943 0.4828307 0.4383762 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 913.9306533482 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= 3403 NPrTT= 25571 LenC2= 3348 LenP2D= 16658. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -672.813304958 A.U. after 19 cycles Convg = 0.9727D-09 -V/T = 2.0907 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21935 -19.21860 -19.21721 -10.31981 -10.31294 Alpha occ. eigenvalues -- -10.31238 -10.31090 -10.27304 -10.27257 -10.27053 Alpha occ. eigenvalues -- -10.26983 -10.26490 -2.88780 -1.84911 -1.83576 Alpha occ. eigenvalues -- -1.83505 -1.12399 -1.12308 -1.12159 -0.93733 Alpha occ. eigenvalues -- -0.85929 -0.82120 -0.78879 -0.67185 -0.65242 Alpha occ. eigenvalues -- -0.57673 -0.56983 -0.54393 -0.54187 -0.51603 Alpha occ. eigenvalues -- -0.51428 -0.49776 -0.47447 -0.46872 -0.45060 Alpha occ. eigenvalues -- -0.44269 -0.44189 -0.43378 -0.43308 -0.42368 Alpha occ. eigenvalues -- -0.41728 -0.41108 -0.40654 -0.40518 -0.40321 Alpha occ. eigenvalues -- -0.36874 -0.34323 -0.33703 -0.31384 -0.24215 Alpha occ. eigenvalues -- -0.23112 -0.23007 Alpha virt. eigenvalues -- -0.06899 -0.06816 -0.05113 -0.04130 -0.03993 Alpha virt. eigenvalues -- -0.03050 -0.01633 -0.01453 -0.00989 -0.00231 Alpha virt. eigenvalues -- -0.00051 0.01394 0.01507 0.02038 0.04146 Alpha virt. eigenvalues -- 0.06028 0.10896 0.12077 0.13899 0.15075 Alpha virt. eigenvalues -- 0.16349 0.18063 0.19631 0.19847 0.20371 Alpha virt. eigenvalues -- 0.20681 0.23899 0.24613 0.25404 0.26533 Alpha virt. eigenvalues -- 0.28466 0.29422 0.31421 0.31701 0.32259 Alpha virt. eigenvalues -- 0.32546 0.33169 0.34141 0.34688 0.36614 Alpha virt. eigenvalues -- 0.40819 0.42676 0.44133 0.44564 0.45316 Alpha virt. eigenvalues -- 0.47827 0.49407 0.49727 0.49997 0.53766 Alpha virt. eigenvalues -- 0.53908 0.54898 0.56676 0.57525 0.58590 Alpha virt. eigenvalues -- 0.59560 0.61219 0.61783 0.64587 0.65877 Alpha virt. eigenvalues -- 0.66450 0.70874 0.71464 0.71565 0.72214 Alpha virt. eigenvalues -- 0.74487 0.75905 0.79647 0.80660 0.82741 Alpha virt. eigenvalues -- 0.83573 0.84327 0.84847 0.87467 0.89415 Alpha virt. eigenvalues -- 0.90115 0.91983 0.93515 1.02391 1.02686 Alpha virt. eigenvalues -- 1.05974 1.09608 1.16260 1.16567 1.21394 Alpha virt. eigenvalues -- 1.23278 1.27930 1.30859 1.36982 1.41409 Alpha virt. eigenvalues -- 1.57220 1.75374 1.83989 1.84640 10.42284 Alpha virt. eigenvalues -- 18.76442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.332273 0.317725 -0.082866 -0.024573 -0.066300 0.441644 2 C 0.317725 5.220428 0.341313 -0.025238 -0.023022 -0.027067 3 C -0.082866 0.341313 5.343312 0.413238 -0.068100 -0.024422 4 C -0.024573 -0.025238 0.413238 5.118850 0.465624 -0.050644 5 C -0.066300 -0.023022 -0.068100 0.465624 5.140866 0.437757 6 C 0.441644 -0.027067 -0.024422 -0.050644 0.437757 5.122727 7 H 0.291060 -0.008990 0.006328 -0.000622 0.003451 -0.020993 8 H 0.005962 -0.008585 0.293502 -0.019556 0.003752 -0.000628 9 H 0.000222 0.004255 -0.010883 0.307209 -0.015161 0.004449 10 H 0.003787 0.000290 0.003734 -0.013975 0.300216 -0.014167 11 H -0.011457 0.004685 0.000181 0.004319 -0.014129 0.305917 12 Cr 0.043815 0.015737 0.050007 0.041308 0.036545 0.038222 13 C 0.012620 0.005441 0.003452 -0.008167 -0.010052 -0.005380 14 C 0.003653 -0.008400 -0.009944 -0.005227 0.011978 0.012521 15 C -0.009175 -0.006080 0.013346 0.011775 0.001934 -0.008047 16 O 0.000026 0.000109 -0.001380 -0.001812 -0.000175 0.000099 17 O -0.001039 -0.002041 -0.000121 0.000084 0.000043 0.000081 18 O -0.000174 0.000082 0.000038 0.000098 -0.001299 -0.001644 19 Cl -0.059738 0.292960 -0.066737 0.005048 -0.000120 0.005361 7 8 9 10 11 12 1 C 0.291060 0.005962 0.000222 0.003787 -0.011457 0.043815 2 C -0.008990 -0.008585 0.004255 0.000290 0.004685 0.015737 3 C 0.006328 0.293502 -0.010883 0.003734 0.000181 0.050007 4 C -0.000622 -0.019556 0.307209 -0.013975 0.004319 0.041308 5 C 0.003451 0.003752 -0.015161 0.300216 -0.014129 0.036545 6 C -0.020993 -0.000628 0.004449 -0.014167 0.305917 0.038222 7 H 0.450902 -0.000057 0.000002 -0.000064 -0.000658 0.004161 8 H -0.000057 0.448376 -0.000640 -0.000062 0.000002 0.002804 9 H 0.000002 -0.000640 0.458207 -0.000758 -0.000066 -0.006795 10 H -0.000064 -0.000062 -0.000758 0.465087 -0.000711 -0.001933 11 H -0.000658 0.000002 -0.000066 -0.000711 0.460931 -0.007196 12 Cr 0.004161 0.002804 -0.006795 -0.001933 -0.007196 13.076792 13 C -0.000718 -0.000381 0.000042 -0.000027 -0.000010 0.252562 14 C -0.000388 -0.000032 0.000030 -0.000376 -0.000422 0.258040 15 C -0.000032 -0.000574 -0.000727 -0.000287 0.000073 0.259319 16 O 0.000000 0.000028 0.000014 0.000005 0.000000 0.012169 17 O 0.000026 0.000004 0.000000 0.000000 0.000000 0.013191 18 O 0.000005 0.000000 0.000000 0.000029 0.000020 0.011577 19 Cl -0.003818 -0.003682 -0.000022 0.000002 -0.000023 -0.027291 13 14 15 16 17 18 1 C 0.012620 0.003653 -0.009175 0.000026 -0.001039 -0.000174 2 C 0.005441 -0.008400 -0.006080 0.000109 -0.002041 0.000082 3 C 0.003452 -0.009944 0.013346 -0.001380 -0.000121 0.000038 4 C -0.008167 -0.005227 0.011775 -0.001812 0.000084 0.000098 5 C -0.010052 0.011978 0.001934 -0.000175 0.000043 -0.001299 6 C -0.005380 0.012521 -0.008047 0.000099 0.000081 -0.001644 7 H -0.000718 -0.000388 -0.000032 0.000000 0.000026 0.000005 8 H -0.000381 -0.000032 -0.000574 0.000028 0.000004 0.000000 9 H 0.000042 0.000030 -0.000727 0.000014 0.000000 0.000000 10 H -0.000027 -0.000376 -0.000287 0.000005 0.000000 0.000029 11 H -0.000010 -0.000422 0.000073 0.000000 0.000000 0.000020 12 Cr 0.252562 0.258040 0.259319 0.012169 0.013191 0.011577 13 C 5.088538 -0.033706 -0.031282 -0.003836 0.569025 -0.003101 14 C -0.033706 5.075019 -0.031776 -0.003195 -0.003635 0.566841 15 C -0.031282 -0.031776 5.074885 0.566655 -0.003531 -0.003544 16 O -0.003836 -0.003195 0.566655 7.628125 0.000138 0.000118 17 O 0.569025 -0.003635 -0.003531 0.000138 7.613771 0.000126 18 O -0.003101 0.566841 -0.003544 0.000118 0.000126 7.627577 19 Cl -0.000854 0.000206 0.000183 0.000000 0.000263 0.000000 19 1 C -0.059738 2 C 0.292960 3 C -0.066737 4 C 0.005048 5 C -0.000120 6 C 0.005361 7 H -0.003818 8 H -0.003682 9 H -0.000022 10 H 0.000002 11 H -0.000023 12 Cr -0.027291 13 C -0.000854 14 C 0.000206 15 C 0.000183 16 O 0.000000 17 O 0.000263 18 O 0.000000 19 Cl 6.912695 Mulliken atomic charges: 1 1 C -0.197467 2 C -0.093602 3 C -0.203999 4 C -0.217737 5 C -0.203807 6 C -0.215786 7 H 0.280406 8 H 0.279769 9 H 0.260623 10 H 0.259211 11 H 0.258545 12 Cr -0.073035 13 C 0.165836 14 C 0.168813 15 C 0.166885 16 O -0.197087 17 O -0.186386 18 O -0.196749 19 Cl -0.054433 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082939 2 C -0.093602 3 C 0.075770 4 C 0.042885 5 C 0.055405 6 C 0.042759 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cr -0.073035 13 C 0.165836 14 C 0.168813 15 C 0.166885 16 O -0.197087 17 O -0.186386 18 O -0.196749 19 Cl -0.054433 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2471.9152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0290 Y= -5.9146 Z= 0.0186 Tot= 6.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7202 YY= -95.7273 ZZ= -92.8708 XY= 3.0427 XZ= -0.0857 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9475 YY= 3.0455 ZZ= 5.9020 XY= 3.0427 XZ= -0.0857 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4678 YYY= -21.0415 ZZZ= -8.8001 XYY= -16.2737 XXY= -0.7670 XXZ= 5.5382 XZZ= 30.2386 YZZ= -15.9465 YYZ= 3.0063 XYZ= 4.8356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1880.9977 YYYY= -1123.1764 ZZZZ= -788.4866 XXXY= 37.6638 XXXZ= -32.9789 YYYX= 41.8105 YYYZ= 20.2266 ZZZX= 17.4694 ZZZY= -15.9767 XXYY= -459.0244 XXZZ= -480.5546 YYZZ= -293.4378 XXYZ= -9.2398 YYXZ= 7.2184 ZZXY= 23.0696 N-N= 9.139306533482D+02 E-N=-3.382291616784D+03 KE= 6.168439642915D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3348 LenP2D= 16658. 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 6 -0.002885891 0.002150620 0.003904416 2 6 -0.019988405 0.010655418 0.009484143 3 6 -0.002993121 0.002133688 0.000501732 4 6 0.004489682 0.005149096 0.004404949 5 6 0.003920908 0.003133641 -0.003524848 6 6 0.001082935 0.004631625 -0.006182328 7 1 0.008071570 -0.004125849 0.005145708 8 1 0.000557825 -0.004218196 -0.009555329 9 1 -0.007897233 -0.002731000 -0.004750375 10 1 -0.008041062 -0.003466748 0.004202653 11 1 -0.000261037 -0.002767691 0.009215768 12 24 0.000113802 -0.035559907 -0.000040187 13 6 -0.013154826 -0.007404865 0.003938030 14 6 0.002629186 -0.008474695 -0.010819710 15 6 0.007763714 -0.006613213 0.009785028 16 8 -0.016792379 0.016782768 -0.019543312 17 8 0.026547172 0.017200707 -0.007669551 18 8 -0.006119331 0.018678965 0.023800416 19 17 0.022956492 -0.005154364 -0.012297202 ------------------------------------------------------------------- Cartesian Forces: Max 0.035559907 RMS 0.010980894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032544662 RMS 0.005996993 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 --- 0.01982 0.02282 0.02338 0.02366 0.02534 Eigenvalues --- 0.02620 0.02869 0.02895 0.03363 0.03411 Eigenvalues --- 0.03597 0.03764 0.04128 0.04518 0.05097 Eigenvalues --- 0.05258 0.05871 0.06329 0.08661 0.09283 Eigenvalues --- 0.09700 0.14576 0.14873 0.15372 0.18308 Eigenvalues --- 0.18459 0.18516 0.18696 0.18781 0.19516 Eigenvalues --- 0.20606 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31781 0.32001 0.33137 Eigenvalues --- 0.33931 0.33954 0.34098 0.34108 0.34111 Eigenvalues --- 0.36290 0.36493 0.37305 1.03982 1.04017 Eigenvalues --- 1.046091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31045695D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02591259 RMS(Int)= 0.00018728 Iteration 2 RMS(Cart)= 0.00020211 RMS(Int)= 0.00005555 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71339 -0.00613 0.00000 -0.01746 -0.01741 2.69598 R2 2.69031 -0.00146 0.00000 -0.00382 -0.00381 2.68651 R3 2.07144 -0.00995 0.00000 -0.02808 -0.02808 2.04336 R4 4.36585 -0.00148 0.00000 -0.01168 -0.01167 4.35418 R5 2.68496 -0.00469 0.00000 -0.01405 -0.01401 2.67095 R6 4.23469 0.00133 0.00000 0.01939 0.01936 4.25406 R7 3.59319 -0.02650 0.00000 -0.12723 -0.12723 3.46597 R8 2.71977 -0.00292 0.00000 -0.00718 -0.00716 2.71260 R9 2.07149 -0.00997 0.00000 -0.02816 -0.02816 2.04333 R10 4.35713 -0.00127 0.00000 -0.00978 -0.00977 4.34736 R11 2.68957 -0.00170 0.00000 -0.00449 -0.00450 2.68507 R12 2.07407 -0.00926 0.00000 -0.02625 -0.02625 2.04782 R13 4.31180 -0.00064 0.00000 -0.00352 -0.00353 4.30827 R14 2.71802 -0.00317 0.00000 -0.00834 -0.00835 2.70967 R15 2.07165 -0.00913 0.00000 -0.02579 -0.02579 2.04586 R16 4.34630 -0.00067 0.00000 -0.00727 -0.00729 4.33901 R17 2.07446 -0.00927 0.00000 -0.02631 -0.02631 2.04816 R18 4.33003 -0.00075 0.00000 -0.00596 -0.00598 4.32405 R19 3.58030 -0.01700 0.00000 -0.08574 -0.08574 3.49456 R20 3.57353 -0.01688 0.00000 -0.08435 -0.08435 3.48918 R21 3.57036 -0.01673 0.00000 -0.08327 -0.08327 3.48709 R22 2.26848 -0.03254 0.00000 -0.03073 -0.03073 2.23775 R23 2.27072 -0.03087 0.00000 -0.02930 -0.02930 2.24141 R24 2.27085 -0.03074 0.00000 -0.02920 -0.02920 2.24165 A1 2.04208 0.00140 0.00000 0.00662 0.00663 2.04872 A2 2.11098 -0.00087 0.00000 -0.00399 -0.00390 2.10707 A3 2.12862 -0.00047 0.00000 -0.00191 -0.00210 2.12653 A4 2.32822 -0.00238 0.00000 -0.02426 -0.02433 2.30388 A5 2.16390 -0.00063 0.00000 -0.00432 -0.00454 2.15936 A6 2.05301 0.00029 0.00000 0.00392 0.00370 2.05671 A7 2.05683 0.00063 0.00000 0.00537 0.00516 2.06199 A8 2.31944 -0.00198 0.00000 -0.01779 -0.01774 2.30170 A9 2.04363 0.00126 0.00000 0.00589 0.00590 2.04953 A10 2.11038 -0.00053 0.00000 -0.00189 -0.00178 2.10860 A11 2.12774 -0.00067 0.00000 -0.00334 -0.00353 2.12421 A12 2.33089 -0.00234 0.00000 -0.02414 -0.02421 2.30668 A13 2.10962 -0.00064 0.00000 -0.00147 -0.00151 2.10811 A14 2.07907 0.00068 0.00000 0.00216 0.00200 2.08107 A15 2.09192 0.00008 0.00000 0.00132 0.00113 2.09305 A16 2.28878 -0.00228 0.00000 -0.02375 -0.02376 2.26502 A17 2.09240 -0.00052 0.00000 -0.00275 -0.00277 2.08962 A18 2.09562 0.00036 0.00000 0.00229 0.00219 2.09781 A19 2.09392 0.00023 0.00000 0.00160 0.00146 2.09539 A20 2.31138 -0.00236 0.00000 -0.02619 -0.02619 2.28519 A21 2.11230 -0.00082 0.00000 -0.00233 -0.00236 2.10994 A22 2.07936 0.00122 0.00000 0.00368 0.00354 2.08289 A23 2.08958 -0.00030 0.00000 0.00030 0.00012 2.08970 A24 2.29153 -0.00228 0.00000 -0.02392 -0.02393 2.26760 A25 1.15608 -0.00242 0.00000 -0.00591 -0.00597 1.15011 A26 1.35667 -0.00193 0.00000 -0.00443 -0.00446 1.35221 A27 1.14175 -0.00108 0.00000 -0.00094 -0.00095 1.14080 A28 1.68910 0.00058 0.00000 -0.00070 -0.00069 1.68841 A29 1.87841 0.00160 0.00000 0.00195 0.00200 1.88041 A30 2.81899 -0.00126 0.00000 -0.00328 -0.00331 2.81567 A31 1.13949 -0.00140 0.00000 -0.00503 -0.00502 1.13447 A32 1.33866 -0.00145 0.00000 -0.00405 -0.00403 1.33463 A33 1.13584 -0.00132 0.00000 -0.00434 -0.00433 1.13151 A34 1.55288 0.00098 0.00000 0.00288 0.00286 1.55574 A35 2.50705 0.00026 0.00000 -0.00176 -0.00176 2.50529 A36 2.20624 0.00027 0.00000 0.00105 0.00104 2.20728 A37 1.14230 -0.00105 0.00000 -0.00079 -0.00080 1.14150 A38 1.35343 -0.00184 0.00000 -0.00375 -0.00377 1.34966 A39 1.89515 0.00049 0.00000 -0.00029 -0.00029 1.89486 A40 2.81340 -0.00055 0.00000 -0.00121 -0.00124 2.81216 A41 1.66291 0.00116 0.00000 0.00263 0.00266 1.66557 A42 1.14467 -0.00115 0.00000 -0.00267 -0.00268 1.14200 A43 2.51515 -0.00006 0.00000 -0.00066 -0.00067 2.51448 A44 2.20131 0.00026 0.00000 0.00083 0.00082 2.20213 A45 1.52263 0.00080 0.00000 0.00145 0.00145 1.52408 A46 2.83085 -0.00050 0.00000 -0.00164 -0.00165 2.82920 A47 1.67126 0.00049 0.00000 -0.00054 -0.00053 1.67073 A48 1.88285 0.00047 0.00000 -0.00036 -0.00036 1.88249 A49 2.22135 0.00015 0.00000 -0.00092 -0.00092 2.22043 A50 1.52826 0.00105 0.00000 0.00047 0.00049 1.52874 A51 2.50469 -0.00008 0.00000 -0.00098 -0.00099 2.50370 A52 1.56258 -0.00014 0.00000 0.00033 0.00033 1.56291 A53 1.55459 -0.00002 0.00000 0.00206 0.00207 1.55666 A54 1.56868 -0.00047 0.00000 0.00102 0.00101 1.56969 A55 3.12713 0.00114 0.00000 0.00435 0.00435 3.13148 A56 3.12812 -0.00078 0.00000 -0.00298 -0.00298 3.12514 A57 3.10991 0.00081 0.00000 0.00306 0.00306 3.11297 A58 3.14814 -0.00031 0.00000 -0.00117 -0.00117 3.14697 A59 3.13698 -0.00020 0.00000 -0.00075 -0.00075 3.13624 A60 3.12403 0.00105 0.00000 0.00399 0.00399 3.12801 D1 0.06342 -0.00080 0.00000 -0.02488 -0.02488 0.03853 D2 3.05429 0.00152 0.00000 0.01499 0.01497 3.06926 D3 -3.02043 -0.00207 0.00000 -0.03868 -0.03864 -3.05907 D4 -0.02955 0.00025 0.00000 0.00118 0.00121 -0.02834 D5 -0.04192 0.00038 0.00000 0.01413 0.01418 -0.02775 D6 -3.11631 -0.00125 0.00000 -0.01430 -0.01428 -3.13059 D7 3.04130 0.00166 0.00000 0.02801 0.02804 3.06933 D8 -0.03309 0.00003 0.00000 -0.00041 -0.00042 -0.03351 D9 -2.47057 -0.00022 0.00000 -0.00174 -0.00170 -2.47227 D10 -3.11014 0.00010 0.00000 -0.00157 -0.00155 -3.11168 D11 2.54424 -0.00019 0.00000 -0.00315 -0.00312 2.54112 D12 -0.59682 0.00011 0.00000 -0.00168 -0.00164 -0.59846 D13 1.00307 0.00036 0.00000 -0.00131 -0.00126 1.00181 D14 -2.47660 -0.00032 0.00000 -0.00277 -0.00274 -2.47935 D15 -0.07019 0.00087 0.00000 0.02586 0.02587 -0.04432 D16 3.01494 0.00206 0.00000 0.03895 0.03893 3.05386 D17 -3.06076 -0.00143 0.00000 -0.01397 -0.01398 -3.07473 D18 0.02437 -0.00023 0.00000 -0.00088 -0.00092 0.02345 D19 -2.50725 -0.00026 0.00000 -0.00084 -0.00083 -2.50808 D20 3.13928 -0.00025 0.00000 -0.00124 -0.00124 3.13804 D21 2.49718 0.00012 0.00000 -0.00098 -0.00097 2.49621 D22 0.18373 -0.00002 0.00000 0.00002 0.00003 0.18377 D23 1.71632 0.00106 0.00000 0.00461 0.00458 1.72090 D24 -1.35370 -0.00072 0.00000 -0.00462 -0.00461 -1.35831 D25 0.05606 -0.00056 0.00000 -0.01628 -0.01632 0.03974 D26 3.12046 0.00121 0.00000 0.01383 0.01380 3.13426 D27 -3.02846 -0.00177 0.00000 -0.02956 -0.02957 -3.05803 D28 0.03593 -0.00001 0.00000 0.00054 0.00055 0.03648 D29 2.47917 0.00025 0.00000 0.00323 0.00318 2.48235 D30 -2.53645 0.00018 0.00000 0.00442 0.00439 -2.53206 D31 3.10997 0.00031 0.00000 0.00400 0.00397 3.11394 D32 0.92034 0.00064 0.00000 0.00592 0.00589 0.92623 D33 -2.50304 -0.00136 0.00000 -0.00740 -0.00744 -2.51047 D34 -0.66435 0.00021 0.00000 0.00288 0.00283 -0.66152 D35 -0.03874 0.00025 0.00000 0.00745 0.00743 -0.03131 D36 3.04920 0.00189 0.00000 0.03198 0.03198 3.08118 D37 -3.10257 -0.00155 0.00000 -0.02291 -0.02294 -3.12551 D38 -0.01463 0.00009 0.00000 0.00162 0.00162 -0.01302 D39 -3.13638 -0.00082 0.00000 -0.00391 -0.00393 -3.14032 D40 2.50778 0.00026 0.00000 0.00039 0.00037 2.50815 D41 -2.50983 -0.00040 0.00000 -0.00204 -0.00204 -2.51187 D42 1.67061 0.00088 0.00000 0.00331 0.00331 1.67392 D43 -1.33874 -0.00020 0.00000 -0.00463 -0.00462 -1.34336 D44 0.19424 -0.00021 0.00000 -0.00236 -0.00237 0.19187 D45 0.03169 -0.00017 0.00000 -0.00643 -0.00640 0.02529 D46 3.10569 0.00153 0.00000 0.02229 0.02230 3.12799 D47 -3.05630 -0.00181 0.00000 -0.03095 -0.03094 -3.08724 D48 0.01769 -0.00011 0.00000 -0.00223 -0.00224 0.01545 D49 -2.49197 -0.00119 0.00000 -0.00320 -0.00324 -2.49520 D50 -3.13985 0.00003 0.00000 0.00029 0.00029 -3.13956 D51 2.50230 0.00087 0.00000 0.00301 0.00304 2.50534 D52 -2.49024 -0.00022 0.00000 0.00156 0.00156 -2.48869 D53 -0.62847 0.00039 0.00000 -0.00078 -0.00077 -0.62924 D54 0.97262 0.00011 0.00000 0.00009 0.00008 0.97270 D55 -2.51712 -0.00042 0.00000 -0.00077 -0.00077 -2.51789 D56 3.13345 0.00030 0.00000 0.00295 0.00296 3.13641 D57 2.49508 0.00036 0.00000 0.00265 0.00265 2.49773 D58 -1.33445 -0.00043 0.00000 -0.00012 -0.00012 -1.33456 D59 0.19361 0.00019 0.00000 0.00073 0.00074 0.19435 D60 1.70326 0.00083 0.00000 0.00322 0.00322 1.70648 Item Value Threshold Converged? Maximum Force 0.032545 0.000450 NO RMS Force 0.005997 0.000300 NO Maximum Displacement 0.100915 0.001800 NO RMS Displacement 0.025914 0.001200 NO Predicted change in Energy=-6.943675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001501 -0.004755 0.010076 2 6 0 -0.001809 0.010144 1.436644 3 6 0 1.171757 -0.003016 2.224226 4 6 0 2.428736 -0.089504 1.536455 5 6 0 2.480965 -0.110271 0.116688 6 6 0 1.263332 -0.083120 -0.640074 7 1 0 -0.922006 0.082904 -0.545492 8 1 0 1.117864 0.090538 3.300108 9 1 0 3.347336 -0.094822 2.111316 10 1 0 3.436074 -0.119220 -0.392979 11 1 0 1.303435 -0.086156 -1.723164 12 24 0 1.140190 -1.832465 0.829766 13 6 0 -0.348486 -2.853367 1.231392 14 6 0 1.505934 -2.951675 -0.592478 15 6 0 2.147123 -2.912764 1.936173 16 8 0 2.804057 -3.577809 2.666445 17 8 0 -1.306001 -3.497702 1.496438 18 8 0 1.746740 -3.654680 -1.516946 19 17 0 -1.612117 