Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90852/Gau-8912.inp" -scrdir="/home/scan-user-1/run/90852/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8913. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6740069.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- endo_final_opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06314 0.66893 1.45044 C -1.14533 1.29711 0.07647 C -1.14565 -1.29713 0.07521 C -1.06339 -0.67033 1.44979 H -1.01141 1.2773 2.34884 H -1.01187 -1.27959 2.34761 C 0.05091 -0.76941 -0.77478 H -0.00442 -1.19692 -1.78225 C 0.05096 0.76991 -0.77426 H -0.00473 1.19814 -1.78141 H -1.12006 -2.38901 0.10828 H -1.11945 2.38894 0.11061 C -2.43816 -0.77789 -0.61685 H -2.48808 -1.16962 -1.64005 H -3.30997 -1.16778 -0.08279 C -2.43806 0.77888 -0.61591 H -2.4882 1.17186 -1.63863 H -3.30968 1.16823 -0.08115 C 1.39734 1.14884 -0.17695 C 1.39707 -1.14879 -0.17721 O 2.11613 -0.0001 0.13335 O 1.84134 -2.2414 0.03059 O 1.84197 2.24131 0.03086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 estimate D2E/DX2 ! ! R2 R(1,4) 1.3393 estimate D2E/DX2 ! ! R3 R(1,5) 1.0862 estimate D2E/DX2 ! ! R4 R(2,9) 1.5597 estimate D2E/DX2 ! ! R5 R(2,12) 1.0927 estimate D2E/DX2 ! ! R6 R(2,16) 1.5553 estimate D2E/DX2 ! ! R7 R(3,4) 1.513 estimate D2E/DX2 ! ! R8 R(3,7) 1.5597 estimate D2E/DX2 ! ! R9 R(3,11) 1.0927 estimate D2E/DX2 ! ! R10 R(3,13) 1.5554 estimate D2E/DX2 ! ! R11 R(4,6) 1.0862 estimate D2E/DX2 ! ! R12 R(7,8) 1.0958 estimate D2E/DX2 ! ! R13 R(7,9) 1.5393 estimate D2E/DX2 ! ! R14 R(7,20) 1.5209 estimate D2E/DX2 ! ! R15 R(9,10) 1.0958 estimate D2E/DX2 ! ! R16 R(9,19) 1.5209 estimate D2E/DX2 ! ! R17 R(13,14) 1.0968 estimate D2E/DX2 ! ! R18 R(13,15) 1.0942 estimate D2E/DX2 ! ! R19 R(13,16) 1.5568 estimate D2E/DX2 ! ! R20 R(16,17) 1.0968 estimate D2E/DX2 ! ! R21 R(16,18) 1.0942 estimate D2E/DX2 ! ! R22 R(19,21) 1.3903 estimate D2E/DX2 ! ! R23 R(19,23) 1.1977 estimate D2E/DX2 ! ! R24 R(20,21) 1.3903 estimate D2E/DX2 ! ! R25 R(20,22) 1.1977 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.503 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4081 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.0887 estimate D2E/DX2 ! ! A4 A(1,2,9) 108.2593 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.6572 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.1238 estimate D2E/DX2 ! ! A7 A(9,2,12) 109.6709 estimate D2E/DX2 ! ! A8 A(9,2,16) 106.3827 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.5012 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.2538 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.6566 estimate D2E/DX2 ! ! A12 A(4,3,13) 108.1273 estimate D2E/DX2 ! ! A13 A(7,3,11) 109.6712 estimate D2E/DX2 ! ! A14 A(7,3,13) 106.3846 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.5014 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5023 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.0889 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.4087 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.2866 estimate D2E/DX2 ! ! A20 A(3,7,9) 109.7666 estimate D2E/DX2 ! ! A21 A(3,7,20) 112.3651 estimate D2E/DX2 ! ! A22 A(8,7,9) 112.9814 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.9747 estimate D2E/DX2 ! ! A24 A(9,7,20) 104.4351 estimate D2E/DX2 ! ! A25 A(2,9,7) 109.7646 estimate D2E/DX2 ! ! A26 A(2,9,10) 109.2832 estimate D2E/DX2 ! ! A27 A(2,9,19) 112.3675 estimate D2E/DX2 ! ! A28 A(7,9,10) 112.9842 estimate D2E/DX2 ! ! A29 A(7,9,19) 104.4365 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.9739 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4935 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.0251 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.4825 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.9666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9608 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.8593 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.4819 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4946 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.0239 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9615 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8593 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.9664 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.8426 estimate D2E/DX2 ! ! A44 A(9,19,23) 128.6135 estimate D2E/DX2 ! ! A45 A(21,19,23) 121.5435 estimate D2E/DX2 ! ! A46 A(7,20,21) 109.8427 estimate D2E/DX2 ! ! A47 A(7,20,22) 128.6138 estimate D2E/DX2 ! ! A48 A(21,20,22) 121.543 estimate D2E/DX2 ! ! A49 A(19,21,20) 111.4398 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -57.2029 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -178.658 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6633 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 122.9317 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 1.4765 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.2021 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0066 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.8628 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.868 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0015 estimate D2E/DX2 ! ! D11 D(1,2,9,7) 54.3535 estimate D2E/DX2 ! ! D12 D(1,2,9,10) 178.7764 estimate D2E/DX2 ! ! D13 D(1,2,9,19) -61.3892 estimate D2E/DX2 ! ! D14 D(12,2,9,7) 177.633 estimate D2E/DX2 ! ! D15 D(12,2,9,10) -57.9441 estimate D2E/DX2 ! ! D16 D(12,2,9,19) 61.8903 estimate D2E/DX2 ! ! D17 D(16,2,9,7) -61.6498 estimate D2E/DX2 ! ! D18 D(16,2,9,10) 62.7731 estimate D2E/DX2 ! ! D19 D(16,2,9,19) -177.3924 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.6499 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.5055 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.7826 estimate D2E/DX2 ! ! D23 D(9,2,16,13) 61.4444 estimate D2E/DX2 ! ! D24 D(9,2,16,17) -60.4111 estimate D2E/DX2 ! ! D25 D(9,2,16,18) -177.123 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -179.0231 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.1213 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.5905 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 57.1992 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -122.9275 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 178.6506 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -1.4761 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6683 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.2051 estimate D2E/DX2 ! ! D35 D(4,3,7,8) -178.8026 estimate D2E/DX2 ! ! D36 D(4,3,7,9) -54.3796 estimate D2E/DX2 ! ! D37 D(4,3,7,20) 61.3611 estimate D2E/DX2 ! ! D38 D(11,3,7,8) 57.9219 estimate D2E/DX2 ! ! D39 D(11,3,7,9) -177.6551 estimate D2E/DX2 ! ! D40 D(11,3,7,20) -61.9144 estimate D2E/DX2 ! ! D41 D(13,3,7,8) -62.7969 estimate D2E/DX2 ! ! D42 D(13,3,7,9) 61.6261 estimate D2E/DX2 ! ! D43 D(13,3,7,20) 177.3668 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.4864 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.8015 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.6321 estimate D2E/DX2 ! ! D47 D(7,3,13,14) 60.3957 estimate D2E/DX2 ! ! D48 D(7,3,13,15) 177.1078 estimate D2E/DX2 ! ! D49 D(7,3,13,16) -61.4585 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.1384 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.5736 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.0073 estimate D2E/DX2 ! ! D53 D(3,7,9,2) 0.0181 estimate D2E/DX2 ! ! D54 D(3,7,9,10) -122.2293 estimate D2E/DX2 ! ! D55 D(3,7,9,19) 120.6856 estimate D2E/DX2 ! ! D56 D(8,7,9,2) 122.2695 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0221 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -117.063 estimate D2E/DX2 ! ! D59 D(20,7,9,2) -120.6466 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 117.1059 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0208 estimate D2E/DX2 ! ! D62 D(3,7,20,21) -119.2793 estimate D2E/DX2 ! ! D63 D(3,7,20,22) 60.4743 estimate D2E/DX2 ! ! D64 D(8,7,20,21) 120.125 estimate D2E/DX2 ! ! D65 D(8,7,20,22) -60.1214 estimate D2E/DX2 ! ! D66 D(9,7,20,21) -0.3631 estimate D2E/DX2 ! ! D67 D(9,7,20,22) 179.3906 estimate D2E/DX2 ! ! D68 D(2,9,19,21) 119.2431 estimate D2E/DX2 ! ! D69 D(2,9,19,23) -60.5109 estimate D2E/DX2 ! ! D70 D(7,9,19,21) 0.3271 estimate D2E/DX2 ! ! D71 D(7,9,19,23) -179.4269 estimate D2E/DX2 ! ! D72 D(10,9,19,21) -120.1645 estimate D2E/DX2 ! ! D73 D(10,9,19,23) 60.0815 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0133 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.9838 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.3055 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.9557 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0148 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.7255 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.3339 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.6956 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0151 estimate D2E/DX2 ! ! D83 D(9,19,21,20) -0.5862 estimate D2E/DX2 ! ! D84 D(23,19,21,20) 179.1883 estimate D2E/DX2 ! ! D85 D(7,20,21,19) 0.6005 estimate D2E/DX2 ! ! D86 D(22,20,21,19) -179.1736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063137 0.668927 1.450438 2 6 0 -1.145326 1.297105 0.076472 3 6 0 -1.145653 -1.297130 0.075210 4 6 0 -1.063388 -0.670328 1.449793 5 1 0 -1.011415 1.277297 2.348844 6 1 0 -1.011871 -1.279586 2.347608 7 6 0 0.050907 -0.769408 -0.774775 8 1 0 -0.004420 -1.196916 -1.782249 9 6 0 0.050958 0.769914 -0.774263 10 1 0 -0.004727 1.198143 -1.781407 11 1 0 -1.120061 -2.389006 0.108280 12 1 0 -1.119451 2.388942 0.110605 13 6 0 -2.438157 -0.777894 -0.616846 14 1 0 -2.488079 -1.169619 -1.640050 15 1 0 -3.309967 -1.167778 -0.082788 16 6 0 -2.438059 0.778880 -0.615910 17 1 0 -2.488196 1.171855 -1.638625 18 1 0 -3.309681 1.168231 -0.081153 19 6 0 1.397338 1.148839 -0.176945 20 6 0 1.397066 -1.148787 -0.177210 21 8 0 2.116128 -0.000095 0.133347 22 8 0 1.841338 -2.241403 0.030587 23 8 0 1.841969 2.241310 0.030861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512992 0.000000 3 C 2.400717 2.594235 0.000000 4 C 1.339255 2.400733 1.512986 0.000000 5 H 1.086242 2.276400 3.437311 2.145749 0.000000 6 H 2.145750 3.437325 2.276400 1.086242 2.556883 7 C 2.874278 2.534970 1.559718 2.490015 3.882593 8 H 3.879757 3.313103 2.182340 3.441628 4.919522 9 C 2.490121 1.559736 2.534986 2.874455 3.337645 10 H 3.441675 2.182309 3.312873 3.879768 4.251901 11 H 3.339997 3.686335 1.092676 2.180991 4.298105 12 H 2.181003 1.092677 3.686335 3.340015 2.501428 13 C 2.873610 2.541205 1.555350 2.484463 3.880041 14 H 3.868052 3.291529 2.181853 3.438919 4.907057 15 H 3.282151 3.284309 2.173925 2.764666 4.144221 16 C 2.484410 1.555348 2.541216 2.873509 3.327687 17 H 3.438901 2.181867 3.291738 3.868080 4.253458 18 H 2.764423 2.173910 3.284124 3.281757 3.346462 19 C 2.988750 2.559559 3.537393 3.465663 3.492593 20 C 3.464956 3.537018 2.559520 2.988293 4.250602 21 O 3.505716 3.510419 3.510683 3.505933 4.040010 22 O 4.349939 4.630692 3.133011 3.594420 5.088592 23 O 3.595445 3.133295 4.631243 4.351104 3.800548 6 7 8 9 10 6 H 0.000000 7 C 3.337522 0.000000 8 H 4.251766 1.095823 0.000000 9 C 3.882800 1.539322 2.210774 0.000000 10 H 4.919578 2.210805 2.395059 1.095819 0.000000 11 H 2.501421 2.184960 2.497966 3.482663 4.205059 12 H 4.298122 3.482644 4.205302 2.184971 2.498064 13 C 3.327758 2.494084 2.730718 2.935334 3.344025 14 H 4.253551 2.712069 2.487876 3.310300 3.434140 15 H 3.346725 3.454420 3.716942 3.940635 4.405394 16 C 3.879914 2.935538 3.344655 2.494065 2.730434 17 H 4.907051 3.310858 3.435236 2.712191 2.487709 18 H 4.143745 3.940699 4.405950 3.454411 3.716783 19 C 4.251459 2.418667 3.169305 1.520892 2.131318 20 C 3.492104 1.520906 2.131345 2.418655 3.169630 21 O 4.040350 2.383625 3.098163 2.383610 3.098400 22 O 3.799274 2.453777 2.790009 3.594617 4.303691 23 O 5.090032 3.594631 4.303245 2.453763 2.789767 11 12 13 14 15 11 H 0.000000 12 H 4.777949 0.000000 13 C 2.204284 3.506711 0.000000 14 H 2.532792 4.195389 1.096762 0.000000 15 H 2.514676 4.181629 1.094203 1.760843 0.000000 16 C 3.506718 2.204280 1.556774 2.201820 2.198618 17 H 4.195617 2.532700 2.201830 2.341474 2.927425 18 H 4.181418 2.514759 2.198619 2.927581 2.336010 19 C 4.351436 2.820420 4.314723 4.755249 5.247314 20 C 2.820563 4.351002 3.878115 4.151468 4.708018 21 O 4.022492 4.022062 4.680734 5.070645 5.554521 22 O 2.966093 5.496614 4.568928 4.762730 5.263218 23 O 5.497221 2.966170 5.277745 5.759835 6.178773 16 17 18 19 20 16 C 0.000000 17 H 1.096763 0.000000 18 H 1.094205 1.760843 0.000000 19 C 3.878122 4.151435 4.708034 0.000000 20 C 4.314689 4.755668 5.247025 2.297626 0.000000 21 O 4.680684 5.070814 5.554314 1.390320 1.390320 22 O 5.277623 5.760335 6.178275 3.425485 1.197651 23 O 4.568988 4.762483 5.263416 1.197653 3.425491 21 22 23 21 O 0.000000 22 O 2.260427 0.000000 23 O 2.260434 4.482713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965429 -0.669110 1.470748 2 6 0 1.060753 -1.297185 0.097584 3 6 0 1.061289 1.297050 0.096533 4 6 0 0.965787 0.670145 1.470213 5 1 0 0.905040 -1.277547 2.368568 6 1 0 0.905702 1.279336 2.367541 7 6 0 -0.127099 0.769487 -0.764939 8 1 0 -0.062072 1.197071 -1.771802 9 6 0 -0.127271 -0.769835 -0.764551 10 1 0 -0.061955 -1.197989 -1.771148 11 1 0 1.035463 2.388925 0.129443 12 1 0 1.034469 -2.389023 0.131380 