Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124408/Gau-12317.inp" -scrdir="/scratch/webmo-13362/124408/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12318. 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: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ------------------------------ 11. o,o-dinitromethyl benzoate ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 N 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 O 10 B11 9 A10 4 D9 0 H 8 B12 9 A11 4 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 7 A13 8 D12 0 N 5 B15 6 A14 7 D13 0 O 16 B16 5 A15 6 D14 0 O 16 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.42591 B2 1.31293 B3 1.52343 B4 1.40612 B5 1.39812 B6 1.3998 B7 1.40158 B8 1.40683 B9 1.48028 B10 1.20402 B11 1.20498 B12 1.07334 B13 1.07328 B14 1.07273 B15 1.4797 B16 1.20533 B17 1.20597 B18 1.19857 B19 1.07585 B20 1.07971 B21 1.07915 A1 113.22345 A2 108.95355 A3 123.42465 A4 123.54788 A5 118.9817 A6 119.72237 A7 115.12891 A8 120.62996 A9 116.61498 A10 114.79785 A11 118.70654 A12 120.15991 A13 122.0996 A14 117.10311 A15 117.5585 A16 117.11204 A17 123.35601 A18 105.07449 A19 110.17638 A20 110.36895 D1 177.35663 D2 -60.65042 D3 -178.25141 D4 1.48737 D5 -0.91972 D6 -0.09656 D7 173.62403 D8 -52.37668 D9 150.40905 D10 -179.50273 D11 179.08817 D12 -178.78018 D13 -173.40487 D14 142.0653 D15 -31.70107 D16 118.886 D17 178.55841 D18 -61.99265 D19 58.75098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 estimate D2E/DX2 ! ! R2 R(1,20) 1.0758 estimate D2E/DX2 ! ! R3 R(1,21) 1.0797 estimate D2E/DX2 ! ! R4 R(1,22) 1.0792 estimate D2E/DX2 ! ! R5 R(2,3) 1.3129 estimate D2E/DX2 ! ! R6 R(3,4) 1.5234 estimate D2E/DX2 ! ! R7 R(3,19) 1.1986 estimate D2E/DX2 ! ! R8 R(4,5) 1.4061 estimate D2E/DX2 ! ! R9 R(4,9) 1.4068 estimate D2E/DX2 ! ! R10 R(5,6) 1.3981 estimate D2E/DX2 ! ! R11 R(5,16) 1.4797 estimate D2E/DX2 ! ! R12 R(6,7) 1.3998 estimate D2E/DX2 ! ! R13 R(6,15) 1.0727 estimate D2E/DX2 ! ! R14 R(7,8) 1.4016 estimate D2E/DX2 ! ! R15 R(7,14) 1.0733 estimate D2E/DX2 ! ! R16 R(8,9) 1.3956 estimate D2E/DX2 ! ! R17 R(8,13) 1.0733 estimate D2E/DX2 ! ! R18 R(9,10) 1.4803 estimate D2E/DX2 ! ! R19 R(10,11) 1.204 estimate D2E/DX2 ! ! R20 R(10,12) 1.205 estimate D2E/DX2 ! ! R21 R(16,17) 1.2053 estimate D2E/DX2 ! ! R22 R(16,18) 1.206 estimate D2E/DX2 ! ! A1 A(2,1,20) 105.0745 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.1764 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.3689 estimate D2E/DX2 ! ! A4 A(20,1,21) 110.8483 estimate D2E/DX2 ! ! A5 A(20,1,22) 111.0662 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.255 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2234 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.9536 estimate D2E/DX2 ! ! A9 A(2,3,19) 127.6886 estimate D2E/DX2 ! ! A10 A(4,3,19) 123.356 estimate D2E/DX2 ! ! A11 A(3,4,5) 123.4247 estimate D2E/DX2 ! ! A12 A(3,4,9) 121.4201 estimate D2E/DX2 ! ! A13 A(5,4,9) 115.1289 estimate D2E/DX2 ! ! A14 A(4,5,6) 123.5479 estimate D2E/DX2 ! ! A15 A(4,5,16) 119.1555 estimate D2E/DX2 ! ! A16 A(6,5,16) 117.1031 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.9817 estimate D2E/DX2 ! ! A18 A(5,6,15) 118.8849 estimate D2E/DX2 ! ! A19 A(7,6,15) 122.0996 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.7224 estimate D2E/DX2 ! ! A21 A(6,7,14) 120.1599 estimate D2E/DX2 ! ! A22 A(8,7,14) 120.1177 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.2839 estimate D2E/DX2 ! ! A24 A(7,8,13) 121.9781 estimate D2E/DX2 ! ! A25 A(9,8,13) 118.7065 estimate D2E/DX2 ! ! A26 A(4,9,8) 123.2854 estimate D2E/DX2 ! ! A27 A(4,9,10) 120.63 estimate D2E/DX2 ! ! A28 A(8,9,10) 115.9464 estimate D2E/DX2 ! ! A29 A(9,10,11) 116.615 estimate D2E/DX2 ! ! A30 A(9,10,12) 114.7979 estimate D2E/DX2 ! ! A31 A(11,10,12) 124.0812 estimate D2E/DX2 ! ! A32 A(5,16,17) 117.5585 estimate D2E/DX2 ! ! A33 A(5,16,18) 117.112 estimate D2E/DX2 ! ! A34 A(17,16,18) 125.0025 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 178.5584 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -61.9926 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 58.751 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 177.3566 estimate D2E/DX2 ! ! D5 D(1,2,3,19) -2.1541 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -60.6504 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 121.3072 estimate D2E/DX2 ! ! D8 D(19,3,4,5) 118.886 estimate D2E/DX2 ! ! D9 D(19,3,4,9) -59.1564 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -178.2514 estimate D2E/DX2 ! ! D11 D(3,4,5,16) -3.4582 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.0966 estimate D2E/DX2 ! ! D13 D(9,4,5,16) 174.6966 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 176.2704 estimate D2E/DX2 ! ! D15 D(3,4,9,10) -8.1806 estimate D2E/DX2 ! ! D16 D(5,4,9,8) -1.925 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 173.624 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 1.4874 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 179.4174 estimate D2E/DX2 ! ! D20 D(16,5,6,7) -173.4049 estimate D2E/DX2 ! ! D21 D(16,5,6,15) 4.5252 estimate D2E/DX2 ! ! D22 D(4,5,16,17) -33.0607 estimate D2E/DX2 ! ! D23 D(4,5,16,18) 153.1729 estimate D2E/DX2 ! ! D24 D(6,5,16,17) 142.0653 estimate D2E/DX2 ! ! D25 D(6,5,16,18) -31.7011 estimate D2E/DX2 ! ! D26 D(5,6,7,8) -0.9197 estimate D2E/DX2 ! ! D27 D(5,6,7,14) 179.0882 estimate D2E/DX2 ! ! D28 D(15,6,7,8) -178.7802 estimate D2E/DX2 ! ! D29 D(15,6,7,14) 1.2277 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.9758 estimate D2E/DX2 ! ! D31 D(6,7,8,13) -178.9082 estimate D2E/DX2 ! ! D32 D(14,7,8,9) 179.0163 estimate D2E/DX2 ! ! D33 D(14,7,8,13) 1.0839 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 2.4969 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -173.2442 estimate D2E/DX2 ! ! D36 D(13,8,9,4) -179.5027 estimate D2E/DX2 ! ! D37 D(13,8,9,10) 4.7562 estimate D2E/DX2 ! ! D38 D(4,9,10,11) -52.3767 estimate D2E/DX2 ! ! D39 D(4,9,10,12) 150.4091 estimate D2E/DX2 ! ! D40 D(8,9,10,11) 123.486 estimate D2E/DX2 ! ! D41 D(8,9,10,12) -33.7283 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 107 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.425909 3 6 0 1.206545 0.000000 1.943620 4 6 0 1.093723 0.066450 3.461415 5 6 0 0.481434 1.130692 4.146731 6 6 0 0.407582 1.211503 5.540553 7 6 0 0.996144 0.201546 6.310627 8 6 0 1.628472 -0.876614 5.676475 9 6 0 1.642773 -0.935551 4.282214 10 7 0 2.190999 -2.177477 3.692057 11 8 0 1.470463 -2.780796 2.939399 12 8 0 3.086541 -2.682989 4.320107 13 1 0 2.076217 -1.679146 6.231031 14 1 0 0.963430 0.252172 7.382216 15 1 0 -0.069296 2.063087 5.985694 16 7 0 -0.020278 2.290365 3.376694 17 8 0 0.585678 2.604367 2.383193 18 8 0 -0.933465 2.915112 3.856433 19 8 0 2.253680 -0.035650 1.361549 20 1 0 -1.038497 -0.026135 -0.279800 21 1 0 0.475905 0.894770 -0.372406 22 1 0 0.524816 -0.864903 -0.375615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425909 0.000000 3 C 2.287665 1.312927 0.000000 4 C 3.630708 2.311694 1.523432 0.000000 5 C 4.324999 2.985484 2.580300 1.406118 0.000000 6 C 5.686088 4.308614 3.878661 2.470780 1.398115 7 C 6.391943 4.989327 4.376715 2.854082 2.410536 8 C 5.970155 4.635481 3.857549 2.466135 2.772200 9 C 4.680952 3.425264 2.556280 1.406831 2.374115 10 N 4.813852 3.831098 2.961011 2.508470 3.751443 11 O 4.305247 3.490808 2.965477 2.919117 4.211362 12 O 5.948823 5.010144 4.047284 3.502584 4.621775 13 H 6.779082 5.497217 4.685909 3.418065 3.844844 14 H 7.449087 6.038988 5.449865 3.927360 3.387105 15 H 6.331640 5.005274 4.714071 3.422157 2.134116 16 N 4.080226 3.008612 2.967249 2.488769 1.479700 17 O 3.578457 2.835867 2.713195 2.803871 2.300576 18 O 4.923547 3.908540 4.091012 3.518581 2.295728 19 O 2.633279 2.254881 1.198570 2.401117 3.501207 20 H 1.075847 1.997149 3.159825 4.307160 4.821060 21 H 1.079715 2.064228 2.588131 3.970641 4.525294 22 H 1.079155 2.066151 2.567423 3.989219 4.943267 6 7 8 9 10 6 C 0.000000 7 C 1.399797 0.000000 8 C 2.422660 1.401576 0.000000 9 C 2.778301 2.413623 1.395580 0.000000 10 N 4.252376 3.734212 2.438565 1.480276 0.000000 11 O 4.882026 4.525983 3.338033 2.288618 1.204018 12 O 4.881944 4.080744 2.688622 2.267034 1.204984 13 H 3.408365 2.170229 1.073342 2.130421 2.589961 14 H 2.149652 1.073283 2.150812 3.388541 4.585564 15 H 1.072734 2.169350 3.408794 3.850306 5.324668 16 N 2.455462 3.742223 4.247014 3.740620 4.995079 17 O 3.455534 4.622420 4.904117 4.153883 5.211163 18 O 2.745351 4.136412 4.924761 4.652515 5.976936 19 O 4.735774 5.111852 4.440349 3.116619 3.165853 20 H 6.123676 6.901111 6.581281 5.369192 5.552798 21 H 5.921830 6.739001 6.407431 5.135868 5.375882 22 H 6.271065 6.787142 6.151910 4.790635 4.587480 11 12 13 14 15 11 O 0.000000 12 O 2.127823 0.000000 13 H 3.523551 2.383293 0.000000 14 H 5.403204 4.743341 2.508687 0.000000 15 H 5.925705 5.937906 4.320616 2.509225 0.000000 16 N 5.303792 5.939411 5.319731 4.600665 2.619339 17 O 5.485635 6.161338 5.947776 5.537667 3.701350 18 O 6.250056 6.907545 5.983653 4.808389 2.450814 19 O 3.261727 4.056492 5.142414 6.164092 5.584232 20 H 4.924052 6.725620 7.404377 7.924119 6.675374 21 H 5.046482 6.452555 7.265770 7.796459 6.487499 22 H 3.943883 5.649574 6.835028 7.850107 7.027969 16 17 18 19 20 16 N 0.000000 17 O 1.205332 0.000000 18 O 1.205973 2.138877 0.000000 19 O 3.826492 3.285678 5.008927 0.000000 20 H 4.446672 4.080321 5.076455 3.678661 0.000000 21 H 4.031084 3.244703 4.893995 2.651936 1.774839 22 H 4.932815 4.432895 5.858782 2.587348 1.776699 21 22 21 H 0.000000 22 H 1.760355 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552612 3.051233 -0.600246 2 8 0 -1.064252 1.717603 -0.727337 3 6 0 -0.329397 1.336066 0.291581 4 6 0 0.083941 -0.115930 0.087364 5 6 0 -0.834859 -1.174581 -0.023233 6 6 0 -0.457721 -2.512245 -0.175375 7 6 0 0.904166 -2.835463 -0.190397 8 6 0 1.861135 -1.818179 -0.073093 9 6 0 1.438434 -0.492686 0.036612 10 7 0 2.505572 0.532549 0.000203 11 8 0 2.408364 1.382435 -0.847089 12 8 0 3.548024 0.195000 0.501541 13 1 0 2.914458 -2.023064 -0.097518 14 1 0 1.214645 -3.857878 -0.291430 15 1 0 -1.222246 -3.261690 -0.243140 16 7 0 -2.279071 -0.895436 0.137522 17 8 0 -2.596186 -0.022532 0.905833 18 8 0 -3.047808 -1.636445 -0.423121 19 8 0 -0.015708 1.981819 1.251358 20 1 0 -2.106951 3.233535 -1.504083 21 1 0 -2.192186 3.132668 0.265836 22 1 0 -0.731228 3.744306 -0.502506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7215094 0.5350699 0.3377343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1134.8637936790 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.72D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 9.08D-07 NBFU= 466 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.033564963 A.U. after 18 cycles NFock= 18 Conv=0.29D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.70136 -19.68873 -19.68818 -19.68753 -19.68440 Alpha occ. eigenvalues -- -19.64462 -15.02907 -15.02652 -10.71282 -10.65492 Alpha occ. eigenvalues -- -10.65474 -10.63415 -10.61237 -10.61210 -10.60726 Alpha occ. eigenvalues -- -10.60232 -1.40809 -1.40733 -1.27681 -1.21835 Alpha occ. eigenvalues -- -1.21609 -1.17930 -1.04531 -0.96439 -0.93601 Alpha occ. eigenvalues -- -0.87395 -0.83386 -0.82775 -0.75489 -0.71161 Alpha occ. eigenvalues -- -0.70348 -0.67911 -0.66989 -0.65354 -0.64769 Alpha occ. eigenvalues -- -0.64029 -0.63510 -0.62857 -0.60091 -0.59561 Alpha occ. eigenvalues -- -0.59306 -0.57203 -0.52768 -0.50864 -0.50656 Alpha occ. eigenvalues -- -0.49408 -0.48400 -0.46116 -0.42581 -0.42056 Alpha occ. eigenvalues -- -0.41300 -0.41230 -0.40817 -0.40287 -0.39891 Alpha occ. eigenvalues -- -0.39397 -0.36748 -0.36288 Alpha virt. eigenvalues -- -0.07989 -0.07243 -0.03128 -0.00678 0.00183 Alpha virt. eigenvalues -- 0.01414 0.02078 0.02669 0.03336 0.03765 Alpha virt. eigenvalues -- 0.04490 0.04975 0.05395 0.05839 0.06787 Alpha virt. eigenvalues -- 0.08001 0.08226 0.09325 0.10360 0.10696 Alpha virt. eigenvalues -- 0.11088 0.11785 0.11851 0.12475 0.12792 Alpha virt. eigenvalues -- 0.13579 0.13634 0.15065 0.15419 0.16232 Alpha virt. eigenvalues -- 0.16717 0.16945 0.17595 0.17908 0.18584 Alpha virt. eigenvalues -- 0.18841 0.19244 0.19699 0.19884 0.20332 Alpha virt. eigenvalues -- 0.20592 0.21346 0.21763 0.22315 0.22622 Alpha virt. eigenvalues -- 0.23339 0.23904 0.24228 0.24769 0.25598 Alpha virt. eigenvalues -- 0.26002 0.26468 0.26651 0.27552 0.28314 Alpha virt. eigenvalues -- 0.28556 0.29346 