0.227769 2.287240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426650 0.000000 3 C 2.504389 1.413406 0.000000 4 C 2.868533 2.434634 1.435446 0.000000 5 C 2.483997 2.814419 2.483394 1.420879 0.000000 6 C 1.421637 2.433524 2.866883 2.468903 1.433895 7 H 1.081298 2.186532 3.473121 3.948633 3.472177 8 H 3.475580 2.175461 1.081286 2.204829 3.468794 9 H 3.951953 3.418036 2.180441 1.083660 2.174713 10 H 3.460036 3.896575 3.462716 2.176770 1.082624 11 H 2.169281 3.420136 3.950461 3.448396 2.184541 12 Cr 2.304133 2.251149 2.300521 2.279840 2.296107 13 C 3.119086 2.891715 3.379551 3.930008 4.095477 14 C 3.363143 3.893970 4.091465 3.684554 3.086613 15 C 4.095126 3.662080 3.082360 2.865287 3.357966 16 O 5.260925 4.717913 3.954631 3.685921 4.316186 17 O 4.014911 3.742924 4.345318 5.056251 5.264932 18 O 4.324304 5.021161 5.259432 4.743296 3.971232 19 Cl 2.800590 1.834111 2.794134 4.122236 4.645308 6 7 8 9 10 6 C 0.000000 7 H 2.193675 0.000000 8 H 3.946689 4.353134 0.000000 9 H 3.451573 5.031650 2.533402 0.000000 10 H 2.187045 4.365430 4.365431 2.505985 0.000000 11 H 1.083837 2.523506 5.029804 4.345210 2.513690 12 Cr 2.288187 3.132511 3.130659 3.087599 3.114706 13 C 3.711417 3.479646 3.885402 4.694991 4.943383 14 C 2.879190 3.886615 4.955591 4.343141 3.433372 15 C 3.927469 4.955022 3.455360 3.067896 3.858786 16 O 5.051708 6.131958 4.086752 3.568546 4.660618 17 O 4.777607 4.139767 4.690823 5.797518 6.121382 18 O 3.709263 4.694195 6.134016 5.329051 4.076350 19 Cl 4.115097 2.919179 2.915053 4.973046 5.726099 11 12 13 14 15 11 H 0.000000 12 Cr 3.097369 0.000000 13 C 4.372151 1.849244 0.000000 14 C 3.087176 1.846396 2.602891 0.000000 15 C 4.700241 1.845290 2.593898 2.608967 0.000000 16 O 5.806219 3.031183 3.538746 3.563389 1.186232 17 O 5.367834 3.033368 1.184167 3.545236 3.529814 18 O 3.601862 3.032396 3.547596 1.186105 3.554542 19 Cl 4.968131 3.734165 3.493562 5.303195 4.911015 16 17 18 19 16 O 0.000000 17 O 4.274098 0.000000 18 O 4.315621 4.292360 0.000000 19 Cl 5.841987 3.820760 6.389613 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.158188 -0.916154 -1.246651 2 6 0 1.656074 -0.446490 0.005090 3 6 0 1.161720 -0.876598 1.257423 4 6 0 0.061310 -1.798326 1.252772 5 6 0 -0.469695 -2.290785 0.030310 6 6 0 0.073050 -1.834075 -1.215844 7 1 0 1.622170 -0.612319 -2.174881 8 1 0 1.626765 -0.551368 2.177824 9 1 0 -0.336380 -2.152568 2.196528 10 1 0 -1.262430 -3.028060 0.038772 11 1 0 -0.323404 -2.219213 -2.148151 12 24 0 -0.549588 0.003688 -0.003100 13 6 0 -0.158695 1.772912 -0.372903 14 6 0 -2.037412 0.120385 -1.090270 15 6 0 -1.561671 0.555732 1.437743 16 8 0 -2.191779 0.889841 2.385625 17 8 0 0.103471 2.904187 -0.604717 18 8 0 -2.989653 0.176606 -1.795197 19 17 0 3.128816 0.646490 -0.014552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7545503 0.4979501 0.4513075 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 925.0464446495 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16772. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -672.821318973 A.U. after 17 cycles Convg = 0.9360D-09 -V/T = 2.0898 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16772. 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 6 0.004951260 0.001407111 0.001897070 2 6 -0.012597406 0.007296225 0.006308319 3 6 0.001947499 0.001538173 -0.004897307 4 6 -0.000751299 0.003154624 0.000276421 5 6 -0.001278951 0.003000691 0.000367799 6 6 0.000013598 0.002707829 0.000358947 7 1 -0.000403351 -0.002142368 -0.000371865 8 1 0.000175077 -0.002165086 0.000547939 9 1 0.000034692 -0.001750460 0.000162469 10 1 0.000148604 -0.002234033 -0.000070443 11 1 -0.000080785 -0.001760699 -0.000101168 12 24 0.001195381 -0.011609527 -0.001189630 13 6 0.001690245 0.001351342 -0.000295724 14 6 -0.000643828 0.000722708 0.002257999 15 6 -0.001287428 0.001286078 -0.000698304 16 8 -0.000330327 0.000273619 -0.000985961 17 8 0.000708071 0.000243185 -0.000411360 18 8 -0.000092853 0.000723769 0.000414284 19 17 0.006601801 -0.002043182 -0.003569483 ------------------------------------------------------------------- Cartesian Forces: Max 0.012597406 RMS 0.003182311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007693899 RMS 0.001063626 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= 1.15D+00 RLast= 2.44D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02017 0.02282 0.02419 0.02443 0.02622 Eigenvalues --- 0.02707 0.02858 0.02888 0.03354 0.03482 Eigenvalues --- 0.03619 0.03749 0.04115 0.04483 0.05070 Eigenvalues --- 0.05201 0.05762 0.06236 0.08637 0.09254 Eigenvalues --- 0.09581 0.14621 0.14939 0.15303 0.16516 Eigenvalues --- 0.18345 0.18578 0.18632 0.18744 0.19189 Eigenvalues --- 0.20869 0.24987 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.31800 0.31944 0.32993 Eigenvalues --- 0.33941 0.33996 0.34101 0.34109 0.35174 Eigenvalues --- 0.36362 0.36511 0.37301 1.03997 1.04357 Eigenvalues --- 1.076021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.79484939D-04. Quartic linear search produced a step of 0.21352. Iteration 1 RMS(Cart)= 0.00974671 RMS(Int)= 0.00015961 Iteration 2 RMS(Cart)= 0.00014440 RMS(Int)= 0.00008634 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69598 -0.00019 -0.00372 0.00399 0.00040 2.69638 R2 2.68651 -0.00074 -0.00081 0.00012 -0.00067 2.68584 R3 2.04336 0.00036 -0.00600 0.00615 0.00016 2.04352 R4 4.35418 -0.00003 -0.00249 0.00130 -0.00127 4.35291 R5 2.67095 0.00034 -0.00299 0.00458 0.00171 2.67266 R6 4.25406 0.00344 0.00413 0.03952 0.04375 4.29781 R7 3.46597 -0.00769 -0.02717 -0.02340 -0.05057 3.41540 R8 2.71260 -0.00133 -0.00153 -0.00067 -0.00216 2.71044 R9 2.04333 0.00035 -0.00601 0.00612 0.00011 2.04344 R10 4.34736 0.00029 -0.00209 0.00505 0.00288 4.35023 R11 2.68507 -0.00064 -0.00096 -0.00057 -0.00155 2.68352 R12 2.04782 0.00012 -0.00561 0.00500 -0.00061 2.04721 R13 4.30827 0.00053 -0.00075 0.00296 0.00215 4.31042 R14 2.70967 -0.00090 -0.00178 -0.00104 -0.00285 2.70682 R15 2.04586 0.00018 -0.00551 0.00512 -0.00039 2.04548 R16 4.33901 0.00036 -0.00156 0.00537 0.00385 4.34287 R17 2.04816 0.00010 -0.00562 0.00493 -0.00068 2.04747 R18 4.32405 0.00023 -0.00128 -0.00118 -0.00253 4.32152 R19 3.49456 -0.00296 -0.01831 -0.00284 -0.02115 3.47341 R20 3.48918 -0.00308 -0.01801 -0.00371 -0.02172 3.46746 R21 3.48709 -0.00280 -0.01778 -0.00207 -0.01985 3.46725 R22 2.23775 -0.00080 -0.00656 0.00394 -0.00262 2.23514 R23 2.24141 -0.00077 -0.00626 0.00375 -0.00251 2.23890 R24 2.24165 -0.00094 -0.00623 0.00353 -0.00271 2.23895 A1 2.04872 0.00168 0.00142 0.00958 0.01101 2.05972 A2 2.10707 -0.00133 -0.00083 -0.00357 -0.00419 2.10288 A3 2.12653 -0.00031 -0.00045 -0.00559 -0.00637 2.12015 A4 2.30388 -0.00148 -0.00520 -0.01792 -0.02331 2.28057 A5 2.15936 -0.00267 -0.00097 -0.01503 -0.01627 2.14309 A6 2.05671 0.00134 0.00079 0.00871 0.00918 2.06589 A7 2.06199 0.00148 0.00110 0.00943 0.01025 2.07224 A8 2.30170 -0.00076 -0.00379 -0.01074 -0.01447 2.28722 A9 2.04953 0.00168 0.00126 0.00911 0.01035 2.05988 A10 2.10860 -0.00124 -0.00038 -0.00300 -0.00316 2.10544 A11 2.12421 -0.00040 -0.00075 -0.00571 -0.00677 2.11745 A12 2.30668 -0.00142 -0.00517 -0.01762 -0.02298 2.28370 A13 2.10811 -0.00025 -0.00032 -0.00037 -0.00070 2.10741 A14 2.08107 0.00027 0.00043 0.00050 0.00081 2.08188 A15 2.09305 0.00002 0.00024 0.00050 0.00057 2.09362 A16 2.26502 -0.00135 -0.00507 -0.01670 -0.02182 2.24320 A17 2.08962 -0.00007 -0.00059 -0.00159 -0.00225 2.08738 A18 2.09781 0.00005 0.00047 0.00094 0.00125 2.09906 A19 2.09539 0.00005 0.00031 0.00125 0.00136 2.09675 A20 2.28519 -0.00148 -0.00559 -0.01866 -0.02423 2.26095 A21 2.10994 -0.00036 -0.00050 -0.00111 -0.00162 2.10833 A22 2.08289 0.00045 0.00075 0.00073 0.00137 2.08426 A23 2.08970 -0.00006 0.00003 0.00085 0.00074 2.09044 A24 2.26760 -0.00142 -0.00511 -0.01724 -0.02239 2.24521 A25 1.15011 -0.00093 -0.00127 -0.00408 -0.00541 1.14470 A26 1.35221 -0.00086 -0.00095 -0.00297 -0.00394 1.34827 A27 1.14080 -0.00057 -0.00020 -0.00160 -0.00180 1.13900 A28 1.68841 0.00048 -0.00015 0.00102 0.00087 1.68928 A29 1.88041 0.00056 0.00043 0.00202 0.00251 1.88292 A30 2.81567 -0.00033 -0.00071 -0.00089 -0.00163 2.81404 A31 1.13447 -0.00017 -0.00107 -0.00179 -0.00287 1.13160 A32 1.33463 -0.00013 -0.00086 -0.00177 -0.00264 1.33198 A33 1.13151 -0.00010 -0.00093 -0.00088 -0.00183 1.12968 A34 1.55574 0.00006 0.00061 0.00140 0.00202 1.55775 A35 2.50529 0.00019 -0.00037 0.00013 -0.00023 2.50506 A36 2.20728 0.00009 0.00022 0.00128 0.00151 2.20879 A37 1.14150 -0.00065 -0.00017 -0.00197 -0.00213 1.13937 A38 1.34966 -0.00083 -0.00081 -0.00245 -0.00327 1.34639 A39 1.89486 0.00051 -0.00006 0.00132 0.00123 1.89609 A40 2.81216 -0.00040 -0.00027 -0.00050 -0.00075 2.81140 A41 1.66557 0.00060 0.00057 0.00320 0.00379 1.66936 A42 1.14200 -0.00051 -0.00057 -0.00124 -0.00183 1.14017 A43 2.51448 0.00012 -0.00014 0.00049 0.00035 2.51483 A44 2.20213 0.00007 0.00018 0.00105 0.00122 2.20336 A45 1.52408 0.00050 0.00031 0.00174 0.00205 1.52613 A46 2.82920 -0.00009 -0.00035 -0.00058 -0.00094 2.82826 A47 1.67073 0.00025 -0.00011 0.00144 0.00133 1.67206 A48 1.88249 0.00030 -0.00008 0.00049 0.00039 1.88288 A49 2.22043 0.00016 -0.00020 0.00002 -0.00018 2.22025 A50 1.52874 0.00040 0.00010 0.00090 0.00104 1.52978 A51 2.50370 0.00005 -0.00021 -0.00035 -0.00058 2.50312 A52 1.56291 -0.00017 0.00007 -0.00140 -0.00134 1.56157 A53 1.55666 -0.00021 0.00044 0.00023 0.00069 1.55735 A54 1.56969 -0.00029 0.00022 -0.00138 -0.00119 1.56849 A55 3.13148 0.00056 0.00093 0.00194 0.00287 3.13434 A56 3.12514 -0.00074 -0.00064 -0.00302 -0.00365 3.12149 A57 3.11297 0.00049 0.00065 0.00179 0.00245 3.11541 A58 3.14697 -0.00031 -0.00025 -0.00129 -0.00154 3.14543 A59 3.13624 -0.00009 -0.00016 -0.00030 -0.00046 3.13578 A60 3.12801 0.00085 0.00085 0.00340 0.00425 3.13227 D1 0.03853 -0.00056 -0.00531 -0.02076 -0.02598 0.01255 D2 3.06926 0.00117 0.00320 0.01343 0.01659 3.08585 D3 -3.05907 -0.00154 -0.00825 -0.03101 -0.03909 -3.09816 D4 -0.02834 0.00019 0.00026 0.00318 0.00349 -0.02486 D5 -0.02775 0.00016 0.00303 0.00618 0.00934 -0.01841 D6 -3.13059 -0.00091 -0.00305 -0.00785 -0.01080 -3.14140 D7 3.06933 0.00113 0.00599 0.01661 0.02264 3.09198 D8 -0.03351 0.00006 -0.00009 0.00258 0.00250 -0.03101 D9 -2.47227 -0.00038 -0.00036 -0.00800 -0.00827 -2.48054 D10 -3.11168 -0.00012 -0.00033 -0.00752 -0.00779 -3.11947 D11 2.54112 -0.00013 -0.00067 -0.00765 -0.00827 2.53285 D12 -0.59846 -0.00001 -0.00035 -0.00692 -0.00720 -0.60566 D13 1.00181 0.00003 -0.00027 -0.00782 -0.00802 0.99379 D14 -2.47935 -0.00047 -0.00059 -0.00993 -0.01045 -2.48980 D15 -0.04432 0.00058 0.00552 0.02151 0.02695 -0.01737 D16 3.05386 0.00156 0.00831 0.03171 0.03987 3.09373 D17 -3.07473 -0.00115 -0.00298 -0.01273 -0.01571 -3.09044 D18 0.02345 -0.00017 -0.00020 -0.00252 -0.00278 0.02067 D19 -2.50808 -0.00028 -0.00018 -0.00110 -0.00127 -2.50934 D20 3.13804 -0.00005 -0.00026 -0.00064 -0.00089 3.13714 D21 2.49621 0.00021 -0.00021 -0.00060 -0.00080 2.49541 D22 0.18377 0.00001 0.00001 -0.00012 -0.00010 0.18367 D23 1.72090 -0.00022 0.00098 -0.00060 0.00039 1.72130 D24 -1.35831 0.00023 -0.00098 -0.00138 -0.00240 -1.36071 D25 0.03974 -0.00021 -0.00349 -0.00774 -0.01137 0.02837 D26 3.13426 0.00091 0.00295 0.00781 0.01065 -3.13828 D27 -3.05803 -0.00118 -0.00631 -0.01812 -0.02448 -3.08252 D28 0.03648 -0.00006 0.00012 -0.00257 -0.00247 0.03402 D29 2.48235 0.00031 0.00068 0.00785 0.00845 2.49080 D30 -2.53206 0.00018 0.00094 0.00804 0.00892 -2.52314 D31 3.11394 0.00025 0.00085 0.00803 0.00881 3.12275 D32 0.92623 0.00031 0.00126 0.00867 0.00987 0.93610 D33 -2.51047 -0.00024 -0.00159 0.00233 0.00068 -2.50979 D34 -0.66152 0.00028 0.00060 0.00722 0.00773 -0.65378 D35 -0.03131 -0.00006 0.00159 -0.00499 -0.00345 -0.03476 D36 3.08118 0.00123 0.00683 0.01879 0.02563 3.10681 D37 -3.12551 -0.00119 -0.00490 -0.02065 -0.02562 3.13206 D38 -0.01302 0.00010 0.00035 0.00313 0.00346 -0.00955 D39 -3.14032 -0.00014 -0.00084 -0.00207 -0.00295 3.13992 D40 2.50815 -0.00020 0.00008 -0.00096 -0.00088 2.50727 D41 -2.51187 -0.00009 -0.00044 -0.00096 -0.00141 -2.51327 D42 1.67392 0.00027 0.00071 0.00051 0.00123 1.67515 D43 -1.34336 -0.00005 -0.00099 -0.00170 -0.00267 -1.34604 D44 0.19187 -0.00005 -0.00051 -0.00221 -0.00274 0.18913 D45 0.02529 0.00009 -0.00137 0.00579 0.00447 0.02976 D46 3.12799 0.00117 0.00476 0.01987 0.02470 -3.13050 D47 -3.08724 -0.00121 -0.00661 -0.01794 -0.02457 -3.11181 D48 0.01545 -0.00012 -0.00048 -0.00387 -0.00434 0.01111 D49 -2.49520 -0.00038 -0.00069 -0.00198 -0.00271 -2.49792 D50 -3.13956 -0.00001 0.00006 -0.00037 -0.00031 -3.13987 D51 2.50534 0.00027 0.00065 0.00150 0.00218 2.50751 D52 -2.48869 0.00001 0.00033 0.00036 0.00068 -2.48800 D53 -0.62924 0.00014 -0.00016 -0.00034 -0.00049 -0.62973 D54 0.97270 -0.00005 0.00002 -0.00128 -0.00128 0.97142 D55 -2.51789 0.00015 -0.00016 0.00123 0.00106 -2.51683 D56 3.13641 -0.00004 0.00063 0.00253 0.00319 3.13960 D57 2.49773 0.00013 0.00057 0.00257 0.00313 2.50086 D58 -1.33456 -0.00001 -0.00002 0.00241 0.00237 -1.33219 D59 0.19435 0.00007 0.00016 0.00133 0.00149 0.19584 D60 1.70648 0.00011 0.00069 0.00027 0.00096 1.70744 Item Value Threshold Converged? Maximum Force 0.007694 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.042392 0.001800 NO RMS Displacement 0.009782 0.001200 NO Predicted change in Energy=-8.146208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002985 -0.000645 0.015682 2 6 0 -0.011677 0.032577 1.442081 3 6 0 1.168424 0.003882 2.221060 4 6 0 2.425789 -0.083375 1.536485 5 6 0 2.479953 -0.104447 0.117616 6 6 0 1.262849 -0.081020 -0.637259 7 1 0 -0.920015 0.063436 -0.544096 8 1 0 1.118995 0.075059 3.298926 9 1 0 3.342435 -0.109856 2.113269 10 1 0 3.434592 -0.137987 -0.391474 11 1 0 1.300537 -0.107428 -1.719756 12 24 0 1.140468 -1.830462 0.830445 13 6 0 -0.338747 -2.846493 1.227988 14 6 0 1.503883 -2.943073 -0.582669 15 6 0 2.143089 -2.905024 1.928859 16 8 0 2.801262 -3.572578 2.653379 17 8 0 -1.293676 -3.493587 1.489438 18 8 0 1.745016 -3.642022 -1.508422 19 17 0 -1.601537 0.223071 2.280283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426861 0.000000 3 C 2.494385 1.414309 0.000000 4 C 2.861759 2.442047 1.434302 0.000000 5 C 2.481237 2.825103 2.481194 1.420059 0.000000 6 C 1.421285 2.441511 2.861138 2.465278 1.432385 7 H 1.081382 2.184246 3.465719 3.942686 3.467828 8 H 3.468559 2.174419 1.081344 2.199775 3.464847 9 H 3.945089 3.423573 2.179652 1.083339 2.174060 10 H 3.458405 3.907401 3.461355 2.176624 1.082420 11 H 2.169514 3.426182 3.944601 3.445268 2.183338 12 Cr 2.303462 2.274303 2.302045 2.280977 2.298146 13 C 3.112124 2.905487 3.373780 3.920797 4.086174 14 C 3.356874 3.905257 4.081418 3.676764 3.082355 15 C 4.083590 3.675524 3.081735 2.862792 3.352210 16 O 5.248477 4.730435 3.955266 3.682794 4.308279 17 O 4.006735 3.752279 4.339296 5.046402 5.254374 18 O 4.314765 5.029326 5.247296 4.732746 3.962142 19 Cl 2.784413 1.807353 2.779250 4.106884 4.630654 6 7 8 9 10 6 C 0.000000 7 H 2.189622 0.000000 8 H 3.941904 4.350462 0.000000 9 H 3.448320 5.025943 2.526591 0.000000 10 H 2.186349 4.361934 4.361930 2.506596 0.000000 11 H 1.083475 2.518378 5.025279 4.342975 2.513853 12 Cr 2.286849 3.117981 3.118472 3.074863 3.101703 13 C 3.700283 3.456276 3.866427 4.671617 4.919019 14 C 2.872704 3.862107 4.931940 4.321512 3.410674 15 C 3.915965 4.930504 3.436095 3.047196 3.835155 16 O 5.038451 6.106747 4.068416 3.546129 4.633428 17 O 4.764900 4.114279 4.672308 5.773415 6.095440 18 O 3.697587 4.665055 6.108944 5.305148 4.047283 19 Cl 4.099906 2.909823 2.908752 4.957983 5.712376 11 12 13 14 15 11 H 0.000000 12 Cr 3.081882 0.000000 13 C 4.344989 1.838052 0.000000 14 C 3.061896 1.834902 2.585168 0.000000 15 C 4.674273 1.834788 2.579565 2.591872 0.000000 16 O 5.777868 3.019320 3.524003 3.542806 1.184800 17 O 5.338065 3.020813 1.182783 3.524632 3.514378 18 O 3.568695 3.019525 3.530280 1.184776 3.537871 19 Cl 4.952936 3.719895 3.481980 5.278693 4.891902 16 17 18 19 16 O 0.000000 17 O 4.257877 0.000000 18 O 4.294307 4.271164 0.000000 19 Cl 5.825015 3.812317 6.363383 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.164108 -0.906217 -1.243287 2 6 0 1.679714 -0.445535 0.004853 3 6 0 1.168426 -0.877000 1.250923 4 6 0 0.071395 -1.800970 1.245700 5 6 0 -0.458570 -2.291778 0.023075 6 6 0 0.080941 -1.826125 -1.219431 7 1 0 1.609483 -0.582396 -2.173969 8 1 0 1.614362 -0.539109 2.176274 9 1 0 -0.338226 -2.142515 2.188664 10 1 0 -1.265311 -3.013421 0.028790 11 1 0 -0.328181 -2.190901 -2.154030 12 24 0 -0.549622 0.004423 -0.002399 13 6 0 -0.168530 1.765553 -0.365200 14 6 0 -2.028206 0.119453 -1.082871 15 6 0 -1.560170 0.544093 1.430777 16 8 0 -2.196280 0.872108 2.374981 17 8 0 0.085200 2.897694 -0.595099 18 8 0 -2.978162 0.171285 -1.788981 19 17 0 3.112828 0.655569 -0.011917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7592807 0.5008809 0.4535528 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 927.0162509106 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= 3403 NPrTT= 25571 LenC2= 3354 LenP2D= 16784. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -672.822287568 A.U. after 17 cycles Convg = 0.4916D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3354 LenP2D= 16784. 