13 6 0 2.360336 0.777770 -0.583128 14 1 0 2.420105 1.169572 -1.605775 15 1 0 3.227009 1.167545 -0.040696 16 6 0 2.360111 -0.779004 -0.582318 17 1 0 2.420031 -1.171902 -1.604536 18 1 0 3.226531 -1.168464 -0.039251 19 6 0 -1.479351 -1.148704 -0.180213 20 6 0 -1.478902 1.148922 -0.180291 21 8 0 -2.200998 0.000260 0.123258 22 8 0 -1.925065 2.241555 0.023320 23 8 0 -1.926038 -2.241158 0.023229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838613 0.8934711 0.6623916 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2037689871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758284944 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21862 -19.15852 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21965 -10.21962 -10.20467 Alpha occ. eigenvalues -- -10.20449 -10.20029 -10.19944 -1.13681 -1.07128 Alpha occ. eigenvalues -- -1.03262 -0.89526 -0.79561 -0.78223 -0.76080 Alpha occ. eigenvalues -- -0.68869 -0.63583 -0.63419 -0.61015 -0.57176 Alpha occ. eigenvalues -- -0.54233 -0.51464 -0.50377 -0.48147 -0.46724 Alpha occ. eigenvalues -- -0.46303 -0.43865 -0.43664 -0.43350 -0.42062 Alpha occ. eigenvalues -- -0.41073 -0.40700 -0.39656 -0.37636 -0.37399 Alpha occ. eigenvalues -- -0.34239 -0.33606 -0.32724 -0.31773 -0.30078 Alpha occ. eigenvalues -- -0.27498 -0.26692 Alpha virt. eigenvalues -- -0.02567 -0.00588 -0.00218 0.06352 0.09577 Alpha virt. eigenvalues -- 0.10790 0.12208 0.12779 0.14518 0.14978 Alpha virt. eigenvalues -- 0.15147 0.16188 0.16703 0.17637 0.18462 Alpha virt. eigenvalues -- 0.19506 0.20676 0.21193 0.22584 0.24756 Alpha virt. eigenvalues -- 0.26454 0.26923 0.31842 0.32117 0.34111 Alpha virt. eigenvalues -- 0.37639 0.40337 0.40969 0.43963 0.47271 Alpha virt. eigenvalues -- 0.49219 0.51605 0.54370 0.54920 0.55553 Alpha virt. eigenvalues -- 0.57406 0.59222 0.59711 0.60778 0.61591 Alpha virt. eigenvalues -- 0.61899 0.65358 0.65423 0.65681 0.67660 Alpha virt. eigenvalues -- 0.68358 0.71103 0.72615 0.72697 0.77104 Alpha virt. eigenvalues -- 0.78417 0.79669 0.81187 0.81546 0.83186 Alpha virt. eigenvalues -- 0.83258 0.83637 0.84140 0.85931 0.86013 Alpha virt. eigenvalues -- 0.86831 0.87095 0.90193 0.92192 0.93312 Alpha virt. eigenvalues -- 0.93717 0.95993 0.96702 0.98360 0.99830 Alpha virt. eigenvalues -- 1.00702 1.03830 1.05265 1.08834 1.09466 Alpha virt. eigenvalues -- 1.15551 1.18938 1.19138 1.22748 1.24605 Alpha virt. eigenvalues -- 1.26295 1.33350 1.33999 1.39668 1.39994 Alpha virt. eigenvalues -- 1.42785 1.50615 1.53231 1.54974 1.60600 Alpha virt. eigenvalues -- 1.63180 1.64186 1.67550 1.68942 1.70083 Alpha virt. eigenvalues -- 1.71015 1.71610 1.72516 1.74026 1.74502 Alpha virt. eigenvalues -- 1.76073 1.78003 1.79804 1.80207 1.82487 Alpha virt. eigenvalues -- 1.84828 1.86222 1.87326 1.90075 1.90942 Alpha virt. eigenvalues -- 1.93885 1.96278 1.98056 1.98425 1.98992 Alpha virt. eigenvalues -- 2.01789 2.02853 2.05550 2.08234 2.10862 Alpha virt. eigenvalues -- 2.12879 2.15404 2.22671 2.24246 2.24354 Alpha virt. eigenvalues -- 2.27165 2.27217 2.35839 2.37433 2.40743 Alpha virt. eigenvalues -- 2.42214 2.43195 2.43888 2.46538 2.49334 Alpha virt. eigenvalues -- 2.52561 2.55912 2.61077 2.61443 2.64030 Alpha virt. eigenvalues -- 2.64659 2.68927 2.70879 2.71091 2.73554 Alpha virt. eigenvalues -- 2.74833 2.81048 2.81425 2.85087 2.87221 Alpha virt. eigenvalues -- 2.93689 2.98173 3.00547 3.14340 3.22830 Alpha virt. eigenvalues -- 4.01672 4.08119 4.13591 4.20146 4.28822 Alpha virt. eigenvalues -- 4.37182 4.43816 4.43996 4.54853 4.59596 Alpha virt. eigenvalues -- 4.60647 4.88951 4.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954176 0.386655 -0.049163 0.660251 0.370516 -0.044409 2 C 0.386655 4.928764 -0.002154 -0.049154 -0.043111 0.005371 3 C -0.049163 -0.002154 4.928732 0.386671 0.005372 -0.043109 4 C 0.660251 -0.049154 0.386671 4.954140 -0.044408 0.370517 5 H 0.370516 -0.043111 0.005372 -0.044408 0.568202 -0.006346 6 H -0.044409 0.005371 -0.043109 0.370517 -0.006346 0.568194 7 C -0.031764 -0.035699 0.343039 -0.035849 -0.000146 0.003272 8 H 0.000955 0.001748 -0.024766 0.004612 0.000018 -0.000160 9 C -0.035843 0.343032 -0.035703 -0.031767 0.003271 -0.000146 10 H 0.004612 -0.024776 0.001745 0.000954 -0.000160 0.000018 11 H 0.006276 -0.000120 0.372724 -0.034703 -0.000120 -0.005464 12 H -0.034703 0.372728 -0.000120 0.006275 -0.005464 -0.000120 13 C -0.029238 -0.037316 0.370223 -0.037939 -0.000127 0.003148 14 H 0.000901 0.001056 -0.034439 0.004974 0.000017 -0.000160 15 H 0.001977 0.001289 -0.030726 -0.003734 -0.000011 0.000453 16 C -0.037948 0.370237 -0.037310 -0.029235 0.003147 -0.000127 17 H 0.004974 -0.034435 0.001059 0.000901 -0.000160 0.000017 18 H -0.003734 -0.030733 0.001286 0.001978 0.000454 -0.000011 19 C -0.000184 -0.026448 0.000967 0.001954 0.000831 -0.000019 20 C 0.001954 0.000964 -0.026469 -0.000174 -0.000019 0.000832 21 O -0.000138 0.000081 0.000088 -0.000145 -0.000022 -0.000022 22 O -0.000035 -0.000020 0.000919 -0.001001 0.000000 -0.000106 23 O -0.001000 0.000912 -0.000021 -0.000035 -0.000106 0.000000 7 8 9 10 11 12 1 C -0.031764 0.000955 -0.035843 0.004612 0.006276 -0.034703 2 C -0.035699 0.001748 0.343032 -0.024776 -0.000120 0.372728 3 C 0.343039 -0.024766 -0.035703 0.001745 0.372724 -0.000120 4 C -0.035849 0.004612 -0.031767 0.000954 -0.034703 0.006275 5 H -0.000146 0.000018 0.003271 -0.000160 -0.000120 -0.005464 6 H 0.003272 -0.000160 -0.000146 0.000018 -0.005464 -0.000120 7 C 5.434430 0.346938 0.242965 -0.027265 -0.042550 0.005751 8 H 0.346938 0.549511 -0.027269 -0.005423 -0.002330 -0.000150 9 C 0.242965 -0.027269 5.434402 0.346945 0.005750 -0.042561 10 H -0.027265 -0.005423 0.346945 0.549527 -0.000150 -0.002327 11 H -0.042550 -0.002330 0.005750 -0.000150 0.579169 -0.000001 12 H 0.005751 -0.000150 -0.042561 -0.002327 -0.000001 0.579168 13 C -0.041361 -0.005652 -0.023860 0.000270 -0.034557 0.004969 14 H -0.005679 0.004891 0.001311 -0.000437 -0.001828 -0.000142 15 H 0.004848 0.000042 0.000345 0.000011 -0.002222 -0.000124 16 C -0.023863 0.000269 -0.041358 -0.005658 0.004969 -0.034556 17 H 0.001311 -0.000436 -0.005680 0.004893 -0.000142 -0.001829 18 H 0.000346 0.000011 0.004849 0.000042 -0.000124 -0.002221 19 C -0.041797 0.003367 0.293453 -0.026177 -0.000062 -0.002817 20 C 0.293451 -0.026171 -0.041801 0.003368 -0.002818 -0.000062 21 O -0.092818 0.001696 -0.092812 0.001697 0.000126 0.000126 22 O -0.075942 -0.000812 0.003303 -0.000043 0.004505 0.000001 23 O 0.003303 -0.000043 -0.075936 -0.000810 0.000001 0.004505 13 14 15 16 17 18 1 C -0.029238 0.000901 0.001977 -0.037948 0.004974 -0.003734 2 C -0.037316 0.001056 0.001289 0.370237 -0.034435 -0.030733 3 C 0.370223 -0.034439 -0.030726 -0.037310 0.001059 0.001286 4 C -0.037939 0.004974 -0.003734 -0.029235 0.000901 0.001978 5 H -0.000127 0.000017 -0.000011 0.003147 -0.000160 0.000454 6 H 0.003148 -0.000160 0.000453 -0.000127 0.000017 -0.000011 7 C -0.041361 -0.005679 0.004848 -0.023863 0.001311 0.000346 8 H -0.005652 0.004891 0.000042 0.000269 -0.000436 0.000011 9 C -0.023860 0.001311 0.000345 -0.041358 -0.005680 0.004849 10 H 0.000270 -0.000437 0.000011 -0.005658 0.004893 0.000042 11 H -0.034557 -0.001828 -0.002222 0.004969 -0.000142 -0.000124 12 H 0.004969 -0.000142 -0.000124 -0.034556 -0.001829 -0.002221 13 C 5.075118 0.362660 0.371595 0.351060 -0.032367 -0.029838 14 H 0.362660 0.597697 -0.035067 -0.032367 -0.008287 0.004098 15 H 0.371595 -0.035067 0.572824 -0.029838 0.004097 -0.009699 16 C 0.351060 -0.032367 -0.029838 5.075114 0.362658 0.371593 17 H -0.032367 -0.008287 0.004097 0.362658 0.597689 -0.035066 18 H -0.029838 0.004098 -0.009699 0.371593 -0.035066 0.572831 19 C -0.000035 -0.000015 0.000009 0.004046 0.000097 -0.000107 20 C 0.004047 0.000097 -0.000107 -0.000035 -0.000015 0.000009 21 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 22 O 0.000057 -0.000001 0.000000 -0.000004 0.000000 0.000000 23 O -0.000004 0.000000 0.000000 0.000056 -0.000001 0.000000 19 20 21 22 23 1 C -0.000184 0.001954 -0.000138 -0.000035 -0.001000 2 C -0.026448 0.000964 0.000081 -0.000020 0.000912 3 C 0.000967 -0.026469 0.000088 0.000919 -0.000021 4 C 0.001954 -0.000174 -0.000145 -0.001001 -0.000035 5 H 0.000831 -0.000019 -0.000022 0.000000 -0.000106 6 H -0.000019 0.000832 -0.000022 -0.000106 0.000000 7 C -0.041797 0.293451 -0.092818 -0.075942 0.003303 8 H 0.003367 -0.026171 0.001696 -0.000812 -0.000043 9 C 0.293453 -0.041801 -0.092812 0.003303 -0.075936 10 H -0.026177 0.003368 0.001697 -0.000043 -0.000810 11 H -0.000062 -0.002818 0.000126 0.004505 0.000001 12 H -0.002817 -0.000062 0.000126 0.000001 0.004505 13 C -0.000035 0.004047 -0.000095 0.000057 -0.000004 14 H -0.000015 0.000097 0.000001 -0.000001 0.000000 15 H 0.000009 -0.000107 0.000001 0.000000 0.000000 16 C 0.004046 -0.000035 -0.000095 -0.000004 0.000056 17 H 0.000097 -0.000015 0.000001 0.000000 -0.000001 18 H -0.000107 0.000009 0.000001 0.000000 0.000000 19 C 4.354733 -0.018272 0.218181 -0.000105 0.607568 20 C -0.018272 4.354732 0.218188 0.607559 -0.000106 21 O 0.218181 0.218188 8.319076 -0.065049 -0.065051 22 O -0.000105 0.607559 -0.065049 7.962485 -0.000029 23 O 0.607568 -0.000106 -0.065051 -0.000029 7.962477 Mulliken charges: 1 1 C -0.125087 2 C -0.128870 3 C -0.128845 4 C -0.125082 5 H 0.148374 6 H 0.148380 7 C -0.224918 8 H 0.179153 9 C -0.224889 10 H 0.179143 11 H 0.153670 12 H 0.153675 13 C -0.270757 14 H 0.140717 15 H 0.154036 16 C -0.270756 17 H 0.140721 18 H 0.154034 19 C 0.630831 20 C 0.630848 21 O -0.443013 22 O -0.435682 23 O -0.435683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023287 2 C 0.024805 3 C 0.024825 4 C 0.023298 7 C -0.045765 9 C -0.045746 13 C 0.023996 16 C 0.023999 19 C 0.630831 20 C 0.630848 21 O -0.443013 22 O -0.435682 23 O -0.435683 Electronic spatial extent (au): = 1859.5522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8160 Y= -0.0007 Z= -1.4245 Tot= 5.0223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8128 YY= -82.7106 ZZ= -68.8004 XY= -0.0009 XZ= 2.1640 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7049 YY= -4.6027 ZZ= 9.3076 XY= -0.0009 XZ= 2.1640 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9325 YYY= -0.0049 ZZZ= 0.6164 XYY= 23.7963 XXY= 0.0112 XXZ= -5.4668 XZZ= -7.7931 YZZ= 0.0001 YYZ= 0.6553 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0923 YYYY= -841.7818 ZZZZ= -330.9180 XXXY= -0.0241 XXXZ= 8.4157 YYYX= 0.0080 YYYZ= 0.0015 ZZZX= 1.2674 ZZZY= -0.0007 XXYY= -381.8687 XXZZ= -262.2938 YYZZ= -175.0015 XXYZ= -0.0028 YYXZ= 5.5233 ZZXY= 0.0012 N-N= 8.302037689871D+02 E-N=-3.087702940739D+03 KE= 6.072015583324D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058538 0.000003768 -0.000002963 2 6 -0.000000322 0.000007908 0.000011719 3 6 0.000000244 -0.000008874 0.000011604 4 6 -0.000057503 -0.000001611 -0.000001321 5 1 -0.000005853 -0.000005560 -0.000010655 6 1 -0.000005845 0.000005739 -0.000010604 7 6 0.000008701 0.000016055 0.000043880 8 1 0.000008099 0.000000657 0.000005155 9 6 0.000008577 -0.000015661 0.000042901 10 1 0.000008145 -0.000001042 0.000005432 11 1 0.000000107 0.000000553 -0.000000135 12 1 0.000000151 -0.000000058 -0.000000455 13 6 0.000019740 0.000002510 -0.000036454 14 1 -0.000009079 -0.000002943 0.000003004 15 1 0.000003294 -0.000000894 -0.000009167 16 6 0.000018389 -0.000002074 -0.000037760 17 1 -0.000008847 0.000002372 0.000003257 18 1 0.000003960 0.000000551 -0.000009660 19 6 0.000109648 0.000054845 0.000052120 20 6 0.000108053 -0.000053944 0.000050701 21 8 -0.000023178 0.000000695 -0.000327233 22 8 -0.000063163 0.000144642 0.000106370 23 8 -0.000064779 -0.000147635 0.000110265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327233 RMS 0.000058102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141236 RMS 0.000034397 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00539 0.00728 0.00791 0.01182 Eigenvalues --- 0.01217 0.01642 0.01862 0.01956 0.02770 Eigenvalues --- 0.03051 0.03647 0.04159 0.04422 0.04573 Eigenvalues --- 0.04813 0.04916 0.04927 0.05023 0.05420 Eigenvalues --- 0.05665 0.06427 0.07459 0.07754 0.07754 Eigenvalues --- 0.08046 0.08124 0.08735 0.09381 0.10426 Eigenvalues --- 0.12210 0.16000 0.16000 0.16237 0.18601 Eigenvalues --- 0.21508 0.23346 0.24447 0.25000 0.25000 Eigenvalues --- 0.25488 0.25638 0.27012 0.27181 0.28156 Eigenvalues --- 0.29110 0.30051 0.30333 0.34043 0.34043 Eigenvalues --- 0.34148 0.34149 0.34331 0.34331 0.34505 Eigenvalues --- 0.34505 0.35251 0.35251 0.43350 0.45902 Eigenvalues --- 0.51264 1.06011 1.06013 RFO step: Lambda=-5.62786604D-06 EMin= 3.33490021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00128456 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.00002 0.00000 -0.00006 -0.00006 2.85908 R2 2.53083 -0.00001 0.00000 -0.00003 -0.00003 2.53080 R3 2.05270 -0.00001 0.00000 -0.00003 -0.00003 2.05267 R4 2.94747 0.00003 0.00000 0.00009 0.00009 2.94756 R5 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R6 2.93918 0.00000 0.00000 0.00004 0.00005 2.93923 R7 2.85913 -0.00001 0.00000 -0.00005 -0.00005 2.85908 R8 2.94744 0.00003 0.00000 0.00009 0.00009 2.94753 R9 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R10 2.93919 0.00000 0.00000 0.00003 0.00003 2.93922 R11 2.05270 -0.00001 0.00000 -0.00003 -0.00003 2.05267 R12 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 R13 2.90890 0.00003 0.00000 -0.00003 -0.00003 2.90887 R14 2.87410 0.00002 