0.29797 0.31143 0.31187 Alpha virt. eigenvalues -- 0.31435 0.32022 0.33064 0.33363 0.33721 Alpha virt. eigenvalues -- 0.34488 0.35097 0.35755 0.35925 0.36586 Alpha virt. eigenvalues -- 0.36964 0.37817 0.38303 0.38586 0.39623 Alpha virt. eigenvalues -- 0.40335 0.40881 0.41718 0.42256 0.43015 Alpha virt. eigenvalues -- 0.44144 0.44951 0.46233 0.46558 0.47720 Alpha virt. eigenvalues -- 0.49310 0.50269 0.50809 0.51337 0.51800 Alpha virt. eigenvalues -- 0.53121 0.53561 0.53856 0.54959 0.55833 Alpha virt. eigenvalues -- 0.57028 0.57312 0.58127 0.59193 0.59750 Alpha virt. eigenvalues -- 0.61507 0.62421 0.62879 0.63227 0.63810 Alpha virt. eigenvalues -- 0.64706 0.66743 0.66798 0.68063 0.68816 Alpha virt. eigenvalues -- 0.69099 0.69631 0.71733 0.72267 0.72774 Alpha virt. eigenvalues -- 0.73064 0.74548 0.75329 0.75910 0.77994 Alpha virt. eigenvalues -- 0.78809 0.79441 0.80488 0.80823 0.82305 Alpha virt. eigenvalues -- 0.83031 0.83768 0.84719 0.85157 0.87491 Alpha virt. eigenvalues -- 0.89769 0.90303 0.91754 0.93198 0.94760 Alpha virt. eigenvalues -- 0.94958 0.96542 0.97661 0.99122 0.99625 Alpha virt. eigenvalues -- 1.00849 1.00934 1.02338 1.04718 1.06232 Alpha virt. eigenvalues -- 1.08188 1.08458 1.09486 1.10651 1.12413 Alpha virt. eigenvalues -- 1.12591 1.13733 1.14439 1.14794 1.15855 Alpha virt. eigenvalues -- 1.16262 1.17845 1.18618 1.19281 1.20029 Alpha virt. eigenvalues -- 1.20822 1.22003 1.22104 1.22939 1.24745 Alpha virt. eigenvalues -- 1.24962 1.25424 1.26647 1.27585 1.27768 Alpha virt. eigenvalues -- 1.28175 1.29308 1.30525 1.31118 1.32247 Alpha virt. eigenvalues -- 1.33645 1.35447 1.35893 1.37959 1.39140 Alpha virt. eigenvalues -- 1.39885 1.41099 1.43171 1.45350 1.46749 Alpha virt. eigenvalues -- 1.47837 1.49792 1.50206 1.51545 1.52455 Alpha virt. eigenvalues -- 1.54158 1.55177 1.56747 1.59496 1.61379 Alpha virt. eigenvalues -- 1.62132 1.63741 1.64284 1.66359 1.66801 Alpha virt. eigenvalues -- 1.67555 1.67820 1.69027 1.71209 1.72858 Alpha virt. eigenvalues -- 1.74104 1.76574 1.78703 1.79004 1.79565 Alpha virt. eigenvalues -- 1.80826 1.81020 1.81235 1.84796 1.86318 Alpha virt. eigenvalues -- 1.87510 1.90148 1.90611 1.91704 1.93125 Alpha virt. eigenvalues -- 1.95858 1.98460 1.99546 2.02076 2.04545 Alpha virt. eigenvalues -- 2.06357 2.09696 2.10458 2.14019 2.17484 Alpha virt. eigenvalues -- 2.18155 2.21108 2.22049 2.23417 2.28720 Alpha virt. eigenvalues -- 2.30023 2.30615 2.32978 2.35152 2.36303 Alpha virt. eigenvalues -- 2.37348 2.41014 2.42968 2.47314 2.51302 Alpha virt. eigenvalues -- 2.55097 2.55173 2.57514 2.58778 2.60887 Alpha virt. eigenvalues -- 2.61950 2.63545 2.64334 2.68051 2.68351 Alpha virt. eigenvalues -- 2.71445 2.71850 2.73282 2.74519 2.76679 Alpha virt. eigenvalues -- 2.77167 2.79722 2.82555 2.87391 2.91303 Alpha virt. eigenvalues -- 2.98595 3.01942 3.03122 3.03748 3.06013 Alpha virt. eigenvalues -- 3.07315 3.12184 3.14736 3.15673 3.17393 Alpha virt. eigenvalues -- 3.17891 3.19443 3.21777 3.25873 3.26469 Alpha virt. eigenvalues -- 3.27175 3.28839 3.34812 3.35550 3.37099 Alpha virt. eigenvalues -- 3.38926 3.40559 3.43167 3.43397 3.45017 Alpha virt. eigenvalues -- 3.45162 3.47171 3.48913 3.51263 3.54708 Alpha virt. eigenvalues -- 3.55271 3.56322 3.57659 3.58866 3.59115 Alpha virt. eigenvalues -- 3.59883 3.64037 3.65159 3.68762 3.69756 Alpha virt. eigenvalues -- 3.72117 3.75261 3.77081 3.78416 3.79191 Alpha virt. eigenvalues -- 3.85071 3.86165 3.88919 3.89790 3.91354 Alpha virt. eigenvalues -- 3.93433 3.96849 3.98658 4.03019 4.09346 Alpha virt. eigenvalues -- 4.14827 4.18659 4.22554 4.24747 4.29725 Alpha virt. eigenvalues -- 4.34795 4.50001 4.52155 4.53913 4.63404 Alpha virt. eigenvalues -- 4.68698 4.74820 4.75905 4.83914 4.86600 Alpha virt. eigenvalues -- 4.88134 4.92198 4.99623 5.01511 5.05001 Alpha virt. eigenvalues -- 5.07520 5.09894 5.12561 5.13911 5.16286 Alpha virt. eigenvalues -- 5.16857 5.19905 5.20995 5.25000 5.27904 Alpha virt. eigenvalues -- 5.34047 5.41594 5.45449 5.47398 5.48444 Alpha virt. eigenvalues -- 5.59810 5.86300 6.04566 6.05878 6.20678 Alpha virt. eigenvalues -- 6.41132 6.42516 6.74641 6.75452 6.77632 Alpha virt. eigenvalues -- 6.78002 6.79742 6.80394 6.80595 6.81171 Alpha virt. eigenvalues -- 6.84287 6.87917 6.92139 6.93446 6.95365 Alpha virt. eigenvalues -- 6.96785 6.98086 7.00689 7.02478 7.04831 Alpha virt. eigenvalues -- 7.06432 7.11466 7.12779 7.13462 7.20080 Alpha virt. eigenvalues -- 7.22219 7.23485 7.24395 7.25732 7.26259 Alpha virt. eigenvalues -- 7.41002 7.46582 23.67617 24.00572 24.02767 Alpha virt. eigenvalues -- 24.09989 24.11029 24.13732 24.16375 24.35826 Alpha virt. eigenvalues -- 35.65292 35.66587 50.02550 50.03180 50.09885 Alpha virt. eigenvalues -- 50.10658 50.13637 50.15126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136293 0.129211 0.107926 -0.104481 -0.077384 -0.041099 2 O 0.129211 8.115390 0.093300 -0.108323 0.025375 0.077784 3 C 0.107926 0.093300 9.717884 -2.116634 -0.560555 -0.620256 4 C -0.104481 -0.108323 -2.116634 25.116456 1.142254 -6.586083 5 C -0.077384 0.025375 -0.560555 1.142254 11.029632 -3.666213 6 C -0.041099 0.077784 -0.620256 -6.586083 -3.666213 13.170646 7 C 0.013003 0.005090 0.375599 1.744448 -0.706662 -0.777606 8 C -0.050741 0.011879 -0.563720 -8.870762 -0.634108 2.775563 9 C -0.121194 0.019818 -0.698495 -5.501900 -0.380295 1.749237 10 N 0.015585 0.005479 -0.064206 0.371831 -0.061917 -0.072143 11 O -0.008893 -0.002658 0.157644 -0.469294 0.035867 0.036210 12 O 0.000832 -0.000069 0.048036 0.144357 -0.013343 -0.008923 13 H 0.000060 0.000023 0.005736 0.022472 0.006657 -0.011563 14 H 0.000003 0.000006 0.001272 0.002881 0.005417 -0.014608 15 H 0.000188 0.000016 0.009116 0.040596 -0.008649 0.346959 16 N 0.009389 -0.011642 -0.233352 0.447973 -0.266809 0.017854 17 O 0.000092 0.000764 0.192714 -0.330194 -0.131648 0.219159 18 O -0.000086 -0.005256 0.055778 0.077047 0.088124 -0.237368 19 O -0.023382 -0.077872 0.336774 0.036912 -0.004226 0.019743 20 H 0.409100 -0.051820 -0.006336 0.010188 0.003284 -0.000087 21 H 0.421644 -0.036945 0.013597 0.010978 -0.006848 -0.002699 22 H 0.427506 -0.036509 -0.003213 -0.014847 0.002917 0.001095 7 8 9 10 11 12 1 C 0.013003 -0.050741 -0.121194 0.015585 -0.008893 0.000832 2 O 0.005090 0.011879 0.019818 0.005479 -0.002658 -0.000069 3 C 0.375599 -0.563720 -0.698495 -0.064206 0.157644 0.048036 4 C 1.744448 -8.870762 -5.501900 0.371831 -0.469294 0.144357 5 C -0.706662 -0.634108 -0.380295 -0.061917 0.035867 -0.013343 6 C -0.777606 2.775563 1.749237 -0.072143 0.036210 -0.008923 7 C 7.491916 -1.498455 -1.069550 -0.027357 -0.031978 0.151827 8 C -1.498455 15.729999 -0.609308 -0.128374 0.177940 -0.287600 9 C -1.069550 -0.609308 12.897253 -0.298999 0.185938 -0.012845 10 N -0.027357 -0.128374 -0.298999 6.631090 0.301058 0.232845 11 O -0.031978 0.177940 0.185938 0.301058 7.807542 -0.043926 12 O 0.151827 -0.287600 -0.012845 0.232845 -0.043926 7.886475 13 H -0.001867 0.403054 -0.072656 -0.001427 -0.001615 0.007920 14 H 0.367540 -0.029941 0.017782 -0.000728 0.000109 0.000083 15 H -0.003096 -0.029575 -0.001327 0.000221 -0.000034 0.000006 16 N -0.018654 -0.035006 -0.174536 0.015818 -0.006136 0.000305 17 O -0.002621 -0.000976 0.121434 -0.003784 0.001195 -0.000087 18 O 0.118618 -0.028448 -0.047280 0.000590 -0.000196 0.000015 19 O -0.000860 0.006835 -0.006264 0.029963 -0.008673 -0.001355 20 H -0.000256 0.001530 0.006989 -0.000626 0.000217 -0.000002 21 H 0.000228 -0.001896 -0.013144 0.000642 -0.000135 0.000001 22 H -0.000135 0.001136 0.008083 -0.000534 -0.000061 -0.000002 13 14 15 16 17 18 1 C 0.000060 0.000003 0.000188 0.009389 0.000092 -0.000086 2 O 0.000023 0.000006 0.000016 -0.011642 0.000764 -0.005256 3 C 0.005736 0.001272 0.009116 -0.233352 0.192714 0.055778 4 C 0.022472 0.002881 0.040596 0.447973 -0.330194 0.077047 5 C 0.006657 0.005417 -0.008649 -0.266809 -0.131648 0.088124 6 C -0.011563 -0.014608 0.346959 0.017854 0.219159 -0.237368 7 C -0.001867 0.367540 -0.003096 -0.018654 -0.002621 0.118618 8 C 0.403054 -0.029941 -0.029575 -0.035006 -0.000976 -0.028448 9 C -0.072656 0.017782 -0.001327 -0.174536 0.121434 -0.047280 10 N -0.001427 -0.000728 0.000221 0.015818 -0.003784 0.000590 11 O -0.001615 0.000109 -0.000034 -0.006136 0.001195 -0.000196 12 O 0.007920 0.000083 0.000006 0.000305 -0.000087 0.000015 13 H 0.473738 -0.003125 -0.000115 0.000046 -0.000011 0.000007 14 H -0.003125 0.508208 -0.003297 -0.000444 0.000081 0.000059 15 H -0.000115 -0.003297 0.473049 -0.007211 -0.001144 0.009918 16 N 0.000046 -0.000444 -0.007211 6.635062 0.269994 0.255310 17 O -0.000011 0.000081 -0.001144 0.269994 7.859106 -0.047667 18 O 0.000007 0.000059 0.009918 0.255310 -0.047667 7.878047 19 O -0.000054 0.000006 0.000004 -0.012017 0.000282 -0.000212 20 H 0.000000 0.000000 0.000000 -0.000219 0.000078 -0.000059 21 H 0.000000 0.000000 0.000000 0.004544 -0.001604 -0.000006 22 H 0.000000 0.000000 0.000000 -0.000487 -0.000291 -0.000002 19 20 21 22 1 C -0.023382 0.409100 0.421644 0.427506 2 O -0.077872 -0.051820 -0.036945 -0.036509 3 C 0.336774 -0.006336 0.013597 -0.003213 4 C 0.036912 0.010188 0.010978 -0.014847 5 C -0.004226 0.003284 -0.006848 0.002917 6 C 0.019743 -0.000087 -0.002699 0.001095 7 C -0.000860 -0.000256 0.000228 -0.000135 8 C 0.006835 0.001530 -0.001896 0.001136 9 C -0.006264 0.006989 -0.013144 0.008083 10 N 0.029963 -0.000626 0.000642 -0.000534 11 O -0.008673 0.000217 -0.000135 -0.000061 12 O -0.001355 -0.000002 0.000001 -0.000002 13 H -0.000054 0.000000 0.000000 0.000000 14 H 0.000006 0.000000 0.000000 0.000000 15 H 0.000004 0.000000 0.000000 0.000000 16 N -0.012017 -0.000219 0.004544 -0.000487 17 O 0.000282 0.000078 -0.001604 -0.000291 18 O -0.000212 -0.000059 -0.000006 -0.000002 19 O 8.037880 0.004486 -0.008215 -0.006720 20 H 0.004486 0.502767 -0.021744 -0.021539 21 H -0.008215 -0.021744 0.488158 -0.030848 22 H -0.006720 -0.021539 -0.030848 0.489770 Mulliken charges: 1 1 C -0.243570 2 O -0.153040 3 C -0.248609 4 C 0.934127 5 C 0.179128 6 C -0.375600 7 C -0.129169 8 C -0.339026 9 C 0.001261 10 N 0.054974 11 O -0.130120 12 O -0.104550 13 H 0.172720 14 H 0.148697 15 H 0.174375 16 N 0.110219 17 O -0.144872 18 O -0.116932 19 O -0.323035 20 H 0.164049 21 H 0.184292 22 H 0.184682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289454 2 O -0.153040 3 C -0.248609 4 C 0.934127 5 C 0.179128 6 C -0.201225 7 C 0.019528 8 C -0.166306 9 C 0.001261 10 N 0.054974 11 O -0.130120 12 O -0.104550 16 N 0.110219 17 O -0.144872 18 O -0.116932 19 O -0.323035 Electronic spatial extent (au): = 3164.4671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0762 Y= -3.1447 Z= -1.7021 Tot= 3.5766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.0615 YY= -73.5050 ZZ= -95.5653 XY= -13.9174 XZ= 0.2982 YZ= -3.5999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6842 YY= 17.8722 ZZ= -4.1880 XY= -13.9174 XZ= 0.2982 YZ= -3.5999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1708 YYY= -1.5357 ZZZ= -2.7421 XYY= -10.6304 XXY= 3.9501 XXZ= -6.3854 XZZ= -4.8546 YZZ= 4.5229 YYZ= -12.2871 XYZ= 11.4415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2279.9140 YYYY= -1430.0772 ZZZZ= -254.5786 XXXY= -101.9256 XXXZ= -17.3305 YYYX= -69.4437 YYYZ= -23.2872 ZZZX= 2.3172 ZZZY= -12.9778 XXYY= -579.0444 XXZZ= -386.3541 YYZZ= -340.5213 XXYZ= -4.0180 YYXZ= 5.2867 ZZXY= 2.1079 N-N= 1.134863793679D+03 E-N=-4.304871085824D+03 KE= 8.662133275073D+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 -0.005183087 0.000212779 -0.002713240 2 8 -0.001261817 -0.001735457 -0.006024966 3 6 0.009110792 0.003096086 0.018247402 4 6 0.004330328 -0.002645516 0.017078111 5 6 0.006827090 -0.010865961 -0.000408038 6 6 0.009490200 -0.014750932 -0.009555622 7 6 0.000298146 -0.001103388 -0.021177457 8 6 -0.009429394 0.013333145 -0.008345799 9 6 -0.002839223 0.023856088 -0.008548885 10 7 -0.027841812 -0.017897057 0.044379579 11 8 -0.001720397 0.007659485 -0.029318658 12 8 0.025942091 0.002406973 -0.006853129 13 1 0.002571310 -0.003036937 0.003294567 14 1 0.000016990 0.000168422 0.005355706 15 1 -0.003324176 0.004230323 0.002614094 16 7 0.007036754 0.004603997 0.010562300 17 8 0.003931189 -0.004605068 -0.010693620 18 8 -0.009545808 -0.000373596 0.003705251 19 8 -0.007966034 -0.002654078 0.003720118 20 1 -0.006033538 -0.000332432 -0.003246886 21 1 0.002804834 0.006094436 -0.000797500 22 1 0.002785564 -0.005661311 -0.001273328 ------------------------------------------------------------------- Cartesian