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 6 0.002582537 0.001470535 0.000710282 2 6 -0.002684387 0.003373252 0.001684543 3 6 0.000845138 0.001811346 -0.002484996 4 6 -0.000583849 0.001900452 -0.000347276 5 6 -0.000415510 0.002078819 0.000324466 6 6 -0.000043899 0.001632386 0.000624120 7 1 -0.000474614 -0.001291760 -0.000389454 8 1 0.000075192 -0.001271876 0.000630432 9 1 0.000122912 -0.000972920 0.000344369 10 1 0.000287511 -0.001277747 -0.000137398 11 1 -0.000213277 -0.000995451 -0.000268703 12 24 0.001006494 -0.004022721 -0.001203413 13 6 0.001880247 0.001140573 -0.000412478 14 6 -0.000502410 0.000859041 0.002384906 15 6 -0.001414061 0.000964011 -0.001054463 16 8 0.001699642 -0.001657829 0.001416014 17 8 -0.002463822 -0.001716198 0.000521375 18 8 0.000616070 -0.001610039 -0.002482846 19 17 -0.000319915 -0.000413874 0.000140520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004022721 RMS 0.001459247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003043229 RMS 0.000615083 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.19D+00 RLast= 1.41D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02043 0.02245 0.02428 0.02508 0.02697 Eigenvalues --- 0.02754 0.02804 0.02886 0.03330 0.03520 Eigenvalues --- 0.03605 0.03669 0.04088 0.04185 0.04616 Eigenvalues --- 0.05168 0.05535 0.06172 0.08559 0.08846 Eigenvalues --- 0.09362 0.14627 0.14946 0.15124 0.17701 Eigenvalues --- 0.18381 0.18578 0.18737 0.19097 0.19846 Eigenvalues --- 0.23130 0.24981 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25078 0.31766 0.31858 0.32870 Eigenvalues --- 0.33941 0.33995 0.34101 0.34109 0.35434 Eigenvalues --- 0.36386 0.36516 0.37337 1.03996 1.04384 Eigenvalues --- 1.155961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80293220D-04. Quartic linear search produced a step of 0.38715. Iteration 1 RMS(Cart)= 0.00680395 RMS(Int)= 0.00011099 Iteration 2 RMS(Cart)= 0.00008144 RMS(Int)= 0.00007611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69638 0.00014 0.00015 0.00094 0.00120 2.69757 R2 2.68584 -0.00048 -0.00026 -0.00013 -0.00037 2.68547 R3 2.04352 0.00053 0.00006 0.00060 0.00067 2.04418 R4 4.35291 0.00043 -0.00049 0.00428 0.00372 4.35664 R5 2.67266 0.00003 0.00066 0.00009 0.00084 2.67350 R6 4.29781 0.00235 0.01694 0.02287 0.03990 4.33771 R7 3.41540 0.00030 -0.01958 0.00734 -0.01224 3.40317 R8 2.71044 -0.00063 -0.00084 -0.00018 -0.00098 2.70946 R9 2.04344 0.00054 0.00004 0.00065 0.00070 2.04414 R10 4.35023 0.00081 0.00111 0.01000 0.01105 4.36129 R11 2.68352 -0.00041 -0.00060 -0.00043 -0.00105 2.68247 R12 2.04721 0.00031 -0.00024 0.00003 -0.00021 2.04700 R13 4.31042 0.00059 0.00083 0.00478 0.00555 4.31598 R14 2.70682 -0.00031 -0.00111 -0.00011 -0.00126 2.70555 R15 2.04548 0.00036 -0.00015 0.00017 0.00003 2.04550 R16 4.34287 0.00048 0.00149 0.00459 0.00612 4.34899 R17 2.04747 0.00029 -0.00026 -0.00006 -0.00032 2.04715 R18 4.32152 0.00026 -0.00098 0.00061 -0.00043 4.32109 R19 3.47341 0.00081 -0.00819 0.00648 -0.00171 3.47170 R20 3.46746 0.00055 -0.00841 0.00480 -0.00361 3.46385 R21 3.46725 0.00078 -0.00768 0.00599 -0.00170 3.46555 R22 2.23514 0.00304 -0.00101 0.00277 0.00176 2.23690 R23 2.23890 0.00302 -0.00097 0.00281 0.00184 2.24074 R24 2.23895 0.00274 -0.00105 0.00252 0.00147 2.24042 A1 2.05972 0.00076 0.00426 0.00332 0.00759 2.06731 A2 2.10288 -0.00062 -0.00162 -0.00104 -0.00244 2.10045 A3 2.12015 -0.00013 -0.00247 -0.00208 -0.00488 2.11528 A4 2.28057 -0.00089 -0.00903 -0.01162 -0.02082 2.25975 A5 2.14309 -0.00132 -0.00630 -0.00539 -0.01190 2.13119 A6 2.06589 0.00066 0.00356 0.00298 0.00629 2.07218 A7 2.07224 0.00071 0.00397 0.00316 0.00693 2.07917 A8 2.28722 -0.00035 -0.00560 -0.00409 -0.00965 2.27757 A9 2.05988 0.00081 0.00401 0.00320 0.00720 2.06708 A10 2.10544 -0.00064 -0.00122 -0.00088 -0.00190 2.10355 A11 2.11745 -0.00015 -0.00262 -0.00208 -0.00501 2.11244 A12 2.28370 -0.00080 -0.00890 -0.01087 -0.01993 2.26377 A13 2.10741 0.00000 -0.00027 0.00067 0.00041 2.10782 A14 2.08188 0.00004 0.00031 -0.00151 -0.00128 2.08060 A15 2.09362 -0.00003 0.00022 0.00102 0.00111 2.09473 A16 2.24320 -0.00081 -0.00845 -0.00985 -0.01833 2.22487 A17 2.08738 -0.00018 -0.00087 -0.00203 -0.00297 2.08441 A18 2.09906 0.00009 0.00048 0.00095 0.00130 2.10036 A19 2.09675 0.00010 0.00053 0.00108 0.00142 2.09817 A20 2.26095 -0.00090 -0.00938 -0.01154 -0.02090 2.24005 A21 2.10833 -0.00007 -0.00063 0.00025 -0.00037 2.10796 A22 2.08426 0.00012 0.00053 -0.00130 -0.00087 2.08339 A23 2.09044 -0.00005 0.00029 0.00118 0.00138 2.09183 A24 2.24521 -0.00090 -0.00867 -0.01053 -0.01923 2.22597 A25 1.14470 -0.00061 -0.00209 -0.00376 -0.00589 1.13881 A26 1.34827 -0.00058 -0.00153 -0.00299 -0.00454 1.34373 A27 1.13900 -0.00035 -0.00070 -0.00127 -0.00197 1.13703 A28 1.68928 0.00031 0.00034 0.00058 0.00091 1.69019 A29 1.88292 0.00042 0.00097 0.00202 0.00304 1.88595 A30 2.81404 -0.00012 -0.00063 -0.00078 -0.00144 2.81261 A31 1.13160 -0.00027 -0.00111 -0.00287 -0.00399 1.12761 A32 1.33198 -0.00019 -0.00102 -0.00242 -0.00345 1.32854 A33 1.12968 -0.00017 -0.00071 -0.00197 -0.00271 1.12697 A34 1.55775 0.00016 0.00078 0.00183 0.00261 1.56037 A35 2.50506 0.00021 -0.00009 0.00051 0.00042 2.50548 A36 2.20879 0.00011 0.00058 0.00101 0.00161 2.21040 A37 1.13937 -0.00044 -0.00082 -0.00205 -0.00286 1.13651 A38 1.34639 -0.00058 -0.00127 -0.00305 -0.00432 1.34206 A39 1.89609 0.00033 0.00048 0.00113 0.00158 1.89767 A40 2.81140 -0.00019 -0.00029 -0.00089 -0.00117 2.81024 A41 1.66936 0.00049 0.00147 0.00298 0.00446 1.67381 A42 1.14017 -0.00037 -0.00071 -0.00168 -0.00241 1.13776 A43 2.51483 0.00008 0.00013 0.00001 0.00014 2.51497 A44 2.20336 0.00011 0.00047 0.00088 0.00136 2.20472 A45 1.52613 0.00044 0.00079 0.00198 0.00277 1.52890 A46 2.82826 -0.00004 -0.00036 -0.00070 -0.00107 2.82720 A47 1.67206 0.00025 0.00052 0.00114 0.00167 1.67373 A48 1.88288 0.00022 0.00015 0.00043 0.00057 1.88345 A49 2.22025 0.00008 -0.00007 -0.00027 -0.00033 2.21992 A50 1.52978 0.00038 0.00040 0.00150 0.00193 1.53172 A51 2.50312 0.00009 -0.00023 -0.00004 -0.00028 2.50284 A52 1.56157 -0.00018 -0.00052 -0.00073 -0.00126 1.56032 A53 1.55735 -0.00017 0.00027 0.00029 0.00058 1.55792 A54 1.56849 -0.00033 -0.00046 -0.00144 -0.00192 1.56657 A55 3.13434 0.00018 0.00111 0.00052 0.00163 3.13597 A56 3.12149 -0.00047 -0.00141 -0.00182 -0.00324 3.11825 A57 3.11541 0.00016 0.00095 0.00043 0.00137 3.11679 A58 3.14543 -0.00024 -0.00059 -0.00099 -0.00159 3.14384 A59 3.13578 0.00001 -0.00018 0.00013 -0.00004 3.13573 A60 3.13227 0.00060 0.00165 0.00238 0.00402 3.13629 D1 0.01255 -0.00025 -0.01006 -0.00856 -0.01854 -0.00599 D2 3.08585 0.00054 0.00642 0.00463 0.01103 3.09688 D3 -3.09816 -0.00081 -0.01513 -0.01607 -0.03106 -3.12922 D4 -0.02486 -0.00003 0.00135 -0.00288 -0.00150 -0.02635 D5 -0.01841 0.00007 0.00361 0.00320 0.00692 -0.01149 D6 -3.14140 -0.00049 -0.00418 -0.00474 -0.00883 3.13296 D7 3.09198 0.00064 0.00877 0.01081 0.01960 3.11158 D8 -0.03101 0.00007 0.00097 0.00287 0.00385 -0.02716 D9 -2.48054 -0.00023 -0.00320 -0.00380 -0.00691 -2.48745 D10 -3.11947 -0.00007 -0.00302 -0.00296 -0.00592 -3.12539 D11 2.53285 -0.00005 -0.00320 -0.00314 -0.00629 2.52657 D12 -0.60566 0.00001 -0.00279 -0.00275 -0.00546 -0.61113 D13 0.99379 -0.00003 -0.00310 -0.00308 -0.00611 0.98768 D14 -2.48980 -0.00025 -0.00404 -0.00468 -0.00866 -2.49846 D15 -0.01737 0.00023 0.01043 0.00803 0.01838 0.00100 D16 3.09373 0.00083 0.01543 0.01702 0.03231 3.12604 D17 -3.09044 -0.00055 -0.00608 -0.00520 -0.01127 -3.10171 D18 0.02067 0.00005 -0.00108 0.00379 0.00266 0.02333 D19 -2.50934 -0.00018 -0.00049 -0.00071 -0.00119 -2.51053 D20 3.13714 -0.00001 -0.00035 -0.00026 -0.00060 3.13655 D21 2.49541 0.00009 -0.00031 -0.00045 -0.00074 2.49467 D22 0.18367 0.00002 -0.00004 0.00017 0.00014 0.18381 D23 1.72130 -0.00007 0.00015 0.00138 0.00154 1.72284 D24 -1.36071 0.00012 -0.00093 -0.00152 -0.00247 -1.36318 D25 0.02837 -0.00005 -0.00440 -0.00213 -0.00664 0.02173 D26 -3.13828 0.00052 0.00412 0.00585 0.00987 -3.12841 D27 -3.08252 -0.00065 -0.00948 -0.01120 -0.02071 -3.10323 D28 0.03402 -0.00008 -0.00096 -0.00323 -0.00419 0.02982 D29 2.49080 0.00017 0.00327 0.00311 0.00630 2.49710 D30 -2.52314 0.00012 0.00345 0.00361 0.00701 -2.51614 D31 3.12275 0.00010 0.00341 0.00317 0.00652 3.12927 D32 0.93610 0.00018 0.00382 0.00426 0.00802 0.94412 D33 -2.50979 -0.00010 0.00026 -0.00084 -0.00061 -2.51041 D34 -0.65378 0.00016 0.00299 0.00282 0.00572 -0.64806 D35 -0.03476 -0.00009 -0.00133 -0.00275 -0.00411 -0.03887 D36 3.10681 0.00065 0.00992 0.00995 0.01989 3.12670 D37 3.13206 -0.00066 -0.00992 -0.01074 -0.02072 3.11134 D38 -0.00955 0.00007 0.00134 0.00195 0.00328 -0.00628 D39 3.13992 -0.00013 -0.00114 -0.00301 -0.00418 3.13574 D40 2.50727 -0.00015 -0.00034 -0.00174 -0.00207 2.50519 D41 -2.51327 -0.00013 -0.00054 -0.00248 -0.00303 -2.51631 D42 1.67515 0.00019 0.00048 0.00022 0.00070 1.67586 D43 -1.34604 -0.00002 -0.00103 -0.00264 -0.00367 -1.34971 D44 0.18913 -0.00011 -0.00106 -0.00304 -0.00412 0.18502 D45 0.02976 0.00008 0.00173 0.00220 0.00395 0.03371 D46 -3.13050 0.00065 0.00956 0.01014 0.01975 -3.11075 D47 -3.11181 -0.00066 -0.00951 -0.01048 -0.02001 -3.13183 D48 0.01111 -0.00008 -0.00168 -0.00254 -0.00421 0.00689 D49 -2.49792 -0.00022 -0.00105 -0.00145 -0.00254 -2.50046 D50 -3.13987 -0.00004 -0.00012 -0.00030 -0.00042 -3.14029 D51 2.50751 0.00021 0.00084 0.00175 0.00260 2.51011 D52 -2.48800 -0.00001 0.00026 -0.00019 0.00006 -2.48794 D53 -0.62973 0.00014 -0.00019 0.00031 0.00012 -0.62961 D54 0.97142 -0.00010 -0.00049 -0.00079 -0.00130 0.97012 D55 -2.51683 0.00003 0.00041 0.00138 0.00179 -2.51504 D56 3.13960 0.00005 0.00124 0.00312 0.00437 -3.13921 D57 2.50086 0.00016 0.00121 0.00344 0.00465 2.50550 D58 -1.33219 0.00004 0.00092 0.00234 0.00324 -1.32896 D59 0.19584 0.00010 0.00058 0.00258 0.00315 0.19899 D60 1.70744 0.00005 0.00037 0.00219 0.00257 1.71001 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.039318 0.001800 NO RMS Displacement 0.006827 0.001200 NO Predicted change in Energy=-2.358379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004389 0.005143 0.019774 2 6 0 -0.018200 0.053384 1.446274 3 6 0 1.166322 0.014008 2.218859 4 6 0 2.423963 -0.076057 1.536241 5 6 0 2.480516 -0.098111 0.118035 6 6 0 1.262952 -0.077822 -0.634920 7 1 0 -0.918270 0.048667 -0.543215 8 1 0 1.120211 0.066618 3.298307 9 1 0 3.338085 -0.119468 2.115793 10 1 0 3.434581 -0.152374 -0.390372 11 1 0 1.297107 -0.123401 -1.716726 12 24 0 1.141668 -1.829199 0.830209 13 6 0 -0.336487 -2.845948 1.225665 14 6 0 1.505239 -2.941271 -0.580808 15 6 0 2.144982 -2.904284 1.925975 16 8 0 2.805984 -3.574932 2.646325 17 8 0 -1.291502 -3.495782 1.484206 18 8 0 1.747121 -3.638114 -1.509196 19 17 0 -1.604037 0.228971 2.281409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427495 0.000000 3 C 2.487196 1.414754 0.000000 4 C 2.856678 2.447245 1.433785 0.000000 5 C 2.480227 2.833858 2.480552 1.419504 0.000000 6 C 1.421088 2.447434 2.856891 2.462090 1.431718 7 H 1.081734 2.183625 3.460604 3.938301 3.465623 8 H 3.463758 2.173978 1.081713 2.196589 3.462903 9 H 3.939842 3.426774 2.178300 1.083228 2.174147 10 H 3.458215 3.916286 3.461324 2.176926 1.082433 11 H 2.168657 3.430139 3.940154 3.442940 2.183448 12 Cr 2.305432 2.295419 2.307893 2.283916 2.301385 13 C 3.114336 2.925081 3.379973 3.922861 4.088148 14 C 3.360744 3.924014 4.084932 3.679049 3.085953 15 C 4.084177 3.695574 3.091922 2.868552 3.354972 16 O 5.250204 4.751927 3.968842 3.690576 4.311202 17 O 4.010033 3.770850 4.347325 5.049941 5.257253 18 O 4.318355 5.047606 5.251068 4.735088 3.964515 19 Cl 2.784264 1.800878 2.779391 4.107689 4.633654 6 7 8 9 10 6 C 0.000000 7 H 2.186810 0.000000 8 H 3.938466 4.348910 0.000000 9 H 3.445915 5.021468 2.520304 0.000000 10 H 2.186626 4.360170 4.360117 2.508238 0.000000 11 H 1.083304 2.512892 5.021748 4.342097 2.515720 12 Cr 2.286621 3.107413 3.112249 3.065967 3.091765 13 C 3.698986 3.441831 3.860163 4.661383 4.907939 14 C 2.874190 3.848965 4.923736 4.312023 3.396553 15 C 3.914722 4.919383 3.429243 3.035576 3.821196 16 O 5.037588 6.097024 4.065440 3.536216 4.618502 17 O 4.764281 4.100348 4.668835 5.764674 6.085086 18 O 3.697899 4.650783 6.101651 5.296469 4.031088 19 Cl 4.101064 2.912265 2.912382 4.957158 5.715900 11 12 13 14 15 11 H 0.000000 12 Cr 3.069330 0.000000 13 C 4.328805 1.837145 0.000000 14 C 3.045328 1.832990 2.581546 0.000000 15 C 4.660630 1.833889 2.579055 2.587392 0.000000 16 O 5.764199 3.019240 3.524885 3.536644 1.185579 17 O 5.321636 3.020848 1.183715 3.520443 3.514889 18 O 3.549478 3.018536 3.528231 1.185750 3.535139 19 Cl 4.952362 3.725714 3.489472 5.283022 4.898854 16 17 18 19 16 O 0.000000 17 O 4.259833 0.000000 18 O 4.288769 4.267779 0.000000 19 Cl 5.835335 3.821910 6.368148 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.168930 -0.899083 -1.242572 2 6 0 1.698801 -0.448660 0.004062 3 6 0 1.176018 -0.883830 1.244567 4 6 0 0.079692 -1.807817 1.237019 5 6 0 -0.450973 -2.295041 0.013909 6 6 0 0.086359 -1.819530 -1.225034 7 1 0 1.598137 -0.556579 -2.174570 8 1 0 1.606647 -0.537014 2.174288 9 1 0 -0.338386 -2.139746 2.179578 10 1 0 -1.269754 -3.003032 0.016583 11 1 0 -0.332569 -2.164949 -2.162442 12 24 0 -0.551516 0.004093 -0.001863 13 6 0 -0.176375 1.766860 -0.358271 14 6 0 -2.029265 0.120597 -1.080073 15 6 0 -1.565175 0.534227 1.431526 16 8 0 -2.207507 0.855772 2.374720 17 8 0 0.071915 2.901653 -0.585818 18 8 0 -2.979176 0.170445 -1.788019 19 17 0 3.115435 0.663164 -0.008623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7598438 0.4998205 0.4523321 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 926.5530810346 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= 3403 NPrTT= 25571 LenC2= 3353 LenP2D= 16779. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822588285 A.U. after 16 cycles Convg = 0.9988D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3353 LenP2D= 16779. 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 6 0.000242491 0.001297949 0.000332654 2 6 0.001778599 0.000732510 -0.000591652 3 6 -0.000365305 0.001623879 -0.000424441 4 6 -0.000384063 0.000812252 -0.000609271 5 6 -0.000226109 0.001200509 0.000286818 6 6 0.000074061 0.000739172 0.000677633 7 1 -0.000362943 -0.000543833 -0.000285213 8 1 0.000046193 -0.000489484 0.000480812 9 1 0.000207661 -0.000353265 0.000350543 10 1 0.000291950 -0.000473634 -0.000150682 11 1 -0.000170686 -0.000378402 -0.000352882 12 24 0.000507981 -0.002239925 -0.000707538 13 6 0.000682642 0.000319270 -0.000142247 14 6 -0.000108501 0.000297848 0.001125256 15 6 -0.000711530 0.000211977 -0.000438844 16 8 0.001055429 -0.000963211 0.000860056 17 8 -0.001410293 -0.000919927 0.000291693 18 8 0.000348364 -0.001023591 -0.001480696 19 17 -0.001495941 0.000149907 0.000778002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239925 RMS 0.000782752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001832022 RMS 0.000383435 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.28D+00 RLast= 1.05D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02070 0.02146 0.02366 0.02560 0.02664 Eigenvalues --- 0.02776 0.02854 0.02895 0.03163 0.03424 Eigenvalues --- 0.03538 0.03714 0.03997 0.04104 0.04608 Eigenvalues --- 0.05175 0.05488 0.06193 0.08276 0.08677 Eigenvalues --- 0.09327 0.14667 0.15029 0.15126 0.18262 Eigenvalues --- 0.18432 0.18576 0.18735 0.19107 0.20600 Eigenvalues --- 0.22650 0.24912 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25061 0.31782 0.31792 0.32890 Eigenvalues --- 0.33941 0.34001 0.34100 0.34109 0.35114 Eigenvalues --- 0.36368 0.36515 0.37389 1.03995 1.04371 Eigenvalues --- 1.075931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.79420302D-05. Quartic linear search produced a step of 0.47659. Iteration 1 RMS(Cart)= 0.00453568 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00003568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69757 -0.00018 0.00057 -0.00045 0.00015 2.69773 R2 2.68547 -0.00016 -0.00018 0.00027 0.00009 2.68555 R3 2.04418 0.00044 0.00032 0.00102 0.00134 2.04552 R4 4.35664 0.00065 0.00177 0.00697 0.00874 4.36537 R5 2.67350 -0.00041 0.00040 -0.00115 -0.00073 2.67277 R6 4.33771 0.00094 0.01902 0.00617 0.02523 4.36294 R7 3.40317 0.00169 -0.00583 0.00816 0.00233 3.40549 R8 2.70946 -0.00012 -0.00047 0.00051 0.00006 2.70952 R9 2.04414 0.00045 0.00033 0.00108 0.00141 2.04555 R10 4.36129 0.00094 0.00527 0.01092 0.01618 4.37746 R11 2.68247 -0.00022 -0.00050 0.00005 -0.00047 2.68200 R12 2.04700 0.00038 -0.00010 0.00102 0.00092 2.04793 R13 4.31598 0.00051 0.00265 0.00458 0.00721 4.32318 R14 2.70555 -0.00008 -0.00060 0.00048 -0.00015 2.70541 R15 2.04550 0.00035 0.00001 0.00087 0.00089 2.04639 R16 4.34899 0.00039 0.00292 0.00404 0.00698 4.35596 R17 2.04715 0.00036 -0.00015 0.00100 0.00084 2.04799 R18 4.32109 0.00028 -0.00021 0.00258 0.00234 4.32343 R19 3.47170 0.00095 -0.00082 0.00374 0.00292 3.47462 R20 3.46385 0.00076 -0.00172 0.00287 0.00115 3.46500 R21 3.46555 0.00088 -0.00081 0.00331 0.00250 3.46805 R22 2.23690 0.00171 0.00084 0.00085 0.00169 2.23859 R23 2.24074 0.00183 0.00088 0.00104 0.00192 2.24266 R24 2.24042 0.00166 0.00070 0.00091 0.00161 2.24203 A1 2.06731 -0.00006 0.00362 -0.00153 0.00209 2.06940 A2 2.10045 0.00005 -0.00116 0.00120 0.00016 2.10060 A3 2.11528 0.00002 -0.00232 0.00039 -0.00213 2.11315 A4 2.25975 -0.00036 -0.00992 -0.00343 -0.01342 2.24633 A5 2.13119 0.00009 -0.00567 0.00238 -0.00337 2.12783 A6 2.07218 -0.00006 0.00300 -0.00128 0.00163 2.07381 A7 2.07917 -0.00003 0.00330 -0.00120 0.00205 2.08122 A8 2.27757 -0.00016 -0.00460 0.00035 -0.00423 2.27334 A9 2.06708 -0.00002 0.00343 -0.00147 0.00195 2.06903 A10 2.10355 0.00001 -0.00090 0.00127 0.00044 2.10399 A11 2.11244 0.00002 -0.00239 0.00028 -0.00228 2.11016 A12 2.26377 -0.00028 -0.00950 -0.00260 -0.01216 2.25161 A13 2.10782 0.00006 0.00020 0.00047 0.00068 2.10850 A14 2.08060 -0.00007 -0.00061 -0.00122 -0.00185 2.07875 A15 2.09473 0.00001 0.00053 0.00074 0.00121 2.09594 A16 2.22487 -0.00036 -0.00873 -0.00224 -0.01098 2.21389 A17 2.08441 -0.00011 -0.00141 -0.00035 -0.00181 2.08260 A18 2.10036 0.00005 0.00062 0.00016 0.00071 2.10107 A19 2.09817 0.00006 0.00068 0.00013 0.00070 2.09887 A20 2.24005 -0.00042 -0.00996 -0.00305 -0.01300 2.22705 A21 2.10796 0.00005 -0.00017 0.00043 0.00026 2.10823 A22 2.08339 -0.00005 -0.00042 -0.00115 -0.00161 2.08178 A23 2.09183 0.00000 0.00066 0.00072 0.00134 2.09317 A24 2.22597 -0.00042 -0.00917 -0.00271 -0.01190 2.21408 A25 1.13881 -0.00034 -0.00281 -0.00217 -0.00497 1.13384 A26 1.34373 -0.00034 -0.00216 -0.00186 -0.00403 1.33970 A27 1.13703 -0.00019 -0.00094 -0.00128 -0.00222 1.13481 A28 1.69019 0.00012 0.00043 0.00025 0.00068 1.69087 A29 1.88595 0.00029 0.00145 0.00132 0.00277 1.88873 A30 2.81261 -0.00002 -0.00068 -0.00044 -0.00113 2.81147 A31 1.12761 -0.00035 -0.00190 -0.00228 -0.00417 1.12344 A32 1.32854 -0.00034 -0.00164 -0.00251 -0.00414 1.32439 A33 1.12697 -0.00028 -0.00129 -0.00190 -0.00320 1.12377 A34 1.56037 0.00027 0.00125 0.00139 0.00262 1.56299 A35 2.50548 0.00015 0.00020 0.00052 0.00071 2.50619 A36 2.21040 0.00013 0.00077 0.00061 0.00139 2.21179 A37 1.13651 -0.00025 -0.00136 -0.00189 -0.00324 1.13327 A38 1.34206 -0.00035 -0.00206 -0.00220 -0.00427 1.33780 A39 1.89767 0.00015 0.00075 0.00071 0.00145 1.89911 A40 2.81024 -0.00003 -0.00056 -0.00098 -0.00153 2.80871 A41 1.67381 0.00033 0.00212 0.00173 0.00384 1.67765 A42 1.13776 -0.00023 -0.00115 -0.00106 -0.00223 1.13552 A43 2.51497 0.00003 0.00007 -0.00029 -0.00022 2.51475 A44 2.20472 0.00012 0.00065 0.00033 0.00099 2.20570 A45 1.52890 0.00031 0.00132 0.00122 0.00254 1.53144 A46 2.82720 -0.00007 -0.00051 -0.00103 -0.00154 2.82566 A47 1.67373 0.00022 0.00079 0.00091 0.00171 1.67544 A48 1.88345 0.00016 0.00027 0.00059 0.00085 1.88430 A49 2.21992 0.00000 -0.00016 -0.00043 -0.00058 2.21934 A50 1.53172 0.00031 0.00092 0.00120 0.00213 1.53385 A51 2.50284 0.00009 -0.00014 0.00019 0.00004 2.50288 A52 1.56032 -0.00014 -0.00060 