0.00000 0.00006 0.00006 2.87416 R15 2.07080 0.00000 0.00000 -0.00001 -0.00001 2.07079 R16 2.87407 0.00002 0.00000 0.00007 0.00007 2.87414 R17 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R18 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R19 2.94188 -0.00001 0.00000 0.00008 0.00008 2.94195 R20 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R21 2.06775 0.00000 0.00000 -0.00001 -0.00001 2.06774 R22 2.62732 -0.00013 0.00000 -0.00027 -0.00027 2.62706 R23 2.26324 -0.00014 0.00000 -0.00013 -0.00013 2.26310 R24 2.62732 -0.00013 0.00000 -0.00027 -0.00027 2.62706 R25 2.26323 -0.00014 0.00000 -0.00013 -0.00013 2.26310 A1 1.99846 0.00000 0.00000 0.00002 0.00002 1.99847 A2 2.11897 0.00000 0.00000 -0.00001 -0.00001 2.11896 A3 2.16576 0.00000 0.00000 0.00000 0.00000 2.16575 A4 1.88948 0.00004 0.00000 0.00037 0.00037 1.88985 A5 1.96624 -0.00001 0.00000 0.00000 0.00000 1.96624 A6 1.88712 -0.00002 0.00000 -0.00017 -0.00017 1.88694 A7 1.91412 -0.00001 0.00000 0.00001 0.00001 1.91412 A8 1.85673 -0.00002 0.00000 -0.00022 -0.00023 1.85650 A9 1.94606 0.00000 0.00000 0.00002 0.00002 1.94608 A10 1.88939 0.00004 0.00000 0.00041 0.00041 1.88980 A11 1.96623 0.00000 0.00000 0.00000 0.00000 1.96623 A12 1.88718 -0.00002 0.00000 -0.00019 -0.00019 1.88699 A13 1.91412 -0.00001 0.00000 0.00001 0.00001 1.91414 A14 1.85676 -0.00002 0.00000 -0.00026 -0.00026 1.85650 A15 1.94607 0.00000 0.00000 0.00002 0.00002 1.94609 A16 1.99844 0.00000 0.00000 0.00003 0.00003 1.99847 A17 2.16576 0.00000 0.00000 -0.00001 -0.00001 2.16575 A18 2.11898 0.00000 0.00000 -0.00002 -0.00002 2.11897 A19 1.90741 -0.00004 0.00000 -0.00037 -0.00037 1.90704 A20 1.91579 -0.00001 0.00000 0.00000 0.00000 1.91579 A21 1.96114 0.00006 0.00000 0.00072 0.00072 1.96186 A22 1.97190 0.00004 0.00000 -0.00002 -0.00002 1.97187 A23 1.88451 -0.00002 0.00000 -0.00026 -0.00026 1.88426 A24 1.82274 -0.00003 0.00000 -0.00003 -0.00003 1.82270 A25 1.91575 -0.00001 0.00000 0.00000 0.00000 1.91576 A26 1.90735 -0.00004 0.00000 -0.00038 -0.00038 1.90697 A27 1.96118 0.00006 0.00000 0.00071 0.00071 1.96189 A28 1.97195 0.00004 0.00000 -0.00001 -0.00001 1.97193 A29 1.82276 -0.00003 0.00000 -0.00005 -0.00005 1.82271 A30 1.88450 -0.00002 0.00000 -0.00023 -0.00023 1.88427 A31 1.91102 0.00001 0.00000 0.00015 0.00015 1.91117 A32 1.90285 -0.00001 0.00000 -0.00011 -0.00011 1.90274 A33 1.91083 0.00000 0.00000 -0.00002 -0.00002 1.91081 A34 1.86692 0.00000 0.00000 -0.00007 -0.00007 1.86685 A35 1.93663 0.00000 0.00000 0.00011 0.00011 1.93674 A36 1.93486 0.00000 0.00000 -0.00006 -0.00006 1.93480 A37 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A38 1.91104 0.00001 0.00000 0.00016 0.00016 1.91120 A39 1.90283 -0.00001 0.00000 -0.00012 -0.00012 1.90271 A40 1.93664 0.00000 0.00000 0.00011 0.00011 1.93675 A41 1.93486 0.00000 0.00000 -0.00007 -0.00007 1.93478 A42 1.86692 0.00000 0.00000 -0.00007 -0.00007 1.86684 A43 1.91711 0.00000 0.00000 -0.00008 -0.00008 1.91703 A44 2.24473 0.00005 0.00000 0.00023 0.00023 2.24496 A45 2.12133 -0.00005 0.00000 -0.00016 -0.00016 2.12118 A46 1.91712 0.00000 0.00000 -0.00008 -0.00009 1.91703 A47 2.24473 0.00005 0.00000 0.00023 0.00023 2.24496 A48 2.12133 -0.00005 0.00000 -0.00015 -0.00015 2.12118 A49 1.94499 0.00006 0.00000 0.00016 0.00015 1.94514 D1 -0.99838 0.00002 0.00000 0.00034 0.00034 -0.99804 D2 -3.11817 0.00000 0.00000 0.00008 0.00008 -3.11809 D3 1.00641 0.00001 0.00000 0.00017 0.00017 1.00659 D4 2.14556 0.00001 0.00000 0.00006 0.00006 2.14562 D5 0.02577 -0.00001 0.00000 -0.00020 -0.00020 0.02557 D6 -2.13283 0.00000 0.00000 -0.00011 -0.00011 -2.13294 D7 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D8 -3.13920 -0.00001 0.00000 -0.00027 -0.00027 -3.13946 D9 3.13929 0.00001 0.00000 0.00020 0.00020 3.13949 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.94865 -0.00002 0.00000 -0.00015 -0.00015 0.94849 D12 3.12024 -0.00001 0.00000 -0.00043 -0.00043 3.11981 D13 -1.07144 -0.00002 0.00000 -0.00052 -0.00052 -1.07196 D14 3.10028 -0.00001 0.00000 0.00009 0.00009 3.10037 D15 -1.01132 0.00001 0.00000 -0.00018 -0.00018 -1.01150 D16 1.08019 0.00000 0.00000 -0.00028 -0.00028 1.07991 D17 -1.07599 -0.00002 0.00000 -0.00001 -0.00001 -1.07601 D18 1.09560 0.00000 0.00000 -0.00029 -0.00029 1.09531 D19 -3.09608 -0.00001 0.00000 -0.00038 -0.00038 -3.09646 D20 -0.95382 -0.00001 0.00000 -0.00003 -0.00003 -0.95385 D21 -3.08060 -0.00002 0.00000 -0.00027 -0.00027 -3.08087 D22 1.16558 -0.00001 0.00000 -0.00020 -0.00020 1.16538 D23 1.07241 0.00002 0.00000 0.00019 0.00019 1.07260 D24 -1.05437 0.00001 0.00000 -0.00004 -0.00004 -1.05441 D25 -3.09138 0.00002 0.00000 0.00003 0.00003 -3.09135 D26 -3.12454 0.00001 0.00000 0.00007 0.00007 -3.12447 D27 1.03186 0.00000 0.00000 -0.00016 -0.00016 1.03170 D28 -1.00514 0.00000 0.00000 -0.00009 -0.00009 -1.00524 D29 0.99831 -0.00002 0.00000 -0.00029 -0.00029 0.99803 D30 -2.14549 -0.00001 0.00000 -0.00011 -0.00011 -2.14560 D31 3.11804 0.00000 0.00000 0.00002 0.00002 3.11806 D32 -0.02576 0.00001 0.00000 0.00019 0.00019 -0.02557 D33 -1.00650 -0.00001 0.00000 -0.00009 -0.00009 -1.00660 D34 2.13288 0.00000 0.00000 0.00008 0.00008 2.13296 D35 -3.12069 0.00001 0.00000 0.00072 0.00072 -3.11998 D36 -0.94910 0.00002 0.00000 0.00044 0.00044 -0.94866 D37 1.07095 0.00002 0.00000 0.00083 0.00083 1.07178 D38 1.01093 -0.00001 0.00000 0.00044 0.00044 1.01137 D39 -3.10067 0.00001 0.00000 0.00016 0.00016 -3.10051 D40 -1.08061 0.00000 0.00000 0.00055 0.00055 -1.08006 D41 -1.09601 0.00000 0.00000 0.00056 0.00056 -1.09545 D42 1.07558 0.00002 0.00000 0.00028 0.00028 1.07586 D43 3.09563 0.00001 0.00000 0.00068 0.00068 3.09631 D44 3.08027 0.00002 0.00000 0.00039 0.00039 3.08066 D45 -1.16591 0.00001 0.00000 0.00032 0.00032 -1.16558 D46 0.95351 0.00001 0.00000 0.00017 0.00017 0.95368 D47 1.05410 -0.00001 0.00000 0.00013 0.00013 1.05424 D48 3.09111 -0.00002 0.00000 0.00007 0.00007 3.09118 D49 -1.07265 -0.00002 0.00000 -0.00009 -0.00009 -1.07274 D50 -1.03216 0.00000 0.00000 0.00027 0.00027 -1.03189 D51 1.00485 0.00000 0.00000 0.00020 0.00020 1.00505 D52 3.12427 -0.00001 0.00000 0.00005 0.00005 3.12432 D53 0.00032 0.00000 0.00000 -0.00020 -0.00020 0.00012 D54 -2.13330 0.00003 0.00000 0.00031 0.00031 -2.13300 D55 2.10636 0.00005 0.00000 0.00062 0.00062 2.10698 D56 2.13401 -0.00003 0.00000 -0.00069 -0.00069 2.13331 D57 0.00038 0.00000 0.00000 -0.00019 -0.00019 0.00020 D58 -2.04314 0.00002 0.00000 0.00012 0.00012 -2.04301 D59 -2.10568 -0.00005 0.00000 -0.00103 -0.00103 -2.10671 D60 2.04388 -0.00002 0.00000 -0.00053 -0.00053 2.04336 D61 0.00036 0.00000 0.00000 -0.00022 -0.00022 0.00015 D62 -2.08182 -0.00005 0.00000 -0.00395 -0.00395 -2.08576 D63 1.05548 -0.00005 0.00000 -0.00528 -0.00528 1.05020 D64 2.09658 -0.00003 0.00000 -0.00376 -0.00376 2.09282 D65 -1.04932 -0.00003 0.00000 -0.00509 -0.00509 -1.05441 D66 -0.00634 -0.00005 0.00000 -0.00359 -0.00359 -0.00992 D67 3.13096 -0.00005 0.00000 -0.00492 -0.00492 3.12604 D68 2.08119 0.00006 0.00000 0.00431 0.00431 2.08549 D69 -1.05611 0.00005 0.00000 0.00562 0.00562 -1.05050 D70 0.00571 0.00005 0.00000 0.00396 0.00396 0.00967 D71 -3.13159 0.00005 0.00000 0.00527 0.00527 -3.12632 D72 -2.09727 0.00004 0.00000 0.00412 0.00412 -2.09315 D73 1.04862 0.00003 0.00000 0.00543 0.00543 1.05405 D74 0.00023 0.00000 0.00000 -0.00011 -0.00011 0.00012 D75 2.11157 0.00001 0.00000 0.00015 0.00015 2.11172 D76 -2.09973 0.00001 0.00000 0.00009 0.00009 -2.09964 D77 -2.11107 -0.00001 0.00000 -0.00036 -0.00036 -2.11143 D78 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D79 2.07215 0.00000 0.00000 -0.00016 -0.00016 2.07199 D80 2.10022 -0.00001 0.00000 -0.00029 -0.00029 2.09993 D81 -2.07163 0.00000 0.00000 -0.00003 -0.00003 -2.07166 D82 0.00026 0.00000 0.00000 -0.00010 -0.00010 0.00017 D83 -0.01023 -0.00009 0.00000 -0.00657 -0.00657 -0.01680 D84 3.12743 -0.00009 0.00000 -0.00777 -0.00777 3.11966 D85 0.01048 0.00009 0.00000 0.00642 0.00642 0.01690 D86 -3.12717 0.00009 0.00000 0.00764 0.00764 -3.11953 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011764 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-2.813133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063788 0.669018 1.450645 2 6 0 -1.145294 1.297144 0.076653 3 6 0 -1.145556 -1.297115 0.075500 4 6 0 -1.063944 -0.670223 1.450054 5 1 0 -1.012323 1.277415 2.349029 6 1 0 -1.012619 -1.279421 2.347901 7 6 0 0.050941 -0.769377 -0.774656 8 1 0 -0.005045 -1.196808 -1.782122 9 6 0 0.051050 0.769931 -0.774069 10 1 0 -0.005072 1.198197 -1.781168 11 1 0 -1.119917 -2.388986 0.108654 12 1 0 -1.119436 2.388982 0.110767 13 6 0 -2.437941 -0.777959 -0.616875 14 1 0 -2.487910 -1.169891 -1.639984 15 1 0 -3.309781 -1.167721 -0.082781 16 6 0 -2.437837 0.778856 -0.616091 17 1 0 -2.487925 1.171839 -1.638791 18 1 0 -3.309540 1.168185 -0.081457 19 6 0 1.397947 1.148716 -0.177732 20 6 0 1.397711 -1.148795 -0.178408 21 8 0 2.118811 -0.000203 0.127122 22 8 0 1.840534 -2.241188 0.033218 23 8 0 1.841050 2.240896 0.034417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512958 0.000000 3 C 2.400706 2.594259 0.000000 4 C 1.339241 2.400705 1.512962 0.000000 5 H 1.086226 2.276349 3.437279 2.145719 0.000000 6 H 2.145716 3.437275 2.276355 1.086226 2.556836 7 C 2.874642 2.534998 1.559768 2.490409 3.882949 8 H 3.879823 3.312856 2.182106 3.441733 4.919634 9 C 2.490461 1.559782 2.535017 2.874713 3.337969 10 H 3.441733 2.182062 3.312778 3.879819 4.251983 11 H 3.339982 3.686357 1.092676 2.180971 4.298063 12 H 2.180974 1.092677 3.686358 3.339986 2.501373 13 C 2.873444 2.541254 1.555367 2.484285 3.879888 14 H 3.868036 3.291766 2.181969 3.438849 4.907024 15 H 3.281690 3.284202 2.173860 2.764213 4.143754 16 C 2.484245 1.555372 2.541248 2.873389 3.327549 17 H 3.438839 2.181996 3.291881 3.868059 4.253381 18 H 2.764038 2.173842 3.284077 3.281458 3.346101 19 C 2.990295 2.560238 3.537743 3.466863 3.494351 20 C 3.466588 3.537591 2.560210 2.990095 4.252375 21 O 3.511197 3.512840 3.512938 3.511268 4.046379 22 O 4.348964 4.629995 3.132060 3.593237 5.087469 23 O 3.593687 3.132204 4.630229 4.349440 3.798350 6 7 8 9 10 6 H 0.000000 7 C 3.337914 0.000000 8 H 4.251955 1.095819 0.000000 9 C 3.883031 1.539308 2.210743 0.000000 10 H 4.919650 2.210781 2.395005 1.095815 0.000000 11 H 2.501374 2.185012 2.497852 3.482689 4.205020 12 H 4.298065 3.482670 4.205091 2.185017 2.497839 13 C 3.327597 2.493893 2.729875 2.935259 3.343594 14 H 4.253435 2.712004 2.487076 3.310443 3.433985 15 H 3.346288 3.454246 3.716165 3.940502 4.404905 16 C 3.879819 2.935333 3.343853 2.493911 2.729761 17 H 4.907027 3.310723 3.434491 2.712133 2.487071 18 H 4.143477 3.940495 4.405126 3.454255 3.716103 19 C 4.252706 2.418642 3.169218 1.520930 2.131178 20 C 3.494137 1.520940 2.131180 2.418639 3.169386 21 O 4.046494 2.383468 3.096424 2.383461 3.096548 22 O 3.797794 2.453881 2.791478 3.594552 4.304373 23 O 5.088051 3.594557 4.304149 2.453872 2.791369 11 12 13 14 15 11 H 0.000000 12 H 4.777969 0.000000 13 C 2.204312 3.506770 0.000000 14 H 2.532851 4.195644 1.096750 0.000000 15 H 2.514685 4.181532 1.094201 1.760783 0.000000 16 C 3.506764 2.204316 1.556815 2.201926 2.198605 17 H 4.195771 2.532815 2.201936 2.341730 2.927483 18 H 4.181394 2.514727 2.198597 2.927572 2.335906 19 C 4.351666 2.821119 4.314970 4.755419 5.247628 20 C 2.821158 4.351496 3.878402 4.151469 4.708501 21 O 4.024424 4.024267 4.682139 5.070770 5.556687 22 O 2.965098 5.495991 4.568262 4.762637 5.262275 23 O 5.496240 2.965171 5.277067 5.759946 6.177658 16 17 18 19 20 16 C 0.000000 17 H 1.096750 0.000000 18 H 1.094201 1.760782 0.000000 19 C 3.878427 4.151533 4.708512 0.000000 20 C 4.314954 4.755652 5.247476 2.297511 0.000000 21 O 4.682130 5.070912 5.556584 1.390179 1.390179 22 O 5.277000 5.760202 6.177397 3.425177 1.197581 23 O 4.568325 4.762618 5.262386 1.197583 3.425179 21 22 23 21 O 0.000000 22 O 2.260148 0.000000 23 O 2.260149 4.482085 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966628 -0.669419 1.470635 2 6 0 1.060978 -1.297162 0.097289 3 6 0 1.061201 1.297097 0.096861 4 6 0 0.966765 0.669821 1.470418 5 1 0 0.906786 -1.278067 2.368329 6 1 0 0.907044 1.278769 2.367916 7 6 0 -0.127292 0.769577 -0.764582 8 1 0 -0.061906 1.197290 -1.771362 9 6 0 -0.127377 -0.769731 -0.764423 10 1 0 -0.061843 -1.197716 -1.771074 11 1 0 1.035233 2.388959 0.130078 12 1 0 1.034823 -2.389010 0.130857 13 6 0 2.360007 0.778155 -0.583556 14 1 0 2.419523 1.170373 -1.606045 15 1 0 3.226813 1.167783 -0.041234 16 6 0 2.359925 -0.778659 -0.583206 17 1 0 2.419571 -1.171358 -1.605503 18 1 0 3.226603 -1.168123 -0.040562 19 6 0 -1.479780 -1.148705 -0.180800 20 6 0 -1.479580 1.148807 -0.180835 21 8 0 -2.203481 0.000119 0.117627 22 8 0 -1.924382 2.241134 0.026950 23 8 0 -1.924824 -2.240951 0.026897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839988 0.8932697 0.6623259 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1794958692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000096 -0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758288925 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014489 0.000010811 -0.000014839 2 6 0.000021159 0.000008630 -0.000035577 3 6 0.000022492 -0.000007437 -0.000033965 4 6 0.000010796 -0.000010884 -0.000015069 5 1 -0.000014025 0.000001483 -0.000003324 6 1 -0.000014040 -0.000002159 -0.000003468 7 6 -0.000018957 -0.000014160 0.000044532 8 1 0.000011689 0.000010776 -0.000020317 9 6 -0.000029032 