Forces: Max 0.044379579 RMS 0.011199471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025490740 RMS 0.007879231 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00456 0.00630 0.00638 0.00727 0.01311 Eigenvalues --- 0.01349 0.01492 0.01658 0.01688 0.01888 Eigenvalues --- 0.02019 0.02079 0.02085 0.02097 0.02105 Eigenvalues --- 0.02115 0.02844 0.10281 0.10747 0.15988 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22078 0.23479 0.24854 0.24907 0.24936 Eigenvalues --- 0.24987 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30038 0.34538 Eigenvalues --- 0.34604 0.36029 0.36097 0.36501 0.36811 Eigenvalues --- 0.36818 0.36887 0.41344 0.41573 0.41583 Eigenvalues --- 0.44884 0.45060 0.45659 0.46183 0.63727 Eigenvalues --- 1.01878 1.02189 1.02358 1.02830 1.05545 RFO step: Lambda=-4.62760965D-02 EMin= 4.55986086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08128174 RMS(Int)= 0.03679749 Iteration 2 RMS(Cart)= 0.04404404 RMS(Int)= 0.01627783 Iteration 3 RMS(Cart)= 0.00520352 RMS(Int)= 0.01547599 Iteration 4 RMS(Cart)= 0.00026808 RMS(Int)= 0.01547477 Iteration 5 RMS(Cart)= 0.00002529 RMS(Int)= 0.01547476 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.01547476 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.01547476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69458 0.00803 0.00000 0.01739 0.01739 2.71197 R2 2.03306 0.00667 0.00000 0.01623 0.01623 2.04928 R3 2.04037 0.00657 0.00000 0.01616 0.01616 2.05652 R4 2.03931 0.00633 0.00000 0.01555 0.01555 2.05485 R5 2.48107 0.01186 0.00000 0.01735 0.01735 2.49842 R6 2.87887 -0.00826 0.00000 -0.02383 -0.02383 2.85504 R7 2.26497 -0.00869 0.00000 -0.00788 -0.00788 2.25708 R8 2.65718 -0.01933 0.00000 -0.03982 -0.03980 2.61738 R9 2.65852 -0.02243 0.00000 -0.04612 -0.04610 2.61242 R10 2.64205 -0.01495 0.00000 -0.02966 -0.02965 2.61240 R11 2.79623 -0.00264 0.00000 -0.00673 -0.00673 2.78949 R12 2.64523 -0.01310 0.00000 -0.02558 -0.02560 2.61963 R13 2.02717 0.00592 0.00000 0.01426 0.01426 2.04143 R14 2.64860 -0.01376 0.00000 -0.02696 -0.02699 2.62161 R15 2.02821 0.00535 0.00000 0.01292 0.01292 2.04113 R16 2.63726 -0.01288 0.00000 -0.02518 -0.02518 2.61208 R17 2.02832 0.00505 0.00000 0.01218 0.01218 2.04050 R18 2.79732 0.00196 0.00000 0.00501 0.00501 2.80233 R19 2.27526 0.01552 0.00000 0.01445 0.01445 2.28971 R20 2.27709 0.01470 0.00000 0.01374 0.01374 2.29083 R21 2.27775 0.00959 0.00000 0.00898 0.00898 2.28672 R22 2.27896 0.00851 0.00000 0.00799 0.00799 2.28695 A1 1.83390 0.00296 0.00000 0.01488 0.01490 1.84879 A2 1.92294 -0.00248 0.00000 -0.01229 -0.01230 1.91064 A3 1.92630 -0.00148 0.00000 -0.00745 -0.00747 1.91883 A4 1.93467 -0.00002 0.00000 0.00039 0.00041 1.93508 A5 1.93847 -0.00043 0.00000 -0.00154 -0.00153 1.93694 A6 1.90686 0.00140 0.00000 0.00581 0.00576 1.91262 A7 1.97612 0.00996 0.00000 0.03362 0.03362 2.00974 A8 1.90160 0.00979 0.00000 0.03312 0.03293 1.93453 A9 2.22859 -0.00568 0.00000 -0.01910 -0.01928 2.20931 A10 2.15297 -0.00409 0.00000 -0.01375 -0.01393 2.13904 A11 2.15417 0.00029 0.00000 0.00192 0.00189 2.15606 A12 2.11918 -0.00494 0.00000 -0.01575 -0.01578 2.10340 A13 2.00938 0.00466 0.00000 0.01398 0.01402 2.02340 A14 2.15632 -0.00195 0.00000 -0.00732 -0.00732 2.14900 A15 2.07966 0.00052 0.00000 0.00260 0.00254 2.08220 A16 2.04383 0.00150 0.00000 0.00592 0.00587 2.04970 A17 2.07662 -0.00084 0.00000 -0.00228 -0.00231 2.07431 A18 2.07493 0.00060 0.00000 0.00216 0.00214 2.07708 A19 2.13104 0.00026 0.00000 0.00051 0.00049 2.13153 A20 2.08955 0.00092 0.00000 0.00551 0.00546 2.09501 A21 2.09719 -0.00029 0.00000 -0.00193 -0.00190 2.09528 A22 2.09645 -0.00063 0.00000 -0.00358 -0.00356 2.09289 A23 2.08190 -0.00276 0.00000 -0.00895 -0.00901 2.07289 A24 2.12892 0.00060 0.00000 0.00081 0.00080 2.12972 A25 2.07182 0.00219 0.00000 0.00851 0.00851 2.08033 A26 2.15174 0.00000 0.00000 -0.00052 -0.00050 2.15123 A27 2.10539 -0.00920 0.00000 -0.03081 -0.03081 2.07458 A28 2.02365 0.00921 0.00000 0.03149 0.03148 2.05513 A29 2.03532 -0.00119 0.00000 0.06948 -0.01543 2.01989 A30 2.00360 0.01518 0.00000 0.12499 0.04020 2.04380 A31 2.16563 0.00523 0.00000 0.09882 0.00916 2.17478 A32 2.05178 -0.00375 0.00000 -0.00700 -0.01323 2.03855 A33 2.04399 -0.00128 0.00000 0.00134 -0.00489 2.03910 A34 2.18170 0.00610 0.00000 0.02627 0.02001 2.20172 D1 3.11643 0.00001 0.00000 -0.00004 -0.00003 3.11640 D2 -1.08198 0.00040 0.00000 0.00260 0.00254 -1.07943 D3 1.02540 -0.00043 0.00000 -0.00297 -0.00292 1.02247 D4 3.09546 0.00015 0.00000 0.00557 0.00550 3.10096 D5 -0.03760 -0.00194 0.00000 -0.02948 -0.02942 -0.06701 D6 -1.05855 -0.00003 0.00000 0.00114 0.00108 -1.05747 D7 2.11721 -0.00043 0.00000 -0.00475 -0.00476 2.11245 D8 2.07495 0.00194 0.00000 0.03430 0.03430 2.10926 D9 -1.03247 0.00153 0.00000 0.02841 0.02847 -1.00401 D10 -3.11107 -0.00062 0.00000 -0.01134 -0.01135 -3.12242 D11 -0.06036 0.00045 0.00000 0.00510 0.00504 -0.05532 D12 -0.00169 -0.00041 0.00000 -0.00631 -0.00628 -0.00797 D13 3.04903 0.00066 0.00000 0.01013 0.01010 3.05913 D14 3.07650 0.00113 0.00000 0.01800 0.01801 3.09451 D15 -0.14278 0.00166 0.00000 0.02195 0.02193 -0.12085 D16 -0.03360 0.00082 0.00000 0.01274 0.01277 -0.02083 D17 3.03031 0.00135 0.00000 0.01668 0.01669 3.04700 D18 0.02596 -0.00015 0.00000 -0.00218 -0.00222 0.02373 D19 3.13142 0.00065 0.00000 0.00984 0.00982 3.14124 D20 -3.02649 -0.00116 0.00000 -0.01816 -0.01818 -3.04467 D21 0.07898 -0.00036 0.00000 -0.00614 -0.00614 0.07284 D22 -0.57702 0.00569 0.00000 0.10687 0.10656 -0.47046 D23 2.67337 -0.00487 0.00000 -0.09043 -0.09020 2.58317 D24 2.47951 0.00651 0.00000 0.12158 0.12135 2.60085 D25 -0.55329 -0.00405 0.00000 -0.07572 -0.07541 -0.62870 D26 -0.01605 0.00032 0.00000 0.00477 0.00476 -0.01129 D27 3.12568 0.00020 0.00000 0.00251 0.00252 3.12820 D28 -3.12030 -0.00051 0.00000 -0.00769 -0.00771 -3.12801 D29 0.02143 -0.00063 0.00000 -0.00995 -0.00995 0.01148 D30 -0.01703 0.00015 0.00000 0.00147 0.00148 -0.01555 D31 -3.12254 -0.00064 0.00000 -0.01067 -0.01063 -3.13317 D32 3.12442 0.00027 0.00000 0.00373 0.00371 3.12814 D33 0.01892 -0.00052 0.00000 -0.00841 -0.00840 0.01052 D34 0.04358 -0.00079 0.00000 -0.01093 -0.01088 0.03270 D35 -3.02368 -0.00055 0.00000 -0.01220 -0.01222 -3.03590 D36 -3.13291 -0.00006 0.00000 0.00067 0.00073 -3.13218 D37 0.08301 0.00018 0.00000 -0.00060 -0.00061 0.08241 D38 -0.91415 0.02533 0.00000 0.39520 0.38223 -0.53192 D39 2.62513 -0.02194 0.00000 -0.33015 -0.31716 2.30797 D40 2.15524 0.02549 0.00000 0.39773 0.38475 2.53999 D41 -0.58867 -0.02177 0.00000 -0.32761 -0.31464 -0.90331 Item Value Threshold Converged? Maximum Force 0.025491 0.000450 NO RMS Force 0.007879 0.000300 NO Maximum Displacement 0.532556 0.001800 NO RMS Displacement 0.115109 0.001200 NO Predicted change in Energy=-3.832973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000085 -0.040866 0.021253 2 8 0 -0.001662 -0.006736 1.455957 3 6 0 1.193786 -0.034471 2.019965 4 6 0 1.081146 0.062521 3.523455 5 6 0 0.511409 1.140776 4.180077 6 6 0 0.432454 1.230870 5.557299 7 6 0 0.970869 0.210850 6.326294 8 6 0 1.563913 -0.882717 5.712293 9 6 0 1.587582 -0.938443 4.331366 10 7 0 2.102012 -2.177230 3.699034 11 8 0 1.567099 -2.498979 2.660539 12 8 0 3.185379 -2.576821 4.068085 13 1 0 1.986335 -1.698567 6.279646 14 1 0 0.930970 0.267334 7.404199 15 1 0 -0.026015 2.103232 5.999782 16 7 0 0.042371 2.299241 3.394618 17 8 0 0.592905 2.499457 2.335786 18 8 0 -0.915796 2.899708 3.825825 19 8 0 2.242633 -0.148138 1.459977 20 1 0 -1.042512 -0.038388 -0.277637 21 1 0 0.515231 0.837730 -0.361945 22 1 0 0.502842 -0.939556 -0.327773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435111 0.000000 3 C 2.328135 1.322108 0.000000 4 C 3.666765 2.334913 1.510821 0.000000 5 C 4.353586 3.000142 2.552044 1.385059 0.000000 6 C 5.696683 4.305941 3.833203 2.433590 1.382422 7 C 6.384329 4.971252 4.319068 2.808927 2.383719 8 C 5.961773 4.618957 3.806548 2.432601 2.747722 9 C 4.680107 3.414930 2.512930 1.382434 2.346101 10 N 4.744358 3.764024 2.869768 2.467687 3.710874 11 O 3.932456 3.181714 2.573616 2.746281 4.083050 12 O 5.740653 4.856519 3.824236 3.419143 4.580741 13 H 6.772098 5.484742 4.641362 3.393727 3.826940 14 H 7.447801 6.027146 5.399087 3.889045 3.366586 15 H 6.351428 5.009881 4.679385 3.394482 2.127552 16 N 4.105788 3.012951 2.943066 2.469528 1.476137 17 O 3.487397 2.721876 2.623279 2.754559 2.292174 18 O 4.894923 3.859966 4.039910 3.482648 2.292651 19 O 2.666686 2.248748 1.194398 2.377261 3.472374 20 H 1.084433 2.022305 3.206247 4.355274 4.865831 21 H 1.088266 2.070041 2.625770 4.002193 4.552122 22 H 1.087382 2.075180 2.609302 4.021263 4.964732 6 7 8 9 10 6 C 0.000000 7 C 1.386249 0.000000 8 C 2.402388 1.387295 0.000000 9 C 2.746479 2.383474 1.382254 0.000000 10 N 4.225602 3.726246 2.453269 1.482928 0.000000 11 O 4.856996 4.597437 3.453335 2.286341 1.211663 12 O 4.928982 4.216002 2.864011 2.303596 1.212252 13 H 3.393808 2.163151 1.079788 2.128988 2.627177 14 H 2.141952 1.080120 2.141443 3.365611 4.590803 15 H 1.080279 2.163677 3.395057 3.826107 5.305120 16 N 2.443516 3.717285 4.220374 3.707798 4.936961 17 O 3.466007 4.615706 4.876757 4.097667 5.099731 18 O 2.756955 4.128173 4.900455 4.610193 5.907499 19 O 4.686839 5.042549 4.368348 3.049352 3.024957 20 H 6.150855 6.908526 6.586775 5.382416 5.502416 21 H 5.932863 6.732989 6.399691 5.131461 5.300888 22 H 6.272940 6.768981 6.132822 4.783747 4.506035 11 12 13 14 15 11 O 0.000000 12 O 2.146177 0.000000 13 H 3.730195 2.664589 0.000000 14 H 5.528061 4.929628 2.498636 0.000000 15 H 5.904991 5.995615 4.310633 2.501745 0.000000 16 N 5.087886 5.840208 5.299514 4.582029 2.613422 17 O 5.102831 5.957380 5.926136 5.548466 3.736968 18 O 6.055451 6.846218 5.965546 4.810894 2.480358 19 O 2.724729 3.686394 5.069392 6.101381 5.552051 20 H 4.636535 6.572975 7.411347 7.937172 6.710126 21 H 4.623361 6.197904 7.260006 7.798153 6.508919 22 H 3.534749 5.403722 6.814311 7.837300 7.041038 16 17 18 19 20 16 N 0.000000 17 O 1.210083 0.000000 18 O 1.210200 2.157915 0.000000 19 O 3.817546 3.240124 4.986209 0.000000 20 H 4.486306 3.993147 5.048452 3.718000 0.000000 21 H 4.058495 3.169404 4.882317 2.697268 1.789204 22 H 4.955607 4.350801 5.831369 2.617110 1.789620 21 22 21 H 0.000000 22 H 1.777658 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258371 3.148338 -0.607955 2 8 0 -0.912776 1.760590 -0.727384 3 6 0 -0.161169 1.282631 0.249659 4 6 0 0.095986 -0.193626 0.057000 5 6 0 -0.908616 -1.146208 0.015151 6 6 0 -0.662322 -2.497684 -0.139590 7 6 0 0.650938 -2.932113 -0.230720 8 6 0 1.690772 -2.015191 -0.179865 9 6 0 1.387975 -0.672160 -0.056548 10 7 0 2.505907 0.298391 -0.142184 11 8 0 2.242881 1.358898 -0.665890 12 8 0 3.462197 0.104159 0.577079 13 1 0 2.724703 -2.317207 -0.255460 14 1 0 0.866047 -3.984998 -0.339448 15 1 0 -1.497078 -3.182985 -0.162972 16 7 0 -2.307904 -0.730563 0.234724 17 8 0 -2.483871 0.257837 0.910299 18 8 0 -3.161777 -1.354196 -0.353975 19 8 0 0.297184 1.901107 1.162887 20 1 0 -1.845266 3.385712 -1.488411 21 1 0 -1.840665 3.300439 0.298754 22 1 0 -0.355632 3.753149 -0.567153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7239905 0.5662435 0.3475158 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1147.0241646534 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.44D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.41D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 -0.000235 -0.007436 0.038075 Ang= -4.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.037734518 A.U. after 19 cycles NFock= 19 Conv=0.29D-08 -V/T= 2.0031 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 0.001553646 0.000436088 0.001334346 2 8 -0.003491251 -0.002219464 -0.002009476 3 6 0.002505063 -0.000343902 -0.001509106 4 6 -0.000748765 -0.000945925 -0.004274539 5 6 0.006258262 0.005915918 0.002338826 6 6 0.000816468 -0.001509286 -0.000013535 7 6 0.000881894 -0.000333690 0.000700458 8 6 -0.001309262 0.002197797 -0.001896553 9 6 -0.007692097 -0.013057405 0.011503585 10 7 0.027927866 0.030685420 -0.035404469 11 8 -0.012928209 -0.014611576 0.011293742 12 8 -0.009227699 -0.008991129 0.016938536 13 1 0.000796261 -0.001029860 0.001083920 14 1 -0.000129099 0.000247240 0.000918151 15 1 -0.000670919 0.000297814 0.000592468 16 7 -0.010546608 -0.013398601 -0.008970029 17 8 0.003267601 0.007019573 0.003275788 18 8 0.003623454 0.005151897 0.003495149 19 8 -0.001030009 0.004564770 -0.000292457 20 1 -0.000575287 0.000059479 0.000579662 21 1 0.000359869 0.000778522 0.000083171 22 1 0.000358823 -0.000913681 0.000232361 ------------------------------------------------------------------- Cartesian Forces: Max 0.035404469 RMS 0.008676892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022585870 RMS 0.005326426 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-03 DEPred=-3.83D-02 R= 1.09D-01 Trust test= 1.09D-01 RLast= 7.