0.00005 -0.00055 1.55976 A53 1.55792 -0.00009 0.00028 0.00028 0.00056 1.55849 A54 1.56657 -0.00027 -0.00092 -0.00105 -0.00197 1.56461 A55 3.13597 -0.00002 0.00078 -0.00024 0.00053 3.13651 A56 3.11825 -0.00016 -0.00154 -0.00025 -0.00180 3.11646 A57 3.11679 -0.00002 0.00065 -0.00023 0.00042 3.11721 A58 3.14384 -0.00016 -0.00076 -0.00053 -0.00128 3.14256 A59 3.13573 0.00005 -0.00002 0.00024 0.00022 3.13595 A60 3.13629 0.00036 0.00192 0.00121 0.00313 3.13942 D1 -0.00599 -0.00002 -0.00883 0.00268 -0.00612 -0.01211 D2 3.09688 0.00009 0.00525 -0.00049 0.00476 3.10164 D3 -3.12922 -0.00025 -0.01480 -0.00142 -0.01618 3.13779 D4 -0.02635 -0.00014 -0.00071 -0.00459 -0.00529 -0.03165 D5 -0.01149 -0.00001 0.00330 -0.00192 0.00141 -0.01009 D6 3.13296 -0.00017 -0.00421 -0.00176 -0.00593 3.12703 D7 3.11158 0.00022 0.00934 0.00222 0.01156 3.12314 D8 -0.02716 0.00006 0.00184 0.00239 0.00423 -0.02293 D9 -2.48745 -0.00009 -0.00329 -0.00080 -0.00404 -2.49148 D10 -3.12539 -0.00001 -0.00282 0.00005 -0.00273 -3.12812 D11 2.52657 0.00002 -0.00300 0.00021 -0.00276 2.52381 D12 -0.61113 0.00003 -0.00260 -0.00009 -0.00265 -0.61378 D13 0.98768 -0.00003 -0.00291 0.00022 -0.00265 0.98503 D14 -2.49846 -0.00004 -0.00413 -0.00129 -0.00538 -2.50384 D15 0.00100 -0.00001 0.00876 -0.00367 0.00506 0.00606 D16 3.12604 0.00025 0.01540 0.00177 0.01713 -3.14001 D17 -3.10171 -0.00011 -0.00537 -0.00049 -0.00586 -3.10758 D18 0.02333 0.00015 0.00127 0.00496 0.00621 0.02954 D19 -2.51053 -0.00007 -0.00056 -0.00018 -0.00074 -2.51127 D20 3.13655 -0.00001 -0.00028 -0.00011 -0.00039 3.13616 D21 2.49467 -0.00003 -0.00035 -0.00042 -0.00075 2.49392 D22 0.18381 0.00002 0.00007 0.00015 0.00022 0.18403 D23 1.72284 0.00015 0.00074 0.00208 0.00281 1.72565 D24 -1.36318 -0.00006 -0.00118 -0.00121 -0.00239 -1.36557 D25 0.02173 0.00007 -0.00317 0.00396 0.00076 0.02249 D26 -3.12841 0.00019 0.00471 0.00290 0.00756 -3.12084 D27 -3.10323 -0.00019 -0.00987 -0.00152 -0.01139 -3.11462 D28 0.02982 -0.00007 -0.00200 -0.00259 -0.00458 0.02524 D29 2.49710 0.00004 0.00300 0.00032 0.00328 2.50038 D30 -2.51614 0.00002 0.00334 0.00022 0.00353 -2.51261 D31 3.12927 0.00000 0.00311 0.00008 0.00315 3.13242 D32 0.94412 0.00009 0.00382 0.00112 0.00490 0.94902 D33 -2.51041 -0.00005 -0.00029 -0.00080 -0.00109 -2.51150 D34 -0.64806 0.00006 0.00272 0.00016 0.00283 -0.64524 D35 -0.03887 -0.00010 -0.00196 -0.00328 -0.00524 -0.04411 D36 3.12670 0.00017 0.00948 -0.00030 0.00919 3.13589 D37 3.11134 -0.00022 -0.00988 -0.00220 -0.01210 3.09924 D38 -0.00628 0.00004 0.00156 0.00078 0.00233 -0.00394 D39 3.13574 -0.00011 -0.00199 -0.00114 -0.00314 3.13260 D40 2.50519 0.00000 -0.00099 -0.00022 -0.00121 2.50399 D41 -2.51631 -0.00014 -0.00145 -0.00128 -0.00273 -2.51904 D42 1.67586 0.00017 0.00034 0.00095 0.00128 1.67714 D43 -1.34971 0.00000 -0.00175 -0.00083 -0.00259 -1.35230 D44 0.18502 -0.00012 -0.00196 -0.00126 -0.00323 0.18179 D45 0.03371 0.00007 0.00188 0.00225 0.00414 0.03785 D46 -3.11075 0.00022 0.00941 0.00208 0.01151 -3.09924 D47 -3.13183 -0.00020 -0.00954 -0.00073 -0.01028 3.14108 D48 0.00689 -0.00004 -0.00201 -0.00090 -0.00290 0.00400 D49 -2.50046 -0.00010 -0.00121 -0.00044 -0.00167 -2.50213 D50 -3.14029 -0.00003 -0.00020 -0.00006 -0.00026 -3.14054 D51 2.51011 0.00014 0.00124 0.00097 0.00220 2.51231 D52 -2.48794 -0.00005 0.00003 -0.00143 -0.00139 -2.48933 D53 -0.62961 0.00012 0.00006 0.00064 0.00069 -0.62892 D54 0.97012 -0.00008 -0.00062 -0.00010 -0.00073 0.96939 D55 -2.51504 -0.00010 0.00085 -0.00014 0.00072 -2.51432 D56 -3.13921 0.00008 0.00208 0.00105 0.00313 -3.13608 D57 2.50550 0.00013 0.00221 0.00148 0.00369 2.50919 D58 -1.32896 0.00002 0.00154 0.00037 0.00190 -1.32706 D59 0.19899 0.00008 0.00150 0.00137 0.00286 0.20186 D60 1.71001 0.00003 0.00122 0.00121 0.00244 1.71245 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.023655 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-7.401830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004428 0.010307 0.021856 2 6 0 -0.020124 0.065902 1.448138 3 6 0 1.165208 0.023380 2.218608 4 6 0 2.422815 -0.070979 1.536438 5 6 0 2.480758 -0.093385 0.118544 6 6 0 1.262587 -0.075557 -0.633343 7 1 0 -0.918574 0.041197 -0.542764 8 1 0 1.120761 0.065589 3.299329 9 1 0 3.335492 -0.123778 2.118396 10 1 0 3.434719 -0.159503 -0.389651 11 1 0 1.294003 -0.132134 -1.715159 12 24 0 1.142673 -1.830378 0.829713 13 6 0 -0.336716 -2.848613 1.223911 14 6 0 1.507582 -2.943262 -0.581106 15 6 0 2.147550 -2.907358 1.924402 16 8 0 2.811228 -3.580122 2.641716 17 8 0 -1.292530 -3.499742 1.480330 18 8 0 1.750335 -3.639296 -1.511170 19 17 0 -1.607571 0.237760 2.283645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427577 0.000000 3 C 2.484613 1.414370 0.000000 4 C 2.854674 2.448363 1.433818 0.000000 5 C 2.480386 2.836830 2.480842 1.419254 0.000000 6 C 1.421134 2.449065 2.855328 2.460508 1.431640 7 H 1.082443 2.184380 3.459427 3.937073 3.465675 8 H 3.462815 2.174517 1.082458 2.195855 3.462984 9 H 3.938204 3.427154 2.177575 1.083717 2.175064 10 H 3.459057 3.919721 3.462245 2.177523 1.082901 11 H 2.168066 3.431121 3.938946 3.442505 2.184573 12 Cr 2.310056 2.308771 2.316453 2.287730 2.305076 13 C 3.120054 2.940222 3.390212 3.927841 4.092832 14 C 3.368472 3.937865 4.093480 3.683973 3.091663 15 C 4.089673 3.710244 3.104960 2.875993 3.360148 16 O 5.256707 4.768088 3.984172 3.699539 4.316589 17 O 4.016179 3.786010 4.358660 5.056022 5.262645 18 O 4.326426 5.061672 5.260115 4.740573 3.970261 19 Cl 2.786748 1.802109 2.781814 4.110675 4.638077 6 7 8 9 10 6 C 0.000000 7 H 2.186161 0.000000 8 H 3.937759 4.349846 0.000000 9 H 3.445480 5.020565 2.517041 0.000000 10 H 2.187371 4.360606 4.360464 2.510263 0.000000 11 H 1.083749 2.509990 5.021374 4.343258 2.518013 12 Cr 2.287861 3.104066 3.113547 3.062947 3.087417 13 C 3.700945 3.436670 3.863182 4.659393 4.904958 14 C 2.878625 3.846387 4.925504 4.310227 3.391139 15 C 3.917182 4.917520 3.432658 3.032682 3.816065 16 O 5.040463 6.096415 4.072019 3.534831 4.612869 17 O 4.766684 4.095241 4.673791 5.763927 6.082837 18 O 3.702528 4.648324 6.104379 5.295786 4.025409 19 Cl 4.104241 2.915809 2.916342 4.959021 5.720928 11 12 13 14 15 11 H 0.000000 12 Cr 3.063218 0.000000 13 C 4.321646 1.838691 0.000000 14 C 3.038771 1.833597 2.582339 0.000000 15 C 4.655837 1.835213 2.581805 2.586198 0.000000 16 O 5.759596 3.021429 3.529139 3.534355 1.186431 17 O 5.314328 3.023292 1.184610 3.521337 3.518845 18 O 3.542603 3.020127 3.530102 1.186765 3.535062 19 Cl 4.954431 3.735634 3.501972 5.294325 4.911391 16 17 18 19 16 O 0.000000 17 O 4.265689 0.000000 18 O 4.286660 4.269376 0.000000 19 Cl 5.850659 3.835817 6.380260 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.175119 -0.892210 -1.244027 2 6 0 1.709855 -0.449140 0.003259 3 6 0 1.185075 -0.889733 1.240565 4 6 0 0.088892 -1.813910 1.229785 5 6 0 -0.441269 -2.298536 0.005714 6 6 0 0.093562 -1.813991 -1.230719 7 1 0 1.594123 -0.535928 -2.176326 8 1 0 1.606771 -0.538284 2.173501 9 1 0 -0.332889 -2.142409 2.172458 10 1 0 -1.265874 -3.000463 0.005732 11 1 0 -0.330168 -2.147488 -2.170797 12 24 0 -0.554052 0.003767 -0.001631 13 6 0 -0.185203 1.770509 -0.352855 14 6 0 -2.033535 0.119604 -1.078567 15 6 0 -1.572040 0.525129 1.433602 16 8 0 -2.219567 0.839838 2.376620 17 8 0 0.058363 2.907692 -0.578226 18 8 0 -2.984172 0.167525 -1.787372 19 17 0 3.121504 0.671023 -0.005538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7593281 0.4979017 0.4504462 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 925.5205716764 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16770. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.90D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822681841 A.U. after 16 cycles Convg = 0.5869D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16770. 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 6 -0.000719124 0.000752995 0.000036197 2 6 0.002046970 -0.000173287 -0.000899261 3 6 -0.000586631 0.000905960 0.000525438 4 6 -0.000014803 0.000251626 -0.000328660 5 6 -0.000140739 0.000485951 0.000117388 6 6 0.000115726 0.000290831 0.000242408 7 1 0.000003294 -0.000079815 0.000023480 8 1 0.000002672 -0.000019910 -0.000004094 9 1 0.000009156 0.000019434 0.000061220 10 1 0.000017315 -0.000012475 -0.000016660 11 1 -0.000032889 0.000000937 -0.000039146 12 24 0.000147080 -0.001991470 -0.000148843 13 6 -0.000084395 -0.000105863 0.000015185 14 6 0.000090972 -0.000037459 0.000137507 15 6 -0.000170683 -0.000159375 0.000009058 16 8 0.000183633 -0.000113075 0.000047559 17 8 -0.000132940 -0.000033486 -0.000006567 18 8 0.000031269 -0.000168208 -0.000170573 19 17 -0.000765882 0.000186689 0.000398366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046970 RMS 0.000480967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877426 RMS 0.000168388 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.26D+00 RLast= 6.37D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02023 0.02094 0.02339 0.02588 0.02646 Eigenvalues --- 0.02805 0.02886 0.02910 0.03047 0.03417 Eigenvalues --- 0.03542 0.03737 0.03990 0.04094 0.04611 Eigenvalues --- 0.05183 0.05457 0.06209 0.07790 0.08647 Eigenvalues --- 0.09314 0.14705 0.15081 0.15127 0.17908 Eigenvalues --- 0.18410 0.18574 0.18739 0.19028 0.19324 Eigenvalues --- 0.21536 0.24820 0.24999 0.25000 0.25000 Eigenvalues --- 0.25001 0.25036 0.31750 0.31789 0.32481 Eigenvalues --- 0.33941 0.34001 0.34104 0.34109 0.35571 Eigenvalues --- 0.36459 0.36951 0.37401 1.03992 1.04328 Eigenvalues --- 1.092991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40643079D-05. Quartic linear search produced a step of 0.38015. Iteration 1 RMS(Cart)= 0.00243595 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69773 -0.00033 0.00006 -0.00065 -0.00060 2.69713 R2 2.68555 -0.00003 0.00003 0.00008 0.00011 2.68566 R3 2.04552 -0.00002 0.00051 -0.00025 0.00026 2.04578 R4 4.36537 0.00052 0.00332 0.00514 0.00847 4.37384 R5 2.67277 -0.00046 -0.00028 -0.00091 -0.00120 2.67158 R6 4.36294 0.00017 0.00959 0.00126 0.01086 4.37381 R7 3.40549 0.00088 0.00088 0.00287 0.00376 3.40925 R8 2.70952 0.00003 0.00002 0.00022 0.00024 2.70977 R9 2.04555 0.00000 0.00054 -0.00022 0.00032 2.04587 R10 4.37746 0.00065 0.00615 0.00659 0.01275 4.39021 R11 2.68200 -0.00014 -0.00018 -0.00012 -0.00031 2.68169 R12 2.04793 0.00004 0.00035 -0.00002 0.00033 2.04826 R13 4.32318 0.00037 0.00274 0.00382 0.00656 4.32974 R14 2.70541 -0.00012 -0.00006 -0.00003 -0.00009 2.70531 R15 2.04639 0.00002 0.00034 -0.00005 0.00028 2.04667 R16 4.35596 0.00026 0.00265 0.00291 0.00557 4.36153 R17 2.04799 0.00004 0.00032 -0.00002 0.00030 2.04829 R18 4.32343 0.00028 0.00089 0.00352 0.00441 4.32784 R19 3.47462 0.00025 0.00111 0.00038 0.00149 3.47611 R20 3.46500 0.00017 0.00044 0.00010 0.00054 3.46553 R21 3.46805 0.00020 0.00095 0.00014 0.00109 3.46914 R22 2.23859 0.00012 0.00064 -0.00010 0.00054 2.23913 R23 2.24266 0.00024 0.00073 -0.00001 0.00072 2.24338 R24 2.24203 0.00020 0.00061 -0.00002 0.00059 2.24262 A1 2.06940 -0.00029 0.00079 -0.00161 -0.00082 2.06858 A2 2.10060 0.00023 0.00006 0.00064 0.00072 2.10132 A3 2.11315 0.00007 -0.00081 0.00098 0.00012 2.11328 A4 2.24633 -0.00007 -0.00510 -0.00004 -0.00515 2.24118 A5 2.12783 0.00050 -0.00128 0.00261 0.00133 2.12915 A6 2.07381 -0.00027 0.00062 -0.00139 -0.00078 2.07303 A7 2.08122 -0.00024 0.00078 -0.00133 -0.00056 2.08066 A8 2.27334 -0.00008 -0.00161 0.00083 -0.00077 2.27257 A9 2.06903 -0.00027 0.00074 -0.00156 -0.00082 2.06820 A10 2.10399 0.00020 0.00017 0.00074 0.00092 2.10491 A11 2.11016 0.00007 -0.00087 0.00083 -0.00008 2.11007 A12 2.25161 -0.00002 -0.00462 0.00057 -0.00406 2.24755 A13 2.10850 0.00002 0.00026 0.00002 0.00029 2.10878 A14 2.07875 -0.00007 -0.00070 -0.00014 -0.00085 2.07790 A15 2.09594 0.00005 0.00046 0.00011 0.00056 2.09650 A16 2.21389 -0.00008 -0.00417 0.00063 -0.00354 2.21035 A17 2.08260 0.00001 -0.00069 0.00044 -0.00026 2.08235 A18 2.10107 0.00000 0.00027 -0.00014 0.00013 2.10120 A19 2.09887 0.00000 0.00027 -0.00026 -0.00001 2.09886 A20 2.22705 -0.00012 -0.00494 0.00019 -0.00475 2.22230 A21 2.10823 0.00004 0.00010 0.00010 0.00020 2.10842 A22 2.08178 -0.00005 -0.00061 -0.00007 -0.00069 2.08109 A23 2.09317 0.00002 0.00051 -0.00002 0.00049 2.09366 A24 2.21408 -0.00011 -0.00452 0.00041 -0.00412 2.20996 A25 1.13384 -0.00018 -0.00189 -0.00116 -0.00304 1.13080 A26 1.33970 -0.00019 -0.00153 -0.00128 -0.00281 1.33689 A27 1.13481 -0.00014 -0.00084 -0.00113 -0.00197 1.13284 A28 1.69087 0.00003 0.00026 0.00007 0.00033 1.69120 A29 1.88873 0.00017 0.00105 0.00066 0.00171 1.89044 A30 2.81147 0.00001 -0.00043 -0.00029 -0.00072 2.81075 A31 1.12344 -0.00028 -0.00158 -0.00148 -0.00305 1.12039 A32 1.32439 -0.00032 -0.00158 -0.00186 -0.00342 1.32097 A33 1.12377 -0.00026 -0.00122 -0.00143 -0.00264 1.12113 A34 1.56299 0.00022 0.00100 0.00073 0.00172 1.56470 A35 2.50619 0.00007 0.00027 0.00023 0.00049 2.50668 A36 2.21179 0.00010 0.00053 0.00035 0.00088 2.21267 A37 1.13327 -0.00015 -0.00123 -0.00136 -0.00258 1.13069 A38 1.33780 -0.00020 -0.00162 -0.00152 -0.00314 1.33466 A39 1.89911 0.00006 0.00055 0.00039 0.00093 1.90005 A40 2.80871 0.00000 -0.00058 -0.00077 -0.00135 2.80736 A41 1.67765 0.00019 0.00146 0.00087 0.00232 1.67998 A42 1.13552 -0.00016 -0.00085 -0.00095 -0.00181 1.13372 A43 2.51475 0.00001 -0.00009 -0.00022 -0.00031 2.51444 A44 2.20570 0.00007 0.00037 0.00004 0.00042 2.20612 A45 1.53144 0.00020 0.00096 0.00083 0.00180 1.53324 A46 2.82566 -0.00011 -0.00058 -0.00106 -0.00164 2.82402 A47 1.67544 0.00016 0.00065 0.00058 0.00123 1.67667 A48 1.88430 0.00013 0.00032 0.00057 0.00090 1.88520 A49 2.21934 -0.00003 -0.00022 -0.00037 -0.00059 2.21875 A50 1.53385 0.00021 0.00081 0.00084 0.00166 1.53551 A51 2.50288 0.00006 0.00002 0.00012 0.00013 2.50301 A52 1.55976 -0.00007 -0.00021 0.00026 0.00005 1.55982 A53 1.55849 -0.00002 0.00021 0.00031 0.00053 1.55901 A54 1.56461 -0.00017 -0.00075 -0.00052 -0.00127 1.56334 A55 3.13651 -0.00008 0.00020 -0.00033 -0.00013 3.13637 A56 3.11646 0.00007 -0.00068 0.00047 -0.00021 3.11625 A57 3.11721 -0.00004 0.00016 -0.00014 0.00002 3.11723 A58 3.14256 -0.00008 -0.00049 -0.00026 -0.00074 3.14182 A59 3.13595 0.00003 0.00008 0.00008 0.00017 3.13612 A60 3.13942 0.00019 0.00119 0.00060 0.00179 3.14121 D1 -0.01211 0.00004 -0.00233 0.00285 0.00053 -0.01158 D2 3.10164 -0.00010 0.00181 -0.00165 0.00016 3.10180 D3 3.13779 0.00004 -0.00615 0.00226 -0.00389 3.13390 D4 -0.03165 -0.00010 -0.00201 -0.00224 -0.00425 -0.03590 D5 -0.01009 -0.00002 0.00053 -0.00121 -0.00067 -0.01076 D6 3.12703 0.00003 -0.00225 0.00046 -0.00179 3.12525 D7 3.12314 -0.00002 0.00440 -0.00062 0.00378 3.12692 D8 -0.02293 0.00003 0.00161 0.00106 0.00266 -0.02026 D9 -2.49148 -0.00001 -0.00154 0.00046 -0.00106 -2.49255 D10 -3.12812 0.00002 -0.00104 0.00097 -0.00006 -3.12818 D11 2.52381 0.00006 -0.00105 0.00124 0.00020 2.52401 D12 -0.61378 0.00005 -0.00101 0.00089 -0.00011 -0.61389 D13 0.98503 0.00000 -0.00101 0.00127 0.00028 0.98531 D14 -2.50384 0.00003 -0.00205 -0.00003 -0.00206 -2.50590 D15 0.00606 -0.00007 0.00192 -0.00349 -0.00157 0.00449 D16 -3.14001 -0.00005 0.00651 -0.00247 0.00405 -3.13596 D17 -3.10758 0.00008 -0.00223 0.00103 -0.00120 -3.10878 D18 0.02954 0.00009 0.00236 0.00205 0.00441 0.03396 D19 -2.51127 -0.00003 -0.00028 -0.00014 -0.00042 -2.51169 D20 3.13616 -0.00003 -0.00015 -0.00008 -0.00022 3.13593 D21 2.49392 -0.00004 -0.00029 -0.00007 -0.00035 2.49357 D22 0.18403 0.00002 0.00008 0.00022 0.00030 0.18434 D23 1.72565 0.00019 0.00107 0.00164 0.00270 1.72835 D24 -1.36557 -0.00011 -0.00091 -0.00071 -0.00162 -1.36719 D25 0.02249 0.00007 0.00029 0.00252 0.00281 0.02529 D26 -3.12084 -0.00002 0.00288 0.00004 0.00291 -3.11793 D27 -3.11462 0.00005 -0.00433 0.00150 -0.00283 -3.11745 D28 0.02524 -0.00003 -0.00174 -0.00099 -0.00273 0.02251 D29 2.50038 -0.00001 0.00125 -0.00053 0.00070 2.50108 D30 -2.51261 -0.00006 0.00134 -0.00098 0.00036 -2.51225 D31 3.13242 -0.00004 0.00120 -0.00081 0.00038 3.13279 D32 0.94902 0.00005 0.00186 -0.00002 0.00183 0.95085 D33 -2.51150 -0.00003 -0.00042 -0.00091 -0.00132 -2.51282 D34 -0.64524 0.00000 0.00107 -0.00070 0.00036 -0.64487 D35 -0.04411 -0.00005 -0.00199 -0.00097 -0.00296 -0.04707 D36 3.13589 -0.00007 0.00349 -0.00231 0.00119 3.13708 D37 3.09924 0.00004 -0.00460 0.00153 -0.00307 3.09617 D38 -0.00394 0.00002 0.00089 0.00020 0.00109 -0.00286 D39 3.13260 -0.00006 -0.00119 0.00025 -0.00094 3.13166 D40 2.50399 0.00006 -0.00046 0.00073 0.00027 2.50425 D41 -2.51904 -0.00009 -0.00104 -0.00009 -0.00113 -2.52017 D42 1.67714 0.00016 0.00049 0.00187 0.00235 1.67950 D43 -1.35230 0.00000 -0.00099 0.00018 -0.00082 -1.35312 D44 0.18179 -0.00007 -0.00123 0.00014 -0.00109 0.18070 D45 0.03785 0.00002 0.00157 0.00031 0.00188 0.03973 D46 -3.09924 -0.00003 0.00438 -0.00138 0.00300 -3.09624 D47 3.14108 0.00004 -0.00391 0.00164 -0.00226 3.13882 D48 0.00400 -0.00001 -0.00110 -0.00004 -0.00114 0.00285 D49 -2.50213 -0.00004 -0.00063 -0.00005 -0.00068 -2.50281 D50 -3.14054 -0.00001 -0.00010 0.00007 -0.00002 -3.14056 D51 2.51231 0.00007 0.00084 0.00043 0.00126 2.51358 D52 -2.48933 -0.00006 -0.00053 -0.00123 -0.00175 -2.49108 D53 -0.62892 0.00008 0.00026 0.00046 0.00071 -0.62820 D54 0.96939 -0.00003 -0.00028 0.00016 -0.00012 0.96927 D55 -2.51432 -0.00012 0.00027 -0.00095 -0.00067 -2.51499 D56 -3.13608 0.00004 0.00119 -0.00041 0.00078 -3.13530 D57 2.50919 0.00006 0.00140 -0.00006 0.00135 2.51054 D58 -1.32706 -0.00003 0.00072 -0.00099 -0.00028 -1.32734 D59 0.20186 0.00003 0.00109 0.00000 0.00109 0.20294 D60 1.71245 0.00002 0.00093 0.00025 0.00118 1.71363 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.011601 0.001800 NO RMS Displacement 0.002436 0.001200 NO Predicted change in Energy=-1.941073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003892 0.013049 0.022458 2 6 0 -0.019505 0.070208 1.448382 3 6 0 1.164893 0.028574 2.219175 4 6 0 2.422289 -0.068621 1.536742 5 6 0 2.480352 -0.091168 0.119020 6 6 0 1.262075 -0.074294 -0.632624 7 1 0 -0.919475 0.039729 -0.542048 8 1 0 1.120646 0.068252 3.300170 9 1 0 3.334586 -0.123545 2.119420 10 1 0 3.434222 -0.160554 -0.389231 11 1 0 1.292682 -0.133780 -1.714465 12 24 0 1.143118 -1.833017 0.829475 13 6 0 -0.337229 -2.851603 1.222843 14 6 0 1.509230 -2.946227 -0.581144 15 6 0 2.148707 -2.911066 1.923426 16 8 0 2.813898 -3.584782 2.638957 17 8 0 -1.293786 -3.502632 1.478068 18 8 0 1.752651 -3.642395 -1.511416 19 17 0 -1.608620 0.243899 2.284628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427261 0.000000 3 C 2.484699 1.413737 0.000000 4 C 2.854535 2.447333 1.433948 0.000000 5 C 2.480532 