0.000014107 0.000050954 10 1 0.000015163 -0.000013954 -0.000023046 11 1 0.000001562 0.000002403 -0.000000475 12 1 0.000000667 -0.000002705 -0.000000153 13 6 -0.000001491 0.000005941 -0.000013869 14 1 0.000002384 0.000002768 -0.000008190 15 1 -0.000003222 0.000001710 -0.000010846 16 6 -0.000001799 -0.000004269 -0.000012550 17 1 0.000003731 -0.000003331 -0.000008243 18 1 -0.000003533 -0.000001076 -0.000011665 19 6 -0.000026126 0.000005543 0.000162861 20 6 -0.000029325 -0.000003282 0.000164867 21 8 0.000036062 0.000000018 -0.000211986 22 8 0.000001356 0.000004789 0.000000830 23 8 0.000000001 -0.000005722 0.000003535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211986 RMS 0.000040863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069647 RMS 0.000014877 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-06 DEPred=-2.81D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5282D-02 Trust test= 1.42D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00333 0.00483 0.00540 0.00791 0.01096 Eigenvalues --- 0.01190 0.01642 0.01862 0.01959 0.02768 Eigenvalues --- 0.03050 0.03647 0.04160 0.04423 0.04574 Eigenvalues --- 0.04810 0.04924 0.04927 0.05020 0.05422 Eigenvalues --- 0.05665 0.06459 0.07459 0.07754 0.07754 Eigenvalues --- 0.08123 0.08241 0.08718 0.09460 0.10426 Eigenvalues --- 0.12212 0.16000 0.16001 0.16245 0.18600 Eigenvalues --- 0.21780 0.23349 0.24455 0.25000 0.25071 Eigenvalues --- 0.25488 0.25681 0.27155 0.27252 0.28156 Eigenvalues --- 0.29110 0.30068 0.30323 0.34043 0.34044 Eigenvalues --- 0.34148 0.34172 0.34331 0.34332 0.34505 Eigenvalues --- 0.34505 0.35251 0.35252 0.43399 0.45901 Eigenvalues --- 0.51285 1.06012 1.06316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.53915540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54960 -0.54960 Iteration 1 RMS(Cart)= 0.00174399 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85908 -0.00001 -0.00004 -0.00005 -0.00009 2.85899 R2 2.53080 0.00001 -0.00002 0.00005 0.00004 2.53084 R3 2.05267 0.00000 -0.00002 -0.00001 -0.00002 2.05265 R4 2.94756 -0.00005 0.00005 -0.00032 -0.00027 2.94729 R5 2.06486 0.00000 0.00000 -0.00001 -0.00001 2.06485 R6 2.93923 0.00001 0.00002 0.00008 0.00011 2.93934 R7 2.85908 -0.00001 -0.00003 -0.00006 -0.00008 2.85900 R8 2.94753 -0.00005 0.00005 -0.00031 -0.00026 2.94728 R9 2.06486 0.00000 0.00000 -0.00001 -0.00001 2.06485 R10 2.93922 0.00001 0.00002 0.00009 0.00011 2.93933 R11 2.05267 0.00000 -0.00002 -0.00001 -0.00002 2.05265 R12 2.07080 0.00002 0.00000 0.00008 0.00007 2.07087 R13 2.90887 0.00001 -0.00001 -0.00001 -0.00003 2.90884 R14 2.87416 0.00001 0.00004 0.00004 0.00008 2.87424 R15 2.07079 0.00002 0.00000 0.00008 0.00008 2.07087 R16 2.87414 0.00001 0.00004 0.00005 0.00009 2.87423 R17 2.07256 0.00000 -0.00001 0.00000 -0.00001 2.07254 R18 2.06774 0.00000 0.00000 0.00001 0.00000 2.06774 R19 2.94195 -0.00001 0.00004 0.00000 0.00004 2.94199 R20 2.07256 0.00000 -0.00001 0.00000 -0.00002 2.07254 R21 2.06774 0.00000 0.00000 0.00001 0.00000 2.06774 R22 2.62706 -0.00002 -0.00015 -0.00009 -0.00024 2.62682 R23 2.26310 -0.00001 -0.00007 -0.00002 -0.00009 2.26301 R24 2.62706 -0.00002 -0.00015 -0.00009 -0.00024 2.62682 R25 2.26310 -0.00001 -0.00007 -0.00002 -0.00009 2.26301 A1 1.99847 0.00000 0.00001 0.00006 0.00007 1.99854 A2 2.11896 0.00000 -0.00001 -0.00005 -0.00006 2.11890 A3 2.16575 0.00000 0.00000 0.00000 -0.00001 2.16575 A4 1.88985 -0.00001 0.00020 -0.00022 -0.00002 1.88983 A5 1.96624 0.00000 0.00000 0.00005 0.00005 1.96629 A6 1.88694 0.00001 -0.00010 0.00004 -0.00005 1.88689 A7 1.91412 0.00000 0.00000 0.00006 0.00007 1.91419 A8 1.85650 0.00000 -0.00012 -0.00003 -0.00016 1.85635 A9 1.94608 0.00000 0.00001 0.00008 0.00009 1.94618 A10 1.88980 -0.00001 0.00023 -0.00018 0.00005 1.88985 A11 1.96623 0.00000 0.00000 0.00005 0.00005 1.96628 A12 1.88699 0.00001 -0.00011 0.00001 -0.00010 1.88689 A13 1.91414 0.00000 0.00001 0.00005 0.00006 1.91420 A14 1.85650 0.00000 -0.00014 -0.00002 -0.00017 1.85633 A15 1.94609 0.00000 0.00001 0.00008 0.00010 1.94618 A16 1.99847 0.00000 0.00002 0.00006 0.00007 1.99854 A17 2.16575 0.00000 -0.00001 0.00000 0.00000 2.16574 A18 2.11897 0.00000 -0.00001 -0.00006 -0.00007 2.11890 A19 1.90704 0.00000 -0.00020 -0.00004 -0.00025 1.90679 A20 1.91579 0.00000 0.00000 0.00008 0.00008 1.91587 A21 1.96186 0.00001 0.00040 0.00043 0.00084 1.96270 A22 1.97187 0.00000 -0.00001 -0.00033 -0.00034 1.97153 A23 1.88426 0.00000 -0.00014 -0.00013 -0.00027 1.88398 A24 1.82270 0.00000 -0.00002 0.00000 -0.00003 1.82267 A25 1.91576 0.00001 0.00000 0.00011 0.00011 1.91586 A26 1.90697 0.00000 -0.00021 0.00001 -0.00020 1.90676 A27 1.96189 0.00001 0.00039 0.00041 0.00080 1.96270 A28 1.97193 -0.00001 -0.00001 -0.00037 -0.00038 1.97155 A29 1.82271 0.00000 -0.00003 -0.00001 -0.00004 1.82267 A30 1.88427 0.00000 -0.00013 -0.00014 -0.00027 1.88400 A31 1.91117 0.00000 0.00008 0.00006 0.00015 1.91132 A32 1.90274 0.00000 -0.00006 0.00002 -0.00004 1.90270 A33 1.91081 0.00000 -0.00001 0.00005 0.00004 1.91085 A34 1.86685 0.00000 -0.00004 -0.00003 -0.00007 1.86677 A35 1.93674 0.00000 0.00006 -0.00004 0.00002 1.93676 A36 1.93480 0.00000 -0.00004 -0.00005 -0.00009 1.93471 A37 1.91082 0.00000 0.00000 0.00004 0.00004 1.91086 A38 1.91120 0.00000 0.00009 0.00005 0.00014 1.91134 A39 1.90271 0.00000 -0.00006 0.00003 -0.00004 1.90267 A40 1.93675 0.00000 0.00006 -0.00005 0.00001 1.93676 A41 1.93478 0.00000 -0.00004 -0.00004 -0.00008 1.93471 A42 1.86684 0.00000 -0.00004 -0.00003 -0.00007 1.86677 A43 1.91703 -0.00001 -0.00004 -0.00014 -0.00022 1.91681 A44 2.24496 0.00001 0.00013 0.00011 0.00024 2.24520 A45 2.12118 0.00001 -0.00009 0.00007 -0.00001 2.12116 A46 1.91703 -0.00001 -0.00005 -0.00014 -0.00022 1.91681 A47 2.24496 0.00001 0.00013 0.00011 0.00024 2.24520 A48 2.12118 0.00001 -0.00008 0.00007 -0.00001 2.12117 A49 1.94514 0.00003 0.00008 0.00009 0.00014 1.94529 D1 -0.99804 0.00000 0.00019 0.00001 0.00019 -0.99784 D2 -3.11809 0.00000 0.00004 0.00004 0.00009 -3.11801 D3 1.00659 0.00000 0.00010 -0.00012 -0.00002 1.00656 D4 2.14562 0.00000 0.00003 0.00023 0.00027 2.14589 D5 0.02557 0.00000 -0.00011 0.00027 0.00016 0.02572 D6 -2.13294 0.00000 -0.00006 0.00010 0.00005 -2.13289 D7 0.00003 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 D8 -3.13946 0.00000 -0.00015 0.00023 0.00008 -3.13938 D9 3.13949 0.00000 0.00011 -0.00024 -0.00013 3.13937 D10 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D11 0.94849 0.00001 -0.00008 0.00005 -0.00003 0.94846 D12 3.11981 0.00000 -0.00023 -0.00034 -0.00057 3.11924 D13 -1.07196 0.00000 -0.00029 -0.00025 -0.00053 -1.07249 D14 3.10037 0.00000 0.00005 0.00002 0.00006 3.10043 D15 -1.01150 0.00000 -0.00010 -0.00037 -0.00048 -1.01198 D16 1.07991 0.00000 -0.00015 -0.00029 -0.00044 1.07948 D17 -1.07601 0.00000 -0.00001 0.00013 0.00012 -1.07589 D18 1.09531 0.00000 -0.00016 -0.00026 -0.00042 1.09489 D19 -3.09646 0.00000 -0.00021 -0.00018 -0.00038 -3.09684 D20 -0.95385 0.00000 -0.00002 0.00018 0.00016 -0.95369 D21 -3.08087 0.00001 -0.00015 0.00018 0.00004 -3.08083 D22 1.16538 0.00000 -0.00011 0.00017 0.00006 1.16544 D23 1.07260 -0.00001 0.00011 -0.00007 0.00003 1.07264 D24 -1.05441 0.00000 -0.00002 -0.00007 -0.00009 -1.05450 D25 -3.09135 -0.00001 0.00001 -0.00008 -0.00006 -3.09141 D26 -3.12447 0.00000 0.00004 0.00003 0.00007 -3.12440 D27 1.03170 0.00000 -0.00009 0.00004 -0.00005 1.03165 D28 -1.00524 0.00000 -0.00005 0.00003 -0.00002 -1.00526 D29 0.99803 0.00000 -0.00016 -0.00001 -0.00017 0.99785 D30 -2.14560 0.00000 -0.00006 -0.00024 -0.00031 -2.14591 D31 3.11806 0.00000 0.00001 -0.00004 -0.00003 3.11803 D32 -0.02557 0.00000 0.00011 -0.00027 -0.00016 -0.02574 D33 -1.00660 0.00000 -0.00005 0.00010 0.00005 -1.00654 D34 2.13296 0.00000 0.00004 -0.00013 -0.00008 2.13288 D35 -3.11998 0.00000 0.00039 0.00043 0.00083 -3.11915 D36 -0.94866 -0.00001 0.00024 0.00005 0.00029 -0.94837 D37 1.07178 0.00000 0.00046 0.00036 0.00081 1.07259 D38 1.01137 0.00000 0.00024 0.00046 0.00070 1.01207 D39 -3.10051 0.00000 0.00009 0.00007 0.00016 -3.10035 D40 -1.08006 0.00000 0.00030 0.00038 0.00067 -1.07938 D41 -1.09545 0.00000 0.00031 0.00034 0.00065 -1.09480 D42 1.07586 0.00000 0.00016 -0.00005 0.00011 1.07597 D43 3.09631 0.00000 0.00037 0.00026 0.00063 3.09694 D44 3.08066 -0.00001 0.00021 -0.00003 0.00018 3.08084 D45 -1.16558 0.00000 0.00018 -0.00003 0.00015 -1.16543 D46 0.95368 0.00000 0.00009 -0.00005 0.00004 0.95372 D47 1.05424 0.00000 0.00007 0.00019 0.00026 1.05450 D48 3.09118 0.00001 0.00004 0.00019 0.00023 3.09141 D49 -1.07274 0.00001 -0.00005 0.00017 0.00012 -1.07262 D50 -1.03189 0.00000 0.00015 0.00009 0.00024 -1.03165 D51 1.00505 0.00000 0.00011 0.00009 0.00021 1.00526 D52 3.12432 0.00000 0.00003 0.00007 0.00010 3.12441 D53 0.00012 0.00000 -0.00011 -0.00007 -0.00018 -0.00006 D54 -2.13300 0.00000 0.00017 0.00010 0.00026 -2.13273 D55 2.10698 0.00001 0.00034 0.00046 0.00080 2.10778 D56 2.13331 -0.00001 -0.00038 -0.00029 -0.00067 2.13264 D57 0.00020 0.00000 -0.00010 -0.00013 -0.00023 -0.00003 D58 -2.04301 0.00001 0.00007 0.00024 0.00031 -2.04270 D59 -2.10671 -0.00001 -0.00057 -0.00062 -0.00119 -2.10790 D60 2.04336 -0.00001 -0.00029 -0.00045 -0.00075 2.04261 D61 0.00015 0.00000 -0.00012 -0.00009 -0.00021 -0.00006 D62 -2.08576 -0.00005 -0.00217 -0.00633 -0.00849 -2.09425 D63 1.05020 0.00001 -0.00290 0.00281 -0.00009 1.05011 D64 2.09282 -0.00005 -0.00207 -0.00645 -0.00852 2.08430 D65 -1.05441 0.00001 -0.00280 0.00269 -0.00011 -1.05452 D66 -0.00992 -0.00004 -0.00197 -0.00600 -0.00797 -0.01790 D67 3.12604 0.00002 -0.00270 0.00313 0.00043 3.12647 D68 2.08549 0.00005 0.00237 0.00649 0.00886 2.09435 D69 -1.05050 -0.00001 0.00309 -0.00247 0.00061 -1.04988 D70 0.00967 0.00004 0.00218 0.00616 0.00833 0.01801 D71 -3.12632 -0.00002 0.00290 -0.00281 0.00009 -3.12623 D72 -2.09315 0.00005 0.00226 0.00666 0.00893 -2.08422 D73 1.05405 -0.00001 0.00298 -0.00230 0.00068 1.05473 D74 0.00012 0.00000 -0.00006 -0.00008 -0.00014 -0.00002 D75 2.11172 0.00000 0.00009 -0.00002 0.00006 2.11178 D76 -2.09964 0.00000 0.00005 -0.00012 -0.00007 -2.09971 D77 -2.11143 0.00000 -0.00020 -0.00017 -0.00036 -2.11179 D78 0.00017 0.00000 -0.00005 -0.00011 -0.00016 0.00001 D79 2.07199 0.00000 -0.00009 -0.00020 -0.00029 2.07170 D80 2.09993 0.00000 -0.00016 -0.00006 -0.00022 2.09970 D81 -2.07166 0.00000 -0.00002 -0.00001 -0.00002 -2.07168 D82 0.00017 0.00000 -0.00005 -0.00010 -0.00015 0.00001 D83 -0.01680 -0.00007 -0.00361 -0.01049 -0.01410 -0.03090 D84 3.11966 -0.00002 -0.00427 -0.00227 -0.00654 3.11312 D85 0.01690 0.00007 0.00353 0.01043 0.01396 0.03086 D86 -3.11953 0.00002 0.00420 0.00205 0.00625 -3.11328 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.018032 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-2.330297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065051 0.669117 1.451182 2 6 0 -1.145634 1.297257 0.077193 3 6 0 -1.145831 -1.297175 0.076148 4 6 0 -1.065137 -0.670143 1.450644 5 1 0 -1.014307 1.277541 2.349572 6 1 0 -1.014478 -1.279293 2.348547 7 6 0 0.050908 -0.769354 -0.773366 8 1 0 -0.005160 -1.196408 -1.781029 9 6 0 0.051058 0.769940 -0.772707 10 1 0 -0.004893 1.197888 -1.779995 11 1 0 -1.120124 -2.389036 0.109383 12 1 0 -1.119769 2.389089 0.111294 13 6 0 -2.437844 -0.778004 -0.617041 14 1 0 -2.487457 -1.170067 -1.640110 15 1 0 -3.309982 -1.167605 -0.083311 16 6 0 -2.437718 0.778831 -0.616431 17 1 0 -2.487278 1.171706 -1.639190 18 1 0 -3.309787 1.168152 -0.082386 19 6 0 1.398244 1.148612 -0.176824 20 6 0 1.398059 -1.148801 -0.177894 21 8 0 2.123224 -0.000290 0.117579 22 8 0 1.841387 -2.241047 0.033163 23 8 0 1.841687 2.240585 0.035403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512911 0.000000 3 C 2.400739 2.594432 0.000000 4 C 1.339261 2.400732 1.512917 0.000000 5 H 1.086213 2.276257 3.437283 2.145724 0.000000 6 H 2.145722 3.437276 2.276262 1.086213 2.556834 7 C 2.874574 2.534964 1.559632 2.490305 3.882937 8 H 3.879528 3.312406 2.181832 3.441542 4.919417 9 C 2.490291 1.559636 2.534968 2.874547 3.337857 10 H 3.441517 2.181814 3.312453 3.879521 4.251892 11 H 3.340024 3.686522 1.092670 2.180962 4.298073 12 H 2.180963 1.092671 3.686524 3.340022 2.501311 13 C 2.873372 2.541354 1.555425 2.484206 3.879758 14 H 3.868064 3.292007 2.182122 3.438848 4.906987 15 H 3.281453 3.284161 2.173883 2.764022 4.143403 16 C 2.484205 1.555430 2.541346 2.873379 3.327460 17 H 3.438855 2.182142 3.291996 3.868071 4.253360 18 H 2.764002 2.173866 3.284156 3.281458 3.345986 19 C 2.991344 2.560847 3.538105 3.467675 3.495669 20 C 3.467798 3.538170 2.560845 2.991418 4.253790 21 O 3.520184 3.517199 3.517150 3.520143 4.056937 22 O 4.350542 4.630749 3.133084 3.595118 5.089322 23 O 3.594866 3.133001 4.630622 4.350272 3.799939 6 7 8 9 10 6 H 0.000000 7 C 3.337877 0.000000 8 H 4.251939 1.095857 0.000000 9 C 3.882905 1.539294 2.210520 0.000000 10 H 4.919405 2.210533 2.394296 1.095855 0.000000 11 H 2.501308 2.184933 2.497832 3.482655 4.204702 12 H 4.298071 3.482653 4.204644 2.184934 2.497775 13 C 3.327457 2.493672 2.729081 2.935132 3.343033 14 H 4.253349 2.712031 2.486434 3.310601 3.433643 15 H 3.346004 3.454036 3.715498 3.940297 4.404306 16 C 3.879766 2.935092 3.342933 2.493694 2.729126 17 H 4.906993 3.310552 3.433511 2.712077 2.486514 18 H 4.143413 3.940261 4.404214 3.454041 3.715520 19 C 4.253640 2.418630 3.168933 1.520979 2.131051 20 C 3.495750 1.520981 2.131040 2.418632 