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00630 0.00638 0.00748 0.01304 Eigenvalues --- 0.01349 0.01497 0.01651 0.01679 0.02013 Eigenvalues --- 0.02075 0.02079 0.02095 0.02104 0.02114 Eigenvalues --- 0.02838 0.08116 0.10384 0.10706 0.15877 Eigenvalues --- 0.15995 0.15996 0.16000 0.16000 0.16016 Eigenvalues --- 0.21002 0.22130 0.23507 0.24874 0.24949 Eigenvalues --- 0.24969 0.24993 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25832 0.29438 0.33049 Eigenvalues --- 0.34554 0.34681 0.36061 0.36288 0.36634 Eigenvalues --- 0.36815 0.36862 0.38743 0.41470 0.41538 Eigenvalues --- 0.42098 0.44887 0.45658 0.45932 0.63079 Eigenvalues --- 0.98500 1.01952 1.02238 1.02634 1.05341 RFO step: Lambda=-4.63250405D-03 EMin= 4.59461359D-03 Quartic linear search produced a step of -0.44612. Iteration 1 RMS(Cart)= 0.10149948 RMS(Int)= 0.00880354 Iteration 2 RMS(Cart)= 0.00952429 RMS(Int)= 0.00378134 Iteration 3 RMS(Cart)= 0.00007941 RMS(Int)= 0.00378092 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00378092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71197 -0.00223 -0.00776 0.01629 0.00854 2.72050 R2 2.04928 0.00039 -0.00724 0.01853 0.01129 2.06057 R3 2.05652 0.00076 -0.00721 0.01902 0.01181 2.06833 R4 2.05485 0.00085 -0.00694 0.01847 0.01153 2.06639 R5 2.49842 0.00148 -0.00774 0.02010 0.01236 2.51079 R6 2.85504 0.00140 0.01063 -0.02414 -0.01351 2.84153 R7 2.25708 -0.00120 0.00352 -0.00910 -0.00558 2.25150 R8 2.61738 0.00417 0.01775 -0.03841 -0.02066 2.59672 R9 2.61242 0.00757 0.02057 -0.04125 -0.02069 2.59173 R10 2.61240 0.00110 0.01323 -0.03128 -0.01805 2.59435 R11 2.78949 0.00138 0.00300 -0.00536 -0.00235 2.78714 R12 2.61963 -0.00170 0.01142 -0.03044 -0.01901 2.60062 R13 2.04143 0.00077 -0.00636 0.01688 0.01052 2.05195 R14 2.62161 -0.00194 0.01204 -0.03223 -0.02019 2.60142 R15 2.04113 0.00093 -0.00576 0.01564 0.00987 2.05101 R16 2.61208 0.00032 0.01123 -0.02723 -0.01600 2.59608 R17 2.04050 0.00166 -0.00543 0.01586 0.01043 2.05093 R18 2.80233 -0.00087 -0.00224 0.00423 0.00199 2.80432 R19 2.28971 -0.00010 -0.00644 0.01551 0.00907 2.29878 R20 2.29083 -0.00012 -0.00613 0.01473 0.00861 2.29943 R21 2.28672 -0.00022 -0.00401 0.00956 0.00555 2.29228 R22 2.28695 0.00093 -0.00356 0.00910 0.00553 2.29248 A1 1.84879 -0.00096 -0.00665 0.01412 0.00748 1.85627 A2 1.91064 -0.00023 0.00549 -0.01501 -0.00953 1.90111 A3 1.91883 -0.00054 0.00333 -0.01044 -0.00711 1.91172 A4 1.93508 0.00050 -0.00018 0.00209 0.00190 1.93698 A5 1.93694 0.00054 0.00068 -0.00014 0.00055 1.93749 A6 1.91262 0.00062 -0.00257 0.00886 0.00628 1.91890 A7 2.00974 -0.00394 -0.01500 0.02959 0.01459 2.02433 A8 1.93453 0.00077 -0.01469 0.03866 0.02404 1.95858 A9 2.20931 -0.00111 0.00860 -0.02418 -0.01550 2.19381 A10 2.13904 0.00038 0.00622 -0.01498 -0.00869 2.13035 A11 2.15606 -0.00331 -0.00085 -0.00551 -0.00638 2.14968 A12 2.10340 0.00695 0.00704 -0.00377 0.00324 2.10665 A13 2.02340 -0.00366 -0.00626 0.00909 0.00283 2.02623 A14 2.14900 0.00067 0.00326 -0.00614 -0.00295 2.14605 A15 2.08220 0.00413 -0.00113 0.01171 0.01048 2.09268 A16 2.04970 -0.00479 -0.00262 -0.00340 -0.00613 2.04357 A17 2.07431 0.00185 0.00103 0.00074 0.00179 2.07610 A18 2.07708 -0.00062 -0.00096 0.00178 0.00080 2.07788 A19 2.13153 -0.00123 -0.00022 -0.00216 -0.00241 2.12913 A20 2.09501 -0.00097 -0.00244 0.00218 -0.00022 2.09479 A21 2.09528 0.00025 0.00085 -0.00089 -0.00006 2.09522 A22 2.09289 0.00072 0.00159 -0.00129 0.00028 2.09317 A23 2.07289 0.00268 0.00402 -0.00473 -0.00071 2.07218 A24 2.12972 -0.00160 -0.00036 -0.00277 -0.00316 2.12657 A25 2.08033 -0.00108 -0.00379 0.00789 0.00407 2.08439 A26 2.15123 -0.00060 0.00023 -0.00107 -0.00087 2.15036 A27 2.07458 0.00893 0.01375 -0.01586 -0.00215 2.07242 A28 2.05513 -0.00830 -0.01404 0.01796 0.00387 2.05900 A29 2.01989 0.01169 0.00688 -0.01091 0.01305 2.03294 A30 2.04380 -0.00317 -0.01794 0.02030 0.01944 2.06324 A31 2.17478 0.00443 -0.00409 -0.00143 0.01157 2.18636 A32 2.03855 0.00476 0.00590 -0.00012 -0.00703 2.03153 A33 2.03910 -0.00091 0.00218 -0.00266 -0.01329 2.02581 A34 2.20172 -0.00250 -0.00893 0.02208 -0.00006 2.20166 D1 3.11640 0.00002 0.00001 0.00156 0.00157 3.11797 D2 -1.07943 -0.00006 -0.00113 0.00412 0.00298 -1.07645 D3 1.02247 0.00022 0.00130 -0.00089 0.00042 1.02289 D4 3.10096 -0.00104 -0.00245 -0.01186 -0.01429 3.08667 D5 -0.06701 0.00059 0.01312 -0.03315 -0.02005 -0.08706 D6 -1.05747 -0.00281 -0.00048 -0.15871 -0.15915 -1.21662 D7 2.11245 -0.00206 0.00212 -0.15009 -0.14798 1.96447 D8 2.10926 -0.00434 -0.01530 -0.13821 -0.15349 1.95576 D9 -1.00401 -0.00359 -0.01270 -0.12959 -0.14233 -1.14633 D10 -3.12242 0.00044 0.00506 -0.00762 -0.00259 -3.12502 D11 -0.05532 0.00049 -0.00225 0.02760 0.02544 -0.02988 D12 -0.00797 -0.00012 0.00280 -0.01606 -0.01327 -0.02124 D13 3.05913 -0.00007 -0.00451 0.01916 0.01476 3.07390 D14 3.09451 -0.00106 -0.00803 0.00692 -0.00110 3.09341 D15 -0.12085 -0.00088 -0.00978 0.02442 0.01463 -0.10622 D16 -0.02083 -0.00035 -0.00570 0.01512 0.00946 -0.01137 D17 3.04700 -0.00017 -0.00745 0.03263 0.02518 3.07218 D18 0.02373 0.00055 0.00099 0.00954 0.01052 0.03425 D19 3.14124 0.00039 -0.00438 0.02582 0.02142 -3.12052 D20 -3.04467 0.00015 0.00811 -0.02567 -0.01744 -3.06211 D21 0.07284 -0.00001 0.00274 -0.00939 -0.00654 0.06630 D22 -0.47046 -0.00817 -0.04754 -0.10440 -0.15052 -0.62098 D23 2.58317 0.00723 0.04024 0.11849 0.15728 2.74045 D24 2.60085 -0.00792 -0.05413 -0.07133 -0.12402 2.47684 D25 -0.62870 0.00748 0.03364 0.15156 0.18378 -0.44492 D26 -0.01129 -0.00044 -0.00212 -0.00116 -0.00325 -0.01454 D27 3.12820 -0.00031 -0.00112 -0.00230 -0.00342 3.12477 D28 -3.12801 -0.00028 0.00344 -0.01803 -0.01454 3.14064 D29 0.01148 -0.00015 0.00444 -0.01918 -0.01471 -0.00323 D30 -0.01555 -0.00010 -0.00066 0.00028 -0.00039 -0.01594 D31 -3.13317 -0.00009 0.00474 -0.01894 -0.01420 3.13581 D32 3.12814 -0.00023 -0.00166 0.00143 -0.00022 3.12792 D33 0.01052 -0.00022 0.00375 -0.01779 -0.01403 -0.00351 D34 0.03270 0.00052 0.00485 -0.00778 -0.00296 0.02974 D35 -3.03590 -0.00034 0.00545 -0.02377 -0.01833 -3.05424 D36 -3.13218 0.00050 -0.00033 0.01074 0.01041 -3.12177 D37 0.08241 -0.00036 0.00027 -0.00525 -0.00496 0.07744 D38 -0.53192 -0.02259 -0.17052 0.02925 -0.14158 -0.67350 D39 2.30797 0.02059 0.14149 0.05495 0.19673 2.50471 D40 2.53999 -0.02214 -0.17164 0.04507 -0.12687 2.41312 D41 -0.90331 0.02103 0.14037 0.07077 0.21145 -0.69187 Item Value Threshold Converged? Maximum Force 0.022586 0.000450 NO RMS Force 0.005326 0.000300 NO Maximum Displacement 0.467588 0.001800 NO RMS Displacement 0.103582 0.001200 NO Predicted change in Energy=-1.085435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004620 -0.132294 -0.006451 2 8 0 0.000942 -0.126737 1.433161 3 6 0 1.184831 0.021457 2.017762 4 6 0 1.074515 0.091127 3.515764 5 6 0 0.517704 1.157554 4.179783 6 6 0 0.436256 1.225161 5.548566 7 6 0 0.968514 0.201679 6.298957 8 6 0 1.555482 -0.876251 5.675587 9 6 0 1.578814 -0.912730 4.302484 10 7 0 2.112833 -2.132614 3.647569 11 8 0 1.503608 -2.537245 2.675512 12 8 0 3.089074 -2.668383 4.138001 13 1 0 1.988997 -1.696842 6.238245 14 1 0 0.927901 0.244397 7.382701 15 1 0 -0.034704 2.089647 6.006737 16 7 0 0.027580 2.322462 3.419472 17 8 0 0.662642 2.628111 2.432204 18 8 0 -0.810504 3.004655 3.970750 19 8 0 2.235947 0.063760 1.458383 20 1 0 -1.029720 -0.285825 -0.315574 21 1 0 0.381705 0.830918 -0.364207 22 1 0 0.645831 -0.941204 -0.367311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439627 0.000000 3 C 2.348186 1.328651 0.000000 4 C 3.687898 2.353139 1.503674 0.000000 5 C 4.410388 3.075773 2.531819 1.374127 0.000000 6 C 5.734737 4.353584 3.804714 2.413647 1.372870 7 C 6.387394 4.971924 4.290444 2.787404 2.368085 8 C 5.936683 4.580016 3.784567 2.414950 2.729611 9 C 4.653395 3.367563 2.499577 1.371486 2.329611 10 N 4.668802 3.658857 2.856131 2.457743 3.694982 11 O 3.901753 3.100321 2.661054 2.792576 4.109303 12 O 5.755179 4.828321 3.918775 3.472826 4.609933 13 H 6.736601 5.431982 4.627279 3.383048 3.814387 14 H 7.456133 6.032746 5.375713 3.872750 3.355712 15 H 6.410694 5.082443 4.655813 3.380739 2.124079 16 N 4.214653 3.153524 2.932344 2.466617 1.474891 17 O 3.741640 3.004184 2.690555 2.789270 2.288575 18 O 5.130594 4.111376 4.085950 3.499850 2.284647 19 O 2.676378 2.243251 1.191444 2.362729 3.399230 20 H 1.090406 2.036086 3.231580 4.387374 4.968511 21 H 1.094513 2.071862 2.640835 4.010168 4.557744 22 H 1.093484 2.078687 2.627891 4.040762 5.009717 6 7 8 9 10 6 C 0.000000 7 C 1.376190 0.000000 8 C 2.384267 1.376610 0.000000 9 C 2.725570 2.366490 1.373786 0.000000 10 N 4.207059 3.713253 2.449887 1.483984 0.000000 11 O 4.852769 4.573552 3.429583 2.300379 1.216460 12 O 4.918009 4.171782 2.815637 2.321693 1.216807 13 H 3.380052 2.156259 1.085305 2.128439 2.629987 14 H 2.137209 1.085346 2.136340 3.354157 4.583171 15 H 1.085846 2.157837 3.381553 3.810798 5.291982 16 N 2.429842 3.697906 4.201940 3.694929 4.924226 17 O 3.425089 4.575249 4.857700 4.107903 5.122955 18 O 2.685241 4.054889 4.854461 4.600520 5.919618 19 O 4.617070 5.005653 4.373953 3.078030 3.103507 20 H 6.230595 6.926949 6.551785 5.340779 5.384493 21 H 5.926153 6.718485 6.385240 5.123610 5.279552 22 H 6.303544 6.771222 6.111326 4.762169 4.437434 11 12 13 14 15 11 O 0.000000 12 O 2.160966 0.000000 13 H 3.692553 2.562243 0.000000 14 H 5.497872 4.866522 2.490806 0.000000 15 H 5.905217 5.990744 4.299588 2.494962 0.000000 16 N 5.133116 5.898945 5.286533 4.564659 2.598465 17 O 5.239019 6.070433 5.911884 5.500897 3.681510 18 O 6.143728 6.886075 5.923074 4.720433 2.363122 19 O 2.963604 3.920814 5.099783 6.069692 5.472440 20 H 4.520313 6.517313 7.352289 7.960958 6.826751 21 H 4.673657 6.312276 7.250195 7.788255 6.507436 22 H 3.541455 5.408366 6.782953 7.845248 7.090675 16 17 18 19 20 16 N 0.000000 17 O 1.213022 0.000000 18 O 1.213128 2.163115 0.000000 19 O 3.718129 3.162200 4.923587 0.000000 20 H 4.676709 4.348034 5.408131 3.732789 0.000000 21 H 4.082442 3.335978 4.993831 2.710826 1.800444 22 H 5.037209 4.536252 6.042308 2.621371 1.799907 21 22 21 H 0.000000 22 H 1.791700 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.820594 3.324962 -0.644713 2 8 0 -0.589642 1.911137 -0.787144 3 6 0 -0.078243 1.295090 0.273172 4 6 0 0.057373 -0.187076 0.059104 5 6 0 -1.019633 -1.036648 -0.021603 6 6 0 -0.890262 -2.391946 -0.198249 7 6 0 0.371316 -2.938389 -0.259235 8 6 0 1.478929 -2.126858 -0.160918 9 6 0 1.294966 -0.772606 -0.021469 10 7 0 2.496902 0.097722 -0.030835 11 8 0 2.409543 1.136419 -0.657934 12 8 0 3.494130 -0.292332 0.547104 13 1 0 2.487099 -2.526803 -0.199967 14 1 0 0.494154 -4.009663 -0.382753 15 1 0 -1.785544 -3.001793 -0.273184 16 7 0 -2.386885 -0.508080 0.141306 17 8 0 -2.524506 0.394734 0.939686 18 8 0 -3.276517 -1.170034 -0.350681 19 8 0 0.275795 1.823583 1.280590 20 1 0 -1.213138 3.669925 -1.601737 21 1 0 -1.546753 3.486946 0.158041 22 1 0 0.120515 3.826655 -0.403208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7139262 0.5596939 0.3458249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1143.2430590497 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.39D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.99D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998798 -0.006139 0.009908 0.047610 Ang= -5.