2.835936 2.481013 1.419090 0.000000 6 C 1.421192 2.448247 2.855308 2.460137 1.431591 7 H 1.082582 2.184648 3.459633 3.937066 3.465972 8 H 3.463175 2.174641 1.082628 2.196062 3.463226 9 H 3.938202 3.426041 2.177306 1.083890 2.175400 10 H 3.459305 3.918967 3.462572 2.177575 1.083052 11 H 2.167820 3.430313 3.939062 3.442470 2.184958 12 Cr 2.314535 2.314520 2.323201 2.291200 2.308025 13 C 3.124663 2.947676 3.397715 3.931725 4.095997 14 C 3.374566 3.943968 4.099975 3.687781 3.095911 15 C 4.094431 3.716827 3.113975 2.881643 3.364178 16 O 5.261805 4.775415 3.993967 3.705620 4.320494 17 O 4.020296 3.793396 4.366206 5.060146 5.265853 18 O 4.332805 5.067974 5.266762 4.744633 3.974806 19 Cl 2.787633 1.804096 2.782629 4.111597 4.639162 6 7 8 9 10 6 C 0.000000 7 H 2.186404 0.000000 8 H 3.937917 4.350350 0.000000 9 H 3.445501 5.020668 2.516443 0.000000 10 H 2.187442 4.360979 4.360810 2.510902 0.000000 11 H 1.083908 2.509642 5.021651 4.343749 2.518562 12 Cr 2.290195 3.105244 3.117637 3.064113 3.087319 13 C 3.703239 3.437099 3.868622 4.661371 4.905545 14 C 2.883008 3.849164 4.929774 4.311902 3.391518 15 C 3.920049 4.919298 3.439283 3.035622 3.816576 16 O 5.043305 6.098683 4.080313 3.538530 4.613032 17 O 4.768746 4.095033 4.679823 5.766401 6.083613 18 O 3.707329 4.651662 6.108984 5.297905 4.026189 19 Cl 4.105179 2.916626 2.917374 4.959596 5.722181 11 12 13 14 15 11 H 0.000000 12 Cr 3.062909 0.000000 13 C 4.320990 1.839479 0.000000 14 C 3.039929 1.833881 2.583164 0.000000 15 C 4.656216 1.835791 2.583453 2.585157 0.000000 16 O 5.759844 3.022319 3.531647 3.532557 1.186742 17 O 5.313308 3.024365 1.184896 3.522334 3.521228 18 O 3.544458 3.020787 3.531164 1.187144 3.534097 19 Cl 4.955093 3.742073 3.510834 5.301938 4.919530 16 17 18 19 16 O 0.000000 17 O 4.269365 0.000000 18 O 4.284293 4.270518 0.000000 19 Cl 5.860291 3.845277 6.388378 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.180517 -0.886904 -1.245698 2 6 0 1.714076 -0.447019 0.002857 3 6 0 1.191958 -0.892072 1.238969 4 6 0 0.096728 -1.817545 1.225673 5 6 0 -0.432010 -2.300891 0.000672 6 6 0 0.100827 -1.810987 -1.234452 7 1 0 1.595773 -0.523872 -2.177232 8 1 0 1.610741 -0.539693 2.173064 9 1 0 -0.325047 -2.147546 2.168023 10 1 0 -1.256662 -3.002993 -0.001063 11 1 0 -0.323360 -2.141039 -2.175720 12 24 0 -0.556111 0.003794 -0.001571 13 6 0 -0.192665 1.773054 -0.349865 14 6 0 -2.036845 0.117088 -1.077541 15 6 0 -1.577194 0.518743 1.434516 16 8 0 -2.227941 0.828418 2.377376 17 8 0 0.047509 2.911501 -0.573990 18 8 0 -2.988196 0.163316 -1.786134 19 17 0 3.124817 0.677495 -0.003422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7589772 0.4966677 0.4492198 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 924.8359975548 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16758. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822708462 A.U. after 15 cycles Convg = 0.8455D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16758. 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 6 -0.000490938 0.000284681 -0.000043910 2 6 0.000997858 -0.000141905 -0.000500317 3 6 -0.000273506 0.000288760 0.000402860 4 6 0.000068812 0.000083751 -0.000057019 5 6 -0.000147755 0.000159899 0.000025864 6 6 0.000029823 0.000136366 0.000008360 7 1 0.000085308 0.000087726 0.000099896 8 1 -0.000019182 0.000132917 -0.000125185 9 1 -0.000036602 0.000117229 -0.000063264 10 1 -0.000061144 0.000111377 0.000024996 11 1 0.000042650 0.000108067 0.000062576 12 24 0.000020627 -0.001588211 0.000139926 13 6 -0.000227739 -0.000137216 0.000026166 14 6 0.000098806 -0.000095060 -0.000190249 15 6 0.000011747 -0.000180209 0.000118649 16 8 -0.000142301 0.000170683 -0.000219914 17 8 0.000276359 0.000236074 -0.000090859 18 8 -0.000069166 0.000144624 0.000297964 19 17 -0.000163656 0.000080447 0.000083460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588211 RMS 0.000302431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000372544 RMS 0.000108712 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.37D+00 RLast= 2.97D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01948 0.02092 0.02317 0.02597 0.02626 Eigenvalues --- 0.02815 0.02884 0.02904 0.02964 0.03416 Eigenvalues --- 0.03542 0.03742 0.03961 0.04085 0.04588 Eigenvalues --- 0.05152 0.05189 0.05620 0.06726 0.08636 Eigenvalues --- 0.09325 0.14736 0.15042 0.15129 0.16665 Eigenvalues --- 0.18409 0.18578 0.18737 0.19060 0.19745 Eigenvalues --- 0.22690 0.24789 0.24991 0.25000 0.25000 Eigenvalues --- 0.25001 0.25151 0.31540 0.31800 0.31926 Eigenvalues --- 0.33941 0.34001 0.34103 0.34109 0.35946 Eigenvalues --- 0.36470 0.37096 0.37353 1.03998 1.04372 Eigenvalues --- 1.176821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.56936200D-06. Quartic linear search produced a step of 0.64241. Iteration 1 RMS(Cart)= 0.00205587 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69713 -0.00024 -0.00038 -0.00033 -0.00072 2.69641 R2 2.68566 -0.00004 0.00007 -0.00017 -0.00010 2.68556 R3 2.04578 -0.00012 0.00017 -0.00029 -0.00012 2.04567 R4 4.37384 0.00030 0.00544 0.00259 0.00803 4.38187 R5 2.67158 -0.00025 -0.00077 -0.00027 -0.00105 2.67053 R6 4.37381 -0.00002 0.00698 -0.00010 0.00688 4.38069 R7 3.40925 0.00019 0.00241 0.00022 0.00263 3.41187 R8 2.70977 -0.00001 0.00016 -0.00013 0.00002 2.70979 R9 2.04587 -0.00012 0.00021 -0.00029 -0.00008 2.04579 R10 4.39021 0.00030 0.00819 0.00222 0.01042 4.40063 R11 2.68169 -0.00009 -0.00020 -0.00012 -0.00033 2.68136 R12 2.04826 -0.00007 0.00021 -0.00018 0.00003 2.04829 R13 4.32974 0.00024 0.00421 0.00245 0.00667 4.33641 R14 2.70531 -0.00014 -0.00006 -0.00022 -0.00029 2.70503 R15 2.04667 -0.00007 0.00018 -0.00016 0.00002 2.04669 R16 4.36153 0.00017 0.00358 0.00203 0.00561 4.36715 R17 2.04829 -0.00007 0.00019 -0.00016 0.00003 2.04832 R18 4.32784 0.00024 0.00283 0.00305 0.00589 4.33373 R19 3.47611 -0.00011 0.00096 -0.00084 0.00012 3.47623 R20 3.46553 -0.00011 0.00034 -0.00066 -0.00031 3.46522 R21 3.46914 -0.00013 0.00070 -0.00085 -0.00015 3.46900 R22 2.23913 -0.00037 0.00035 -0.00032 0.00003 2.23916 R23 2.24338 -0.00033 0.00046 -0.00033 0.00013 2.24351 R24 2.24262 -0.00031 0.00038 -0.00028 0.00010 2.24271 A1 2.06858 -0.00018 -0.00053 -0.00067 -0.00120 2.06738 A2 2.10132 0.00014 0.00046 0.00002 0.00048 2.10181 A3 2.11328 0.00004 0.00008 0.00065 0.00072 2.11400 A4 2.24118 0.00002 -0.00331 0.00124 -0.00206 2.23912 A5 2.12915 0.00032 0.00085 0.00115 0.00200 2.13116 A6 2.07303 -0.00017 -0.00050 -0.00061 -0.00111 2.07192 A7 2.08066 -0.00015 -0.00036 -0.00060 -0.00096 2.07970 A8 2.27257 -0.00004 -0.00050 0.00043 -0.00006 2.27251 A9 2.06820 -0.00017 -0.00053 -0.00065 -0.00118 2.06702 A10 2.10491 0.00013 0.00059 0.00008 0.00067 2.10558 A11 2.11007 0.00004 -0.00005 0.00057 0.00051 2.11058 A12 2.24755 0.00004 -0.00261 0.00155 -0.00106 2.24649 A13 2.10878 -0.00002 0.00018 -0.00023 -0.00005 2.10874 A14 2.07790 -0.00003 -0.00054 0.00043 -0.00011 2.07779 A15 2.09650 0.00005 0.00036 -0.00020 0.00015 2.09665 A16 2.21035 0.00002 -0.00228 0.00145 -0.00083 2.20952 A17 2.08235 0.00006 -0.00017 0.00057 0.00040 2.08275 A18 2.10120 -0.00003 0.00008 -0.00021 -0.00013 2.10107 A19 2.09886 -0.00003 -0.00001 -0.00028 -0.00029 2.09857 A20 2.22230 0.00000 -0.00305 0.00131 -0.00174 2.22056 A21 2.10842 0.00000 0.00013 -0.00014 -0.00002 2.10841 A22 2.08109 -0.00002 -0.00044 0.00044 0.00000 2.08109 A23 2.09366 0.00002 0.00031 -0.00029 0.00002 2.09368 A24 2.20996 0.00001 -0.00265 0.00143 -0.00122 2.20874 A25 1.13080 -0.00009 -0.00195 -0.00043 -0.00238 1.12842 A26 1.33689 -0.00012 -0.00181 -0.00074 -0.00254 1.33435 A27 1.13284 -0.00011 -0.00127 -0.00082 -0.00208 1.13075 A28 1.69120 0.00000 0.00021 -0.00006 0.00014 1.69134 A29 1.89044 0.00008 0.00110 0.00020 0.00129 1.89173 A30 2.81075 0.00000 -0.00046 -0.00016 -0.00062 2.81013 A31 1.12039 -0.00016 -0.00196 -0.00067 -0.00263 1.11776 A32 1.32097 -0.00021 -0.00220 -0.00103 -0.00322 1.31775 A33 1.12113 -0.00017 -0.00170 -0.00079 -0.00248 1.11865 A34 1.56470 0.00012 0.00110 0.00015 0.00125 1.56595 A35 2.50668 0.00002 0.00031 0.00001 0.00032 2.50699 A36 2.21267 0.00006 0.00056 0.00013 0.00070 2.21336 A37 1.13069 -0.00010 -0.00166 -0.00076 -0.00241 1.12828 A38 1.33466 -0.00012 -0.00202 -0.00081 -0.00282 1.33184 A39 1.90005 0.00003 0.00060 0.00015 0.00075 1.90079 A40 2.80736 -0.00001 -0.00087 -0.00046 -0.00133 2.80603 A41 1.67998 0.00010 0.00149 0.00027 0.00176 1.68174 A42 1.13372 -0.00010 -0.00116 -0.00068 -0.00184 1.13188 A43 2.51444 0.00001 -0.00020 -0.00008 -0.00028 2.51416 A44 2.20612 0.00003 0.00027 -0.00010 0.00017 2.20629 A45 1.53324 0.00012 0.00116 0.00050 0.00165 1.53489 A46 2.82402 -0.00011 -0.00106 -0.00088 -0.00193 2.82208 A47 1.67667 0.00009 0.00079 0.00030 0.00109 1.67776 A48 1.88520 0.00010 0.00058 0.00048 0.00106 1.88625 A49 2.21875 -0.00003 -0.00038 -0.00032 -0.00070 2.21806 A50 1.53551 0.00012 0.00106 0.00045 0.00151 1.53701 A51 2.50301 0.00004 0.00009 0.00010 0.00018 2.50319 A52 1.55982 -0.00003 0.00003 0.00025 0.00029 1.56010 A53 1.55901 0.00000 0.00034 0.00027 0.00061 1.55962 A54 1.56334 -0.00008 -0.00081 -0.00012 -0.00093 1.56240 A55 3.13637 -0.00008 -0.00008 -0.00032 -0.00040 3.13597 A56 3.11625 0.00014 -0.00014 0.00066 0.00052 3.11677 A57 3.11723 -0.00001 0.00001 0.00002 0.00003 3.11726 A58 3.14182 -0.00004 -0.00048 -0.00008 -0.00056 3.14126 A59 3.13612 0.00000 0.00011 -0.00007 0.00004 3.13615 A60 3.14121 0.00009 0.00115 0.00018 0.00133 3.14254 D1 -0.01158 0.00003 0.00034 0.00114 0.00148 -0.01010 D2 3.10180 -0.00010 0.00011 -0.00130 -0.00119 3.10061 D3 3.13390 0.00010 -0.00250 0.00251 0.00002 3.13391 D4 -0.03590 -0.00003 -0.00273 0.00008 -0.00265 -0.03855 D5 -0.01076 -0.00001 -0.00043 -0.00023 -0.00067 -0.01143 D6 3.12525 0.00008 -0.00115 0.00141 0.00026 3.12551 D7 3.12692 -0.00008 0.00243 -0.00162 0.00081 3.12772 D8 -0.02026 0.00001 0.00171 0.00003 0.00174 -0.01852 D9 -2.49255 0.00000 -0.00068 0.00060 -0.00008 -2.49262 D10 -3.12818 0.00002 -0.00004 0.00079 0.00075 -3.12743 D11 2.52401 0.00005 0.00013 0.00104 0.00118 2.52519 D12 -0.61389 0.00004 -0.00007 0.00081 0.00074 -0.61315 D13 0.98531 0.00002 0.00018 0.00108 0.00126 0.98657 D14 -2.50590 0.00003 -0.00133 0.00030 -0.00102 -2.50692 D15 0.00449 -0.00004 -0.00101 -0.00130 -0.00230 0.00218 D16 -3.13596 -0.00012 0.00260 -0.00298 -0.00038 -3.13634 D17 -3.10878 0.00009 -0.00077 0.00115 0.00038 -3.10840 D18 0.03396 0.00001 0.00284 -0.00053 0.00230 0.03626 D19 -2.51169 -0.00002 -0.00027 -0.00011 -0.00037 -2.51206 D20 3.13593 -0.00003 -0.00014 -0.00002 -0.00017 3.13577 D21 2.49357 -0.00002 -0.00022 0.00016 -0.00006 2.49351 D22 0.18434 0.00002 0.00019 0.00029 0.00048 0.18482 D23 1.72835 0.00013 0.00173 0.00092 0.00265 1.73099 D24 -1.36719 -0.00006 -0.00104 -0.00016 -0.00120 -1.36839 D25 0.02529 0.00003 0.00180 0.00055 0.00235 0.02764 D26 -3.11793 -0.00008 0.00187 -0.00147 0.00040 -3.11754 D27 -3.11745 0.00011 -0.00182 0.00224 0.00042 -3.11703 D28 0.02251 0.00000 -0.00175 0.00022 -0.00153 0.02098 D29 2.50108 -0.00001 0.00045 -0.00047 -0.00003 2.50105 D30 -2.51225 -0.00007 0.00023 -0.00101 -0.00077 -2.51302 D31 3.13279 -0.00004 0.00024 -0.00072 -0.00048 3.13232 D32 0.95085 0.00003 0.00118 -0.00017 0.00100 0.95185 D33 -2.51282 -0.00002 -0.00085 -0.00055 -0.00139 -2.51420 D34 -0.64487 -0.00001 0.00023 -0.00057 -0.00035 -0.64522 D35 -0.04707 -0.00001 -0.00190 0.00030 -0.00161 -0.04868 D36 3.13708 -0.00010 0.00076 -0.00204 -0.00127 3.13581 D37 3.09617 0.00010 -0.00197 0.00234 0.00037 3.09654 D38 -0.00286 0.00001 0.00070 0.00000 0.00070 -0.00216 D39 3.13166 -0.00002 -0.00060 0.00075 0.00014 3.13180 D40 2.50425 0.00006 0.00017 0.00086 0.00103 2.50528 D41 -2.52017 -0.00005 -0.00073 0.00041 -0.00031 -2.52048 D42 1.67950 0.00014 0.00151 0.00187 0.00338 1.68287 D43 -1.35312 0.00000 -0.00052 0.00048 -0.00005 -1.35316 D44 0.18070 -0.00002 -0.00070 0.00070 0.00000 0.18070 D45 0.03973 0.00000 0.00121 -0.00046 0.00075 0.04048 D46 -3.09624 -0.00009 0.00193 -0.00212 -0.00019 -3.09643 D47 3.13882 0.00009 -0.00146 0.00187 0.00042 3.13924 D48 0.00285 0.00000 -0.00073 0.00021 -0.00052 0.00233 D49 -2.50281 -0.00001 -0.00044 0.00007 -0.00036 -2.50317 D50 -3.14056 0.00001 -0.00001 0.00008 0.00007 -3.14049 D51 2.51358 0.00002 0.00081 0.00003 0.00084 2.51442 D52 -2.49108 -0.00005 -0.00112 -0.00070 -0.00182 -2.49290 D53 -0.62820 0.00004 0.00046 0.00018 0.00064 -0.62756 D54 0.96927 -0.00001 -0.00008 0.00021 0.00013 0.96940 D55 -2.51499 -0.00008 -0.00043 -0.00087 -0.00129 -2.51628 D56 -3.13530 0.00000 0.00050 -0.00081 -0.00031 -3.13561 D57 2.51054 0.00001 0.00086 -0.00060 0.00027 2.51080 D58 -1.32734 -0.00005 -0.00018 -0.00117 -0.00135 -1.32869 D59 0.20294 0.00001 0.00070 -0.00050 0.00020 0.20314 D60 1.71363 0.00002 0.00076 -0.00011 0.00064 1.71427 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.008489 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-8.934996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003371 0.014671 0.022679 2 6 0 -0.018426 0.071861 1.448245 3 6 0 1.164906 0.031692 2.219737 4 6 0 2.422016 -0.067125 1.536984 5 6 0 2.479626 -0.089697 0.119419 6 6 0 1.261535 -0.073223 -0.632246 7 1 0 -0.920350 0.040348 -0.541173 8 1 0 1.120452 0.071814 3.300662 9 1 0 3.334466 -0.121408 2.119519 10 1 0 3.433407 -0.159128 -0.389016 11 1 0 1.292236 -0.132565 -1.714111 12 24 0 1.143336 -1.836361 0.829479 13 6 0 -0.337649 -2.854462 1.221996 14 6 0 1.510472 -2.949520 -0.580700 15 6 0 2.149055 -2.914924 1.922673 16 8 0 2.815176 -3.589274 2.636826 17 8 0 -1.294997 -3.504714 1.476303 18 8 0 1.754526 -3.646262 -1.510467 19 17 0 -1.608535 0.248303 2.285027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426879 0.000000 3 C 2.485260 1.413184 0.000000 4 C 2.854760 2.446007 1.433960 0.000000 5 C 2.480341 2.834104 2.480838 1.418915 0.000000 6 C 1.421137 2.446997 2.855547 2.460145 1.431439 7 H 1.082520 2.184546 3.459912 3.937220 3.465997 8 H 3.463569 2.174510 1.082583 2.196346 3.463199 9 H 3.938457 3.424886 2.177262 1.083908 2.175352 10 H 3.459024 3.917147 3.462383 2.177350 1.083063 11 H 2.167785 3.429303 3.939333 3.442426 2.184848 12 Cr 2.318786 2.318162 2.328713 2.294730 2.310994 13 C 3.128352 2.952365 3.403387 3.934999 4.098371 14 C 3.379623 3.947517 4.104813 3.691030 3.099680 15 C 4.098350 3.720745 3.120792 2.886733 3.367925 16 O 5.265779 4.779742 4.001093 3.710763 4.324000 17 O 4.023040 3.797672 4.371497 5.063288 5.267946 18 O 4.338146 5.071664 5.271566 4.747917 3.978876 19 Cl 2.787659 1.805486 2.782653 4.111497 4.638659 6 7 8 9 10 6 C 0.000000 7 H 2.186737 0.000000 8 H 3.938110 4.350352 0.000000 9 H 3.445515 5.020847 2.516802 0.000000 10 H 2.187137 4.360980 4.360828 2.510769 0.000000 11 H 1.083926 2.510224 5.021875 4.343678 2.518172 12 Cr 2.293309 3.107978 3.122243 3.066972 3.089056 13 C 3.705522 3.439220 3.874275 4.664714 4.907245 14 C 2.887509 3.853540 4.934121 4.314667 3.394217 15 C 3.923082 4.921933 3.446372 3.041000 3.819409 16 O 5.046112 6.101474 4.088560 3.544483 4.615608 17 O 4.770426 4.096099 4.685534 5.769957 6.085242 18 O 3.712266 4.656779 6.113354 5.300717 4.029441 19 Cl 4.105017 2.916204 2.917196 4.959570 5.721685 11 12 13 14 15 11 H 0.000000 12 Cr 3.065117 0.000000 13 C 4.322727 1.839542 0.000000 14 C 3.044254 1.833716 2.583467 0.000000 15 C 4.658525 1.835714 2.584241 2.583769 0.000000 16 O 5.761843 3.022293 3.532987 3.530440 1.186793 17 O 5.314499 3.024442 1.184911 3.522805 3.522584 18 O 3.549824 3.020702 3.531359 1.187214 3.532274 19 Cl 4.955061 3.746630 3.517433 5.307228 4.925118 16 17 18 19 16 O 0.000000 17 O 4.271708 0.000000 18 O 4.281152 4.270880 0.000000 19 Cl 5.866854 3.851944 6.394027 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.185450 -0.882364 -1.247052 2 6 0 1.716432 -0.443995 0.002697 3 6 0 1.197486 -0.892799 1.238156 4 6 0 0.104029 -1.820354 1.222838 5 6 0 -0.422789 -2.302986 -0.003069 6 6 0 0.108264 -1.809298 -1.237278 7 1 0 1.599430 -0.515412 -2.177544 8 1 0 1.615519 -0.540865 2.172703 9 1 0 -0.316524 -2.153762 2.164556 10 1 0 -1.245331 -3.007570 -0.006225 11 1 0 -0.314789 -2.139292 -2.179098 12 24 0 -0.558016 0.004048 -0.001513 13 6 0 -0.199482 1.774737 -0.347964 14 6 0 -2.039450 0.114035 -1.076582 15 6 0 -1.581499 0.513599 1.434692 16 8 0 -2.234773 0.819193 2.377201 17 8 0 0.037973 2.913904 -0.571408 18 8 0 -2.991502 0.158688 -1.784453 19 17 0 3.126462 0.683648 -0.001613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7587886 0.4958236 0.4483238 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 924.3475763871 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16757. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822720124 A.U. after 15 cycles Convg = 0.7775D-09 -V/T = 2.0898 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16757. 