3.168904 21 O 4.056876 2.383219 3.092803 2.383219 3.092781 22 O 3.800255 2.454014 2.791469 3.594544 4.303785 23 O 5.088993 3.594541 4.303857 2.454014 2.791548 11 12 13 14 15 11 H 0.000000 12 H 4.778126 0.000000 13 C 2.204428 3.506890 0.000000 14 H 2.533024 4.195900 1.096743 0.000000 15 H 2.514857 4.181505 1.094203 1.760731 0.000000 16 C 3.506886 2.204429 1.556836 2.201953 2.198562 17 H 4.195892 2.533041 2.201955 2.341774 2.927453 18 H 4.181506 2.514832 2.198560 2.927456 2.335758 19 C 4.351902 2.821734 4.315231 4.755644 5.247952 20 C 2.821694 4.351983 3.878724 4.151598 4.709029 21 O 4.028086 4.028172 4.684853 5.071117 5.560819 22 O 2.966186 5.496609 4.568926 4.762954 5.263312 23 O 5.496470 2.966147 5.277495 5.760328 6.178150 16 17 18 19 20 16 C 0.000000 17 H 1.096742 0.000000 18 H 1.094203 1.760731 0.000000 19 C 3.878737 4.151666 4.709019 0.000000 20 C 4.315237 4.755627 5.247972 2.297413 0.000000 21 O 4.684869 5.071148 5.560832 1.390052 1.390052 22 O 5.277536 5.760295 6.178235 3.424947 1.197533 23 O 4.568908 4.763056 5.263238 1.197533 3.424943 21 22 23 21 O 0.000000 22 O 2.259989 0.000000 23 O 2.259986 4.481632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969604 -0.669747 1.470495 2 6 0 1.061855 -1.297199 0.096925 3 6 0 1.061739 1.297233 0.097161 4 6 0 0.969529 0.669513 1.470618 5 1 0 0.911358 -1.278620 2.368126 6 1 0 0.911222 1.278214 2.368361 7 6 0 -0.127724 0.769689 -0.762679 8 1 0 -0.063210 1.197247 -1.769623 9 6 0 -0.127690 -0.769605 -0.762781 10 1 0 -0.063190 -1.197049 -1.769771 11 1 0 1.035618 2.389075 0.130716 12 1 0 1.035838 -2.389051 0.130269 13 6 0 2.359619 0.778560 -0.585358 14 1 0 2.417814 1.171134 -1.607779 15 1 0 3.227175 1.168001 -0.044097 16 6 0 2.359681 -0.778276 -0.585517 17 1 0 2.417916 -1.170640 -1.608015 18 1 0 3.227261 -1.167757 -0.044325 19 6 0 -1.479808 -1.148733 -0.178472 20 6 0 -1.479899 1.148681 -0.178407 21 8 0 -2.207388 -0.000063 0.110371 22 8 0 -1.925127 2.240769 0.029439 23 8 0 -1.924890 -2.240863 0.029468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842393 0.8925767 0.6619338 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0933303143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000271 -0.000052 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758286232 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052030 0.000008873 -0.000001903 2 6 -0.000009364 -0.000041650 -0.000111793 3 6 -0.000011368 0.000043159 -0.000108926 4 6 0.000050809 -0.000009408 -0.000003912 5 1 -0.000017551 0.000003344 0.000010306 6 1 -0.000017441 -0.000003732 0.000010307 7 6 -0.000199264 -0.000039562 0.000354531 8 1 0.000089100 -0.000006829 0.000000386 9 6 -0.000206020 0.000040428 0.000355787 10 1 0.000090905 0.000004156 -0.000002767 11 1 -0.000009194 -0.000002926 0.000001514 12 1 -0.000009229 0.000002120 0.000002583 13 6 -0.000034818 -0.000010797 0.000027524 14 1 0.000018867 0.000000693 -0.000013374 15 1 -0.000007588 0.000004130 -0.000015073 16 6 -0.000033877 0.000011273 0.000030705 17 1 0.000020333 -0.000000321 -0.000013445 18 1 -0.000008828 -0.000004391 -0.000016003 19 6 0.000301630 -0.000001443 -0.000801486 20 6 0.000307150 0.000002901 -0.000817109 21 8 -0.000135505 -0.000000862 0.000548978 22 8 -0.000116764 -0.000064911 0.000285143 23 8 -0.000114012 0.000065754 0.000278027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817109 RMS 0.000186640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212815 RMS 0.000049237 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.69D-06 DEPred=-2.33D-06 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.04D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00316 0.00339 0.00539 0.00791 0.01185 Eigenvalues --- 0.01642 0.01862 0.01958 0.02747 0.03050 Eigenvalues --- 0.03367 0.03647 0.04161 0.04422 0.04591 Eigenvalues --- 0.04807 0.04927 0.04951 0.05018 0.05483 Eigenvalues --- 0.05666 0.06448 0.07459 0.07754 0.07755 Eigenvalues --- 0.08122 0.08192 0.08710 0.09599 0.10427 Eigenvalues --- 0.12214 0.16000 0.16001 0.16254 0.18602 Eigenvalues --- 0.21740 0.23351 0.24443 0.25000 0.25076 Eigenvalues --- 0.25488 0.25657 0.27157 0.27271 0.28157 Eigenvalues --- 0.29108 0.30069 0.30320 0.34043 0.34044 Eigenvalues --- 0.34148 0.34172 0.34331 0.34332 0.34505 Eigenvalues --- 0.34506 0.35251 0.35254 0.43458 0.45898 Eigenvalues --- 0.51284 1.06012 1.06318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.88358846D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23485 1.23351 -0.46836 Iteration 1 RMS(Cart)= 0.00100876 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85899 0.00000 0.00004 0.00000 0.00003 2.85902 R2 2.53084 -0.00001 -0.00004 0.00006 0.00002 2.53085 R3 2.05265 0.00001 0.00000 0.00001 0.00002 2.05267 R4 2.94729 -0.00004 0.00025 -0.00033 -0.00008 2.94720 R5 2.06485 0.00000 0.00001 -0.00001 0.00000 2.06485 R6 2.93934 0.00001 -0.00006 0.00005 -0.00001 2.93932 R7 2.85900 0.00000 0.00004 -0.00002 0.00002 2.85902 R8 2.94728 -0.00004 0.00024 -0.00032 -0.00008 2.94719 R9 2.06485 0.00000 0.00001 -0.00001 0.00000 2.06485 R10 2.93933 0.00001 -0.00007 0.00007 0.00000 2.93932 R11 2.05265 0.00001 0.00000 0.00002 0.00002 2.05266 R12 2.07087 0.00000 -0.00006 0.00006 0.00001 2.07088 R13 2.90884 0.00003 0.00001 0.00003 0.00004 2.90888 R14 2.87424 0.00000 -0.00003 0.00000 -0.00003 2.87421 R15 2.07087 0.00000 -0.00006 0.00007 0.00001 2.07087 R16 2.87423 0.00000 -0.00004 0.00001 -0.00003 2.87421 R17 2.07254 0.00001 0.00000 0.00001 0.00001 2.07256 R18 2.06774 0.00000 -0.00001 0.00001 0.00000 2.06775 R19 2.94199 0.00000 0.00001 -0.00006 -0.00005 2.94194 R20 2.07254 0.00001 0.00000 0.00001 0.00001 2.07256 R21 2.06774 0.00000 -0.00001 0.00001 0.00000 2.06775 R22 2.62682 0.00007 0.00006 0.00008 0.00014 2.62696 R23 2.26301 0.00007 0.00001 0.00006 0.00007 2.26308 R24 2.62682 0.00007 0.00006 0.00008 0.00014 2.62696 R25 2.26301 0.00006 0.00001 0.00006 0.00007 2.26308 A1 1.99854 0.00000 -0.00004 0.00002 -0.00002 1.99852 A2 2.11890 0.00001 0.00004 -0.00003 0.00002 2.11891 A3 2.16575 0.00000 0.00000 0.00000 0.00000 2.16575 A4 1.88983 -0.00004 0.00018 -0.00043 -0.00025 1.88959 A5 1.96629 0.00000 -0.00004 0.00002 -0.00002 1.96627 A6 1.88689 0.00001 -0.00004 0.00015 0.00011 1.88700 A7 1.91419 0.00000 -0.00005 0.00005 0.00001 1.91420 A8 1.85635 0.00004 0.00001 0.00017 0.00018 1.85653 A9 1.94618 -0.00001 -0.00006 0.00003 -0.00003 1.94615 A10 1.88985 -0.00004 0.00016 -0.00042 -0.00026 1.88958 A11 1.96628 0.00000 -0.00004 0.00002 -0.00002 1.96627 A12 1.88689 0.00001 -0.00001 0.00013 0.00012 1.88700 A13 1.91420 0.00000 -0.00004 0.00004 0.00000 1.91420 A14 1.85633 0.00004 0.00001 0.00019 0.00020 1.85653 A15 1.94618 -0.00001 -0.00006 0.00003 -0.00003 1.94615 A16 1.99854 0.00000 -0.00004 0.00002 -0.00002 1.99852 A17 2.16574 0.00000 0.00000 0.00001 0.00001 2.16575 A18 2.11890 0.00000 0.00005 -0.00003 0.00002 2.11891 A19 1.90679 0.00001 0.00001 0.00021 0.00022 1.90701 A20 1.91587 -0.00001 -0.00006 0.00005 -0.00001 1.91586 A21 1.96270 0.00002 -0.00030 0.00004 -0.00026 1.96244 A22 1.97153 0.00000 0.00025 -0.00020 0.00005 1.97159 A23 1.88398 -0.00004 0.00009 -0.00015 -0.00006 1.88392 A24 1.82267 0.00001 0.00001 0.00003 0.00003 1.82270 A25 1.91586 0.00000 -0.00008 0.00007 -0.00001 1.91586 A26 1.90676 0.00002 -0.00002 0.00026 0.00024 1.90700 A27 1.96270 0.00002 -0.00028 0.00002 -0.00026 1.96244 A28 1.97155 0.00000 0.00028 -0.00024 0.00004 1.97159 A29 1.82267 0.00001 0.00001 0.00003 0.00004 1.82271 A30 1.88400 -0.00004 0.00010 -0.00017 -0.00007 1.88393 A31 1.91132 -0.00001 -0.00004 -0.00005 -0.00009 1.91123 A32 1.90270 0.00001 -0.00002 0.00010 0.00008 1.90278 A33 1.91085 -0.00001 -0.00004 0.00004 0.00000 1.91085 A34 1.86677 0.00000 0.00002 0.00002 0.00004 1.86681 A35 1.93676 0.00000 0.00004 -0.00010 -0.00006 1.93670 A36 1.93471 0.00000 0.00004 0.00000 0.00003 1.93474 A37 1.91086 -0.00001 -0.00003 0.00003 0.00000 1.91085 A38 1.91134 -0.00001 -0.00003 -0.00007 -0.00010 1.91124 A39 1.90267 0.00001 -0.00003 0.00012 0.00009 1.90276 A40 1.93676 0.00000 0.00005 -0.00011 -0.00007 1.93670 A41 1.93471 0.00000 0.00003 0.00001 0.00004 1.93474 A42 1.86677 0.00000 0.00002 0.00002 0.00004 1.86681 A43 1.91681 0.00001 0.00013 -0.00006 0.00007 1.91689 A44 2.24520 -0.00003 -0.00008 -0.00007 -0.00014 2.24506 A45 2.12116 0.00003 -0.00006 0.00013 0.00007 2.12123 A46 1.91681 0.00001 0.00013 -0.00005 0.00008 1.91689 A47 2.24520 -0.00003 -0.00007 -0.00007 -0.00014 2.24506 A48 2.12117 0.00002 -0.00006 0.00012 0.00006 2.12123 A49 1.94529 -0.00002 -0.00004 0.00003 -0.00001 1.94527 D1 -0.99784 -0.00004 0.00001 -0.00024 -0.00023 -0.99807 D2 -3.11801 -0.00001 -0.00003 -0.00002 -0.00006 -3.11806 D3 1.00656 0.00000 0.00010 -0.00019 -0.00009 1.00648 D4 2.14589 -0.00002 -0.00017 0.00016 -0.00002 2.14587 D5 0.02572 0.00001 -0.00022 0.00037 0.00016 0.02588 D6 -2.13289 0.00001 -0.00008 0.00021 0.00013 -2.13276 D7 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D8 -3.13938 0.00001 -0.00019 0.00040 0.00021 -3.13917 D9 3.13937 -0.00001 0.00019 -0.00037 -0.00018 3.13918 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.94846 0.00003 -0.00005 0.00020 0.00015 0.94861 D12 3.11924 0.00004 0.00024 0.00012 0.00035 3.11959 D13 -1.07249 0.00001 0.00016 0.00010 0.00026 -1.07224 D14 3.10043 0.00000 -0.00001 -0.00002 -0.00003 3.10040 D15 -1.01198 0.00001 0.00028 -0.00010 0.00018 -1.01180 D16 1.07948 -0.00001 0.00020 -0.00012 0.00008 1.07956 D17 -1.07589 0.00001 -0.00010 0.00014 0.00005 -1.07584 D18 1.09489 0.00002 0.00019 0.00006 0.00025 1.09514 D19 -3.09684 -0.00001 0.00011 0.00005 0.00016 -3.09669 D20 -0.95369 0.00000 -0.00014 0.00016 0.00002 -0.95367 D21 -3.08083 0.00001 -0.00015 0.00032 0.00017 -3.08066 D22 1.16544 0.00000 -0.00014 0.00027 0.00013 1.16557 D23 1.07264 -0.00001 0.00007 -0.00018 -0.00012 1.07252 D24 -1.05450 -0.00001 0.00005 -0.00002 0.00003 -1.05447 D25 -3.09141 -0.00001 0.00006 -0.00007 -0.00001 -3.09143 D26 -3.12440 0.00000 -0.00002 0.00001 -0.00001 -3.12441 D27 1.03165 0.00001 -0.00004 0.00017 0.00013 1.03178 D28 -1.00526 0.00000 -0.00003 0.00011 0.00009 -1.00517 D29 0.99785 0.00004 0.00000 0.00021 0.00021 0.99806 D30 -2.14591 0.00002 0.00018 -0.00014 0.00004 -2.14587 D31 3.11803 0.00001 0.00003 -0.00002 0.00002 3.11804 D32 -0.02574 -0.00001 0.00022 -0.00037 -0.00015 -0.02589 D33 -1.00654 0.00000 -0.00008 0.00014 0.00005 -1.00649 D34 2.13288 -0.00001 0.00010 -0.00022 -0.00012 2.13276 D35 -3.11915 -0.00004 -0.00030 -0.00017 -0.00047 -3.11962 D36 -0.94837 -0.00003 -0.00002 -0.00025 -0.00026 -0.94864 D37 1.07259 -0.00001 -0.00023 -0.00015 -0.00038 1.07221 D38 1.01207 -0.00001 -0.00033 0.00004 -0.00028 1.01178 D39 -3.10035 -0.00001 -0.00005 -0.00003 -0.00008 -3.10042 D40 -1.07938 0.00001 -0.00026 0.00006 -0.00019 -1.07958 D41 -1.09480 -0.00002 -0.00023 -0.00013 -0.00037 -1.09516 D42 1.07597 -0.00001 0.00005 -0.00020 -0.00016 1.07582 D43 3.09694 0.00001 -0.00016 -0.00011 -0.00028 3.09666 D44 3.08084 -0.00001 0.00004 -0.00025 -0.00021 3.08063 D45 -1.16543 0.00000 0.00004 -0.00020 -0.00016 -1.16560 D46 0.95372 0.00000 0.00005 -0.00012 -0.00007 0.95365 D47 1.05450 0.00001 -0.00014 0.00008 -0.00006 1.05444 D48 3.09141 0.00001 -0.00014 0.00013 -0.00002 3.09140 D49 -1.07262 0.00001 -0.00013 0.00021 0.00008 -1.07254 D50 -1.03165 -0.00001 -0.00005 -0.00011 -0.00017 -1.03182 D51 1.00526 0.00000 -0.00006 -0.00006 -0.00012 1.00514 D52 3.12441 0.00000 -0.00005 0.00002 -0.00003 3.12438 D53 -0.00006 0.00000 0.00005 0.00003 0.00008 0.00002 D54 -2.13273 -0.00002 -0.00006 -0.00019 -0.00025 -2.13298 D55 2.10778 0.00002 -0.00032 0.00012 -0.00021 2.10757 D56 2.13264 0.00002 0.00019 0.00020 0.00039 2.13303 D57 -0.00003 0.00000 0.00009 -0.00002 0.00007 0.00003 D58 -2.04270 0.00004 -0.00018 0.00028 0.00011 -2.04260 D59 -2.10790 -0.00002 0.00043 -0.00006 0.00037 -2.10754 D60 2.04261 -0.00004 0.00032 -0.00028 0.00004 2.04265 D61 -0.00006 0.00000 0.00006 0.00002 0.00008 0.00002 D62 -2.09425 0.00012 0.00465 -0.00050 0.00415 -2.09010 D63 1.05011 -0.00016 -0.00241 -0.00060 -0.00300 1.04711 D64 2.08430 0.00011 0.00476 -0.00068 0.00408 2.08838 D65 -1.05452 -0.00017 -0.00230 -0.00078 -0.00308 -1.05760 D66 -0.01790 0.00012 0.00442 -0.00039 0.00403 -0.01387 D67 3.12647 -0.00016 -0.00263 -0.00049 -0.00313 3.12334 D68 2.09435 -0.00011 -0.00476 0.00048 -0.00429 2.09007 D69 -1.04988 0.00016 0.00216 0.00061 0.00277 -1.04711 D70 0.01801 -0.00012 -0.00452 0.00035 -0.00417 0.01384 D71 -3.12623 0.00015 0.00240 0.00049 0.00289 -3.12334 D72 -2.08422 -0.00011 -0.00490 0.00070 -0.00420 -2.08842 D73 1.05473 0.00017 0.00202 0.00084 0.00286 1.05759 D74 -0.00002 0.00000 0.00006 -0.00002 0.00004 0.00002 D75 2.11178 -0.00001 0.00003 -0.00015 -0.00013 2.11165 D76 -2.09971 -0.00001 0.00010 -0.00019 -0.00009 -2.09981 D77 -2.11179 0.00001 0.00011 0.00009 0.00020 -2.11160 D78 0.00001 0.00000 0.00008 -0.00005 0.00003 0.00004 D79 2.07170 0.00000 0.00015 -0.00009 0.00006 2.07176 D80 2.09970 0.00001 0.00003 0.00013 0.00016 2.09987 D81 -2.07168 0.00000 0.00000 -0.00001 0.00000 -2.07168 D82 0.00001 0.00000 0.00007 -0.00004 0.00003 0.00004 D83 -0.03090 0.00021 0.00771 -0.00064 0.00708 -0.02382 D84 3.11312 -0.00004 0.00137 -0.00076 0.00061 3.11372 D85 0.03086 -0.00021 -0.00767 0.00065 -0.00702 0.02384 D86 -3.11328 0.00004 -0.00121 0.00074 -0.00046 -3.11374 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007807 