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042473955 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0031 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 0.004979250 0.000816758 0.001734800 2 8 -0.004098699 0.003663535 0.003310170 3 6 -0.002826394 -0.003043353 -0.010205585 4 6 -0.003394426 0.000031747 -0.011565362 5 6 -0.008561382 0.002603746 -0.007129342 6 6 -0.005964972 0.009440797 0.006833348 7 6 -0.000041628 0.000309195 0.012846120 8 6 0.006373668 -0.009287446 0.005134400 9 6 0.007557083 -0.014702056 -0.002662528 10 7 0.003131077 -0.009772691 -0.003104227 11 8 0.004103641 0.004866194 0.006554468 12 8 -0.010196311 0.008851797 -0.000406910 13 1 -0.000862903 0.001445365 -0.001591909 14 1 0.000001994 -0.000014647 -0.002482181 15 1 0.001710404 -0.002758799 -0.001188611 16 7 0.019649218 0.017340735 0.018098317 17 8 -0.011035256 -0.006263264 -0.006024000 18 8 -0.005815543 -0.004534070 -0.010505239 19 8 0.005133090 0.001392950 -0.001743236 20 1 0.003181831 0.000495696 0.002778385 21 1 -0.001174443 -0.003351410 0.000405252 22 1 -0.001849298 0.002469220 0.000913871 ------------------------------------------------------------------- Cartesian Forces: Max 0.019649218 RMS 0.006843113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014904245 RMS 0.004980046 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.74D-03 DEPred=-1.09D-02 R= 4.37D-01 Trust test= 4.37D-01 RLast= 5.64D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00605 0.00636 0.01278 0.01349 Eigenvalues --- 0.01486 0.01541 0.01653 0.01869 0.02037 Eigenvalues --- 0.02079 0.02092 0.02100 0.02114 0.02285 Eigenvalues --- 0.02904 0.10451 0.10699 0.11822 0.15929 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16070 Eigenvalues --- 0.22084 0.23344 0.23650 0.24853 0.24894 Eigenvalues --- 0.24976 0.24985 0.24993 0.24994 0.25000 Eigenvalues --- 0.25000 0.25074 0.27087 0.29732 0.34283 Eigenvalues --- 0.34610 0.35733 0.36063 0.36400 0.36644 Eigenvalues --- 0.36815 0.36881 0.40782 0.41487 0.41618 Eigenvalues --- 0.43773 0.45044 0.45663 0.45976 0.62964 Eigenvalues --- 0.99383 1.01981 1.02612 1.02674 1.05368 RFO step: Lambda=-7.07737507D-03 EMin= 4.40435553D-03 Quartic linear search produced a step of -0.35645. Iteration 1 RMS(Cart)= 0.07474284 RMS(Int)= 0.00939889 Iteration 2 RMS(Cart)= 0.01139634 RMS(Int)= 0.00378515 Iteration 3 RMS(Cart)= 0.00029068 RMS(Int)= 0.00377677 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00377677 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00377677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72050 -0.00584 -0.00304 0.00281 -0.00023 2.72027 R2 2.06057 -0.00386 -0.00402 0.00722 0.00320 2.06376 R3 2.06833 -0.00349 -0.00421 0.00811 0.00390 2.07223 R4 2.06639 -0.00323 -0.00411 0.00812 0.00401 2.07039 R5 2.51079 -0.00535 -0.00441 0.00904 0.00463 2.51542 R6 2.84153 0.00291 0.00481 -0.00894 -0.00413 2.83740 R7 2.25150 0.00539 0.00199 -0.00366 -0.00167 2.24984 R8 2.59672 0.01141 0.00736 -0.00971 -0.00234 2.59439 R9 2.59173 0.01490 0.00737 -0.00637 0.00101 2.59275 R10 2.59435 0.01120 0.00643 -0.00860 -0.00217 2.59218 R11 2.78714 0.00342 0.00084 0.00142 0.00225 2.78939 R12 2.60062 0.01041 0.00678 -0.01089 -0.00413 2.59650 R13 2.05195 -0.00345 -0.00375 0.00702 0.00327 2.05522 R14 2.60142 0.01019 0.00720 -0.01221 -0.00502 2.59640 R15 2.05101 -0.00248 -0.00352 0.00730 0.00378 2.05479 R16 2.59608 0.00826 0.00570 -0.00910 -0.00339 2.59269 R17 2.05093 -0.00226 -0.00372 0.00823 0.00451 2.05544 R18 2.80432 -0.00564 -0.00071 -0.00364 -0.00436 2.79997 R19 2.29878 -0.00890 -0.00323 0.00559 0.00236 2.30114 R20 2.29943 -0.01225 -0.00307 0.00409 0.00102 2.30046 R21 2.29228 -0.00246 -0.00198 0.00435 0.00237 2.29465 R22 2.29248 -0.00330 -0.00197 0.00419 0.00222 2.29470 A1 1.85627 -0.00309 -0.00266 -0.00006 -0.00273 1.85354 A2 1.90111 0.00168 0.00340 -0.00547 -0.00207 1.89904 A3 1.91172 0.00051 0.00253 -0.00585 -0.00332 1.90841 A4 1.93698 0.00047 -0.00068 0.00277 0.00209 1.93907 A5 1.93749 0.00066 -0.00019 0.00162 0.00142 1.93891 A6 1.91890 -0.00026 -0.00224 0.00641 0.00418 1.92308 A7 2.02433 -0.00942 -0.00520 -0.00011 -0.00531 2.01902 A8 1.95858 -0.00602 -0.00857 0.01549 0.00655 1.96513 A9 2.19381 0.00418 0.00552 -0.00909 -0.00393 2.18987 A10 2.13035 0.00193 0.00310 -0.00503 -0.00230 2.12804 A11 2.14968 -0.00390 0.00227 -0.01268 -0.01044 2.13924 A12 2.10665 0.00453 -0.00116 0.01142 0.01022 2.11687 A13 2.02623 -0.00064 -0.00101 0.00068 -0.00032 2.02591 A14 2.14605 -0.00021 0.00105 -0.00239 -0.00134 2.14471 A15 2.09268 -0.00433 -0.00374 0.00579 0.00202 2.09470 A16 2.04357 0.00457 0.00219 -0.00222 -0.00006 2.04351 A17 2.07610 0.00011 -0.00064 0.00249 0.00186 2.07796 A18 2.07788 0.00025 -0.00029 0.00109 0.00080 2.07868 A19 2.12913 -0.00035 0.00086 -0.00345 -0.00260 2.12653 A20 2.09479 0.00035 0.00008 -0.00085 -0.00077 2.09403 A21 2.09522 -0.00028 0.00002 -0.00008 -0.00006 2.09516 A22 2.09317 -0.00007 -0.00010 0.00093 0.00083 2.09400 A23 2.07218 0.00090 0.00025 0.00140 0.00167 2.07385 A24 2.12657 0.00007 0.00112 -0.00315 -0.00204 2.12453 A25 2.08439 -0.00097 -0.00145 0.00187 0.00041 2.08481 A26 2.15036 -0.00050 0.00031 -0.00146 -0.00116 2.14920 A27 2.07242 0.00456 0.00077 0.00773 0.00844 2.08087 A28 2.05900 -0.00402 -0.00138 -0.00506 -0.00650 2.05250 A29 2.03294 0.00184 -0.00465 0.00109 0.00087 2.03381 A30 2.06324 -0.00740 -0.00693 -0.01119 -0.01369 2.04955 A31 2.18636 0.00556 -0.00413 0.00175 0.00212 2.18848 A32 2.03153 0.00260 0.00250 0.02356 0.00531 2.03683 A33 2.02581 0.00843 0.00474 0.02269 0.00666 2.03247 A34 2.20166 -0.00502 0.00002 0.01805 -0.00309 2.19857 D1 3.11797 -0.00011 -0.00056 0.00157 0.00102 3.11899 D2 -1.07645 -0.00040 -0.00106 0.00191 0.00086 -1.07559 D3 1.02289 0.00062 -0.00015 0.00285 0.00269 1.02558 D4 3.08667 -0.00070 0.00509 -0.03239 -0.02727 3.05940 D5 -0.08706 0.00228 0.00714 0.01579 0.02290 -0.06416 D6 -1.21662 0.00283 0.05673 -0.04365 0.01308 -1.20354 D7 1.96447 0.00333 0.05275 -0.02524 0.02753 1.99200 D8 1.95576 -0.00008 0.05471 -0.08971 -0.03502 1.92074 D9 -1.14633 0.00042 0.05073 -0.07130 -0.02057 -1.16690 D10 -3.12502 0.00094 0.00092 0.01223 0.01311 -3.11191 D11 -0.02988 0.00158 -0.00907 0.04319 0.03405 0.00417 D12 -0.02124 0.00057 0.00473 -0.00515 -0.00040 -0.02163 D13 3.07390 0.00121 -0.00526 0.02581 0.02054 3.09444 D14 3.09341 -0.00093 0.00039 -0.01520 -0.01490 3.07850 D15 -0.10622 -0.00026 -0.00521 0.00961 0.00440 -0.10183 D16 -0.01137 -0.00038 -0.00337 0.00227 -0.00110 -0.01248 D17 3.07218 0.00029 -0.00898 0.02708 0.01819 3.09038 D18 0.03425 -0.00036 -0.00375 0.00663 0.00287 0.03712 D19 -3.12052 -0.00018 -0.00764 0.01757 0.00994 -3.11058 D20 -3.06211 -0.00076 0.00622 -0.02371 -0.01754 -3.07965 D21 0.06630 -0.00058 0.00233 -0.01277 -0.01047 0.05583 D22 -0.62098 0.01410 0.05365 0.17138 0.22321 -0.39777 D23 2.74045 -0.01206 -0.05606 -0.11820 -0.17243 2.56802 D24 2.47684 0.01459 0.04421 0.20054 0.24291 2.71975 D25 -0.44492 -0.01157 -0.06551 -0.08905 -0.15273 -0.59764 D26 -0.01454 -0.00008 0.00116 -0.00495 -0.00380 -0.01834 D27 3.12477 0.00006 0.00122 -0.00289 -0.00166 3.12312 D28 3.14064 -0.00026 0.00518 -0.01626 -0.01110 3.12954 D29 -0.00323 -0.00012 0.00524 -0.01420 -0.00896 -0.01219 D30 -0.01594 0.00022 0.00014 0.00211 0.00228 -0.01367 D31 3.13581 -0.00005 0.00506 -0.01230 -0.00722 3.12860 D32 3.12792 0.00008 0.00008 0.00006 0.00014 3.12806 D33 -0.00351 -0.00019 0.00500 -0.01436 -0.00935 -0.01286 D34 0.02974 0.00000 0.00105 -0.00082 0.00020 0.02994 D35 -3.05424 -0.00093 0.00653 -0.02585 -0.01926 -3.07350 D36 -3.12177 0.00027 -0.00371 0.01320 0.00946 -3.11230 D37 0.07744 -0.00066 0.00177 -0.01183 -0.01000 0.06744 D38 -0.67350 0.00078 0.05047 -0.08226 -0.03214 -0.70564 D39 2.50471 0.00057 -0.07013 0.15353 0.08372 2.58843 D40 2.41312 0.00152 0.04522 -0.05866 -0.01376 2.39936 D41 -0.69187 0.00131 -0.07537 0.17712 0.10210 -0.58977 Item Value Threshold Converged? Maximum Force 0.014904 0.000450 NO RMS Force 0.004980 0.000300 NO Maximum Displacement 0.328495 0.001800 NO RMS Displacement 0.080656 0.001200 NO Predicted change in Energy=-6.429294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016215 -0.052461 -0.006975 2 8 0 0.001806 -0.092958 1.431888 3 6 0 1.189327 0.012790 2.023871 4 6 0 1.084312 0.075889 3.520353 5 6 0 0.548362 1.154804 4.178781 6 6 0 0.480163 1.233898 5.546521 7 6 0 1.006466 0.213338 6.301078 8 6 0 1.571095 -0.876401 5.683492 9 6 0 1.581757 -0.927848 4.312506 10 7 0 2.116872 -2.154037 3.675730 11 8 0 1.494936 -2.587866 2.722940 12 8 0 3.030897 -2.726181 4.240661 13 1 0 2.006608 -1.694531 6.252763 14 1 0 0.976532 0.267597 7.386658 15 1 0 0.016333 2.105031 6.003475 16 7 0 0.042630 2.310733 3.412694 17 8 0 0.488810 2.460883 2.293390 18 8 0 -0.907418 2.899976 3.886752 19 8 0 2.237864 0.073028 1.463177 20 1 0 -1.021263 -0.174069 -0.325608 21 1 0 0.417284 0.915879 -0.329379 22 1 0 0.643281 -0.866688 -0.386673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439505 0.000000 3 C 2.346228 1.331102 0.000000 4 C 3.687730 2.358392 1.501488 0.000000 5 C 4.388761 3.066114 2.521640 1.372891 0.000000 6 C 5.719378 4.349663 3.795139 2.410672 1.371721 7 C 6.390836 4.981182 4.285809 2.785208 2.366509 8 C 5.956337 4.599194 3.785397 2.413086 2.726891 9 C 4.677087 3.389874 2.505324 1.372022 2.328782 10 N 4.731986 3.708959 2.878214 2.462293 3.696175 11 O 4.008408 3.181324 2.710259 2.810705 4.125900 12 O 5.854869 4.898822 3.975864 3.487066 4.607478 13 H 6.770700 5.461237 4.633187 3.383945 3.814000 14 H 7.462604 6.044781 5.373053 3.872556 3.355733 15 H 6.385944 5.072551 4.646572 3.379925 2.124969 16 N 4.156864 3.114962 2.919638 2.468040 1.476084 17 O 3.439756 2.738879 2.560571 2.747409 2.294360 18 O 4.973036 3.976266 4.025234 3.475156 2.291332 19 O 2.666987 2.242428 1.190561 2.358530 3.376264 20 H 1.092097 2.035201 3.231358 4.391736 4.951681 21 H 1.096578 2.071820 2.636173 3.996367 4.516389 22 H 1.095604 2.077815 2.623428 4.043243 4.993878 6 7 8 9 10 6 C 0.000000 7 C 1.374007 0.000000 8 C 2.379550 1.373954 0.000000 9 C 2.722029 2.363828 1.371992 0.000000 10 N 4.201997 3.705391 2.441585 1.481679 0.000000 11 O 4.858832 4.570384 3.420494 2.299982 1.217710 12 O 4.888122 4.121215 2.763054 2.310665 1.217349 13 H 3.377056 2.154666 1.087694 2.129061 2.620001 14 H 2.136873 1.087348 2.136121 3.353475 4.575552 15 H 1.087575 2.155791 3.377664 3.808974 5.288697 16 N 2.429861 3.697405 4.201256 3.696887 4.930095 17 O 3.476841 4.623958 4.878688 4.093269 5.085167 18 O 2.730573 4.087780 4.861309 4.585792 5.893547 19 O 4.594652 4.994128 4.376878 3.090454 3.141632 20 H 6.222423 6.940802 6.582012 5.371778 5.457001 21 H 5.884835 6.693554 6.379512 5.128589 5.324836 22 H 6.296178 6.784127 6.140671 4.792365 4.509086 11 12 13 14 15 11 O 0.000000 12 O 2.163742 0.000000 13 H 3.676888 2.482342 0.000000 14 H 5.492966 4.804209 2.489322 0.000000 15 H 5.913667 5.961184 4.296512 2.492257 0.000000 16 N 5.155698 5.914877 5.288227 4.564972 2.599067 17 O 5.165913 6.095875 5.936987 5.566844 3.756940 18 O 6.102636 6.876715 5.932879 4.767393 2.442492 19 O 3.036330 4.022299 5.110566 6.059410 5.447802 20 H 4.631557 6.616954 7.399647 7.979054 6.806482 21 H 4.770138 6.401628 7.257051 7.763392 6.455996 22 H 3.654787 5.529073 6.828331 7.862719 7.075180 16 17 18 19 20 16 N 0.000000 17 O 1.214275 0.000000 18 O 1.214302 2.163576 0.000000 19 O 3.691475 3.074132 4.874233 0.000000 20 H 4.613135 4.010293 5.216003 3.725952 0.000000 21 H 4.011121 3.044843 4.844299 2.690383 1.804833 22 H 4.989186 4.275433 5.903777 2.616812 1.803928 21 22 21 H 0.000000 22 H 1.797749 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455425 3.099031 -0.577861 2 8 0 -0.954058 1.760636 -0.749632 3 6 0 -0.295070 1.253650 0.289854 4 6 0 0.098112 -0.180165 0.079972 5 6 0 -0.820317 -1.199726 0.037403 6 6 0 -0.465696 -2.515426 -0.120059 7 6 0 0.866485 -2.842904 -0.197173 8 6 0 1.820588 -1.856008 -0.138229 9 6 0 1.415483 -0.550658 -0.018579 10 7 0 2.461769 0.498094 -0.046434 11 8 0 2.215754 1.494527 -0.701732 12 8 0 3.542436 0.225275 0.443123 13 1 0 2.883084 -2.084118 -0.184557 14 1 0 1.166173 -3.882592 -0.304691 15 1 0 -1.246305 -3.270736 -0.174603 16 7 0 -2.258075 -0.905533 0.195920 17 8 0 -2.543970 0.126605 0.768125 18 8 0 -3.026694 -1.616579 -0.419034 19 8 0 -0.043425 1.834393 1.298243 20 1 0 -1.941610 3.365369 -1.518799 21 1 0 -2.172083 3.104272 0.252114 22 1 0 -0.620430 3.774253 -0.360587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7235572 0.5607562 0.3454552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1145.3460427227 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.32D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.00D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996651 0.002378 -0.001989 -0.081720 Ang= 9.