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 6 -0.000086478 -0.000051168 -0.000050551 2 6 0.000002981 0.000021830 -0.000062699 3 6 0.000045562 -0.000136671 0.000089620 4 6 0.000051431 0.000020956 0.000101207 5 6 -0.000106392 -0.000020446 -0.000033725 6 6 -0.000056774 0.000047343 -0.000096160 7 1 0.000063221 0.000135981 0.000077108 8 1 -0.000024687 0.000156580 -0.000100953 9 1 -0.000028047 0.000107725 -0.000085021 10 1 -0.000051774 0.000116027 0.000025607 11 1 0.000058962 0.000107504 0.000066481 12 24 0.000001500 -0.000847401 0.000240855 13 6 -0.000140172 -0.000043394 -0.000008905 14 6 0.000044936 -0.000052533 -0.000212234 15 6 0.000039155 -0.000091046 0.000089774 16 8 -0.000180321 0.000172088 -0.000198494 17 8 0.000255656 0.000206963 -0.000069520 18 8 -0.000062859 0.000170745 0.000318992 19 17 0.000174103 -0.000021084 -0.000091382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847401 RMS 0.000160062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362836 RMS 0.000073757 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.31D+00 RLast= 2.29D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01923 0.02082 0.02287 0.02527 0.02632 Eigenvalues --- 0.02760 0.02845 0.02901 0.02953 0.03410 Eigenvalues --- 0.03524 0.03724 0.03766 0.04013 0.04119 Eigenvalues --- 0.04644 0.05195 0.05502 0.06625 0.08633 Eigenvalues --- 0.09322 0.14752 0.15071 0.15152 0.17410 Eigenvalues --- 0.18415 0.18580 0.18736 0.19081 0.20545 Eigenvalues --- 0.22876 0.24778 0.24979 0.25000 0.25000 Eigenvalues --- 0.25002 0.25305 0.31223 0.31795 0.32036 Eigenvalues --- 0.33941 0.34002 0.34102 0.34109 0.35870 Eigenvalues --- 0.36400 0.36538 0.37416 1.04002 1.04397 Eigenvalues --- 1.125801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02148554D-06. Quartic linear search produced a step of 0.39804. Iteration 1 RMS(Cart)= 0.00120763 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69641 -0.00009 -0.00029 -0.00009 -0.00038 2.69603 R2 2.68556 -0.00006 -0.00004 -0.00017 -0.00022 2.68534 R3 2.04567 -0.00009 -0.00005 -0.00018 -0.00022 2.04544 R4 4.38187 0.00008 0.00320 0.00054 0.00374 4.38561 R5 2.67053 -0.00004 -0.00042 0.00006 -0.00036 2.67017 R6 4.38069 -0.00004 0.00274 -0.00130 0.00144 4.38213 R7 3.41187 -0.00020 0.00105 -0.00058 0.00047 3.41234 R8 2.70979 -0.00006 0.00001 -0.00019 -0.00018 2.70961 R9 2.04579 -0.00009 -0.00003 -0.00019 -0.00022 2.04556 R10 4.40063 0.00002 0.00415 -0.00063 0.00352 4.40415 R11 2.68136 -0.00003 -0.00013 -0.00002 -0.00016 2.68120 R12 2.04829 -0.00007 0.00001 -0.00015 -0.00014 2.04815 R13 4.33641 0.00010 0.00266 0.00088 0.00353 4.33994 R14 2.70503 -0.00009 -0.00011 -0.00012 -0.00024 2.70479 R15 2.04669 -0.00007 0.00001 -0.00012 -0.00011 2.04658 R16 4.36715 0.00009 0.00223 0.00080 0.00304 4.37018 R17 2.04832 -0.00007 0.00001 -0.00014 -0.00013 2.04820 R18 4.33373 0.00015 0.00234 0.00165 0.00399 4.33772 R19 3.47623 -0.00020 0.00005 -0.00072 -0.00067 3.47556 R20 3.46522 -0.00016 -0.00012 -0.00041 -0.00053 3.46469 R21 3.46900 -0.00019 -0.00006 -0.00062 -0.00068 3.46832 R22 2.23916 -0.00034 0.00001 -0.00022 -0.00021 2.23895 R23 2.24351 -0.00036 0.00005 -0.00027 -0.00022 2.24329 R24 2.24271 -0.00032 0.00004 -0.00022 -0.00018 2.24253 A1 2.06738 -0.00002 -0.00048 -0.00015 -0.00063 2.06676 A2 2.10181 0.00002 0.00019 -0.00019 0.00001 2.10181 A3 2.11400 0.00000 0.00029 0.00033 0.00062 2.11461 A4 2.23912 0.00004 -0.00082 0.00169 0.00087 2.23999 A5 2.13116 0.00006 0.00080 0.00029 0.00109 2.13224 A6 2.07192 -0.00004 -0.00044 -0.00014 -0.00058 2.07134 A7 2.07970 -0.00002 -0.00038 -0.00018 -0.00056 2.07914 A8 2.27251 -0.00002 -0.00003 0.00017 0.00015 2.27266 A9 2.06702 -0.00003 -0.00047 -0.00013 -0.00060 2.06642 A10 2.10558 0.00002 0.00027 -0.00020 0.00007 2.10564 A11 2.11058 0.00001 0.00020 0.00034 0.00054 2.11113 A12 2.24649 0.00004 -0.00042 0.00171 0.00129 2.24778 A13 2.10874 -0.00004 -0.00002 -0.00020 -0.00022 2.10852 A14 2.07779 0.00000 -0.00004 0.00043 0.00039 2.07818 A15 2.09665 0.00004 0.00006 -0.00024 -0.00018 2.09647 A16 2.20952 0.00005 -0.00033 0.00146 0.00112 2.21064 A17 2.08275 0.00005 0.00016 0.00036 0.00052 2.08327 A18 2.10107 -0.00003 -0.00005 -0.00014 -0.00019 2.10088 A19 2.09857 -0.00002 -0.00012 -0.00014 -0.00025 2.09832 A20 2.22056 0.00005 -0.00069 0.00159 0.00090 2.22146 A21 2.10841 -0.00002 -0.00001 -0.00014 -0.00014 2.10826 A22 2.08109 0.00001 0.00000 0.00041 0.00041 2.08150 A23 2.09368 0.00001 0.00001 -0.00027 -0.00026 2.09342 A24 2.20874 0.00006 -0.00048 0.00155 0.00107 2.20981 A25 1.12842 -0.00003 -0.00095 0.00011 -0.00084 1.12758 A26 1.33435 -0.00005 -0.00101 -0.00018 -0.00119 1.33316 A27 1.13075 -0.00007 -0.00083 -0.00031 -0.00114 1.12961 A28 1.69134 -0.00001 0.00006 -0.00017 -0.00011 1.69123 A29 1.89173 0.00002 0.00051 -0.00007 0.00044 1.89217 A30 2.81013 0.00000 -0.00025 -0.00003 -0.00028 2.80985 A31 1.11776 -0.00004 -0.00105 -0.00002 -0.00106 1.11670 A32 1.31775 -0.00008 -0.00128 -0.00019 -0.00147 1.31628 A33 1.11865 -0.00006 -0.00099 -0.00016 -0.00115 1.11750 A34 1.56595 0.00001 0.00050 -0.00023 0.00027 1.56622 A35 2.50699 0.00000 0.00013 -0.00004 0.00008 2.50707 A36 2.21336 0.00002 0.00028 -0.00007 0.00021 2.21357 A37 1.12828 -0.00005 -0.00096 -0.00014 -0.00110 1.12717 A38 1.33184 -0.00005 -0.00112 -0.00013 -0.00125 1.33059 A39 1.90079 0.00001 0.00030 -0.00002 0.00027 1.90107 A40 2.80603 -0.00002 -0.00053 -0.00012 -0.00065 2.80538 A41 1.68174 0.00003 0.00070 -0.00014 0.00056 1.68230 A42 1.13188 -0.00005 -0.00073 -0.00027 -0.00100 1.13087 A43 2.51416 0.00000 -0.00011 0.00003 -0.00009 2.51407 A44 2.20629 0.00000 0.00007 -0.00014 -0.00007 2.20622 A45 1.53489 0.00005 0.00066 0.00020 0.00085 1.53575 A46 2.82208 -0.00008 -0.00077 -0.00048 -0.00125 2.82083 A47 1.67776 0.00003 0.00043 0.00002 0.00046 1.67821 A48 1.88625 0.00006 0.00042 0.00032 0.00074 1.88700 A49 2.21806 -0.00003 -0.00028 -0.00024 -0.00052 2.21754 A50 1.53701 0.00004 0.00060 0.00011 0.00071 1.53772 A51 2.50319 0.00002 0.00007 0.00015 0.00022 2.50342 A52 1.56010 0.00000 0.00011 0.00015 0.00026 1.56037 A53 1.55962 0.00001 0.00024 0.00012 0.00036 1.55999 A54 1.56240 -0.00002 -0.00037 0.00011 -0.00026 1.56214 A55 3.13597 -0.00006 -0.00016 -0.00025 -0.00041 3.13556 A56 3.11677 0.00012 0.00021 0.00049 0.00070 3.11747 A57 3.11726 0.00002 0.00001 0.00006 0.00008 3.11734 A58 3.14126 -0.00001 -0.00022 0.00004 -0.00018 3.14108 A59 3.13615 -0.00003 0.00001 -0.00012 -0.00010 3.13605 A60 3.14254 0.00001 0.00053 -0.00014 0.00039 3.14293 D1 -0.01010 0.00001 0.00059 0.00042 0.00101 -0.00909 D2 3.10061 -0.00004 -0.00047 -0.00068 -0.00115 3.09946 D3 3.13391 0.00008 0.00001 0.00226 0.00226 3.13618 D4 -0.03855 0.00003 -0.00106 0.00116 0.00010 -0.03845 D5 -0.01143 0.00000 -0.00027 0.00006 -0.00021 -0.01164 D6 3.12551 0.00007 0.00011 0.00127 0.00138 3.12689 D7 3.12772 -0.00008 0.00032 -0.00180 -0.00147 3.12625 D8 -0.01852 -0.00001 0.00069 -0.00058 0.00011 -0.01841 D9 -2.49262 0.00000 -0.00003 0.00051 0.00048 -2.49215 D10 -3.12743 0.00001 0.00030 0.00046 0.00076 -3.12667 D11 2.52519 0.00002 0.00047 0.00060 0.00107 2.52626 D12 -0.61315 0.00002 0.00029 0.00056 0.00085 -0.61230 D13 0.98657 0.00002 0.00050 0.00065 0.00115 0.98772 D14 -2.50692 0.00001 -0.00041 0.00073 0.00033 -2.50660 D15 0.00218 0.00000 -0.00092 -0.00025 -0.00116 0.00102 D16 -3.13634 -0.00010 -0.00015 -0.00266 -0.00281 -3.13915 D17 -3.10840 0.00005 0.00015 0.00086 0.00101 -3.10739 D18 0.03626 -0.00005 0.00092 -0.00156 -0.00064 0.03562 D19 -2.51206 -0.00002 -0.00015 -0.00003 -0.00017 -2.51223 D20 3.13577 -0.00002 -0.00007 0.00004 -0.00003 3.13574 D21 2.49351 0.00000 -0.00003 0.00023 0.00020 2.49371 D22 0.18482 0.00002 0.00019 0.00030 0.00049 0.18531 D23 1.73099 0.00004 0.00105 0.00024 0.00129 1.73229 D24 -1.36839 0.00000 -0.00048 0.00032 -0.00016 -1.36856 D25 0.02764 -0.00001 0.00094 -0.00042 0.00052 0.02816 D26 -3.11754 -0.00008 0.00016 -0.00160 -0.00144 -3.11898 D27 -3.11703 0.00009 0.00017 0.00200 0.00217 -3.11486 D28 0.02098 0.00001 -0.00061 0.00082 0.00021 0.02119 D29 2.50105 -0.00001 -0.00001 -0.00036 -0.00037 2.50068 D30 -2.51302 -0.00006 -0.00031 -0.00071 -0.00102 -2.51404 D31 3.13232 -0.00002 -0.00019 -0.00050 -0.00069 3.13163 D32 0.95185 0.00002 0.00040 -0.00021 0.00019 0.95204 D33 -2.51420 0.00000 -0.00055 -0.00009 -0.00064 -2.51485 D34 -0.64522 0.00000 -0.00014 -0.00028 -0.00042 -0.64564 D35 -0.04868 0.00001 -0.00064 0.00087 0.00023 -0.04845 D36 3.13581 -0.00007 -0.00051 -0.00138 -0.00189 3.13392 D37 3.09654 0.00009 0.00015 0.00206 0.00220 3.09875 D38 -0.00216 0.00000 0.00028 -0.00019 0.00009 -0.00207 D39 3.13180 0.00001 0.00006 0.00062 0.00067 3.13248 D40 2.50528 0.00002 0.00041 0.00049 0.00090 2.50618 D41 -2.52048 -0.00002 -0.00012 0.00041 0.00029 -2.52019 D42 1.68287 0.00010 0.00134 0.00118 0.00252 1.68539 D43 -1.35316 0.00000 -0.00002 0.00041 0.00040 -1.35276 D44 0.18070 0.00001 0.00000 0.00071 0.00071 0.18141 D45 0.04048 -0.00001 0.00030 -0.00068 -0.00039 0.04009 D46 -3.09643 -0.00008 -0.00008 -0.00191 -0.00198 -3.09841 D47 3.13924 0.00008 0.00017 0.00156 0.00173 3.14097 D48 0.00233 0.00001 -0.00021 0.00034 0.00013 0.00247 D49 -2.50317 0.00000 -0.00014 0.00010 -0.00005 -2.50322 D50 -3.14049 0.00001 0.00003 0.00004 0.00007 -3.14043 D51 2.51442 -0.00001 0.00033 -0.00019 0.00015 2.51457 D52 -2.49290 -0.00002 -0.00072 -0.00005 -0.00077 -2.49367 D53 -0.62756 0.00001 0.00025 0.00002 0.00027 -0.62729 D54 0.96940 0.00001 0.00005 0.00018 0.00023 0.96963 D55 -2.51628 -0.00002 -0.00052 -0.00042 -0.00093 -2.51721 D56 -3.13561 -0.00002 -0.00012 -0.00061 -0.00074 -3.13635 D57 2.51080 -0.00001 0.00011 -0.00055 -0.00044 2.51036 D58 -1.32869 -0.00004 -0.00054 -0.00072 -0.00126 -1.32995 D59 0.20314 -0.00001 0.00008 -0.00044 -0.00036 0.20278 D60 1.71427 0.00001 0.00026 -0.00012 0.00014 1.71440 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004760 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-2.850615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003173 0.014822 0.022635 2 6 0 -0.017735 0.071225 1.448043 3 6 0 1.165155 0.031920 2.219912 4 6 0 2.422070 -0.066742 1.536982 5 6 0 2.479121 -0.089307 0.119477 6 6 0 1.261237 -0.072723 -0.632278 7 1 0 -0.920732 0.041989 -0.540618 8 1 0 1.120427 0.074094 3.300629 9 1 0 3.334922 -0.119067 2.118927 10 1 0 3.432869 -0.156858 -0.389146 11 1 0 1.292442 -0.130223 -1.714161 12 24 0 1.143360 -1.838454 0.829658 13 6 0 -0.337871 -2.855759 1.221647 14 6 0 1.510923 -2.951445 -0.580176 15 6 0 2.148709 -2.917018 1.922588 16 8 0 2.814858 -3.591588 2.636346 17 8 0 -1.295766 -3.505140 1.475605 18 8 0 1.755326 -3.648781 -1.509259 19 17 0 -1.607863 0.249085 2.285024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426676 0.000000 3 C 2.485663 1.412995 0.000000 4 C 2.854989 2.445321 1.433863 0.000000 5 C 2.480028 2.832869 2.480530 1.418832 0.000000 6 C 1.421021 2.446268 2.855726 2.460337 1.431311 7 H 1.082401 2.184269 3.459993 3.937330 3.465828 8 H 3.463671 2.174281 1.082465 2.196489 3.463016 9 H 3.938645 3.424414 2.177358 1.083835 2.175105 10 H 3.458591 3.915859 3.461986 2.177109 1.083003 11 H 2.167883 3.428802 3.939470 3.442385 2.184516 12 Cr 2.320763 2.318925 2.330575 2.296599 2.312602 13 C 3.129564 2.953130 3.405042 3.936410 4.099204 14 C 3.381631 3.948037 4.106155 3.692432 3.101411 15 C 4.099857 3.721326 3.122822 2.889202 3.369915 16 O 5.267186 4.780360 4.003093 3.713142 4.325890 17 O 4.023493 3.797961 4.372747 5.064450 5.268469 18 O 4.340360 5.072260 5.272815 4.749224 3.980768 19 Cl 2.787242 1.805735 2.782270 4.110921 4.637622 6 7 8 9 10 6 C 0.000000 7 H 2.186904 0.000000 8 H 3.938165 4.350005 0.000000 9 H 3.445497 5.020928 2.517483 0.000000 10 H 2.186819 4.360771 4.360639 2.510270 0.000000 11 H 1.083859 2.510976 5.021898 4.343319 2.517499 12 Cr 2.295421 3.110337 3.124750 3.069438 3.091132 13 C 3.706680 3.441257 3.877220 4.667334 4.908890 14 C 2.889999 3.856833 4.936296 4.316769 3.397069 15 C 3.924915 4.923878 3.450089 3.045354 3.822520 16 O 5.047777 6.103328 4.092627 3.549168 4.618757 17 O 4.771050 4.097308 4.688242 5.772575 6.086729 18 O 3.715024 4.660615 6.115384 5.302616 4.032657 19 Cl 4.104381 2.915354 2.916443 4.959259 5.720573 11 12 13 14 15 11 H 0.000000 12 Cr 3.067783 0.000000 13 C 4.324978 1.839187 0.000000 14 C 3.048434 1.833435 2.583362 0.000000 15 C 4.661047 1.835353 2.584211 2.582979 0.000000 16 O 5.764175 3.021839 3.533060 3.529312 1.186698 17 O 5.316342 3.023975 1.184801 3.522828 3.522795 18 O 3.554785 3.020317 3.531034 1.187100 3.530977 19 Cl 4.954707 3.747684 3.519050 5.308445 4.926196 16 17 18 19 16 O 0.000000 17 O 4.272238 0.000000 18 O 4.279243 4.270738 0.000000 19 Cl 5.868106 3.853151 6.395387 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.187586 -0.880797 -1.247423 2 6 0 1.716673 -0.442104 0.002786 3 6 0 1.199270 -0.892255 1.238186 4 6 0 0.107305 -1.821406 1.222235 5 6 0 -0.418343 -2.304041 -0.004077 6 6 0 0.112030 -1.809448 -1.238068 7 1 0 1.602482 -0.513722 -2.177321 8 1 0 1.618260 -0.541388 2.172567 9 1 0 -0.311938 -2.157549 2.163479 10 1 0 -1.238611 -3.011178 -0.007707 11 1 0 -0.309511 -2.141382 -2.179808 12 24 0 -0.558878 0.004286 -0.001456 13 6 0 -0.202295 1.775001 -0.347901 14 6 0 -2.040412 0.112234 -1.076112 15 6 0 -1.583062 0.512074 1.434414 16 8 0 -2.237154 0.816455 2.376627 17 8 0 0.034398 2.914176 -0.571531 18 8 0 -2.992873 0.156189 -1.783284 19 17 0 3.126170 0.686604 -0.000883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7587358 0.4956395 0.4480630 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 924.2017936299 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16756. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822723853 A.U. after 15 cycles Convg = 0.3961D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16756. 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 6 0.000136330 -0.000118033 -0.000017618 2 6 -0.000352294 0.000121650 0.000132304 3 6 0.000154000 -0.000193123 -0.000106162 4 6 0.000000245 0.000028616 0.000084902 5 6 -0.000061685 -0.000026268 -0.000034204 6 6 -0.000075682 0.000028247 -0.000064992 7 1 0.000007373 0.000082650 0.000015903 8 1 -0.000013051 0.000084803 -0.000020516 9 1 0.000001320 0.000042053 -0.000035463 10 1 -0.000006970 0.000051243 0.000005889 11 1 0.000029455 0.000045677 0.000016445 12 24 0.000045857 -0.000297072 0.000165188 13 6 -0.000002215 0.000048791 -0.000038983 14 6 -0.000002256 0.000007700 -0.000066375 15 6 -0.000018572 -0.000001717 0.000014421 16 8 -0.000062962 0.000042628 -0.000054626 17 8 0.000051853 0.000056028 -0.000013743 18 8 -0.000011802 0.000050666 0.000111876 19 17 0.000181058 -0.000054538 -0.000094247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352294 RMS 0.000094689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208183 RMS 0.000035988 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.31D+00 RLast= 1.27D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01905 0.02092 0.02146 0.02380 0.02641 Eigenvalues --- 0.02678 0.02850 0.02898 0.02951 0.03179 Eigenvalues --- 0.03414 0.03562 0.03747 0.04015 0.04105 Eigenvalues --- 0.04742 0.05208 0.05487 0.06587 0.08619 Eigenvalues --- 0.09256 0.14723 0.15103 0.15175 0.18030 Eigenvalues --- 0.18418 0.18569 0.18737 0.19083 0.20334 Eigenvalues --- 0.21605 0.24752 0.24882 0.25000 0.25000 Eigenvalues --- 0.25006 0.25049 0.31153 0.31785 0.32309 Eigenvalues --- 0.33941 0.34006 0.34101 0.34110 0.35712 Eigenvalues --- 0.36477 0.37118 0.37625 1.03988 1.04327 Eigenvalues --- 1.092791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06742983D-06. Quartic linear search produced a step of 0.44926. Iteration 1 RMS(Cart)= 0.00071589 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69603 0.00001 -0.00017 0.00010 -0.00007 2.69596 R2 2.68534 -0.00006 -0.00010 -0.00010 -0.00020 2.68514 R3 2.04544 -0.00001 -0.00010 0.00001 -0.00009 2.04535 R4 4.38561 -0.00001 0.00168 -0.00048 0.00120 4.38680 R5 2.67017 0.00005 -0.00016 0.00021 0.00005 2.67022 R6 4.38213 0.00001 0.00065 -0.00049 0.00015 4.38229 R7 3.41234 -0.00021 0.00021 -0.00085 -0.00064 3.41170 R8 2.70961 -0.00006 -0.00008 -0.00014 -0.00022 2.70939 R9 2.04556 -0.00002 -0.00010 0.00000 -0.00010 2.04546 R10 4.40415 -0.00006 0.00158 -0.00135 0.00023 4.40437 R11 2.68120 0.00000 -0.00007 0.00001 -0.00006 2.68114 R12 2.04815 -0.00002 -0.00006 -0.00003 -0.00009 2.04806 R13 4.33994 0.00003 0.00159 -0.00010 0.00149 4.34143 R14 2.70479 -0.00003 -0.00011 -0.00003 -0.00014 2.70464 R15 2.04658 -0.00001 -0.00005 -0.00001 -0.00006 2.04652 R16 4.37018 0.00005 0.00136 0.00010 0.00146 4.37165 R17 2.04820 -0.00002 -0.00006 -0.00002 -0.00008 2.04812 R18 4.33772 0.00008 0.00179 0.00031 0.00211 4.33982 R19 3.47556 -0.00011 -0.00030 -0.00033 -0.00063 3.47493 R20 3.46469 -0.00007 -0.00024 -0.00014 -0.00038 3.46431 R21 3.46832 -0.00009 -0.00031 -0.00023 -0.00054 3.46778 R22 2.23895 -0.00008 -0.00009 -0.00002 -0.00011 2.23884 R23 2.24329 -0.00012 -0.00010 -0.00006 -0.00016 2.24313 R24 2.24253 -0.00009 -0.00008 -0.00004 -0.00012 2.24241 A1 2.06676 0.00005 -0.00028 0.00029 0.00001 2.06676 A2 2.10181 -0.00003 0.00000 -0.00021 -0.00021 2.10160 A3 2.11461 -0.00002 0.00028 -0.00008 0.00020 2.11481 A4 2.23999 0.00002 0.00039 0.00075 0.00114 2.24113 A5 2.13224 -0.00008 0.00049 -0.00045 0.00004 2.13228 A6 2.07134 0.00003 -0.00026 0.00025 -0.00001 2.07133 A7 2.07914 0.00005 -0.00025 0.00021 -0.00004 2.07910 A8 2.27266 -0.00001 0.00007 -0.00024 -0.00017 2.27248 A9 2.06642 0.00004 -0.00027 0.00029 0.00001 2.06643 A10 2.10564 -0.00004 0.00003 -0.00025 -0.00022 2.10542 A11 2.11113 -0.00001 0.00024 -0.00003 0.00021 2.11134 A12 2.24778 0.00001 0.00058 0.00062 0.00120 2.24898 A13 2.10852 -0.00003 -0.00010 -0.00007 -0.00017 2.10835 A14 2.07818 0.00001 0.00017 0.00018 0.00035 2.07853 A15 2.09647 0.00002 -0.00008 -0.00011 -0.00019 2.09628 A16 2.21064 0.00002 0.00051 0.00043 0.00093 2.21157 A17 2.08327 0.00003 0.00023 0.00003 0.00027 2.08353 A18 2.10088 -0.00001 -0.00009 -0.00003 -0.00011 2.10077 A19 2.09832 -0.00001 -0.00011 0.00002 -0.00010 2.09822 A20 2.22146 0.00003 0.00040 0.00060 0.00101 2.22246 A21 2.10826 -0.00002 -0.00006 -0.00007 -0.00013 2.10813 A22 2.08150 0.00002 0.00019 0.00015 0.00034 2.08184 A23 2.09342 0.00000 -0.00012 -0.00008 -0.00020 2.09321 A24 2.20981 0.00004 0.00048 0.00052 0.00100 2.21081 A25 1.12758 0.00000 -0.00038 0.00018 -0.00020 1.12739 A26 1.33316 -0.00002 -0.00053 0.00005 -0.00048 1.33268 A27 1.12961 -0.00003 -0.00051 0.00000 -0.00051 1.12910 A28 1.69123 -0.00001 -0.00005 -0.00019 -0.00024 1.69099 A29 1.89217 0.00000 0.00020 -0.00006 0.00014 1.89231 A30 2.80985 0.00000 -0.00013 0.00000 -0.00012 2.80973 A31 1.11670 0.00001 -0.00048 0.00021 -0.00027 1.11643 A32 1.31628 -0.00001 -0.00066 0.00020 -0.00046 1.31583 A33 1.11750 0.00000 -0.00052 0.00013 -0.00038 1.11712 A34 1.56622 -0.00003 0.00012 -0.00028 -0.00016 1.56606 A35 2.50707 0.00000 0.00004 0.00001 0.00004 2.50711 A36 2.21357 0.00000 0.00009 -0.00014 -0.00004 2.21353 A37 1.12717 -0.00002 -0.00050 0.00013 -0.00037 1.12680 A38 1.33059 -0.00002 -0.00056 0.00013 -0.00043 1.33017 A39 1.90107 0.00000 0.00012 -0.00005 0.00008 1.90114 A40 2.80538 -0.00002 -0.00029 0.00005 -0.00024 2.80514 A41 1.68230 0.00000 0.00025 -0.00018 0.00007 1.68237 A42 1.13087 -0.00001 -0.00045 -0.00002 -0.00047 1.13040 A43 2.51407 0.00000 -0.00004 0.00010 0.00006 2.51413 A44 2.20622 -0.00001 -0.00003 -0.00010 -0.00013 2.20608 A45 1.53575 0.00002 0.00038 0.00008 0.00046 1.53621 A46 2.82083 -0.00005 -0.00056 -0.00019 -0.00076 2.82007 A47 1.67821 0.00000 0.00020 -0.00008 0.00013 1.67834 A48 1.88700 0.00004 0.00033 0.00020 0.00054 1.88753 A49 2.21754 -0.00003 -0.00023 -0.00019 -0.00043 2.21711 A50 1.53772 0.00001 0.00032 -0.00003 0.00029 1.53801 A51 2.50342 0.00002 0.00010 0.00019 0.00029 2.50371 A52 1.56037 0.00001 0.00012 0.00002 0.00014 1.56050 A53 1.55999 0.00001 0.00016 0.00001 0.00017 1.56015 A54 1.56214 0.00000 -0.00012 0.00012 0.00000 1.56215 A55 3.13556 -0.00004 -0.00018 -0.00011 -0.00029 3.13527 A56 3.11747 0.00006 0.00031 0.00013 0.00044 3.11791 A57 3.11734 0.00003 0.00003 0.00010 0.00013 3.11747 A58 3.14108 0.00000 -0.00008 0.00003 -0.00006 3.14102 A59 3.13605 -0.00003 -0.00005 -0.00009 -0.00014 3.13591 A60 3.14293 -0.00001 0.00018 -0.00014 0.00003 3.14297 D1 -0.00909 -0.00001 0.00045 -0.00038 0.00008 -0.00901 D2 3.09946 0.00000 -0.00052 0.00017 -0.00035 3.09912 D3 3.13618 0.00004 0.00102 0.00059 0.00160 3.13778 D4 -0.03845 0.00004 0.00005 0.00113 0.00118 -0.03727 D5 -0.01164 