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-4.671002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063914 0.669078 1.450672 2 6 0 -1.145396 1.297227 0.076719 3 6 0 -1.145617 -1.297168 0.075625 4 6 0 -1.064038 -0.670192 1.450109 5 1 0 -1.012751 1.277493 2.349057 6 1 0 -1.012987 -1.279374 2.347980 7 6 0 0.050869 -0.769371 -0.774177 8 1 0 -0.005128 -1.196498 -1.781816 9 6 0 0.050994 0.769942 -0.773545 10 1 0 -0.004968 1.197914 -1.780827 11 1 0 -1.119936 -2.389032 0.108816 12 1 0 -1.119532 2.389060 0.110825 13 6 0 -2.437971 -0.777972 -0.616902 14 1 0 -2.487934 -1.169931 -1.640001 15 1 0 -3.309901 -1.167630 -0.082871 16 6 0 -2.437847 0.778836 -0.616231 17 1 0 -2.487785 1.171687 -1.638988 18 1 0 -3.309692 1.168175 -0.081828 19 6 0 1.398173 1.148700 -0.177740 20 6 0 1.397982 -1.148830 -0.178660 21 8 0 2.121159 -0.000245 0.121711 22 8 0 1.839986 -2.241137 0.035042 23 8 0 1.840352 2.240761 0.036855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512929 0.000000 3 C 2.400740 2.594395 0.000000 4 C 1.339271 2.400741 1.512930 0.000000 5 H 1.086224 2.276291 3.437298 2.145744 0.000000 6 H 2.145745 3.437300 2.276292 1.086223 2.556866 7 C 2.874340 2.534937 1.559587 2.490041 3.882722 8 H 3.879482 3.312557 2.181957 3.441457 4.919355 9 C 2.490047 1.559592 2.534937 2.874355 3.337634 10 H 3.441455 2.181952 3.312540 3.879484 4.251811 11 H 3.340023 3.686487 1.092671 2.180963 4.298089 12 H 2.180967 1.092671 3.686488 3.340027 2.501333 13 C 2.873473 2.541321 1.555423 2.484320 3.879832 14 H 3.868080 3.291870 2.182058 3.438895 4.906998 15 H 3.281723 3.284215 2.173943 2.764303 4.143645 16 C 2.484316 1.555423 2.541322 2.873463 3.327535 17 H 3.438898 2.182068 3.291893 3.868086 4.253401 18 H 2.764267 2.173930 3.284194 3.281674 3.346205 19 C 2.990591 2.560576 3.537984 3.467095 3.494831 20 C 3.467051 3.537963 2.560578 2.990573 4.253002 21 O 3.515512 3.515087 3.515104 3.515530 4.051553 22 O 4.348102 4.629715 3.131541 3.592163 5.086603 23 O 3.592190 3.131538 4.629736 4.348151 3.796625 6 7 8 9 10 6 H 0.000000 7 C 3.337628 0.000000 8 H 4.251808 1.095861 0.000000 9 C 3.882740 1.539313 2.210576 0.000000 10 H 4.919360 2.210581 2.394412 1.095859 0.000000 11 H 2.501327 2.184895 2.497884 3.482636 4.204769 12 H 4.298095 3.482636 4.204785 2.184899 2.497885 13 C 3.327539 2.493820 2.729636 2.935221 3.343404 14 H 4.253404 2.712125 2.486994 3.310590 3.433895 15 H 3.346242 3.454170 3.716016 3.940409 4.404706 16 C 3.879820 2.935235 3.343450 2.493824 2.729618 17 H 4.907000 3.310645 3.433990 2.712155 2.487003 18 H 4.143588 3.940407 4.404746 3.454168 3.716004 19 C 4.253057 2.418669 3.168954 1.520964 2.130989 20 C 3.494814 1.520967 2.130986 2.418667 3.168976 21 O 4.051582 2.383332 3.094436 2.383329 3.094454 22 O 3.796594 2.453949 2.792255 3.594565 4.304451 23 O 5.086667 3.594568 4.304430 2.453948 2.792257 11 12 13 14 15 11 H 0.000000 12 H 4.778092 0.000000 13 C 2.204405 3.506844 0.000000 14 H 2.532980 4.195751 1.096750 0.000000 15 H 2.514858 4.181539 1.094205 1.760764 0.000000 16 C 3.506846 2.204401 1.556808 2.201887 2.198563 17 H 4.195778 2.532974 2.201888 2.341618 2.927418 18 H 4.181519 2.514851 2.198565 2.927444 2.335805 19 C 4.351843 2.821454 4.315198 4.755637 5.247889 20 C 2.821464 4.351821 3.878676 4.151663 4.708895 21 O 4.026310 4.026286 4.683597 5.071048 5.558872 22 O 2.964533 5.495745 4.568020 4.762787 5.261906 23 O 5.495769 2.964520 5.276760 5.760097 6.177100 16 17 18 19 20 16 C 0.000000 17 H 1.096749 0.000000 18 H 1.094205 1.760765 0.000000 19 C 3.878676 4.151679 4.708882 0.000000 20 C 4.315200 4.755685 5.247865 2.297530 0.000000 21 O 4.683595 5.071080 5.558847 1.390128 1.390128 22 O 5.276765 5.760151 6.177075 3.425123 1.197568 23 O 4.568012 4.762786 5.261889 1.197569 3.425123 21 22 23 21 O 0.000000 22 O 2.260125 0.000000 23 O 2.260125 4.481898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967115 -0.669612 1.470462 2 6 0 1.061253 -1.297198 0.097061 3 6 0 1.061276 1.297197 0.097017 4 6 0 0.967136 0.669659 1.470441 5 1 0 0.907758 -1.278394 2.368094 6 1 0 0.907798 1.278473 2.368052 7 6 0 -0.127319 0.769652 -0.763943 8 1 0 -0.062110 1.197192 -1.770854 9 6 0 -0.127325 -0.769660 -0.763934 10 1 0 -0.062087 -1.197220 -1.770833 11 1 0 1.035204 2.389046 0.130412 12 1 0 1.035165 -2.389047 0.130487 13 6 0 2.359973 0.778380 -0.583830 14 1 0 2.419292 1.170757 -1.606269 15 1 0 3.226934 1.167889 -0.041661 16 6 0 2.359968 -0.778428 -0.583788 17 1 0 2.419321 -1.170861 -1.606203 18 1 0 3.226903 -1.167916 -0.041564 19 6 0 -1.479885 -1.148763 -0.180671 20 6 0 -1.479870 1.148767 -0.180661 21 8 0 -2.205682 0.000006 0.112596 22 8 0 -1.923905 2.240954 0.029416 23 8 0 -1.923927 -2.240945 0.029416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841262 0.8931303 0.6622317 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1627667216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000232 0.000020 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758290179 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008804 -0.000011631 0.000015259 2 6 0.000016422 -0.000007563 -0.000041238 3 6 0.000014914 0.000007141 -0.000039045 4 6 -0.000007758 0.000012096 0.000014314 5 1 -0.000007069 -0.000001823 0.000000975 6 1 -0.000006911 0.000001920 0.000001053 7 6 -0.000035552 -0.000028133 0.000026286 8 1 0.000021600 0.000010992 -0.000013343 9 6 -0.000038201 0.000029233 0.000027002 10 1 0.000022238 -0.000011312 -0.000014049 11 1 -0.000005069 0.000000400 0.000002198 12 1 -0.000004600 -0.000000676 0.000002755 13 6 0.000000157 -0.000004641 0.000000450 14 1 0.000009190 -0.000002264 -0.000007718 15 1 0.000003104 -0.000001939 -0.000008863 16 6 0.000000239 0.000004676 0.000002232 17 1 0.000009909 0.000002642 -0.000007682 18 1 0.000002389 0.000001182 -0.000009625 19 6 -0.000015718 -0.000005193 0.000009401 20 6 -0.000015231 0.000005218 0.000005776 21 8 0.000033756 -0.000000209 0.000025148 22 8 0.000005313 -0.000005996 0.000005109 23 8 0.000005684 0.000005879 0.000003605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041238 RMS 0.000014927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020961 RMS 0.000005413 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-06 DEPred=-4.67D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.5227D-01 4.8254D-02 Trust test= 8.45D-01 RLast= 1.61D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00333 0.00539 0.00562 0.00791 0.01185 Eigenvalues --- 0.01642 0.01862 0.01959 0.02752 0.03050 Eigenvalues --- 0.03647 0.03801 0.04160 0.04422 0.04590 Eigenvalues --- 0.04808 0.04927 0.04959 0.05018 0.05435 Eigenvalues --- 0.05666 0.06517 0.07459 0.07755 0.07762 Eigenvalues --- 0.08123 0.08264 0.08783 0.09566 0.10427 Eigenvalues --- 0.12210 0.16000 0.16003 0.16250 0.18602 Eigenvalues --- 0.21774 0.23350 0.24476 0.25000 0.25092 Eigenvalues --- 0.25489 0.25718 0.27101 0.27239 0.28157 Eigenvalues --- 0.29109 0.30077 0.30352 0.34043 0.34044 Eigenvalues --- 0.34149 0.34166 0.34331 0.34333 0.34505 Eigenvalues --- 0.34506 0.35251 0.35254 0.43584 0.45900 Eigenvalues --- 0.51288 1.06012 1.06400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.17587007D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01479 0.00144 -0.06176 0.04553 Iteration 1 RMS(Cart)= 0.00006129 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85902 0.00002 0.00000 0.00006 0.00006 2.85908 R2 2.53085 -0.00001 0.00000 -0.00002 -0.00001 2.53084 R3 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R4 2.94720 -0.00002 -0.00001 -0.00007 -0.00008 2.94713 R5 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R6 2.93932 -0.00001 0.00000 -0.00003 -0.00003 2.93929 R7 2.85902 0.00002 0.00000 0.00006 0.00006 2.85909 R8 2.94719 -0.00002 -0.00001 -0.00006 -0.00007 2.94712 R9 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R10 2.93932 -0.00001 0.00000 -0.00003 -0.00003 2.93929 R11 2.05266 0.00000 0.00000 0.00000 0.00000 2.05267 R12 2.07088 0.00001 0.00000 0.00003 0.00003 2.07090 R13 2.90888 0.00000 0.00000 0.00001 0.00001 2.90889 R14 2.87421 0.00001 0.00000 0.00002 0.00002 2.87423 R15 2.07087 0.00001 0.00000 0.00003 0.00003 2.07090 R16 2.87421 0.00001 0.00000 0.00002 0.00002 2.87423 R17 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R18 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R19 2.94194 0.00001 0.00000 0.00003 0.00002 2.94196 R20 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R21 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.62696 0.00002 0.00001 0.00002 0.00003 2.62699 R23 2.26308 0.00001 0.00001 0.00000 0.00001 2.26308 R24 2.62696 0.00002 0.00001 0.00002 0.00003 2.62699 R25 2.26308 0.00001 0.00001 0.00000 0.00001 2.26308 A1 1.99852 0.00000 0.00000 -0.00001 -0.00001 1.99851 A2 2.11891 0.00000 0.00000 0.00002 0.00002 2.11894 A3 2.16575 0.00000 0.00000 -0.00001 -0.00001 2.16574 A4 1.88959 0.00000 -0.00002 0.00001 -0.00001 1.88957 A5 1.96627 0.00000 0.00000 -0.00004 -0.00004 1.96624 A6 1.88700 0.00000 0.00001 -0.00003 -0.00002 1.88698 A7 1.91420 0.00000 0.00000 0.00004 0.00004 1.91424 A8 1.85653 0.00000 0.00001 0.00003 0.00004 1.85657 A9 1.94615 0.00000 0.00000 -0.00001 -0.00001 1.94613 A10 1.88958 0.00000 -0.00002 0.00001 -0.00001 1.88957 A11 1.96627 0.00000 0.00000 -0.00003 -0.00003 1.96624 A12 1.88700 0.00000 0.00001 -0.00002 -0.00002 1.88699 A13 1.91420 0.00000 0.00000 0.00004 0.00004 1.91424 A14 1.85653 0.00000 0.00001 0.00002 0.00003 1.85656 A15 1.94615 0.00000 0.00000 -0.00002 -0.00002 1.94613 A16 1.99852 0.00000 0.00000 -0.00001 -0.00001 1.99851 A17 2.16575 0.00000 0.00000 -0.00002 -0.00002 2.16574 A18 2.11891 0.00000 0.00000 0.00002 0.00002 2.11894 A19 1.90701 0.00001 0.00002 0.00016 0.00017 1.90719 A20 1.91586 0.00000 0.00000 0.00000 0.00001 1.91587 A21 1.96244 0.00000 -0.00002 0.00005 0.00003 1.96247 A22 1.97159 -0.00001 0.00000 -0.00013 -0.00014 1.97145 A23 1.88392 0.00000 0.00001 -0.00008 -0.00007 1.88385 A24 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82270 A25 1.91586 0.00000 0.00000 0.00001 0.00001 1.91586 A26 1.90700 0.00001 0.00002 0.00016 0.00018 1.90718 A27 1.96244 0.00000 -0.00002 0.00005 0.00002 1.96246 A28 1.97159 -0.00001 0.00000 -0.00013 -0.00014 1.97146 A29 1.82271 0.00000 0.00000 -0.00002 -0.00001 1.82270 A30 1.88393 0.00000 0.00001 -0.00008 -0.00007 1.88386 A31 1.91123 0.00000 -0.00001 -0.00003 -0.00003 1.91119 A32 1.90278 0.00000 0.00001 -0.00003 -0.00002 1.90276 A33 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A34 1.86681 0.00000 0.00000 0.00001 0.00001 1.86683 A35 1.93670 0.00000 -0.00001 0.00002 0.00002 1.93671 A36 1.93474 0.00000 0.00000 0.00003 0.00003 1.93477 A37 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A38 1.91124 0.00000 -0.00001 -0.00004 -0.00004 1.91120 A39 1.90276 0.00000 0.00001 -0.00002 -0.00001 1.90275 A40 1.93670 0.00000 -0.00001 0.00002 0.00002 1.93671 A41 1.93474 0.00000 0.00000 0.00002 0.00002 1.93477 A42 1.86681 0.00000 0.00000 0.00001 0.00001 1.86683 A43 1.91689 0.00001 0.00000 0.00005 0.00005 1.91694 A44 2.24506 0.00000 -0.00001 -0.00001 -0.00002 2.24504 A45 2.12123 0.00000 0.00001 -0.00003 -0.00003 2.12120 A46 1.91689 0.00001 0.00000 0.00004 0.00005 1.91694 A47 2.24506 0.00000 -0.00001 -0.00001 -0.00002 2.24504 A48 2.12123 -0.00001 0.00001 -0.00003 -0.00003 2.12120 A49 1.94527 -0.00002 0.00000 -0.00006 -0.00007 1.94521 D1 -0.99807 0.00000 -0.00002 0.00002 0.00000 -0.99807 D2 -3.11806 0.00000 0.00000 -0.00002 -0.00002 -3.11808 D3 1.00648 0.00000 -0.00001 0.00004 0.00003 1.00651 D4 2.14587 0.00000 0.00000 -0.00009 -0.00009 2.14578 D5 0.02588 0.00000 0.00001 -0.00013 -0.00011 0.02577 D6 -2.13276 0.00000 0.00001 -0.00007 -0.00006 -2.13282 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -3.13917 0.00000 0.00002 -0.00011 -0.00009 -3.13926 D9 3.13918 0.00000 -0.00001 0.00009 0.00008 3.13926 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.94861 0.00000 0.00001 0.00002 0.00003 0.94864 D12 3.11959 0.00000 0.00002 -0.00003 -0.00002 3.11957 D13 -1.07224 0.00000 0.00002 0.00001 0.00003 -1.07221 D14 3.10040 0.00000 0.00000 0.00001 0.00001 3.10041 D15 -1.01180 0.00000 0.00000 -0.00005 -0.00004 -1.01184 D16 1.07956 0.00000 0.00001 0.00000 0.00000 1.07956 D17 -1.07584 0.00000 0.00000 0.00003 0.00004 -1.07580 D18 1.09514 0.00000 0.00001 -0.00002 -0.00001 1.09513 D19 -3.09669 0.00000 0.00001 0.00002 0.00004 -3.09665 D20 -0.95367 0.00000 0.00000 -0.00002 -0.00002 -0.95369 D21 -3.08066 0.00000 0.00002 -0.00003 -0.00001 -3.08067 D22 1.16557 0.00000 0.00001 -0.00001 0.00000 1.16557 D23 1.07252 0.00000 -0.00001 -0.00001 -0.00002 1.07250 D24 -1.05447 0.00000 0.00000 -0.00001 -0.00001 -1.05448 D25 -3.09143 0.00000 0.00000 0.00000 0.00000 -3.09143 D26 -3.12441 0.00000 0.00000 0.00005 0.00005 -3.12436 D27 1.03178 0.00000 0.00001 0.00005 0.00006 1.03184 D28 -1.00517 0.00000 0.00001 0.00006 0.00007 -1.00510 D29 0.99806 0.00000 0.00001 0.00000 0.00002 0.99808 D30 -2.14587 0.00000 0.00000 0.00009 0.00009 -2.14578 D31 3.11804 0.00000 0.00000 0.00005 0.00005 3.11809 D32 -0.02589 0.00000 -0.00001 0.00013 0.00012 -0.02577 D33 -1.00649 0.00000 0.00001 -0.00002 -0.00001 -1.00650 D34 2.13276 0.00000 -0.00001 0.00007 0.00006 2.13283 D35 -3.11962 0.00000 -0.00003 0.00008 0.00005 -3.11957 D36 -0.94864 0.00000 -0.00002 0.00002 0.00000 -0.94864 D37 1.07221 0.00000 -0.00003 0.00004 0.00001 1.07221 D38 1.01178 0.00000 -0.00001 0.00008 0.00007 1.01185 D39 -3.10042 0.00000 -0.00001 0.00002 0.00002 -3.10041 D40 -1.07958 0.00000 -0.00002 0.00004 0.00002 -1.07955 D41 -1.09516 0.00000 -0.00002 0.00006 0.00004 -1.09512 D42 1.07582 0.00000 -0.00001 0.00001 -0.00001 1.07581 D43 3.09666 0.00000 -0.00002 0.00003 0.00000 3.09666 D44 3.08063 0.00000 -0.00002 0.00004 0.00002 3.08065 D45 -1.16560 0.00000 -0.00001 0.00002 0.00001 -1.16559 D46 0.95365 0.00000 -0.00001 0.00004 0.00003 0.95367 D47 1.05444 0.00000 0.00000 0.00003 0.00003 1.05446 D48 3.09140 0.00000 0.00000 0.00001 0.00001 3.09141 D49 -1.07254 0.00000 0.00001 0.00002 0.00003 -1.07251 D50 -1.03182 0.00000 -0.00001 -0.00003 -0.00004 -1.03186 D51 1.00514 0.00000 -0.00001 -0.00004 -0.00005 1.00508 D52 3.12438 0.00000 0.00000 -0.00003 -0.00003 3.12435 D53 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D54 -2.13298 -0.00001 -0.00001 -0.00015 -0.00016 -2.13314 D55 2.10757 0.00000 -0.00002 0.00002 0.00000 2.10757 D56 2.13303 0.00001 0.00003 0.00008 0.00011 2.13314 D57 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D58 -2.04260 0.00001 0.00000 0.00013 0.00014 -2.04246 D59 -2.10754 0.00000 0.00003 -0.00008 -0.00005 -2.10759 D60 2.04265 -0.00001 0.00001 -0.00020 -0.00019 2.04246 D61 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D62 -2.09010 0.00000 0.00010 -0.00002 0.00009 -2.09001 D63 1.04711 0.00001 0.00019 -0.00006 0.00014 1.04724 D64 2.08838 -0.00001 0.00009 -0.00019 -0.00010 2.08828 D65 -1.05760 -0.00001 0.00018 -0.00023 -0.00005 -1.05765 D66 -0.01387 0.00000 0.00009 0.00001 0.00010 -0.01377 D67 3.12334 0.00001 0.00018 -0.00003 0.00015 3.12349 D68 2.09007 0.00000 -0.00012 0.00007 -0.00004 2.09003 D69 -1.04711 -0.00001 -0.00020 -0.00002 -0.00022 -1.04733 D70 0.01384 0.00000 -0.00011 0.00005 -0.00006 0.01379 D71 -3.12334 -0.00001 -0.00020 -0.00004 -0.00023 -3.12357 D72 -2.08842 0.00001 -0.00010 0.00025 0.00015 -2.08827 D73 1.05759 0.00001 -0.00019 0.00016 -0.00003 1.05756 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.11165 0.00000 -0.00001 -0.00005 -0.00006 2.11160 D76 -2.09981 0.00000 -0.00001 -0.00001 -0.00001 -2.09982 D77 -2.11160 0.00000 0.00001 0.00001 0.00002 -2.11157 D78 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D79 2.07176 0.00000 0.00000 0.00002 0.00002 2.07178 D80 2.09987 0.00000 0.00001 -0.00004 -0.00002 2.09985 D81 -2.07168 0.00000 0.00000 -0.00007 -0.00007 -2.07175 D82 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00002 D83 -0.02382 0.00000 0.00017 -0.00005 0.00013 -0.02370 D84 3.11372 0.00001 0.00026 0.00003 0.00029 3.11401 D85 0.02384 0.00000 -0.00017 0.00002 -0.00015 0.02369 D86 -3.11374 -0.00001 -0.00025 0.00006 -0.00019 -3.11393 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.814164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,9) 1.5596 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5554 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5129 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5596 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5554 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5393 -DE/DX = 0.0 ! ! R14 R(7,20) 1.521 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R16 R(9,19) 1.521 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0967 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5568 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0967 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0942 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3901 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3901 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5068 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4047 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0884 -DE/DX = 0.0 ! ! A4 A(1,2,9) 108.2653 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6591 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.1171 -DE/DX = 0.0 ! ! A7 A(9,2,12) 109.6755 -DE/DX = 0.0 ! ! A8 A(9,2,16) 106.3713 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.506 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.2651 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6588 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.1173 -DE/DX = 0.0 ! ! A13 A(7,3,11) 109.6755 -DE/DX = 0.0 ! ! A14 A(7,3,13) 106.3713 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.5063 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5066 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0885 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4047 -DE/DX = 0.0 ! ! A19 A(3,7,8) 109.2637 -DE/DX = 0.0 ! ! A20 A(3,7,9) 109.7708 -DE/DX = 0.0 ! ! A21 A(3,7,20) 112.4398 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.9636 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.9409 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.4333 -DE/DX = 0.0 ! ! A25 A(2,9,7) 109.7705 -DE/DX = 0.0 ! ! A26 A(2,9,10) 109.2631 -DE/DX = 0.0 ! ! A27 A(2,9,19) 112.4396 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.9641 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.4336 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.9414 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5052 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0214 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4837 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9604 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9645 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8525 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4837 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5059 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0203 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9645 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8527 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9605 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.8296 -DE/DX = 0.0 ! ! A44 A(9,19,23) 128.6325 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.5374 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.8297 -DE/DX = 0.0 ! ! A47 A(7,20,22) 128.6324 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.5375 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.456 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -57.1855 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.6518 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.667 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 122.9492 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.4829 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.1983 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.8612 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.862 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,9,7) 54.3514 -DE/DX = 0.0 ! ! D12 D(1,2,9,10) 178.7394 -DE/DX = 0.0 ! ! D13 D(1,2,9,19) -61.4345 -DE/DX = 0.0 ! ! D14 D(12,2,9,7) 177.6401 -DE/DX = 0.0 ! ! D15 D(12,2,9,10) -57.9719 -DE/DX = 0.0 ! ! D16 D(12,2,9,19) 61.8541 -DE/DX = 0.0 ! ! D17 D(16,2,9,7) -61.6411 -DE/DX = 0.0 ! ! D18 D(16,2,9,10) 62.7469 -DE/DX = 0.0 ! ! D19 D(16,2,9,19) -177.4271 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6413 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.509 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.782 -DE/DX = 0.0 ! ! D23 D(9,2,16,13) 61.4509 -DE/DX = 0.0 ! ! D24 D(9,2,16,17) -60.4167 -DE/DX = 0.0 ! ! D25 D(9,2,16,18) -177.1257 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.0155 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1169 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.5921 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1848 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -122.9491 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 178.6507 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.4832 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.1984 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) -178.7411 -DE/DX = 0.0 ! ! D36 D(4,3,7,9) -54.353 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 61.4329 -DE/DX = 0.0 ! ! D38 D(11,3,7,8) 57.9708 -DE/DX = 0.0 ! ! D39 D(11,3,7,9) -177.6411 -DE/DX = 0.0 ! ! D40 D(11,3,7,20) -61.8552 -DE/DX = 0.0 ! ! D41 D(13,3,7,8) -62.7483 -DE/DX = 0.0 ! ! D42 D(13,3,7,9) 61.6397 -DE/DX = 0.0 ! ! D43 D(13,3,7,20) 177.4256 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.507 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7839 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6399 -DE/DX = 0.0 ! ! D47 D(7,3,13,14) 60.4148 -DE/DX = 0.0 ! ! D48 D(7,3,13,15) 177.1239 -DE/DX = 0.0 ! ! D49 D(7,3,13,16) -61.4523 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.119 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.5901 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.0139 -DE/DX = 0.0 ! ! D53 D(3,7,9,2) 0.0012 -DE/DX = 0.0 ! ! D54 D(3,7,9,10) -122.2108 -DE/DX = 0.0 ! ! D55 D(3,7,9,19) 120.755 -DE/DX = 0.0 ! ! D56 D(8,7,9,2) 122.2138 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0019 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -117.0323 -DE/DX = 0.0 ! ! D59 D(20,7,9,2) -120.7529 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 117.0351 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0009 -DE/DX = 0.0 ! ! D62 D(3,7,20,21) -119.754 -DE/DX = 0.0 ! ! D63 D(3,7,20,22) 59.9949 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 119.6552 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) -60.5959 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) -0.7947 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) 178.9542 -DE/DX = 0.0 ! ! D68 D(2,9,19,21) 119.7521 -DE/DX = 0.0 ! ! D69 D(2,9,19,23) -59.9949 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) 0.7931 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) -178.9539 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -119.6577 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) 60.5953 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0011 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.9888 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.3102 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.9856 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0021 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.703 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.3137 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.6986 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0023 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -1.365 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.4031 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) 1.3657 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -178.4042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063914 0.669078 1.450672 2 6 0 -1.145396 1.297227 0.076719 3 6 0 -1.145617 -1.297168 0.075625 4 6 0 -1.064038 -0.670192 1.450109 5 1 0 -1.012751 1.277493 2.349057 6 1 0 -1.012987 -1.279374 2.347980 7 6 0 0.050869 -0.769371 -0.774177 8 1 0 -0.005128 -1.196498 -1.781816 9 6 0 0.050994 0.769942 -0.773545 10 1 0 -0.004968 1.197914 -1.780827 11 1 0 -1.119936 -2.389032 0.108816 12 1 0 -1.119532 2.389060 0.110825 13 6 0 -2.437971 -0.777972 -0.616902 14 1 0 -2.487934 -1.169931 -1.640001 15 1 0 -3.309901 -1.167630 -0.082871 16 6 0 -2.437847 0.778836 -0.616231 17 1 0 -2.487785 1.171687 -1.638988 18 1 0 -3.309692 1.168175 -0.081828 19 6 0 1.398173 1.148700 -0.177740 20 6 0 1.397982 -1.148830 -0.178660 21 8 0 2.121159 -0.000245 0.121711 22 8 0 1.839986 -2.241137 0.035042 23 8 0 1.840352 2.240761 0.036855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512929 0.000000 3 C 2.400740 2.594395 0.000000 4 C 1.339271 2.400741 1.512930 0.000000 5 H 1.086224 2.276291 3.437298 2.145744 0.000000 6 H 2.145745 3.437300 2.276292 1.086223 2.556866 7 C 2.874340 2.534937 1.559587 2.490041 3.882722 8 H 3.879482 3.312557 2.181957 3.441457 4.919355 9 C 2.490047 1.559592 2.534937 2.874355 3.337634 10 H 3.441455 2.181952 3.312540 3.879484 4.251811 11 H 3.340023 3.686487 1.092671 2.180963 4.298089 12 H 2.180967 1.092671 3.686488 3.340027 2.501333 13 C 2.873473 2.541321 1.555423 2.484320 3.879832 14 H 3.868080 3.291870 2.182058 3.438895 4.906998 15 H 3.281723 3.284215 2.173943 2.764303 4.143645 16 C 2.484316 1.555423 2.541322 2.873463 3.327535 17 H 3.438898 2.182068 3.291893 3.868086 4.253401 18 H 2.764267 2.173930 3.284194 3.281674 3.346205 19 C 2.990591 2.560576 3.537984 3.467095 3.494831 20 C 3.467051 3.537963 2.560578 2.990573 4.253002 21 O 3.515512 3.515087 3.515104 3.515530 4.051553 22 O 4.348102 4.629715 3.131541 3.592163 5.086603 23 O 3.592190 3.131538 4.629736 4.348151 3.796625 6 7 8 9 10 6 H 0.000000 7 C 3.337628 0.000000 8 H 4.251808 1.095861 0.000000 9 C 3.882740 1.539313 2.210576 0.000000 10 H 4.919360 2.210581 2.394412 1.095859 0.000000 11 H 2.501327 2.184895 2.497884 3.482636 4.204769 12 H 4.298095 3.482636 4.204785 2.184899 2.497885 13 C 3.327539 2.493820 2.729636 2.935221 3.343404 14 H 4.253404 2.712125 2.486994 3.310590 3.433895 15 H 3.346242 3.454170 3.716016 3.940409 4.404706 16 C 3.879820 2.935235 3.343450 2.493824 2.729618 17 H 4.907000 3.310645 3.433990 2.712155 2.487003 18 H 4.143588 3.940407 4.404746 3.454168 3.716004 19 C 4.253057 2.418669 3.168954 1.520964 2.130989 20 C 3.494814 1.520967 2.130986 2.418667 3.168976 21 O 4.051582 2.383332 3.094436 2.383329 3.094454 22 O 3.796594 2.453949 2.792255 3.594565 4.304451 23 O 5.086667 3.594568 4.304430 2.453948 2.792257 11 12 13 14 15 11 H 0.000000 12 H 