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.041896406 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0031 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 0.004649569 0.000375134 0.001942121 2 8 -0.001429923 -0.002113889 0.004638573 3 6 -0.006878357 0.000968704 -0.012808284 4 6 -0.002966056 -0.000556874 -0.012619961 5 6 0.000329823 0.015321690 0.000726173 6 6 -0.006108856 0.011667446 0.007998473 7 6 -0.001723711 0.001597615 0.016491761 8 6 0.008513553 -0.012079614 0.007120596 9 6 0.009602172 -0.010561437 -0.005966287 10 7 -0.009509197 -0.020042628 0.008330358 11 8 0.009210237 0.009592136 0.002864336 12 8 -0.005044590 0.010895340 -0.007199358 13 1 -0.001722935 0.002655270 -0.002698883 14 1 0.000015616 -0.000275408 -0.003864445 15 1 0.002117555 -0.002927921 -0.001778874 16 7 -0.021883639 -0.019509141 -0.016705674 17 8 0.003779030 0.010173130 0.009620783 18 8 0.011020522 0.006523623 0.002047142 19 8 0.008034483 -0.001697452 -0.002214640 20 1 0.004263438 0.000574385 0.002825389 21 1 -0.001598717 -0.004482489 0.000506511 22 1 -0.002670018 0.003902379 0.000744190 ------------------------------------------------------------------- Cartesian Forces: Max 0.021883639 RMS 0.008114558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017144778 RMS 0.005492027 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 5.78D-04 DEPred=-6.43D-03 R=-8.98D-02 Trust test=-8.98D-02 RLast= 4.35D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52451. Iteration 1 RMS(Cart)= 0.04192200 RMS(Int)= 0.00249311 Iteration 2 RMS(Cart)= 0.00240378 RMS(Int)= 0.00114580 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00114578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72027 -0.00596 0.00012 0.00000 0.00012 2.72039 R2 2.06376 -0.00494 -0.00168 0.00000 -0.00168 2.06209 R3 2.07223 -0.00468 -0.00205 0.00000 -0.00205 2.07019 R4 2.07039 -0.00469 -0.00210 0.00000 -0.00210 2.06829 R5 2.51542 -0.00747 -0.00243 0.00000 -0.00243 2.51299 R6 2.83740 0.00476 0.00217 0.00000 0.00217 2.83957 R7 2.24984 0.00803 0.00087 0.00000 0.00087 2.25071 R8 2.59439 0.01714 0.00123 0.00000 0.00122 2.59561 R9 2.59275 0.01377 -0.00053 0.00000 -0.00053 2.59221 R10 2.59218 0.01337 0.00114 0.00000 0.00114 2.59332 R11 2.78939 0.00283 -0.00118 0.00000 -0.00118 2.78821 R12 2.59650 0.01164 0.00216 0.00000 0.00217 2.59866 R13 2.05522 -0.00400 -0.00171 0.00000 -0.00171 2.05350 R14 2.59640 0.01243 0.00263 0.00000 0.00263 2.59903 R15 2.05479 -0.00387 -0.00198 0.00000 -0.00198 2.05281 R16 2.59269 0.00988 0.00178 0.00000 0.00178 2.59447 R17 2.05544 -0.00410 -0.00237 0.00000 -0.00237 2.05308 R18 2.79997 -0.00400 0.00228 0.00000 0.00228 2.80225 R19 2.30114 -0.01036 -0.00124 0.00000 -0.00124 2.29990 R20 2.30046 -0.01225 -0.00054 0.00000 -0.00054 2.29992 R21 2.29465 -0.00623 -0.00124 0.00000 -0.00124 2.29341 R22 2.29470 -0.00466 -0.00116 0.00000 -0.00116 2.29353 A1 1.85354 -0.00276 0.00143 0.00000 0.00143 1.85497 A2 1.89904 0.00152 0.00109 0.00000 0.00109 1.90013 A3 1.90841 0.00167 0.00174 0.00000 0.00174 1.91015 A4 1.93907 0.00017 -0.00110 0.00000 -0.00109 1.93798 A5 1.93891 0.00029 -0.00075 0.00000 -0.00074 1.93816 A6 1.92308 -0.00087 -0.00219 0.00000 -0.00219 1.92089 A7 2.01902 -0.00829 0.00278 0.00000 0.00278 2.02181 A8 1.96513 -0.00679 -0.00344 0.00000 -0.00334 1.96178 A9 2.18987 0.00530 0.00206 0.00000 0.00216 2.19203 A10 2.12804 0.00153 0.00121 0.00000 0.00130 2.12934 A11 2.13924 0.00664 0.00548 0.00000 0.00549 2.14473 A12 2.11687 -0.00493 -0.00536 0.00000 -0.00535 2.11152 A13 2.02591 -0.00168 0.00017 0.00000 0.00016 2.02607 A14 2.14471 -0.00168 0.00070 0.00000 0.00071 2.14542 A15 2.09470 0.00405 -0.00106 0.00000 -0.00104 2.09366 A16 2.04351 -0.00237 0.00003 0.00000 0.00005 2.04356 A17 2.07796 0.00148 -0.00097 0.00000 -0.00098 2.07698 A18 2.07868 -0.00085 -0.00042 0.00000 -0.00042 2.07826 A19 2.12653 -0.00063 0.00136 0.00000 0.00137 2.12790 A20 2.09403 -0.00016 0.00040 0.00000 0.00040 2.09443 A21 2.09516 0.00012 0.00003 0.00000 0.00003 2.09520 A22 2.09400 0.00003 -0.00044 0.00000 -0.00043 2.09356 A23 2.07385 0.00010 -0.00087 0.00000 -0.00088 2.07297 A24 2.12453 0.00063 0.00107 0.00000 0.00107 2.12560 A25 2.08481 -0.00073 -0.00022 0.00000 -0.00021 2.08460 A26 2.14920 0.00193 0.00061 0.00000 0.00061 2.14981 A27 2.08087 -0.00135 -0.00443 0.00000 -0.00441 2.07645 A28 2.05250 -0.00058 0.00341 0.00000 0.00343 2.05593 A29 2.03381 0.00044 -0.00046 0.00000 0.00009 2.03390 A30 2.04955 -0.00187 0.00718 0.00000 0.00773 2.05728 A31 2.18848 0.00361 -0.00111 0.00000 -0.00056 2.18792 A32 2.03683 0.00721 -0.00278 0.00000 0.00371 2.04054 A33 2.03247 0.00170 -0.00350 0.00000 0.00299 2.03546 A34 2.19857 -0.00437 0.00162 0.00000 0.00811 2.20668 D1 3.11899 0.00014 -0.00053 0.00000 -0.00053 3.11845 D2 -1.07559 -0.00039 -0.00045 0.00000 -0.00045 -1.07604 D3 1.02558 0.00048 -0.00141 0.00000 -0.00141 1.02417 D4 3.05940 0.00134 0.01430 0.00000 0.01430 3.07370 D5 -0.06416 -0.00153 -0.01201 0.00000 -0.01201 -0.07616 D6 -1.20354 -0.00129 -0.00686 0.00000 -0.00686 -1.21040 D7 1.99200 -0.00172 -0.01444 0.00000 -0.01444 1.97755 D8 1.92074 0.00152 0.01837 0.00000 0.01837 1.93912 D9 -1.16690 0.00108 0.01079 0.00000 0.01079 -1.15611 D10 -3.11191 -0.00009 -0.00688 0.00000 -0.00686 -3.11877 D11 0.00417 0.00000 -0.01786 0.00000 -0.01785 -0.01368 D12 -0.02163 0.00021 0.00021 0.00000 0.00020 -0.02143 D13 3.09444 0.00030 -0.01077 0.00000 -0.01078 3.08366 D14 3.07850 0.00053 0.00782 0.00000 0.00784 3.08634 D15 -0.10183 0.00044 -0.00231 0.00000 -0.00230 -0.10413 D16 -0.01248 -0.00013 0.00058 0.00000 0.00058 -0.01190 D17 3.09038 -0.00022 -0.00954 0.00000 -0.00956 3.08081 D18 0.03712 -0.00025 -0.00150 0.00000 -0.00150 0.03562 D19 -3.11058 -0.00021 -0.00521 0.00000 -0.00521 -3.11579 D20 -3.07965 -0.00043 0.00920 0.00000 0.00920 -3.07045 D21 0.05583 -0.00039 0.00549 0.00000 0.00549 0.06132 D22 -0.39777 -0.01284 -0.11707 0.00000 -0.11717 -0.51494 D23 2.56802 0.01247 0.09044 0.00000 0.09055 2.65857 D24 2.71975 -0.01274 -0.12741 0.00000 -0.12752 2.59224 D25 -0.59764 0.01257 0.08011 0.00000 0.08021 -0.51744 D26 -0.01834 0.00021 0.00199 0.00000 0.00199 -0.01635 D27 3.12312 0.00016 0.00087 0.00000 0.00087 3.12398 D28 3.12954 0.00016 0.00582 0.00000 0.00582 3.13536 D29 -0.01219 0.00011 0.00470 0.00000 0.00470 -0.00749 D30 -0.01367 -0.00019 -0.00120 0.00000 -0.00120 -0.01487 D31 3.12860 0.00012 0.00379 0.00000 0.00378 3.13237 D32 3.12806 -0.00013 -0.00007 0.00000 -0.00008 3.12798 D33 -0.01286 0.00017 0.00491 0.00000 0.00490 -0.00796 D34 0.02994 0.00015 -0.00011 0.00000 -0.00010 0.02984 D35 -3.07350 0.00026 0.01010 0.00000 0.01009 -3.06341 D36 -3.11230 -0.00015 -0.00496 0.00000 -0.00496 -3.11726 D37 0.06744 -0.00004 0.00525 0.00000 0.00523 0.07267 D38 -0.70564 0.00872 0.01686 0.00000 0.01684 -0.68880 D39 2.58843 -0.00620 -0.04391 0.00000 -0.04388 2.54454 D40 2.39936 0.00869 0.00722 0.00000 0.00719 2.40655 D41 -0.58977 -0.00623 -0.05355 0.00000 -0.05353 -0.64330 Item Value Threshold Converged? Maximum Force 0.017145 0.000450 NO RMS Force 0.005492 0.000300 NO Maximum Displacement 0.175082 0.001800 NO RMS Displacement 0.042323 0.001200 NO Predicted change in Energy=-2.659812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009833 -0.094163 -0.006430 2 8 0 0.001252 -0.110901 1.433017 3 6 0 1.186997 0.017137 2.021258 4 6 0 1.079277 0.083384 3.518561 5 6 0 0.532260 1.155601 4.180172 6 6 0 0.457111 1.228432 5.548500 7 6 0 0.986664 0.206251 6.300674 8 6 0 1.563141 -0.877156 5.679799 9 6 0 1.580445 -0.920520 4.307661 10 7 0 2.115115 -2.143259 3.661137 11 8 0 1.500246 -2.562237 2.698008 12 8 0 3.062768 -2.697008 4.187026 13 1 0 1.997700 -1.696632 6.245461 14 1 0 0.951121 0.254264 7.385328 15 1 0 -0.010563 2.095945 6.006266 16 7 0 0.034583 2.316308 3.417247 17 8 0 0.580501 2.553532 2.359625 18 8 0 -0.858932 2.959961 3.927518 19 8 0 2.236831 0.068169 1.461093 20 1 0 -1.026089 -0.232607 -0.320179 21 1 0 0.398199 0.871835 -0.347207 22 1 0 0.644408 -0.905532 -0.376441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439569 0.000000 3 C 2.347258 1.329816 0.000000 4 C 3.687925 2.355712 1.502635 0.000000 5 C 4.400281 3.071296 2.526993 1.373538 0.000000 6 C 5.727701 4.351876 3.800185 2.412235 1.372324 7 C 6.389367 4.976516 4.288275 2.786364 2.367336 8 C 5.946347 4.589314 3.784993 2.414066 2.728315 9 C 4.664875 3.378300 2.502327 1.371739 2.329211 10 N 4.699154 3.682853 2.866691 2.459924 3.695579 11 O 3.953062 3.139463 2.685011 2.801755 4.117782 12 O 5.803472 4.862653 3.946601 3.480181 4.609351 13 H 6.753196 5.446096 4.630134 3.383480 3.814206 14 H 7.459592 6.038676 5.374488 3.872662 3.355723 15 H 6.399179 5.077885 4.651438 3.380359 2.124505 16 N 4.187188 3.135224 2.926266 2.467306 1.475458 17 O 3.596410 2.879815 2.629758 2.773724 2.295851 18 O 5.055529 4.048784 4.059540 3.492649 2.292371 19 O 2.671983 2.242914 1.191024 2.360792 3.388431 20 H 1.091210 2.035667 3.231478 4.389572 4.960719 21 H 1.095495 2.071843 2.638624 4.003709 4.538244 22 H 1.094492 2.078274 2.625772 4.042042 5.002356 6 7 8 9 10 6 C 0.000000 7 C 1.375153 0.000000 8 C 2.382025 1.375348 0.000000 9 C 2.723886 2.365226 1.372933 0.000000 10 N 4.204690 3.709550 2.445954 1.482888 0.000000 11 O 4.856192 4.572471 3.425570 2.300575 1.217055 12 O 4.904298 4.148087 2.790898 2.316840 1.217064 13 H 3.378634 2.155506 1.086441 2.128737 2.625261 14 H 2.137051 1.086298 2.136237 3.353834 4.579585 15 H 1.086668 2.156868 3.379712 3.809937 5.290462 16 N 2.429865 3.697695 4.201648 3.695887 4.927051 17 O 3.455437 4.605059 4.874296 4.106552 5.109679 18 O 2.712516 4.076888 4.864195 4.599261 5.912594 19 O 4.606572 5.000353 4.375498 3.084039 3.121766 20 H 6.227031 6.933936 6.566529 5.355758 5.419283 21 H 5.906776 6.706983 6.382857 5.126210 5.301453 22 H 6.300302 6.777689 6.125596 4.776735 4.471798 11 12 13 14 15 11 O 0.000000 12 O 2.162595 0.000000 13 H 3.685262 2.524337 0.000000 14 H 5.495924 4.837168 2.490104 0.000000 15 H 5.909802 5.977240 4.298136 2.493679 0.000000 16 N 5.144480 5.907267 5.287372 4.564837 2.598772 17 O 5.208793 6.088450 5.930604 5.539105 3.722464 18 O 6.129607 6.888278 5.934396 4.749056 2.405711 19 O 2.998592 3.969773 5.105084 6.065002 5.460883 20 H 4.573729 6.565587 7.375249 7.970022 6.817430 21 H 4.720242 6.355772 7.253875 7.776839 6.483221 22 H 3.595743 5.466543 6.804912 7.853933 7.083558 16 17 18 19 20 16 N 0.000000 17 O 1.213618 0.000000 18 O 1.213686 2.166897 0.000000 19 O 3.705477 3.118944 4.901985 0.000000 20 H 4.646542 4.186293 5.316330 3.729617 0.000000 21 H 4.048436 3.191908 4.920765 2.701184 1.802531 22 H 5.014400 4.410812 5.977134 2.619243 1.801820 21 22 21 H 0.000000 22 H 1.794576 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150101 3.224359 -0.614599 2 8 0 -0.778673 1.842292 -0.770452 3 6 0 -0.190670 1.278062 0.280410 4 6 0 0.078817 -0.184979 0.068753 5 6 0 -0.919932 -1.125826 0.006198 6 6 0 -0.673315 -2.465413 -0.161019 7 6 0 0.629551 -2.900055 -0.229373 8 6 0 1.661679 -1.994538 -0.149783 9 6 0 1.362265 -0.660946 -0.020055 10 7 0 2.487023 0.305256 -0.038221 11 8 0 2.316682 1.325942 -0.678849 12 8 0 3.528612 -0.023883 0.498441 13 1 0 2.701446 -2.306708 -0.192058 14 1 0 0.844430 -3.958586 -0.345053 15 1 0 -1.512462 -3.152741 -0.226279 16 7 0 -2.328476 -0.716904 0.166702 17 8 0 -2.542616 0.255019 0.861236 18 8 0 -3.161420 -1.408036 -0.382457 19 8 0 0.111683 1.836234 1.288163 20 1 0 -1.590988 3.531635 -1.564304 21 1 0 -1.876807 3.306112 0.201076 22 1 0 -0.259349 3.817298 -0.384605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7179779 0.5599916 0.3453775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1143.9144897578 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.35D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.98D-07 NBFU= 466 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999107 0.001264 -0.000985 -0.042223 Ang= 4.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 -0.001136 0.000996 0.039558 Ang= -4.