0.00000 -0.00009 0.00024 0.00014 -0.01149 D6 3.12689 0.00003 0.00062 0.00043 0.00104 3.12793 D7 3.12625 -0.00004 -0.00066 -0.00073 -0.00140 3.12485 D8 -0.01841 -0.00001 0.00005 -0.00054 -0.00049 -0.01891 D9 -2.49215 -0.00001 0.00021 0.00009 0.00030 -2.49185 D10 -3.12667 0.00000 0.00034 -0.00002 0.00032 -3.12635 D11 2.52626 0.00000 0.00048 0.00000 0.00048 2.52674 D12 -0.61230 0.00000 0.00038 0.00012 0.00050 -0.61180 D13 0.98772 0.00001 0.00052 0.00007 0.00058 0.98830 D14 -2.50660 0.00001 0.00015 0.00069 0.00084 -2.50576 D15 0.00102 0.00001 -0.00052 0.00061 0.00009 0.00111 D16 -3.13915 -0.00004 -0.00126 -0.00074 -0.00200 -3.14115 D17 -3.10739 0.00000 0.00045 0.00006 0.00052 -3.10688 D18 0.03562 -0.00005 -0.00029 -0.00128 -0.00157 0.03405 D19 -2.51223 -0.00001 -0.00008 0.00000 -0.00008 -2.51231 D20 3.13574 -0.00001 -0.00001 0.00004 0.00003 3.13577 D21 2.49371 0.00001 0.00009 0.00015 0.00024 2.49395 D22 0.18531 0.00002 0.00022 0.00026 0.00048 0.18578 D23 1.73229 -0.00001 0.00058 -0.00010 0.00048 1.73277 D24 -1.36856 0.00003 -0.00007 0.00046 0.00039 -1.36817 D25 0.02816 -0.00002 0.00023 -0.00072 -0.00048 0.02768 D26 -3.11898 -0.00004 -0.00065 -0.00069 -0.00134 -3.12032 D27 -3.11486 0.00004 0.00098 0.00063 0.00161 -3.11325 D28 0.02119 0.00001 0.00010 0.00066 0.00075 0.02194 D29 2.50068 0.00000 -0.00017 0.00000 -0.00017 2.50051 D30 -2.51404 -0.00003 -0.00046 -0.00011 -0.00057 -2.51461 D31 3.13163 -0.00001 -0.00031 -0.00004 -0.00035 3.13128 D32 0.95204 0.00002 0.00008 0.00013 0.00022 0.95226 D33 -2.51485 0.00001 -0.00029 0.00032 0.00003 -2.51482 D34 -0.64564 0.00001 -0.00019 0.00019 0.00000 -0.64564 D35 -0.04845 0.00001 0.00010 0.00059 0.00069 -0.04776 D36 3.13392 -0.00003 -0.00085 -0.00012 -0.00097 3.13295 D37 3.09875 0.00004 0.00099 0.00057 0.00156 3.10030 D38 -0.00207 0.00000 0.00004 -0.00014 -0.00010 -0.00217 D39 3.13248 0.00001 0.00030 0.00017 0.00047 3.13295 D40 2.50618 -0.00001 0.00041 0.00003 0.00043 2.50662 D41 -2.52019 -0.00001 0.00013 0.00012 0.00025 -2.51994 D42 1.68539 0.00006 0.00113 0.00046 0.00160 1.68699 D43 -1.35276 -0.00001 0.00018 0.00014 0.00032 -1.35244 D44 0.18141 0.00001 0.00032 0.00036 0.00068 0.18209 D45 0.04009 -0.00001 -0.00017 -0.00035 -0.00052 0.03957 D46 -3.09841 -0.00003 -0.00089 -0.00054 -0.00143 -3.09984 D47 3.14097 0.00003 0.00078 0.00036 0.00114 -3.14108 D48 0.00247 0.00000 0.00006 0.00017 0.00023 0.00269 D49 -2.50322 0.00000 -0.00002 0.00001 -0.00001 -2.50324 D50 -3.14043 0.00000 0.00003 -0.00001 0.00002 -3.14041 D51 2.51457 -0.00001 0.00007 -0.00016 -0.00009 2.51447 D52 -2.49367 0.00000 -0.00035 0.00037 0.00003 -2.49364 D53 -0.62729 0.00000 0.00012 -0.00002 0.00010 -0.62719 D54 0.96963 0.00001 0.00010 0.00011 0.00021 0.96984 D55 -2.51721 0.00001 -0.00042 0.00006 -0.00036 -2.51757 D56 -3.13635 -0.00002 -0.00033 -0.00012 -0.00045 -3.13680 D57 2.51036 -0.00001 -0.00020 -0.00015 -0.00035 2.51001 D58 -1.32995 -0.00002 -0.00056 -0.00007 -0.00064 -1.33058 D59 0.20278 0.00000 -0.00016 -0.00006 -0.00022 0.20257 D60 1.71440 0.00001 0.00006 0.00009 0.00015 1.71455 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003000 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-8.256431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003176 0.014576 0.022653 2 6 0 -0.017573 0.070515 1.448045 3 6 0 1.165420 0.031333 2.219812 4 6 0 2.422217 -0.066606 1.536809 5 6 0 2.478894 -0.089170 0.119322 6 6 0 1.261081 -0.072463 -0.632401 7 1 0 -0.920804 0.043145 -0.540316 8 1 0 1.120641 0.075018 3.300413 9 1 0 3.335382 -0.117582 2.118296 10 1 0 3.432628 -0.155273 -0.389449 11 1 0 1.292564 -0.128636 -1.714304 12 24 0 1.143394 -1.839400 0.829844 13 6 0 -0.337981 -2.856042 1.221440 14 6 0 1.511126 -2.952312 -0.579747 15 6 0 2.148231 -2.917890 1.922841 16 8 0 2.814056 -3.592618 2.636646 17 8 0 -1.296280 -3.504789 1.475220 18 8 0 1.755751 -3.650037 -1.508372 19 17 0 -1.607299 0.248260 2.285082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426640 0.000000 3 C 2.485678 1.413022 0.000000 4 C 2.854999 2.445252 1.433746 0.000000 5 C 2.479775 2.832552 2.480281 1.418799 0.000000 6 C 1.420914 2.446151 2.855703 2.460435 1.431235 7 H 1.082354 2.184068 3.459881 3.937294 3.465628 8 H 3.463537 2.174125 1.082411 2.196465 3.462824 9 H 3.938627 3.424460 2.177434 1.083788 2.174921 10 H 3.458297 3.915514 3.461690 2.176984 1.082971 11 H 2.167960 3.428785 3.939419 3.442339 2.184289 12 Cr 2.321396 2.319007 2.330695 2.297387 2.313375 13 C 3.129524 2.952753 3.404981 3.936891 4.099394 14 C 3.382191 3.947954 4.105993 3.692857 3.102072 15 C 4.100161 3.721116 3.122823 2.890313 3.371004 16 O 5.267433 4.780109 4.003095 3.714289 4.327055 17 O 4.022992 3.797188 4.372475 5.064793 5.268478 18 O 4.341076 5.072237 5.272602 4.749556 3.981469 19 Cl 2.786902 1.805396 2.781957 4.110481 4.636955 6 7 8 9 10 6 C 0.000000 7 H 2.186886 0.000000 8 H 3.938083 4.349680 0.000000 9 H 3.445446 5.020874 2.517851 0.000000 10 H 2.186664 4.360562 4.360436 2.509913 0.000000 11 H 1.083818 2.511326 5.021794 4.343046 2.517106 12 Cr 2.296535 3.111627 3.125576 3.070762 3.092499 13 C 3.707025 3.442201 3.878250 4.668738 4.909848 14 C 2.891163 3.858575 4.936886 4.317759 3.398795 15 C 3.925907 4.924819 3.451252 3.047827 3.824710 16 O 5.048751 6.104182 4.093873 3.551949 4.621171 17 O 4.771061 4.097707 4.689121 5.773995 6.087596 18 O 3.716323 4.662689 6.115866 5.303414 4.034511 19 Cl 4.103922 2.914828 2.915916 4.959007 5.719862 11 12 13 14 15 11 H 0.000000 12 Cr 3.069471 0.000000 13 C 4.326201 1.838853 0.000000 14 C 3.050924 1.833234 2.583165 0.000000 15 C 4.662716 1.835069 2.583997 2.582641 0.000000 16 O 5.765837 3.021493 3.532802 3.528853 1.186634 17 O 5.317292 3.023581 1.184742 3.522733 3.522708 18 O 3.557698 3.020040 3.530725 1.187016 3.530340 19 Cl 4.954427 3.747313 3.518407 5.308058 4.925416 16 17 18 19 16 O 0.000000 17 O 4.272176 0.000000 18 O 4.278374 4.270575 0.000000 19 Cl 5.867224 3.852011 6.395085 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.188148 -0.880793 -1.247268 2 6 0 1.716591 -0.441410 0.002929 3 6 0 1.199306 -0.891692 1.238362 4 6 0 0.108259 -1.821740 1.222444 5 6 0 -0.416915 -2.304595 -0.003947 6 6 0 0.113360 -1.810170 -1.237959 7 1 0 1.604057 -0.514610 -2.177009 8 1 0 1.619176 -0.541558 2.172560 9 1 0 -0.310293 -2.159160 2.163485 10 1 0 -1.235936 -3.013127 -0.007595 11 1 0 -0.307272 -2.143588 -2.179532 12 24 0 -0.559156 0.004402 -0.001381 13 6 0 -0.202826 1.774672 -0.348592 14 6 0 -2.040665 0.111472 -1.075818 15 6 0 -1.583190 0.512371 1.434168 16 8 0 -2.237324 0.817021 2.376186 17 8 0 0.034070 2.913631 -0.572794 18 8 0 -2.993377 0.155202 -1.782524 19 17 0 3.125332 0.687699 -0.000683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7587105 0.4957104 0.4480619 Standard basis: LANL2DZ (5D, 7F) There are 148 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. 148 basis functions, 385 primitive gaussians, 150 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 924.1894933265 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= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16756. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 67231184. SCF Done: E(RB+HF-LYP) = -672.822724913 A.U. after 13 cycles Convg = 0.9137D-09 -V/T = 2.0897 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 25571 LenC2= 3351 LenP2D= 16756. 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 6 0.000131891 -0.000071706 0.000004486 2 6 -0.000249247 0.000092548 0.000119710 3 6 0.000106265 -0.000100023 -0.000113992 4 6 -0.000016709 0.000026664 0.000016625 5 6 -0.000024497 -0.000000798 -0.000018482 6 6 -0.000054106 0.000016727 -0.000014970 7 1 -0.000016895 0.000025352 -0.000018092 8 1 -0.000000408 0.000018742 0.000021390 9 1 0.000011413 -0.000002450 0.000006167 10 1 0.000015604 0.000004628 -0.000005692 11 1 -0.000000218 0.000001418 -0.000013437 12 24 0.000076046 0.000005070 0.000062011 13 6 0.000045299 0.000067803 -0.000041688 14 6 -0.000010596 0.000024387 0.000028901 15 6 -0.000048613 0.000024734 -0.000017631 16 8 0.000018593 -0.000036728 0.000033859 17 8 -0.000065140 -0.000030921 0.000015155 18 8 0.000016847 -0.000029636 -0.000030580 19 17 0.000064469 -0.000035811 -0.000033742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249247 RMS 0.000057741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077283 RMS 0.000019945 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 1.28D+00 RLast= 7.47D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01795 0.01921 0.02202 0.02396 0.02636 Eigenvalues --- 0.02648 0.02840 0.02897 0.02946 0.03018 Eigenvalues --- 0.03422 0.03560 0.03753 0.04061 0.04104 Eigenvalues --- 0.04749 0.05223 0.05477 0.06562 0.08512 Eigenvalues --- 0.09047 0.14470 0.15086 0.15191 0.16613 Eigenvalues --- 0.18418 0.18540 0.18735 0.18829 0.19289 Eigenvalues --- 0.22527 0.24688 0.24797 0.24997 0.25000 Eigenvalues --- 0.25001 0.25070 0.31208 0.31771 0.32105 Eigenvalues --- 0.33941 0.34005 0.34104 0.34109 0.35859 Eigenvalues --- 0.36481 0.37374 0.38015 1.03987 1.04327 Eigenvalues --- 1.180791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08626954D-07. Quartic linear search produced a step of 0.26678. Iteration 1 RMS(Cart)= 0.00032027 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69596 0.00004 -0.00002 0.00009 0.00007 2.69603 R2 2.68514 -0.00004 -0.00005 -0.00004 -0.00009 2.68504 R3 2.04535 0.00002 -0.00002 0.00005 0.00003 2.04538 R4 4.38680 -0.00002 0.00032 -0.00040 -0.00008 4.38672 R5 2.67022 0.00005 0.00001 0.00012 0.00014 2.67036 R6 4.38229 0.00002 0.00004 -0.00001 0.00003 4.38231 R7 3.41170 -0.00008 -0.00017 -0.00036 -0.00053 3.41117 R8 2.70939 -0.00003 -0.00006 -0.00005 -0.00011 2.70928 R9 2.04546 0.00002 -0.00003 0.00004 0.00002 2.04548 R10 4.40437 -0.00005 0.00006 -0.00074 -0.00068 4.40370 R11 2.68114 0.00001 -0.00002 0.00001 -0.00001 2.68113 R12 2.04806 0.00001 -0.00002 0.00002 0.00000 2.04806 R13 4.34143 0.00000 0.00040 -0.00022 0.00018 4.34161 R14 2.70464 0.00000 -0.00004 0.00001 -0.00003 2.70461 R15 2.04652 0.00002 -0.00002 0.00002 0.00001 2.04653 R16 4.37165 0.00002 0.00039 -0.00005 0.00034 4.37199 R17 2.04812 0.00001 -0.00002 0.00002 0.00000 2.04812 R18 4.33982 0.00002 0.00056 -0.00010 0.00046 4.34028 R19 3.47493 -0.00001 -0.00017 -0.00003 -0.00020 3.47473 R20 3.46431 0.00001 -0.00010 0.00003 -0.00007 3.46424 R21 3.46778 0.00000 -0.00014 0.00002 -0.00013 3.46765 R22 2.23884 0.00007 -0.00003 0.00005 0.00002 2.23886 R23 2.24313 0.00004 -0.00004 0.00003 -0.00001 2.24312 R24 2.24241 0.00005 -0.00003 0.00003 0.00000 2.24241 A1 2.06676 0.00005 0.00000 0.00022 0.00022 2.06699 A2 2.10160 -0.00003 -0.00006 -0.00007 -0.00012 2.10148 A3 2.11481 -0.00002 0.00005 -0.00016 -0.00011 2.11470 A4 2.24113 0.00000 0.00030 0.00013 0.00043 2.24156 A5 2.13228 -0.00008 0.00001 -0.00036 -0.00035 2.13193 A6 2.07133 0.00004 0.00000 0.00019 0.00019 2.07152 A7 2.07910 0.00004 -0.00001 0.00019 0.00018 2.07928 A8 2.27248 -0.00001 -0.00005 -0.00023 -0.00027 2.27221 A9 2.06643 0.00004 0.00000 0.00021 0.00022 2.06665 A10 2.10542 -0.00004 -0.00006 -0.00010 -0.00016 2.10526 A11 2.11134 0.00000 0.00006 -0.00011 -0.00006 2.11128 A12 2.24898 -0.00001 0.00032 0.00002 0.00034 2.24932 A13 2.10835 -0.00001 -0.00004 0.00000 -0.00004 2.10831 A14 2.07853 0.00000 0.00009 -0.00002 0.00007 2.07861 A15 2.09628 0.00001 -0.00005 0.00002 -0.00003 2.09625 A16 2.21157 0.00000 0.00025 -0.00006 0.00019 2.21176 A17 2.08353 0.00000 0.00007 -0.00007 0.00001 2.08354 A18 2.10077 0.00000 -0.00003 0.00002 -0.00001 2.10075 A19 2.09822 0.00000 -0.00003 0.00005 0.00002 2.09824 A20 2.22246 0.00001 0.00027 0.00005 0.00032 2.22278 A21 2.10813 -0.00001 -0.00004 -0.00001 -0.00004 2.10809 A22 2.08184 0.00001 0.00009 -0.00003 0.00006 2.08190 A23 2.09321 0.00000 -0.00005 0.00004 -0.00002 2.09320 A24 2.21081 0.00001 0.00027 -0.00001 0.00026 2.21107 A25 1.12739 0.00000 -0.00005 0.00009 0.00004 1.12742 A26 1.33268 0.00000 -0.00013 0.00006 -0.00007 1.33262 A27 1.12910 -0.00001 -0.00014 0.00006 -0.00008 1.12902 A28 1.69099 -0.00002 -0.00006 -0.00018 -0.00024 1.69075 A29 1.89231 0.00000 0.00004 0.00004 0.00008 1.89239 A30 2.80973 0.00000 -0.00003 0.00000 -0.00004 2.80969 A31 1.11643 0.00002 -0.00007 0.00013 0.00006 1.11649 A32 1.31583 0.00001 -0.00012 0.00016 0.00004 1.31586 A33 1.11712 0.00001 -0.00010 0.00011 0.00001 1.11713 A34 1.56606 -0.00003 -0.00004 -0.00017 -0.00021 1.56584 A35 2.50711 0.00000 0.00001 0.00008 0.00009 2.50720 A36 2.21353 0.00000 -0.00001 -0.00013 -0.00014 2.21339 A37 1.12680 0.00000 -0.00010 0.00011 0.00001 1.12681 A38 1.33017 0.00000 -0.00011 0.00010 -0.00001 1.33016 A39 1.90114 0.00000 0.00002 0.00000 0.00002 1.90116 A40 2.80514 -0.00001 -0.00006 0.00004 -0.00003 2.80512 A41 1.68237 0.00000 0.00002 -0.00010 -0.00008 1.68229 A42 1.13040 0.00000 -0.00013 0.00003 -0.00010 1.13030 A43 2.51413 0.00000 0.00002 0.00010 0.00012 2.51425 A44 2.20608 -0.00001 -0.00004 -0.00008 -0.00011 2.20597 A45 1.53621 0.00001 0.00012 0.00008 0.00020 1.53641 A46 2.82007 -0.00003 -0.00020 -0.00012 -0.00033 2.81975 A47 1.67834 0.00000 0.00003 -0.00007 -0.00003 1.67830 A48 1.88753 0.00002 0.00014 0.00018 0.00032 1.88785 A49 2.21711 -0.00002 -0.00011 -0.00018 -0.00030 2.21681 A50 1.53801 0.00000 0.00008 0.00000 0.00007 1.53809 A51 2.50371 0.00002 0.00008 0.00021 0.00029 2.50400 A52 1.56050 0.00001 0.00004 -0.00002 0.00002 1.56053 A53 1.56015 0.00001 0.00004 -0.00002 0.00002 1.56018 A54 1.56215 0.00000 0.00000 0.00004 0.00004 1.56219 A55 3.13527 -0.00002 -0.00008 -0.00005 -0.00013 3.13514 A56 3.11791 0.00001 0.00012 -0.00001 0.00010 3.11801 A57 3.11747 0.00002 0.00004 0.00008 0.00011 3.11758 A58 3.14102 -0.00001 -0.00001 -0.00001 -0.00002 3.14100 A59 3.13591 -0.00001 -0.00004 -0.00004 -0.00008 3.13583 A60 3.14297 -0.00001 0.00001 -0.00007 -0.00006 3.14290 D1 -0.00901 -0.00001 0.00002 -0.00035 -0.00033 -0.00934 D2 3.09912 0.00002 -0.00009 0.00027 0.00018 3.09930 D3 3.13778 0.00000 0.00043 -0.00010 0.00033 3.13811 D4 -0.03727 0.00003 0.00031 0.00053 0.00084 -0.03643 D5 -0.01149 0.00000 0.00004 0.00015 0.00019 -0.01130 D6 3.12793 0.00000 0.00028 0.00000 0.00028 3.12821 D7 3.12485 -0.00001 -0.00037 -0.00011 -0.00048 3.12438 D8 -0.01891 -0.00001 -0.00013 -0.00026 -0.00039 -0.01930 D9 -2.49185 -0.00001 0.00008 -0.00010 -0.00002 -2.49187 D10 -3.12635 -0.00001 0.00008 -0.00016 -0.00008 -3.12643 D11 2.52674 -0.00001 0.00013 -0.00017 -0.00004 2.52669 D12 -0.61180 -0.00001 0.00013 -0.00002 0.00011 -0.61169 D13 0.98830 0.00000 0.00016 -0.00009 0.00006 0.98836 D14 -2.50576 0.00002 0.00022 0.00061 0.00083 -2.50492 D15 0.00111 0.00001 0.00002 0.00047 0.00050 0.00160 D16 -3.14115 0.00000 -0.00053 0.00011 -0.00042 -3.14157 D17 -3.10688 -0.00001 0.00014 -0.00016 -0.00002 -3.10690 D18 0.03405 -0.00002 -0.00042 -0.00052 -0.00094 0.03312 D19 -2.51231 -0.00001 -0.00002 -0.00001 -0.00003 -2.51234 D20 3.13577 -0.00001 0.00001 0.00001 0.00002 3.13579 D21 2.49395 0.00000 0.00006 0.00005 0.00011 2.49406 D22 0.18578 0.00001 0.00013 0.00020 0.00033 0.18611 D23 1.73277 -0.00002 0.00013 -0.00006 0.00007 1.73284 D24 -1.36817 0.00003 0.00010 0.00036 0.00046 -1.36771 D25 0.02768 -0.00001 -0.00013 -0.00039 -0.00052 0.02716 D26 -3.12032 0.00000 -0.00036 -0.00009 -0.00045 -3.12077 D27 -3.11325 0.00000 0.00043 -0.00003 0.00040 -3.11285 D28 0.02194 0.00001 0.00020 0.00027 0.00047 0.02241 D29 2.50051 0.00000 -0.00005 0.00011 0.00006 2.50057 D30 -2.51461 -0.00001 -0.00015 0.00010 -0.00005 -2.51466 D31 3.13128 -0.00001 -0.00009 0.00011 0.00002 3.13130 D32 0.95226 0.00002 0.00006 0.00028 0.00034 0.95259 D33 -2.51482 0.00002 0.00001 0.00046 0.00047 -2.51435 D34 -0.64564 0.00001 0.00000 0.00034 0.00034 -0.64530 D35 -0.04776 0.00001 0.00018 0.00021 0.00039 -0.04737 D36 3.13295 0.00000 -0.00026 0.00023 -0.00003 3.13293 D37 3.10030 0.00000 0.00042 -0.00009 0.00032 3.10062 D38 -0.00217 0.00000 -0.00003 -0.00007 -0.00010 -0.00227 D39 3.13295 0.00000 0.00013 -0.00008 0.00005 3.13299 D40 2.50662 -0.00002 0.00012 -0.00014 -0.00003 2.50659 D41 -2.51994 -0.00001 0.00007 -0.00007 0.00000 -2.51994 D42 1.68699 0.00003 0.00043 0.00019 0.00062 1.68760 D43 -1.35244 0.00000 0.00009 0.00002 0.00010 -1.35234 D44 0.18209 0.00001 0.00018 0.00013 0.00031 0.18240 D45 0.03957 0.00000 -0.00014 -0.00008 -0.00022 0.03935 D46 -3.09984 0.00000 -0.00038 0.00007 -0.00031 -3.10015 D47 -3.14108 0.00000 0.00030 -0.00011 0.00019 -3.14089 D48 0.00269 0.00000 0.00006 0.00005 0.00011 0.00280 D49 -2.50324 0.00000 0.00000 -0.00002 -0.00002 -2.50326 D50 -3.14041 0.00000 0.00000 -0.00002 -0.00001 -3.14042 D51 2.51447 -0.00001 -0.00002 -0.00006 -0.00009 2.51438 D52 -2.49364 0.00001 0.00001 0.00045 0.00046 -2.49319 D53 -0.62719 0.00000 0.00003 0.00005 0.00008 -0.62711 D54 0.96984 0.00000 0.00006 0.00010 0.00015 0.96999 D55 -2.51757 0.00001 -0.00010 0.00017 0.00008 -2.51749 D56 -3.13680 -0.00001 -0.00012 0.00010 -0.00002 -3.13682 D57 2.51001 0.00000 -0.00009 0.00007 -0.00002 2.50999 D58 -1.33058 -0.00001 -0.00017 0.00018 0.00001 -1.33057 D59 0.20257 0.00001 -0.00006 0.00017 0.00011 0.20268 D60 1.71455 0.00000 0.00004 0.00021 0.00025 1.71481 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.971562D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4266 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4209 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0824 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3214 -DE/DX = 0.0 ! ! R5 R(2,3) 1.413 -DE/DX = 0.0 ! ! R6 R(2,12) 2.319 -DE/DX = 0.0 ! ! R7 R(2,19) 1.8054 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0824 -DE/DX = 0.0 ! ! R10 R(3,12) 2.3307 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4188 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R13 R(4,12) 2.2974 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4312 -DE/DX = 0.0 ! ! R15 R(5,10) 1.083 -DE/DX = 0.0 ! ! R16 R(5,12) 2.3134 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0838 -DE/DX = 0.0 ! ! R18 R(6,12) 2.2965 -DE/DX = 0.0 ! ! R19 R(12,13) 1.8389 -DE/DX = 0.0 ! ! R20 R(12,14) 1.8332 -DE/DX = 0.0 ! ! R21 R(12,15) 1.8351 -DE/DX = 0.0 ! ! R22 R(13,17) 1.1847 -DE/DX = 0.0001 ! ! R23 R(14,18) 1.187 -DE/DX = 0.0 ! ! R24 R(15,16) 1.1866 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.4169 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4129 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.1696 -DE/DX = 0.0 ! ! A4 A(7,1,12) 128.4073 -DE/DX = 0.0 ! ! A5 A(1,2,3) 122.1705 -DE/DX = -0.0001 ! ! A6 A(1,2,19) 118.6784 -DE/DX = 0.0 ! ! A7 A(3,2,19) 119.1239 -DE/DX = 0.0 ! ! A8 A(12,2,19) 130.2036 -DE/DX = 0.0 ! ! A9 A(2,3,4) 118.3976 -DE/DX = 0.0 ! ! A10 A(2,3,8) 