4.778092 0.000000 13 C 2.204405 3.506844 0.000000 14 H 2.532980 4.195751 1.096750 0.000000 15 H 2.514858 4.181539 1.094205 1.760764 0.000000 16 C 3.506846 2.204401 1.556808 2.201887 2.198563 17 H 4.195778 2.532974 2.201888 2.341618 2.927418 18 H 4.181519 2.514851 2.198565 2.927444 2.335805 19 C 4.351843 2.821454 4.315198 4.755637 5.247889 20 C 2.821464 4.351821 3.878676 4.151663 4.708895 21 O 4.026310 4.026286 4.683597 5.071048 5.558872 22 O 2.964533 5.495745 4.568020 4.762787 5.261906 23 O 5.495769 2.964520 5.276760 5.760097 6.177100 16 17 18 19 20 16 C 0.000000 17 H 1.096749 0.000000 18 H 1.094205 1.760765 0.000000 19 C 3.878676 4.151679 4.708882 0.000000 20 C 4.315200 4.755685 5.247865 2.297530 0.000000 21 O 4.683595 5.071080 5.558847 1.390128 1.390128 22 O 5.276765 5.760151 6.177075 3.425123 1.197568 23 O 4.568012 4.762786 5.261889 1.197569 3.425123 21 22 23 21 O 0.000000 22 O 2.260125 0.000000 23 O 2.260125 4.481898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967115 -0.669612 1.470462 2 6 0 1.061253 -1.297198 0.097061 3 6 0 1.061276 1.297197 0.097017 4 6 0 0.967136 0.669659 1.470441 5 1 0 0.907758 -1.278394 2.368094 6 1 0 0.907798 1.278473 2.368052 7 6 0 -0.127319 0.769652 -0.763943 8 1 0 -0.062110 1.197192 -1.770854 9 6 0 -0.127325 -0.769660 -0.763934 10 1 0 -0.062087 -1.197220 -1.770833 11 1 0 1.035204 2.389046 0.130412 12 1 0 1.035165 -2.389047 0.130487 13 6 0 2.359973 0.778380 -0.583830 14 1 0 2.419292 1.170757 -1.606269 15 1 0 3.226934 1.167889 -0.041661 16 6 0 2.359968 -0.778428 -0.583788 17 1 0 2.419321 -1.170861 -1.606203 18 1 0 3.226903 -1.167916 -0.041564 19 6 0 -1.479885 -1.148763 -0.180671 20 6 0 -1.479870 1.148767 -0.180661 21 8 0 -2.205682 0.000006 0.112596 22 8 0 -1.923905 2.240954 0.029416 23 8 0 -1.923927 -2.240945 0.029416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841262 0.8931303 0.6622317 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21864 -19.15853 -19.15853 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21957 -10.21954 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20024 -10.19940 -1.13694 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78217 -0.76074 Alpha occ. eigenvalues -- -0.68879 -0.63586 -0.63417 -0.61011 -0.57177 Alpha occ. eigenvalues -- -0.54236 -0.51461 -0.50370 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43653 -0.43349 -0.42070 Alpha occ. eigenvalues -- -0.41073 -0.40694 -0.39653 -0.37625 -0.37395 Alpha occ. eigenvalues -- -0.34236 -0.33600 -0.32730 -0.31771 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26687 Alpha virt. eigenvalues -- -0.02560 -0.00590 -0.00215 0.06354 0.09582 Alpha virt. eigenvalues -- 0.10798 0.12214 0.12782 0.14502 0.14985 Alpha virt. eigenvalues -- 0.15139 0.16194 0.16719 0.17643 0.18464 Alpha virt. eigenvalues -- 0.19497 0.20693 0.21199 0.22588 0.24757 Alpha virt. eigenvalues -- 0.26472 0.26920 0.31840 0.32123 0.34137 Alpha virt. eigenvalues -- 0.37678 0.40318 0.40976 0.43945 0.47276 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54386 0.54929 0.55522 Alpha virt. eigenvalues -- 0.57420 0.59235 0.59726 0.60798 0.61592 Alpha virt. eigenvalues -- 0.61901 0.65360 0.65417 0.65686 0.67675 Alpha virt. eigenvalues -- 0.68375 0.71094 0.72636 0.72685 0.77112 Alpha virt. eigenvalues -- 0.78408 0.79635 0.81194 0.81531 0.83185 Alpha virt. eigenvalues -- 0.83271 0.83637 0.84134 0.85960 0.86016 Alpha virt. eigenvalues -- 0.86833 0.87099 0.90224 0.92206 0.93313 Alpha virt. eigenvalues -- 0.93733 0.95990 0.96661 0.98316 0.99697 Alpha virt. eigenvalues -- 1.00714 1.03834 1.05289 1.08856 1.09465 Alpha virt. eigenvalues -- 1.15514 1.18946 1.19133 1.22718 1.24558 Alpha virt. eigenvalues -- 1.26238 1.33444 1.33856 1.39560 1.40168 Alpha virt. eigenvalues -- 1.42819 1.50634 1.53340 1.54955 1.60566 Alpha virt. eigenvalues -- 1.63218 1.64021 1.67557 1.68947 1.70050 Alpha virt. eigenvalues -- 1.71025 1.71605 1.72593 1.74024 1.74532 Alpha virt. eigenvalues -- 1.76086 1.78009 1.79771 1.80189 1.82493 Alpha virt. eigenvalues -- 1.84843 1.86176 1.87317 1.90038 1.90878 Alpha virt. eigenvalues -- 1.93901 1.96297 1.98093 1.98462 1.98984 Alpha virt. eigenvalues -- 2.01819 2.02801 2.05563 2.08294 2.10850 Alpha virt. eigenvalues -- 2.12839 2.15293 2.22654 2.24258 2.24372 Alpha virt. eigenvalues -- 2.27135 2.27285 2.35815 2.37467 2.40721 Alpha virt. eigenvalues -- 2.42222 2.43187 2.43848 2.46559 2.49492 Alpha virt. eigenvalues -- 2.52525 2.55822 2.61069 2.61471 2.63911 Alpha virt. eigenvalues -- 2.64664 2.68874 2.70878 2.71002 2.73569 Alpha virt. eigenvalues -- 2.74904 2.81122 2.81363 2.85072 2.87277 Alpha virt. eigenvalues -- 2.93685 2.98163 3.00553 3.14366 3.22837 Alpha virt. eigenvalues -- 4.01589 4.08060 4.13591 4.20163 4.28858 Alpha virt. eigenvalues -- 4.37314 4.43849 4.43929 4.54881 4.59483 Alpha virt. eigenvalues -- 4.60471 4.88948 4.94496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953895 0.386745 -0.049128 0.660276 0.370515 -0.044423 2 C 0.386745 4.928647 -0.002075 -0.049128 -0.043112 0.005372 3 C -0.049128 -0.002075 4.928644 0.386746 0.005372 -0.043112 4 C 0.660276 -0.049128 0.386746 4.953894 -0.044424 0.370515 5 H 0.370515 -0.043112 0.005372 -0.044424 0.568236 -0.006347 6 H -0.044423 0.005372 -0.043112 0.370515 -0.006347 0.568235 7 C -0.031773 -0.035848 0.343011 -0.035864 -0.000146 0.003276 8 H 0.000955 0.001756 -0.024793 0.004606 0.000018 -0.000161 9 C -0.035864 0.343009 -0.035848 -0.031774 0.003276 -0.000146 10 H 0.004606 -0.024794 0.001755 0.000955 -0.000161 0.000018 11 H 0.006277 -0.000123 0.372720 -0.034671 -0.000120 -0.005466 12 H -0.034671 0.372720 -0.000123 0.006277 -0.005466 -0.000120 13 C -0.029240 -0.037326 0.370123 -0.037961 -0.000127 0.003147 14 H 0.000901 0.001056 -0.034423 0.004974 0.000017 -0.000160 15 H 0.001976 0.001291 -0.030734 -0.003730 -0.000011 0.000454 16 C -0.037961 0.370124 -0.037325 -0.029239 0.003147 -0.000127 17 H 0.004974 -0.034422 0.001057 0.000901 -0.000160 0.000017 18 H -0.003730 -0.030736 0.001290 0.001977 0.000454 -0.000011 19 C -0.000095 -0.026490 0.000980 0.001970 0.000829 -0.000019 20 C 0.001970 0.000980 -0.026491 -0.000094 -0.000019 0.000829 21 O -0.000173 0.000158 0.000158 -0.000174 -0.000021 -0.000021 22 O -0.000037 -0.000019 0.000951 -0.000994 0.000000 -0.000106 23 O -0.000994 0.000951 -0.000019 -0.000037 -0.000106 0.000000 7 8 9 10 11 12 1 C -0.031773 0.000955 -0.035864 0.004606 0.006277 -0.034671 2 C -0.035848 0.001756 0.343009 -0.024794 -0.000123 0.372720 3 C 0.343011 -0.024793 -0.035848 0.001755 0.372720 -0.000123 4 C -0.035864 0.004606 -0.031774 0.000955 -0.034671 0.006277 5 H -0.000146 0.000018 0.003276 -0.000161 -0.000120 -0.005466 6 H 0.003276 -0.000161 -0.000146 0.000018 -0.005466 -0.000120 7 C 5.434715 0.346894 0.243361 -0.027220 -0.042520 0.005752 8 H 0.346894 0.549558 -0.027221 -0.005466 -0.002318 -0.000150 9 C 0.243361 -0.027221 5.434717 0.346894 0.005752 -0.042520 10 H -0.027220 -0.005466 0.346894 0.549559 -0.000150 -0.002317 11 H -0.042520 -0.002318 0.005752 -0.000150 0.579108 -0.000001 12 H 0.005752 -0.000150 -0.042520 -0.002317 -0.000001 0.579107 13 C -0.041350 -0.005648 -0.023835 0.000270 -0.034551 0.004967 14 H -0.005684 0.004898 0.001311 -0.000438 -0.001827 -0.000141 15 H 0.004846 0.000042 0.000344 0.000011 -0.002219 -0.000124 16 C -0.023835 0.000270 -0.041350 -0.005648 0.004967 -0.034551 17 H 0.001310 -0.000438 -0.005684 0.004898 -0.000141 -0.001827 18 H 0.000344 0.000011 0.004846 0.000042 -0.000124 -0.002219 19 C -0.041763 0.003358 0.293294 -0.026181 -0.000063 -0.002827 20 C 0.293294 -0.026182 -0.041764 0.003358 -0.002827 -0.000063 21 O -0.092905 0.001670 -0.092904 0.001670 0.000126 0.000126 22 O -0.076034 -0.000818 0.003295 -0.000043 0.004520 0.000001 23 O 0.003295 -0.000043 -0.076034 -0.000818 0.000001 0.004521 13 14 15 16 17 18 1 C -0.029240 0.000901 0.001976 -0.037961 0.004974 -0.003730 2 C -0.037326 0.001056 0.001291 0.370124 -0.034422 -0.030736 3 C 0.370123 -0.034423 -0.030734 -0.037325 0.001057 0.001290 4 C -0.037961 0.004974 -0.003730 -0.029239 0.000901 0.001977 5 H -0.000127 0.000017 -0.000011 0.003147 -0.000160 0.000454 6 H 0.003147 -0.000160 0.000454 -0.000127 0.000017 -0.000011 7 C -0.041350 -0.005684 0.004846 -0.023835 0.001310 0.000344 8 H -0.005648 0.004898 0.000042 0.000270 -0.000438 0.000011 9 C -0.023835 0.001311 0.000344 -0.041350 -0.005684 0.004846 10 H 0.000270 -0.000438 0.000011 -0.005648 0.004898 0.000042 11 H -0.034551 -0.001827 -0.002219 0.004967 -0.000141 -0.000124 12 H 0.004967 -0.000141 -0.000124 -0.034551 -0.001827 -0.002219 13 C 5.075296 0.362648 0.371596 0.351042 -0.032370 -0.029845 14 H 0.362648 0.597738 -0.035074 -0.032370 -0.008284 0.004098 15 H 0.371596 -0.035074 0.572868 -0.029846 0.004098 -0.009701 16 C 0.351042 -0.032370 -0.029846 5.075296 0.362648 0.371595 17 H -0.032370 -0.008284 0.004098 0.362648 0.597735 -0.035074 18 H -0.029845 0.004098 -0.009701 0.371595 -0.035074 0.572869 19 C -0.000037 -0.000015 0.000009 0.004051 0.000097 -0.000107 20 C 0.004051 0.000097 -0.000107 -0.000037 -0.000015 0.000009 21 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 22 O 0.000058 0.000000 0.000000 -0.000004 0.000000 0.000000 23 O -0.000004 0.000000 0.000000 0.000058 0.000000 0.000000 19 20 21 22 23 1 C -0.000095 0.001970 -0.000173 -0.000037 -0.000994 2 C -0.026490 0.000980 0.000158 -0.000019 0.000951 3 C 0.000980 -0.026491 0.000158 0.000951 -0.000019 4 C 0.001970 -0.000094 -0.000174 -0.000994 -0.000037 5 H 0.000829 -0.000019 -0.000021 0.000000 -0.000106 6 H -0.000019 0.000829 -0.000021 -0.000106 0.000000 7 C -0.041763 0.293294 -0.092905 -0.076034 0.003295 8 H 0.003358 -0.026182 0.001670 -0.000818 -0.000043 9 C 0.293294 -0.041764 -0.092904 0.003295 -0.076034 10 H -0.026181 0.003358 0.001670 -0.000043 -0.000818 11 H -0.000063 -0.002827 0.000126 0.004520 0.000001 12 H -0.002827 -0.000063 0.000126 0.000001 0.004521 13 C -0.000037 0.004051 -0.000095 0.000058 -0.000004 14 H -0.000015 0.000097 0.000001 0.000000 0.000000 15 H 0.000009 -0.000107 0.000001 0.000000 0.000000 16 C 0.004051 -0.000037 -0.000095 -0.000004 0.000058 17 H 0.000097 -0.000015 0.000001 0.000000 0.000000 18 H -0.000107 0.000009 0.000001 0.000000 0.000000 19 C 4.354567 -0.018452 0.218494 -0.000099 0.607699 20 C -0.018452 4.354569 0.218494 0.607698 -0.000099 21 O 0.218494 0.218494 8.318652 -0.065085 -0.065085 22 O -0.000099 0.607698 -0.065085 7.962249 -0.000029 23 O 0.607699 -0.000099 -0.065085 -0.000029 7.962249 Mulliken charges: 1 1 C -0.125000 2 C -0.128736 3 C -0.128735 4 C -0.125000 5 H 0.148356 6 H 0.148356 7 C -0.225153 8 H 0.179200 9 C -0.225153 10 H 0.179200 11 H 0.153650 12 H 0.153651 13 C -0.270809 14 H 0.140678 15 H 0.154010 16 C -0.270810 17 H 0.140679 18 H 0.154010 19 C 0.630802 20 C 0.630803 21 O -0.442992 22 O -0.435504 23 O -0.435504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023355 2 C 0.024915 3 C 0.024916 4 C 0.023356 7 C -0.045953 9 C -0.045953 13 C 0.023880 16 C 0.023879 19 C 0.630802 20 C 0.630803 21 O -0.442992 22 O -0.435504 23 O -0.435504 Electronic spatial extent (au): = 1859.8361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8100 Y= 0.0000 Z= -1.4367 Tot= 5.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8089 YY= -82.7028 ZZ= -68.7948 XY= 0.0000 XZ= 2.1841 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7067 YY= -4.6006 ZZ= 9.3073 XY= 0.0000 XZ= 2.1841 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9185 YYY= -0.0001 ZZZ= 0.6261 XYY= 23.7308 XXY= 0.0003 XXZ= -5.4770 XZZ= -7.8041 YZZ= 0.0000 YYZ= 0.5102 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.7767 YYYY= -841.5839 ZZZZ= -330.8885 XXXY= -0.0003 XXXZ= 8.4105 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.3012 ZZZY= 0.0000 XXYY= -381.7413 XXZZ= -262.3487 YYZZ= -174.9669 XXYZ= 0.0001 YYXZ= 5.8026 ZZXY= -0.0001 N-N= 8.301627667216D+02 E-N=-3.087622423563D+03 KE= 6.072025582656D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\20-Mar- 2014\0\\# opt b3lyp/6-31g(d) geom=connectivity\\endo_final_opt\\0,1\C, -1.0639144604,0.669078105,1.4506716652\C,-1.1453957204,1.2972273089,0. 0767193459\C,-1.1456167499,-1.2971677279,0.0756252091\C,-1.0640382155, -0.6701924946,1.4501085704\H,-1.0127512009,1.2774925616,2.3490567809\H ,-1.0129865503,-1.2793735568,2.3479802339\C,0.0508693922,-0.7693710224 ,-0.7741772841\H,-0.0051282978,-1.1964983827,-1.7818164926\C,0.0509937 226,0.7699416571,-0.7735449494\H,-0.0049678154,1.1979135478,-1.7808265 783\H,-1.119936484,-2.3890323462,0.1088160025\H,-1.1195324034,2.389059 6933,0.1108251434\C,-2.4379714297,-0.7779715567,-0.6169024828\H,-2.487 9338449,-1.1699306741,-1.6400014018\H,-3.3099009535,-1.1676295781,-0.0 828707157\C,-2.4378473959,0.7788358238,-0.6162306291\H,-2.4877847005,1 .1716870201,-1.6389881765\H,-3.309692364,1.168175118,-0.0818277889\C,1 .3981728741,1.1487000031,-0.1777400717\C,1.3979819995,-1.1488298824,-0 .178660229\O,2.1211591716,-0.000245133,0.1217107843\O,1.8399858744,-2. 2411367058,0.0350418621\O,1.840351552,2.2407612219,0.0368552021\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-612.7582902\RMSD=3.441e-09\RMSF=1.49 3e-05\Dipole=-1.887145,0.000388,-0.5825893\Quadrupole=-3.4686389,-3.42 04634,6.8891024,0.0006855,-1.7191527,-0.0040447\PG=C01 [X(C10H10O3)]\\ @ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 14 minutes 14.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 12:44:27 2014.