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.045039960 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0031 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 0.004845851 0.000601825 0.001825003 2 8 -0.002734413 0.001257701 0.004173607 3 6 -0.004740332 -0.001198644 -0.011619273 4 6 -0.003246284 -0.000209344 -0.012090146 5 6 -0.004843037 0.009650324 -0.003715857 6 6 -0.006059459 0.010539681 0.007550653 7 6 -0.000772356 0.000814835 0.014743786 8 6 0.007363895 -0.010674213 0.006002150 9 6 0.008438934 -0.012684779 -0.004474905 10 7 -0.002786943 -0.014947414 0.002196703 11 8 0.006633836 0.007312392 0.004969857 12 8 -0.007960809 0.010021297 -0.003659611 13 1 -0.001208397 0.002009775 -0.002106400 14 1 -0.000022218 -0.000109829 -0.003170971 15 1 0.001929567 -0.002853409 -0.001482956 16 7 -0.000121344 0.001631534 -0.000329821 17 8 -0.005157747 0.000181304 0.003774756 18 8 0.003963437 -0.001082929 -0.004706529 19 8 0.006458334 -0.000069646 -0.001876233 20 1 0.003646458 0.000501664 0.002783074 21 1 -0.001406231 -0.003905339 0.000386779 22 1 -0.002220742 0.003213213 0.000826335 ------------------------------------------------------------------- Cartesian Forces: Max 0.014947414 RMS 0.005682922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014164766 RMS 0.004260160 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00575 0.00635 0.01266 0.01349 Eigenvalues --- 0.01488 0.01608 0.01644 0.02008 0.02058 Eigenvalues --- 0.02079 0.02095 0.02106 0.02115 0.02847 Eigenvalues --- 0.10449 0.10709 0.11254 0.11714 0.15894 Eigenvalues --- 0.15998 0.15999 0.16000 0.16004 0.16032 Eigenvalues --- 0.20600 0.22327 0.23385 0.24187 0.24898 Eigenvalues --- 0.24982 0.24989 0.24997 0.25000 0.25000 Eigenvalues --- 0.25004 0.26204 0.27254 0.29856 0.34276 Eigenvalues --- 0.34614 0.35976 0.36077 0.36477 0.36706 Eigenvalues --- 0.36812 0.36874 0.40145 0.41497 0.41637 Eigenvalues --- 0.44774 0.45406 0.45680 0.46674 0.63108 Eigenvalues --- 1.01141 1.01983 1.02431 1.02637 1.05517 RFO step: Lambda=-5.08488439D-03 EMin= 4.92725236D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.04715162 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00130756 RMS(Int)= 0.00010976 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00010975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72039 -0.00578 0.00000 -0.01588 -0.01588 2.70451 R2 2.06209 -0.00433 0.00000 -0.01197 -0.01196 2.05012 R3 2.07019 -0.00407 0.00000 -0.01119 -0.01118 2.05900 R4 2.06829 -0.00394 0.00000 -0.01064 -0.01064 2.05765 R5 2.51299 -0.00650 0.00000 -0.01092 -0.01092 2.50207 R6 2.83957 0.00375 0.00000 0.01568 0.01567 2.85524 R7 2.25071 0.00657 0.00000 0.00606 0.00606 2.25677 R8 2.59561 0.01382 0.00000 0.03446 0.03448 2.63009 R9 2.59221 0.01416 0.00000 0.04005 0.04007 2.63228 R10 2.59332 0.01235 0.00000 0.02706 0.02706 2.62037 R11 2.78821 0.00168 0.00000 0.00703 0.00703 2.79525 R12 2.59866 0.01106 0.00000 0.02209 0.02206 2.62073 R13 2.05350 -0.00373 0.00000 -0.01003 -0.01003 2.04348 R14 2.59903 0.01136 0.00000 0.02257 0.02255 2.62158 R15 2.05281 -0.00317 0.00000 -0.00833 -0.00833 2.04448 R16 2.59447 0.00913 0.00000 0.02027 0.02027 2.61474 R17 2.05308 -0.00310 0.00000 -0.00736 -0.00736 2.04572 R18 2.80225 -0.00499 0.00000 -0.01231 -0.01231 2.78995 R19 2.29990 -0.00980 0.00000 -0.01064 -0.01064 2.28926 R20 2.29992 -0.01234 0.00000 -0.01233 -0.01233 2.28759 R21 2.29341 -0.00557 0.00000 -0.00593 -0.00593 2.28748 R22 2.29353 -0.00547 0.00000 -0.00541 -0.00541 2.28812 A1 1.85497 -0.00293 0.00000 -0.01832 -0.01831 1.83666 A2 1.90013 0.00174 0.00000 0.01018 0.01017 1.91030 A3 1.91015 0.00103 0.00000 0.00485 0.00482 1.91497 A4 1.93798 0.00030 0.00000 0.00170 0.00172 1.93970 A5 1.93816 0.00048 0.00000 0.00257 0.00257 1.94073 A6 1.92089 -0.00062 0.00000 -0.00116 -0.00120 1.91969 A7 2.02181 -0.00887 0.00000 -0.03765 -0.03765 1.98416 A8 1.96178 -0.00646 0.00000 -0.02481 -0.02501 1.93678 A9 2.19203 0.00476 0.00000 0.01629 0.01609 2.20811 A10 2.12934 0.00170 0.00000 0.00879 0.00859 2.13793 A11 2.14473 0.00092 0.00000 -0.00556 -0.00561 2.13912 A12 2.11152 0.00021 0.00000 0.01470 0.01465 2.12617 A13 2.02607 -0.00113 0.00000 -0.00958 -0.00954 2.01654 A14 2.14542 -0.00073 0.00000 0.00197 0.00196 2.14738 A15 2.09366 -0.00098 0.00000 -0.00087 -0.00092 2.09274 A16 2.04356 0.00172 0.00000 -0.00060 -0.00066 2.04290 A17 2.07698 0.00064 0.00000 0.00404 0.00402 2.08101 A18 2.07826 -0.00024 0.00000 -0.00110 -0.00109 2.07717 A19 2.12790 -0.00040 0.00000 -0.00291 -0.00291 2.12498 A20 2.09443 0.00002 0.00000 -0.00391 -0.00394 2.09048 A21 2.09520 -0.00011 0.00000 0.00093 0.00094 2.09614 A22 2.09356 0.00009 0.00000 0.00298 0.00300 2.09656 A23 2.07297 0.00056 0.00000 0.00652 0.00651 2.07948 A24 2.12560 0.00031 0.00000 -0.00042 -0.00042 2.12519 A25 2.08460 -0.00087 0.00000 -0.00609 -0.00608 2.07851 A26 2.14981 0.00065 0.00000 0.00092 0.00090 2.15071 A27 2.07645 0.00183 0.00000 0.02503 0.02497 2.10143 A28 2.05593 -0.00246 0.00000 -0.02516 -0.02524 2.03069 A29 2.03390 0.00103 0.00000 0.01991 0.01941 2.05332 A30 2.05728 -0.00513 0.00000 -0.03025 -0.03075 2.02654 A31 2.18792 0.00472 0.00000 0.01529 0.01480 2.20271 A32 2.04054 0.00191 0.00000 0.01263 0.01263 2.05316 A33 2.03546 0.00254 0.00001 0.00903 0.00904 2.04450 A34 2.20668 -0.00440 0.00000 -0.02175 -0.02176 2.18493 D1 3.11845 -0.00009 0.00000 -0.00045 -0.00043 3.11803 D2 -1.07604 -0.00045 0.00000 -0.00329 -0.00334 -1.07938 D3 1.02417 0.00047 0.00000 0.00442 0.00444 1.02862 D4 3.07370 0.00034 -0.00001 -0.00959 -0.00967 3.06403 D5 -0.07616 0.00057 0.00001 0.02716 0.02724 -0.04892 D6 -1.21040 0.00096 0.00000 0.00734 0.00725 -1.20315 D7 1.97755 0.00105 0.00001 0.01942 0.01944 1.99699 D8 1.93912 0.00072 -0.00001 -0.02795 -0.02797 1.91115 D9 -1.15611 0.00081 -0.00001 -0.01586 -0.01578 -1.17189 D10 -3.11877 0.00052 0.00000 0.02016 0.02015 -3.09862 D11 -0.01368 0.00094 0.00001 0.03672 0.03670 0.02302 D12 -0.02143 0.00046 0.00000 0.00922 0.00927 -0.01216 D13 3.08366 0.00089 0.00001 0.02579 0.02582 3.10947 D14 3.08634 -0.00032 0.00000 -0.02232 -0.02243 3.06391 D15 -0.10413 0.00003 0.00000 -0.00333 -0.00316 -0.10729 D16 -0.01190 -0.00028 0.00000 -0.01107 -0.01109 -0.02299 D17 3.08081 0.00006 0.00000 0.00792 0.00819 3.08900 D18 0.03562 -0.00037 0.00000 -0.00223 -0.00228 0.03334 D19 -3.11579 -0.00020 0.00000 0.00070 0.00066 -3.11513 D20 -3.07045 -0.00073 0.00000 -0.01834 -0.01838 -3.08883 D21 0.06132 -0.00056 0.00000 -0.01542 -0.01544 0.04588 D22 -0.51494 0.00142 0.00006 0.03243 0.03252 -0.48243 D23 2.65857 -0.00031 -0.00005 0.03582 0.03579 2.69436 D24 2.59224 0.00178 0.00006 0.04811 0.04815 2.64038 D25 -0.51744 0.00005 -0.00004 0.05149 0.05142 -0.46601 D26 -0.01635 0.00007 0.00000 -0.00331 -0.00335 -0.01970 D27 3.12398 0.00014 0.00000 0.00025 0.00028 3.12426 D28 3.13536 -0.00010 0.00000 -0.00633 -0.00639 3.12897 D29 -0.00749 -0.00003 0.00000 -0.00277 -0.00276 -0.01026 D30 -0.01487 0.00006 0.00000 0.00142 0.00148 -0.01339 D31 3.13237 0.00002 0.00000 -0.00037 -0.00026 3.13211 D32 3.12798 -0.00001 0.00000 -0.00214 -0.00215 3.12584 D33 -0.00796 -0.00005 0.00000 -0.00393 -0.00389 -0.01185 D34 0.02984 0.00005 0.00000 0.00613 0.00613 0.03597 D35 -3.06341 -0.00041 -0.00001 -0.01396 -0.01371 -3.07712 D36 -3.11726 0.00009 0.00000 0.00789 0.00784 -3.10942 D37 0.07267 -0.00036 0.00000 -0.01220 -0.01200 0.06067 D38 -0.68880 0.00457 -0.00001 0.08105 0.08105 -0.60775 D39 2.54454 -0.00263 0.00002 0.02474 0.02475 2.56930 D40 2.40655 0.00498 0.00000 0.09966 0.09966 2.50621 D41 -0.64330 -0.00222 0.00003 0.04335 0.04336 -0.59993 Item Value Threshold Converged? Maximum Force 0.014165 0.000450 NO RMS Force 0.004260 0.000300 NO Maximum Displacement 0.214746 0.001800 NO RMS Displacement 0.047281 0.001200 NO Predicted change in Energy=-2.662226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014158 -0.053001 -0.002441 2 8 0 -0.014119 -0.096326 1.427788 3 6 0 1.181967 0.004148 1.986678 4 6 0 1.072132 0.060626 3.492551 5 6 0 0.527904 1.151801 4.163529 6 6 0 0.467382 1.235526 5.546317 7 6 0 1.003889 0.210500 6.311022 8 6 0 1.570324 -0.891116 5.686410 9 6 0 1.574828 -0.953703 4.304172 10 7 0 2.116339 -2.190060 3.705947 11 8 0 1.587197 -2.605613 2.698537 12 8 0 3.031868 -2.713052 4.300665 13 1 0 2.005959 -1.705210 6.251550 14 1 0 0.978690 0.268949 7.391040 15 1 0 0.007920 2.103145 5.999608 16 7 0 0.003263 2.302517 3.396340 17 8 0 0.487459 2.519727 2.308388 18 8 0 -0.852908 2.975271 3.925929 19 8 0 2.228996 0.074973 1.416676 20 1 0 -1.019179 -0.169524 -0.311636 21 1 0 0.416104 0.905789 -0.328537 22 1 0 0.632695 -0.864562 -0.382440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431164 0.000000 3 C 2.307301 1.324037 0.000000 4 C 3.653381 2.338337 1.510929 0.000000 5 C 4.367012 3.055469 2.546289 1.391783 0.000000 6 C 5.714406 4.355222 3.833791 2.442144 1.386641 7 C 6.396000 4.997646 4.332926 2.823278 2.392559 8 C 5.957106 4.612809 3.826269 2.442749 2.753055 9 C 4.668391 3.396091 2.538227 1.392945 2.355627 10 N 4.768472 3.756671 2.939980 2.490279 3.728343 11 O 4.035537 3.236593 2.735289 2.829236 4.169708 12 O 5.890600 4.937481 4.019931 3.490975 4.607140 13 H 6.768270 5.471554 4.667976 3.406213 3.834970 14 H 7.463078 6.056358 5.414662 3.905169 3.376309 15 H 6.377586 5.073431 4.678439 3.404375 2.132282 16 N 4.135250 3.103215 2.942616 2.485521 1.479180 17 O 3.490398 2.805490 2.629445 2.791284 2.305300 18 O 5.035308 4.047096 4.090108 3.519766 2.299595 19 O 2.633587 2.249673 1.194231 2.376509 3.405653 20 H 1.084879 2.010248 3.187075 4.347227 4.915940 21 H 1.089577 2.067366 2.599946 3.968045 4.500186 22 H 1.088861 2.070140 2.582456 4.008071 4.974188 6 7 8 9 10 6 C 0.000000 7 C 1.386829 0.000000 8 C 2.399731 1.387280 0.000000 9 C 2.749925 2.389307 1.383661 0.000000 10 N 4.223820 3.713038 2.430560 1.476376 0.000000 11 O 4.911027 4.617444 3.444876 2.303697 1.211424 12 O 4.870268 4.086734 2.715852 2.284357 1.210539 13 H 3.393008 2.162782 1.082549 2.131412 2.593715 14 H 2.144460 1.081891 2.145121 3.373279 4.573935 15 H 1.081361 2.161259 3.391872 3.830670 5.304519 16 N 2.444642 3.724669 4.230767 3.727860 4.974353 17 O 3.483355 4.649765 4.921126 4.150933 5.175762 18 O 2.719473 4.096380 4.890837 4.633984 5.962001 19 O 4.637251 5.047165 4.426940 3.134285 3.222394 20 H 6.204807 6.935187 6.572881 5.352521 5.482244 21 H 5.884323 6.701691 6.382842 5.124680 5.362101 22 H 6.291888 6.789402 6.140911 4.781202 4.546762 11 12 13 14 15 11 O 0.000000 12 O 2.159961 0.000000 13 H 3.689172 2.423672 0.000000 14 H 5.536512 4.760072 2.500204 0.000000 15 H 5.963522 5.935186 4.308040 2.498550 0.000000 16 N 5.204374 5.928422 5.312711 4.587427 2.610896 17 O 5.256496 6.150217 5.975322 5.580382 3.745478 18 O 6.213443 6.898473 5.957226 4.762974 2.408687 19 O 3.039838 4.090854 5.157015 6.106874 5.481781 20 H 4.667854 6.644835 7.388179 7.969626 6.786144 21 H 4.781692 6.431776 7.255515 7.766204 6.453348 22 H 3.665345 5.577134 6.826593 7.863304 7.065987 16 17 18 19 20 16 N 0.000000 17 O 1.210482 0.000000 18 O 1.210823 2.149545 0.000000 19 O 3.719530 3.131281 4.919980 0.000000 20 H 4.572248 4.045559 5.279615 3.687476 0.000000 21 H 3.999499 3.092452 4.898329 2.650019 1.793493 22 H 4.970488 4.326091 5.959311 2.582193 1.793538 21 22 21 H 0.000000 22 H 1.784366 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408039 3.114776 -0.592472 2 8 0 -0.931589 1.777463 -0.773638 3 6 0 -0.285717 1.296044 0.277152 4 6 0 0.094399 -0.150397 0.062141 5 6 0 -0.848020 -1.173446 0.014426 6 6 0 -0.506764 -2.509353 -0.132787 7 6 0 0.832612 -2.862949 -0.198631 8 6 0 1.808632 -1.878802 -0.140452 9 6 0 1.424190 -0.553954 -0.033211 10 7 0 2.508722 0.447396 -0.061067 11 8 0 2.289392 1.498096 -0.622736 12 8 0 3.553096 0.116123 0.453663 13 1 0 2.863402 -2.119187 -0.180289 14 1 0 1.115085 -3.902647 -0.297250 15 1 0 -1.293880 -3.248867 -0.186730 16 7 0 -2.286851 -0.857525 0.148343 17 8 0 -2.588464 0.130322 0.779575 18 8 0 -3.071350 -1.631830 -0.352761 19 8 0 -0.042082 1.879647 1.290185 20 1 0 -1.886331 3.376487 -1.530398 21 1 0 -2.120429 3.137641 0.231637 22 1 0 -0.570730 3.777383 -0.379201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7186918 0.5517811 0.3400916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1140.0935841078 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.38D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.93D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 0.001594 0.000716 -0.032504 Ang= 3.