120.6315 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.9708 -DE/DX = 0.0 ! ! A12 A(8,3,12) 128.8572 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7998 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.0913 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.1079 -DE/DX = 0.0 ! ! A16 A(9,4,12) 126.7138 -DE/DX = 0.0 ! ! A17 A(4,5,6) 119.3777 -DE/DX = 0.0 ! ! A18 A(4,5,10) 120.3651 -DE/DX = 0.0 ! ! A19 A(6,5,10) 120.2191 -DE/DX = 0.0 ! ! A20 A(10,5,12) 127.3378 -DE/DX = 0.0 ! ! A21 A(1,6,5) 120.7871 -DE/DX = 0.0 ! ! A22 A(1,6,11) 119.2805 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.9323 -DE/DX = 0.0 ! ! A24 A(11,6,12) 126.67 -DE/DX = 0.0 ! ! A25 A(1,12,3) 64.5945 -DE/DX = 0.0 ! ! A26 A(1,12,4) 76.3571 -DE/DX = 0.0 ! ! A27 A(1,12,5) 64.6926 -DE/DX = 0.0 ! ! A28 A(1,12,13) 96.8865 -DE/DX = 0.0 ! ! A29 A(1,12,14) 108.4213 -DE/DX = 0.0 ! ! A30 A(1,12,15) 160.9854 -DE/DX = 0.0 ! ! A31 A(2,12,4) 63.9668 -DE/DX = 0.0 ! ! A32 A(2,12,5) 75.3913 -DE/DX = 0.0 ! ! A33 A(2,12,6) 64.0062 -DE/DX = 0.0 ! ! A34 A(2,12,13) 89.7284 -DE/DX = 0.0 ! ! A35 A(2,12,14) 143.6471 -DE/DX = 0.0 ! ! A36 A(2,12,15) 126.826 -DE/DX = 0.0 ! ! A37 A(3,12,5) 64.5611 -DE/DX = 0.0 ! ! A38 A(3,12,6) 76.2129 -DE/DX = 0.0 ! ! A39 A(3,12,13) 108.9274 -DE/DX = 0.0 ! ! A40 A(3,12,14) 160.7228 -DE/DX = 0.0 ! ! A41 A(3,12,15) 96.3926 -DE/DX = 0.0 ! ! A42 A(4,12,6) 64.7672 -DE/DX = 0.0 ! ! A43 A(4,12,13) 144.0492 -DE/DX = 0.0 ! ! A44 A(4,12,14) 126.3993 -DE/DX = 0.0 ! ! A45 A(4,12,15) 88.0184 -DE/DX = 0.0 ! ! A46 A(5,12,13) 161.5784 -DE/DX = 0.0 ! ! A47 A(5,12,14) 96.1617 -DE/DX = 0.0 ! ! A48 A(5,12,15) 108.1477 -DE/DX = 0.0 ! ! A49 A(6,12,13) 127.0311 -DE/DX = 0.0 ! ! A50 A(6,12,14) 88.1216 -DE/DX = 0.0 ! ! A51 A(6,12,15) 143.452 -DE/DX = 0.0 ! ! A52 A(13,12,14) 89.4103 -DE/DX = 0.0 ! ! A53 A(13,12,15) 89.3902 -DE/DX = 0.0 ! ! A54 A(14,12,15) 89.5044 -DE/DX = 0.0 ! ! A55 L(12,13,17,2,-1) 179.6378 -DE/DX = 0.0 ! ! A56 L(12,14,18,6,-1) 178.643 -DE/DX = 0.0 ! ! A57 L(12,15,16,4,-1) 178.6179 -DE/DX = 0.0 ! ! A58 L(12,13,17,2,-2) 179.9673 -DE/DX = 0.0 ! ! A59 L(12,14,18,6,-2) 179.6745 -DE/DX = 0.0 ! ! A60 L(12,15,16,4,-2) 180.0787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5163 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 177.5662 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7818 -DE/DX = 0.0 ! ! D4 D(7,1,2,19) -2.1357 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6585 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.2172 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.041 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -1.0832 -DE/DX = 0.0 ! ! D9 D(7,1,12,3) -142.7724 -DE/DX = 0.0 ! ! D10 D(7,1,12,4) -179.1266 -DE/DX = 0.0 ! ! D11 D(7,1,12,5) 144.7714 -DE/DX = 0.0 ! ! D12 D(7,1,12,13) -35.0537 -DE/DX = 0.0 ! ! D13 D(7,1,12,14) 56.6253 -DE/DX = 0.0 ! ! D14 D(7,1,12,15) -143.5694 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0634 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -179.9747 -DE/DX = 0.0 ! ! D17 D(19,2,3,4) -178.0109 -DE/DX = 0.0 ! ! D18 D(19,2,3,8) 1.951 -DE/DX = 0.0 ! ! D19 D(19,2,12,4) -143.9448 -DE/DX = 0.0 ! ! D20 D(19,2,12,5) 179.6665 -DE/DX = 0.0 ! ! D21 D(19,2,12,6) 142.8928 -DE/DX = 0.0 ! ! D22 D(19,2,12,13) 10.6444 -DE/DX = 0.0 ! ! D23 D(19,2,12,14) 99.2805 -DE/DX = 0.0 ! ! D24 D(19,2,12,15) -78.3904 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.5859 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -178.7809 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) -178.3759 -DE/DX = 0.0 ! ! D28 D(8,3,4,9) 1.2573 -DE/DX = 0.0 ! ! D29 D(8,3,12,1) 143.2688 -DE/DX = 0.0 ! ! D30 D(8,3,12,5) -144.0765 -DE/DX = 0.0 ! ! D31 D(8,3,12,6) 179.4094 -DE/DX = 0.0 ! ! D32 D(8,3,12,13) 54.5603 -DE/DX = 0.0 ! ! D33 D(8,3,12,14) -144.0886 -DE/DX = 0.0 ! ! D34 D(8,3,12,15) -36.9925 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -2.7363 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 179.505 -DE/DX = 0.0 ! ! D37 D(9,4,5,6) 177.6342 -DE/DX = 0.0 ! ! D38 D(9,4,5,10) -0.1245 -DE/DX = 0.0 ! ! D39 D(9,4,12,1) 179.5047 -DE/DX = 0.0 ! ! D40 D(9,4,12,2) 143.6186 -DE/DX = 0.0 ! ! D41 D(9,4,12,6) -144.3818 -DE/DX = 0.0 ! ! D42 D(9,4,12,13) 96.6573 -DE/DX = 0.0 ! ! D43 D(9,4,12,14) -77.4892 -DE/DX = 0.0 ! ! D44 D(9,4,12,15) 10.4327 -DE/DX = 0.0 ! ! D45 D(4,5,6,1) 2.2673 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) -177.6077 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) -179.9707 -DE/DX = 0.0 ! ! D48 D(10,5,6,11) 0.1543 -DE/DX = 0.0 ! ! D49 D(10,5,12,1) -143.4248 -DE/DX = 0.0 ! ! D50 D(10,5,12,2) -179.9323 -DE/DX = 0.0 ! ! D51 D(10,5,12,3) 144.0687 -DE/DX = 0.0 ! ! D52 D(10,5,12,13) -142.8752 -DE/DX = 0.0 ! ! D53 D(10,5,12,14) -35.9353 -DE/DX = 0.0 ! ! D54 D(10,5,12,15) 55.5678 -DE/DX = 0.0 ! ! D55 D(11,6,12,2) -144.2462 -DE/DX = 0.0 ! ! D56 D(11,6,12,3) -179.7256 -DE/DX = 0.0 ! ! D57 D(11,6,12,4) 143.8132 -DE/DX = 0.0 ! ! D58 D(11,6,12,13) -76.2367 -DE/DX = 0.0 ! ! D59 D(11,6,12,14) 11.6062 -DE/DX = 0.0 ! ! D60 D(11,6,12,15) 98.2367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003176 0.014576 0.022653 2 6 0 -0.017573 0.070515 1.448045 3 6 0 1.165420 0.031333 2.219812 4 6 0 2.422217 -0.066606 1.536809 5 6 0 2.478894 -0.089170 0.119322 6 6 0 1.261081 -0.072463 -0.632401 7 1 0 -0.920804 0.043145 -0.540316 8 1 0 1.120641 0.075018 3.300413 9 1 0 3.335382 -0.117582 2.118296 10 1 0 3.432628 -0.155273 -0.389449 11 1 0 1.292564 -0.128636 -1.714304 12 24 0 1.143394 -1.839400 0.829844 13 6 0 -0.337981 -2.856042 1.221440 14 6 0 1.511126 -2.952312 -0.579747 15 6 0 2.148231 -2.917890 1.922841 16 8 0 2.814056 -3.592618 2.636646 17 8 0 -1.296280 -3.504789 1.475220 18 8 0 1.755751 -3.650037 -1.508372 19 17 0 -1.607299 0.248260 2.285082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426640 0.000000 3 C 2.485678 1.413022 0.000000 4 C 2.854999 2.445252 1.433746 0.000000 5 C 2.479775 2.832552 2.480281 1.418799 0.000000 6 C 1.420914 2.446151 2.855703 2.460435 1.431235 7 H 1.082354 2.184068 3.459881 3.937294 3.465628 8 H 3.463537 2.174125 1.082411 2.196465 3.462824 9 H 3.938627 3.424460 2.177434 1.083788 2.174921 10 H 3.458297 3.915514 3.461690 2.176984 1.082971 11 H 2.167960 3.428785 3.939419 3.442339 2.184289 12 Cr 2.321396 2.319007 2.330695 2.297387 2.313375 13 C 3.129524 2.952753 3.404981 3.936891 4.099394 14 C 3.382191 3.947954 4.105993 3.692857 3.102072 15 C 4.100161 3.721116 3.122823 2.890313 3.371004 16 O 5.267433 4.780109 4.003095 3.714289 4.327055 17 O 4.022992 3.797188 4.372475 5.064793 5.268478 18 O 4.341076 5.072237 5.272602 4.749556 3.981469 19 Cl 2.786902 1.805396 2.781957 4.110481 4.636955 6 7 8 9 10 6 C 0.000000 7 H 2.186886 0.000000 8 H 3.938083 4.349680 0.000000 9 H 3.445446 5.020874 2.517851 0.000000 10 H 2.186664 4.360562 4.360436 2.509913 0.000000 11 H 1.083818 2.511326 5.021794 4.343046 2.517106 12 Cr 2.296535 3.111627 3.125576 3.070762 3.092499 13 C 3.707025 3.442201 3.878250 4.668738 4.909848 14 C 2.891163 3.858575 4.936886 4.317759 3.398795 15 C 3.925907 4.924819 3.451252 3.047827 3.824710 16 O 5.048751 6.104182 4.093873 3.551949 4.621171 17 O 4.771061 4.097707 4.689121 5.773995 6.087596 18 O 3.716323 4.662689 6.115866 5.303414 4.034511 19 Cl 4.103922 2.914828 2.915916 4.959007 5.719862 11 12 13 14 15 11 H 0.000000 12 Cr 3.069471 0.000000 13 C 4.326201 1.838853 0.000000 14 C 3.050924 1.833234 2.583165 0.000000 15 C 4.662716 1.835069 2.583997 2.582641 0.000000 16 O 5.765837 3.021493 3.532802 3.528853 1.186634 17 O 5.317292 3.023581 1.184742 3.522733 3.522708 18 O 3.557698 3.020040 3.530725 1.187016 3.530340 19 Cl 4.954427 3.747313 3.518407 5.308058 4.925416 16 17 18 19 16 O 0.000000 17 O 4.272176 0.000000 18 O 4.278374 4.270575 0.000000 19 Cl 5.867224 3.852011 6.395085 0.000000 Stoichiometry C9H5ClCrO3 Framework group C1[X(C9H5ClCrO3)] 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 6 0 1.188148 -0.880793 -1.247268 2 6 0 1.716591 -0.441410 0.002929 3 6 0 1.199306 -0.891692 1.238362 4 6 0 0.108259 -1.821740 1.222444 5 6 0 -0.416915 -2.304595 -0.003947 6 6 0 0.113360 -1.810170 -1.237959 7 1 0 1.604057 -0.514610 -2.177009 8 1 0 1.619176 -0.541558 2.172560 9 1 0 -0.310293 -2.159160 2.163485 10 1 0 -1.235936 -3.013127 -0.007595 11 1 0 -0.307272 -2.143588 -2.179532 12 24 0 -0.559156 0.004402 -0.001381 13 6 0 -0.202826 1.774672 -0.348592 14 6 0 -2.040665 0.111472 -1.075818 15 6 0 -1.583190 0.512371 1.434168 16 8 0 -2.237324 0.817021 2.376186 17 8 0 0.034070 2.913631 -0.572794 18 8 0 -2.993377 0.155202 -1.782524 19 17 0 3.125332 0.687699 -0.000683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7587105 0.4957104 0.4480619 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21089 -19.21023 -19.21021 -10.31907 -10.30185 Alpha occ. eigenvalues -- -10.30128 -10.30047 -10.27114 -10.27098 -10.26766 Alpha occ. eigenvalues -- -10.26741 -10.26346 -2.88272 -1.84496 -1.83125 Alpha occ. eigenvalues -- -1.83085 -1.12595 -1.12495 -1.12450 -0.94564 Alpha occ. eigenvalues -- -0.88082 -0.82248 -0.79305 -0.67629 -0.65541 Alpha occ. eigenvalues -- -0.58055 -0.56749 -0.53752 -0.53644 -0.52066 Alpha occ. eigenvalues -- -0.51839 -0.49712 -0.48429 -0.47021 -0.45322 Alpha occ. eigenvalues -- -0.44417 -0.44370 -0.43386 -0.43289 -0.42214 Alpha occ. eigenvalues -- -0.41828 -0.41533 -0.41510 -0.40406 -0.40334 Alpha occ. eigenvalues -- -0.37794 -0.34653 -0.34446 -0.31581 -0.24031 Alpha occ. eigenvalues -- -0.22931 -0.22858 Alpha virt. eigenvalues -- -0.06874 -0.06764 -0.03887 -0.03705 -0.03068 Alpha virt. eigenvalues -- -0.01141 -0.00152 -0.00056 0.00405 0.00680 Alpha virt. eigenvalues -- 0.01007 0.01798 0.02398 0.02711 0.04177 Alpha virt. eigenvalues -- 0.06587 0.11152 0.12329 0.14586 0.15802 Alpha virt. eigenvalues -- 0.17324 0.17988 0.19178 0.19812 0.20222 Alpha virt. eigenvalues -- 0.20865 0.24452 0.24847 0.26148 0.27203 Alpha virt. eigenvalues -- 0.28950 0.29648 0.31470 0.31884 0.32084 Alpha virt. eigenvalues -- 0.32357 0.33968 0.34726 0.34862 0.36864 Alpha virt. eigenvalues -- 0.40665 0.42660 0.43757 0.45326 0.45654 Alpha virt. eigenvalues -- 0.47798 0.50290 0.50663 0.50779 0.54255 Alpha virt. eigenvalues -- 0.54663 0.55382 0.57695 0.58305 0.59485 Alpha virt. eigenvalues -- 0.59776 0.62742 0.63220 0.65631 0.67212 Alpha virt. eigenvalues -- 0.68810 0.71202 0.72192 0.72229 0.73266 Alpha virt. eigenvalues -- 0.74144 0.75665 0.79757 0.80927 0.83257 Alpha virt. eigenvalues -- 0.83649 0.83985 0.85524 0.86278 0.86662 Alpha virt. eigenvalues -- 0.90440 0.92420 0.93992 1.03594 1.03940 Alpha virt. eigenvalues -- 1.06953 1.09373 1.17682 1.17775 1.23569 Alpha virt. eigenvalues -- 1.27030 1.29830 1.32347 1.37188 1.42085 Alpha virt. eigenvalues -- 1.57667 1.77478 1.85708 1.86162 11.19637 Alpha virt. eigenvalues -- 20.43487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335881 0.306225 -0.083181 -0.025416 -0.065083 0.445520 2 C 0.306225 5.267273 0.338303 -0.020258 -0.026201 -0.022035 3 C -0.083181 0.338303 5.343095 0.416663 -0.066384 -0.026050 4 C -0.025416 -0.020258 0.416663 5.104401 0.473823 -0.050796 5 C -0.065083 -0.026201 -0.066384 0.473823 5.129478 0.445262 6 C 0.445520 -0.022035 -0.026050 -0.050796 0.445262 5.109784 7 H 0.297101 -0.012981 0.006855 -0.000584 0.003827 -0.018540 8 H 0.006464 -0.012721 0.298377 -0.017648 0.004096 -0.000581 9 H 0.000241 0.004041 -0.008356 0.306197 -0.015762 0.004446 10 H 0.003777 0.000511 0.003724 -0.013042 0.304100 -0.013728 11 H -0.008186 0.004455 0.000209 0.004240 -0.015101 0.305011 12 Cr 0.051732 -0.011760 0.053295 0.041374 0.030895 0.040086 13 C 0.014548 0.006302 0.004027 -0.008858 -0.010358 -0.006080 14 C 0.002851 -0.006207 -0.010997 -0.005622 0.011558 0.014893 15 C -0.010474 -0.004290 0.014007 0.013858 0.002088 -0.008838 16 O 0.000048 0.000100 -0.001457 -0.001990 -0.000187 0.000115 17 O -0.001242 -0.001859 -0.000183 0.000095 0.000059 0.000089 18 O -0.000231 0.000067 0.000055 0.000114 -0.001390 -0.001982 19 Cl -0.077696 0.313255 -0.083504 0.005230 -0.000262 0.005428 7 8 9 10 11 12 1 C 0.297101 0.006464 0.000241 0.003777 -0.008186 0.051732 2 C -0.012981 -0.012721 0.004041 0.000511 0.004455 -0.011760 3 C 0.006855 0.298377 -0.008356 0.003724 0.000209 0.053295 4 C -0.000584 -0.017648 0.306197 -0.013042 0.004240 0.041374 5 C 0.003827 0.004096 -0.015762 0.304100 -0.015101 0.030895 6 C -0.018540 -0.000581 0.004446 -0.013728 0.305011 0.040086 7 H 0.444534 -0.000066 0.000002 -0.000069 -0.000789 0.002330 8 H -0.000066 0.443908 -0.000705 -0.000068 0.000002 0.001416 9 H 0.000002 -0.000705 0.452073 -0.000680 -0.000073 -0.009144 10 H -0.000069 -0.000068 -0.000680 0.455313 -0.000567 -0.004497 11 H -0.000789 0.000002 -0.000073 -0.000567 0.453367 -0.009558 12 Cr 0.002330 0.001416 -0.009144 -0.004497 -0.009558 13.156627 13 C -0.000821 -0.000341 0.000094 0.000001 0.000045 0.260004 14 C -0.000394 -0.000020 0.000114 -0.000389 -0.000527 0.268836 15 C -0.000017 -0.000583 -0.000739 -0.000202 0.000137 0.266697 16 O 0.000000 0.000037 0.000087 0.000006 0.000000 0.010984 17 O 0.000038 0.000005 0.000000 0.000000 0.000000 0.012460 18 O 0.000005 0.000000 0.000000 0.000044 0.000097 0.010411 19 Cl -0.003858 -0.003860 -0.000035 0.000003 -0.000035 -0.032699 13 14 15 16 17 18 1 C 0.014548 0.002851 -0.010474 0.000048 -0.001242 -0.000231 2 C 0.006302 -0.006207 -0.004290 0.000100 -0.001859 0.000067 3 C 0.004027 -0.010997 0.014007 -0.001457 -0.000183 0.000055 4 C -0.008858 -0.005622 0.013858 -0.001990 0.000095 0.000114 5 C -0.010358 0.011558 0.002088 -0.000187 0.000059 -0.001390 6 C -0.006080 0.014893 -0.008838 0.000115 0.000089 -0.001982 7 H -0.000821 -0.000394 -0.000017 0.000000 0.000038 0.000005 8 H -0.000341 -0.000020 -0.000583 0.000037 0.000005 0.000000 9 H 0.000094 0.000114 -0.000739 0.000087 0.000000 0.000000 10 H 0.000001 -0.000389 -0.000202 0.000006 0.000000 0.000044 11 H 0.000045 -0.000527 0.000137 0.000000 0.000000 0.000097 12 Cr 0.260004 0.268836 0.266697 0.010984 0.012460 0.010411 13 C 5.094905 -0.048517 -0.043876 -0.004519 0.579763 -0.003768 14 C -0.048517 5.074653 -0.045881 -0.004051 -0.004465 0.578577 15 C -0.043876 -0.045881 5.074974 0.578800 -0.004132 -0.004452 16 O -0.004519 -0.004051 0.578800 7.614787 0.000194 0.000192 17 O 0.579763 -0.004465 -0.004132 0.000194 7.601358 0.000193 18 O -0.003768 0.578577 -0.004452 0.000192 0.000193 7.616640 19 Cl -0.001342 0.000304 0.000270 0.000000 0.000391 0.000000 19 1 C -0.077696 2 C 0.313255 3 C -0.083504 4 C 0.005230 5 C -0.000262 6 C 0.005428 7 H -0.003858 8 H -0.003860 9 H -0.000035 10 H 0.000003 11 H -0.000035 12 Cr -0.032699 13 C -0.001342 14 C 0.000304 15 C 0.000270 16 O 0.000000 17 O 0.000391 18 O 0.000000 19 Cl 6.890282 Mulliken atomic charges: 1 1 C -0.192879 2 C -0.122220 3 C -0.198497 4 C -0.221782 5 C -0.204457 6 C -0.222003 7 H 0.283426 8 H 0.282289 9 H 0.268199 10 H 0.265763 11 H 0.267274 12 Cr -0.139490 13 C 0.168789 14 C 0.175287 15 C 0.172652 16 O -0.193145 17 O -0.182765 18 O -0.194570 19 Cl -0.011872 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090547 2 C -0.122220 3 C 0.083792 4 C 0.046417 5 C 0.061306 6 C 0.045271 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cr -0.139490 13 C 0.168789 14 C 0.175287 15 C 0.172652 16 O -0.193145 17 O -0.182765 18 O -0.194570 19 Cl -0.011872 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2414.8801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7843 Y= -5.7392 Z= -0.0158 Tot= 6.3790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.6561 YY= -96.0962 ZZ= -92.8570 XY= 3.5373 XZ= -0.0142 YZ= -0.0831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1197 YY= 2.4402 ZZ= 5.6794 XY= 3.5373 XZ= -0.0142 YZ= -0.0831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8902 YYY= -19.3607 ZZZ= -8.8829 XYY= -15.3338 XXY= 1.1389 XXZ= 5.0948 XZZ= 29.5943 YZZ= -13.3654 YYZ= 3.7304 XYZ= 4.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1837.8497 YYYY= -1102.6510 ZZZZ= -757.6566 XXXY= 39.2064 XXXZ= -29.8952 YYYX= 45.6072 YYYZ= 18.5688 ZZZX= 18.3004 ZZZY= -14.5958 XXYY= -446.6357 XXZZ= -472.1766 YYZZ= -285.0937 XXYZ= -9.7943 YYXZ= 6.0281 ZZXY= 23.3008 N-N= 9.241894933265D+02 E-N=-3.403301556444D+03 KE= 6.174163385738D+02 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,1,B6,6,A5,5,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,6,B10,1,A9,2,D8,0 Cr,2,B11,1,A10,6,D9,0 C,12,B12,2,A11,1,D10,0 C,12,B13,2,A12,1,D11,0 C,12,B14,2,A13,1,D12,0 O,15,B15,12,A14,2,D13,0 O,13,B16,12,A15,2,D14,0 O,14,B17,12,A16,2,D15,0 Cl,2,B18,1,A17,6,D16,0 Variables: B1=1.42663981 B2=1.41302165 B3=1.43374554 B4=1.41879904 B5=1.42091378 B6=1.0823541 B7=1.08241051 B8=1.08378812 B9=1.08297066 B10=1.08381755 B11=2.31900693 B12=1.83885348 B13=1.83323352 B14=1.83506946 B15=1.18663362 B16=1.1847423 B17=1.18701579 B18=1.80539571 A1=122.1704981 A2=118.39764572 A3=120.7997801 A4=118.41685989 A5=121.16955886 A6=120.63154751 A7=119.09126558 A8=120.36505438 A9=119.28048297 A10=72.18636567 A11=89.72841471 A12=143.64710158 A13=126.82599897 A14=178.61647924 A15=179.63692889 A16=178.61813439 A17=118.67836495 D1=0.06337069 D2=1.58594239 D3=-0.51632872 D4=179.04100291 D5=-179.97466476 D6=-178.78089996 D7=179.50498066 D8=179.21722274 D9=-55.77480328 D10=-102.21032813 D11=-13.57427086 D12=168.75483218 D13=-57.57075536 D14=4.08240851 D15=49.31358202 D16=177.5662359 1\1\GINC-CH-135-39\FOpt\RB3LYP\LANL2DZ\C9H5Cl1Cr1O3\CONDOR_JOB\09-Feb- 2009\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver =9\\Title Card Required\\0,1\C,0.0031763123,0.0145755948,0.0226533148\ C,-0.0175726928,0.0705153076,1.4480449753\C,1.1654195683,0.0313326765, 2.2198119216\C,2.4222174195,-0.0666058438,1.5368086505\C,2.4788940602, -0.0891702609,0.1193216753\C,1.2610810632,-0.0724633744,-0.6324007508\ H,-0.9208043394,0.0431445182,-0.5403155665\H,1.1206411357,0.0750180099 ,3.3004131461\H,3.3353822614,-0.1175821136,2.1182964659\H,3.4326280608 ,-0.1552732941,-0.389448709\H,1.2925642714,-0.1286359127,-1.714303678\ Cr,1.1433941632,-1.8393999057,0.8298435866\C,-0.337981273,-2.856042010 8,1.2214400187\C,1.5111258493,-2.9523119025,-0.5797469392\C,2.14823128 44,-2.9178895477,1.9228405532\O,2.8140557935,-3.5926180388,2.636646226 1\O,-1.2962801984,-3.5047893871,1.4752201043\O,1.7557509016,-3.6500366 775,-1.5083723815\Cl,-1.6072988349,0.248259536,2.285082276\\Version=EM 64L-G03RevE.01\State=1-A\HF=-672.8227249\RMSD=9.137e-10\RMSF=5.774e-05 \Thermal=0.\Dipole=0.6997868,2.3802333,-0.3785864\PG=C01 [X(C9H5Cl1Cr1 O3)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 1 hours 9 minutes 9.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 9 16:50:35 2009.