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.046903929 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0033 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 -0.001822012 -0.000513301 -0.001495170 2 8 0.002171911 -0.001592238 0.001078353 3 6 0.000236611 0.002555336 0.001300173 4 6 0.000572273 -0.002092182 0.004833865 5 6 -0.000280633 -0.002117214 -0.000063413 6 6 0.000333663 -0.001463843 -0.001001725 7 6 -0.000279541 0.000339992 -0.001763411 8 6 -0.000220840 0.002120808 0.000486166 9 6 -0.001668941 0.003045350 -0.001356641 10 7 -0.000188470 0.000251088 -0.000865819 11 8 0.001179912 0.003588787 0.001119252 12 8 -0.000218147 -0.001759535 -0.001729530 13 1 -0.000679562 0.000467650 -0.000672648 14 1 0.000016283 0.000029990 -0.000472631 15 1 0.000215170 0.000142856 -0.000300572 16 7 0.001149449 0.003409591 -0.000237009 17 8 0.000671161 -0.002684033 -0.000187159 18 8 -0.000418575 -0.001737379 0.001642935 19 8 -0.000531425 -0.002235510 0.001116743 20 1 0.000013989 0.000093466 -0.001036319 21 1 0.000009535 -0.000250935 -0.000004281 22 1 -0.000261811 0.000401258 -0.000391160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833865 RMS 0.001451504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007978553 RMS 0.001991810 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -1.86D-03 DEPred=-2.66D-03 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4683D-01 Trust test= 7.00D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00535 0.00639 0.01348 0.01353 Eigenvalues --- 0.01499 0.01628 0.01648 0.02036 0.02057 Eigenvalues --- 0.02079 0.02096 0.02105 0.02114 0.02848 Eigenvalues --- 0.10398 0.10781 0.11111 0.11651 0.15911 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16101 Eigenvalues --- 0.22065 0.23340 0.24056 0.24704 0.24912 Eigenvalues --- 0.24987 0.24994 0.24994 0.24997 0.24999 Eigenvalues --- 0.25802 0.27186 0.29498 0.30881 0.34256 Eigenvalues --- 0.34656 0.35489 0.36063 0.36393 0.36635 Eigenvalues --- 0.36818 0.36884 0.41497 0.41613 0.42140 Eigenvalues --- 0.44753 0.45657 0.45926 0.50635 0.63072 Eigenvalues --- 0.98953 1.01850 1.02167 1.02825 1.05675 RFO step: Lambda=-1.48153829D-03 EMin= 4.73904844D-03 Quartic linear search produced a step of -0.21601. Iteration 1 RMS(Cart)= 0.07693089 RMS(Int)= 0.00359680 Iteration 2 RMS(Cart)= 0.00440432 RMS(Int)= 0.00035381 Iteration 3 RMS(Cart)= 0.00002296 RMS(Int)= 0.00035341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70451 0.00288 0.00343 -0.00087 0.00256 2.70707 R2 2.05012 0.00027 0.00258 -0.00352 -0.00094 2.04919 R3 2.05900 -0.00021 0.00242 -0.00407 -0.00166 2.05734 R4 2.05765 -0.00031 0.00230 -0.00410 -0.00180 2.05585 R5 2.50207 0.00080 0.00236 -0.00244 -0.00008 2.50199 R6 2.85524 -0.00052 -0.00339 0.00381 0.00042 2.85566 R7 2.25677 -0.00113 -0.00131 0.00132 0.00001 2.25678 R8 2.63009 -0.00371 -0.00745 0.00638 -0.00107 2.62902 R9 2.63228 -0.00798 -0.00866 0.00111 -0.00755 2.62474 R10 2.62037 -0.00251 -0.00584 0.00610 0.00025 2.62063 R11 2.79525 -0.00192 -0.00152 -0.00148 -0.00300 2.79224 R12 2.62073 -0.00170 -0.00477 0.00561 0.00085 2.62158 R13 2.04348 -0.00010 0.00217 -0.00347 -0.00130 2.04217 R14 2.62158 -0.00117 -0.00487 0.00653 0.00166 2.62324 R15 2.04448 -0.00047 0.00180 -0.00355 -0.00175 2.04272 R16 2.61474 -0.00113 -0.00438 0.00530 0.00092 2.61566 R17 2.04572 -0.00098 0.00159 -0.00416 -0.00257 2.04315 R18 2.78995 -0.00086 0.00266 -0.00714 -0.00448 2.78546 R19 2.28926 -0.00268 0.00230 -0.00521 -0.00292 2.28634 R20 2.28759 -0.00026 0.00266 -0.00449 -0.00182 2.28577 R21 2.28748 -0.00005 0.00128 -0.00197 -0.00069 2.28679 R22 2.28812 0.00005 0.00117 -0.00173 -0.00056 2.28756 A1 1.83666 0.00151 0.00395 -0.00075 0.00320 1.83987 A2 1.91030 -0.00034 -0.00220 0.00205 -0.00015 1.91015 A3 1.91497 0.00058 -0.00104 0.00428 0.00324 1.91821 A4 1.93970 -0.00053 -0.00037 -0.00140 -0.00177 1.93792 A5 1.94073 -0.00063 -0.00055 -0.00110 -0.00166 1.93907 A6 1.91969 -0.00049 0.00026 -0.00279 -0.00252 1.91717 A7 1.98416 0.00422 0.00813 -0.00297 0.00517 1.98932 A8 1.93678 0.00054 0.00540 -0.00625 -0.00284 1.93394 A9 2.20811 0.00041 -0.00347 0.00809 0.00260 2.21072 A10 2.13793 -0.00089 -0.00185 0.00094 -0.00290 2.13503 A11 2.13912 0.00315 0.00121 0.00816 0.00939 2.14851 A12 2.12617 -0.00471 -0.00316 -0.00853 -0.01169 2.11448 A13 2.01654 0.00157 0.00206 0.00050 0.00254 2.01907 A14 2.14738 -0.00025 -0.00042 -0.00128 -0.00171 2.14568 A15 2.09274 -0.00010 0.00020 0.00044 0.00065 2.09339 A16 2.04290 0.00035 0.00014 0.00093 0.00109 2.04399 A17 2.08101 -0.00057 -0.00087 0.00084 -0.00004 2.08097 A18 2.07717 -0.00001 0.00024 -0.00118 -0.00095 2.07622 A19 2.12498 0.00057 0.00063 0.00037 0.00099 2.12598 A20 2.09048 -0.00023 0.00085 -0.00075 0.00010 2.09058 A21 2.09614 0.00007 -0.00020 -0.00022 -0.00043 2.09571 A22 2.09656 0.00016 -0.00065 0.00097 0.00033 2.09689 A23 2.07948 -0.00110 -0.00141 -0.00081 -0.00222 2.07726 A24 2.12519 0.00075 0.00009 0.00233 0.00242 2.12761 A25 2.07851 0.00034 0.00131 -0.00151 -0.00020 2.07832 A26 2.15071 0.00058 -0.00019 0.00183 0.00163 2.15235 A27 2.10143 -0.00784 -0.00539 -0.01390 -0.01928 2.08215 A28 2.03069 0.00725 0.00545 0.01213 0.01760 2.04829 A29 2.05332 -0.00493 -0.00419 -0.00873 -0.01306 2.04026 A30 2.02654 0.00531 0.00664 0.00264 0.00915 2.03568 A31 2.20271 -0.00032 -0.00320 0.00517 0.00184 2.20455 A32 2.05316 -0.00200 -0.00273 -0.00044 -0.00321 2.04995 A33 2.04450 -0.00165 -0.00195 -0.00140 -0.00340 2.04110 A34 2.18493 0.00370 0.00470 0.00240 0.00705 2.19198 D1 3.11803 0.00022 0.00009 0.00512 0.00521 3.12323 D2 -1.07938 0.00026 0.00072 0.00411 0.00484 -1.07454 D3 1.02862 -0.00019 -0.00096 0.00463 0.00366 1.03228 D4 3.06403 0.00115 0.00209 0.05425 0.05645 3.12048 D5 -0.04892 -0.00151 -0.00588 -0.05493 -0.06092 -0.10985 D6 -1.20315 -0.00112 -0.00157 -0.06368 -0.06510 -1.26825 D7 1.99699 -0.00138 -0.00420 -0.06642 -0.07049 1.92651 D8 1.91115 0.00145 0.00604 0.04050 0.04641 1.95756 D9 -1.17189 0.00118 0.00341 0.03776 0.04102 -1.13087 D10 -3.09862 -0.00020 -0.00435 -0.00046 -0.00483 -3.10345 D11 0.02302 -0.00035 -0.00793 0.00537 -0.00257 0.02045 D12 -0.01216 -0.00015 -0.00200 0.00182 -0.00018 -0.01234 D13 3.10947 -0.00030 -0.00558 0.00765 0.00208 3.11155 D14 3.06391 0.00068 0.00484 0.00827 0.01311 3.07703 D15 -0.10729 0.00052 0.00068 0.01098 0.01161 -0.09567 D16 -0.02299 0.00036 0.00239 0.00544 0.00784 -0.01515 D17 3.08900 0.00020 -0.00177 0.00814 0.00634 3.09534 D18 0.03334 -0.00012 0.00049 -0.00668 -0.00618 0.02716 D19 -3.11513 -0.00013 -0.00014 -0.00397 -0.00412 -3.11925 D20 -3.08883 0.00002 0.00397 -0.01235 -0.00838 -3.09721 D21 0.04588 0.00002 0.00333 -0.00964 -0.00631 0.03957 D22 -0.48243 0.00124 -0.00702 0.06091 0.05389 -0.42854 D23 2.69436 -0.00054 -0.00773 0.04420 0.03647 2.73083 D24 2.64038 0.00109 -0.01040 0.06638 0.05598 2.69636 D25 -0.46601 -0.00069 -0.01111 0.04967 0.03856 -0.42745 D26 -0.01970 0.00019 0.00072 0.00438 0.00511 -0.01460 D27 3.12426 0.00013 -0.00006 0.00427 0.00420 3.12846 D28 3.12897 0.00019 0.00138 0.00160 0.00299 3.13195 D29 -0.01026 0.00013 0.00060 0.00149 0.00208 -0.00817 D30 -0.01339 0.00007 -0.00032 0.00248 0.00215 -0.01124 D31 3.13211 0.00012 0.00006 0.00186 0.00189 3.13401 D32 3.12584 0.00013 0.00046 0.00259 0.00306 3.12889 D33 -0.01185 0.00017 0.00084 0.00197 0.00280 -0.00905 D34 0.03597 -0.00034 -0.00132 -0.00765 -0.00897 0.02700 D35 -3.07712 0.00004 0.00296 -0.00985 -0.00693 -3.08405 D36 -3.10942 -0.00039 -0.00169 -0.00703 -0.00872 -3.11814 D37 0.06067 0.00000 0.00259 -0.00923 -0.00667 0.05400 D38 -0.60775 0.00223 -0.01751 0.13585 0.11834 -0.48941 D39 2.56930 0.00030 -0.00535 0.16196 0.15661 2.72591 D40 2.50621 0.00199 -0.02153 0.13824 0.11671 2.62292 D41 -0.59993 0.00006 -0.00937 0.16436 0.15498 -0.44495 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.339803 0.001800 NO RMS Displacement 0.077993 0.001200 NO Predicted change in Energy=-9.405846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026353 -0.140962 0.003400 2 8 0 0.000429 -0.114489 1.435441 3 6 0 1.189174 0.058885 1.992028 4 6 0 1.075108 0.105029 3.498162 5 6 0 0.534228 1.186382 4.186352 6 6 0 0.471284 1.244113 5.570495 7 6 0 0.995139 0.198482 6.316666 8 6 0 1.557110 -0.894876 5.671882 9 6 0 1.570625 -0.924350 4.288115 10 7 0 2.108270 -2.134976 3.641581 11 8 0 1.652490 -2.425797 2.559222 12 8 0 2.904864 -2.782883 4.280898 13 1 0 1.981322 -1.725129 6.219323 14 1 0 0.964308 0.234953 7.396574 15 1 0 0.018410 2.106694 6.038160 16 7 0 0.014669 2.350657 3.439493 17 8 0 0.461937 2.548205 2.332556 18 8 0 -0.810908 3.037086 3.998608 19 8 0 2.242725 0.084435 1.430267 20 1 0 -1.001326 -0.306504 -0.300508 21 1 0 0.395511 0.812718 -0.370076 22 1 0 0.671146 -0.946868 -0.340546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432520 0.000000 3 C 2.312300 1.323995 0.000000 4 C 3.657015 2.336224 1.511152 0.000000 5 C 4.417789 3.089453 2.552501 1.391216 0.000000 6 C 5.754037 4.377919 3.837389 2.440631 1.386775 7 C 6.396178 4.991369 4.331239 2.821187 2.393037 8 C 5.919737 4.580359 3.819209 2.440737 2.754037 9 C 4.621390 3.355464 2.526711 1.388951 2.353649 10 N 4.641856 3.659565 2.894614 2.470954 3.715616 11 O 3.794340 3.055214 2.590369 2.760445 4.116539 12 O 5.793320 4.863403 4.032141 3.507238 4.624275 13 H 6.705907 5.422511 4.656203 3.402267 3.834573 14 H 7.461909 6.048659 5.412086 3.902150 3.375754 15 H 6.439748 5.110676 4.683524 3.402185 2.131252 16 N 4.244412 3.177007 2.954121 2.484113 1.477591 17 O 3.584177 2.847411 2.615635 2.775559 2.301379 18 O 5.173266 4.142526 4.110519 3.521997 2.295592 19 O 2.645573 2.251109 1.194236 2.374857 3.424800 20 H 1.084383 2.013430 3.191789 4.348658 4.971774 21 H 1.088700 2.067775 2.603402 3.990732 4.573828 22 H 1.087907 2.072884 2.592450 4.000669 5.006227 6 7 8 9 10 6 C 0.000000 7 C 1.387278 0.000000 8 C 2.400952 1.388161 0.000000 9 C 2.748688 2.388924 1.384147 0.000000 10 N 4.221217 3.720238 2.442079 1.474002 0.000000 11 O 4.891958 4.630048 3.470082 2.291313 1.209882 12 O 4.878736 4.084108 2.704782 2.287879 1.209575 13 H 3.393758 2.163865 1.081188 2.130607 2.613206 14 H 2.143838 1.080963 2.145341 3.372555 4.585323 15 H 1.080672 2.161675 3.392813 3.828742 5.301214 16 N 2.444198 3.724420 4.230386 3.723819 4.954281 17 O 3.490700 4.656032 4.919889 4.136670 5.133824 18 O 2.707323 4.085692 4.885456 4.631252 5.949731 19 O 4.650199 5.044441 4.406861 3.104297 3.135885 20 H 6.248333 6.930215 6.523896 5.296425 5.343497 21 H 5.956696 6.741614 6.385174 5.108526 5.264583 22 H 6.307198 6.762786 6.077576 4.715302 4.397074 11 12 13 14 15 11 O 0.000000 12 O 2.158731 0.000000 13 H 3.741044 2.393588 0.000000 14 H 5.563557 4.751897 2.502431 0.000000 15 H 5.942786 5.943698 4.309143 2.498685 0.000000 16 N 5.125606 5.951001 5.311046 4.586557 2.610096 17 O 5.119520 6.179355 5.973012 5.589972 3.758078 18 O 6.163055 6.910766 5.950363 4.748633 2.390224 19 O 2.814992 4.097077 5.126199 6.103592 5.501799 20 H 4.439842 6.509996 7.308685 7.962535 6.858724 21 H 4.544090 6.391929 7.237102 7.808854 6.548440 22 H 3.399841 5.451440 6.734548 7.832348 7.101986 16 17 18 19 20 16 N 0.000000 17 O 1.210117 0.000000 18 O 1.210526 2.152874 0.000000 19 O 3.759918 3.171040 4.963789 0.000000 20 H 4.698973 4.150124 5.449609 3.697604 0.000000 21 H 4.125907 3.212561 5.048629 2.680267 1.791270 22 H 5.058985 4.405086 6.074260 2.582485 1.791321 21 22 21 H 0.000000 22 H 1.781289 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.940761 3.271021 -0.641179 2 8 0 -0.676765 1.870425 -0.785228 3 6 0 -0.163668 1.305506 0.296696 4 6 0 0.058276 -0.172931 0.076369 5 6 0 -0.980230 -1.096915 0.019458 6 6 0 -0.770231 -2.458517 -0.138929 7 6 0 0.528864 -2.939374 -0.214215 8 6 0 1.596487 -2.054620 -0.148017 9 6 0 1.339447 -0.700509 -0.020819 10 7 0 2.496739 0.212340 -0.028896 11 8 0 2.312365 1.326070 -0.464125 12 8 0 3.555660 -0.251361 0.327108 13 1 0 2.622399 -2.392471 -0.196280 14 1 0 0.708509 -3.999488 -0.325422 15 1 0 -1.625445 -3.116717 -0.195798 16 7 0 -2.379901 -0.642372 0.152081 17 8 0 -2.575687 0.396488 0.740994 18 8 0 -3.235372 -1.354621 -0.323571 19 8 0 0.181536 1.861206 1.295811 20 1 0 -1.333839 3.590385 -1.600024 21 1 0 -1.672097 3.422369 0.150976 22 1 0 -0.020404 3.798513 -0.399856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7140283 0.5619547 0.3410637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1143.0082891009 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.27D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.32D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998604 -0.001446 0.000989 0.052787 Ang= -6.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.046762913 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0032 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 -0.001021648 -0.000201071 -0.000317908 2 8 0.000902463 0.003759068 -0.000299912 3 6 0.002740664 -0.009718431 0.000509874 4 6 -0.000949730 0.005222867 0.003150936 5 6 0.000653049 -0.002445598 0.001176480 6 6 0.000392386 -0.002226236 -0.001044330 7 6 -0.000087845 0.000019145 -0.002683104 8 6 -0.000528728 0.002722299 -0.000217020 9 6 0.000688990 0.003183527 -0.000325917 10 7 -0.007417204 -0.003366942 0.003166889 11 8 0.002916347 -0.002008053 0.000307396 12 8 0.003407814 -0.000811796 -0.002187295 13 1 -0.000301351 -0.000098965 -0.000181793 14 1 0.000032834 -0.000024184 0.000191445 15 1 0.000175819 0.000365592 0.000033064 16 7 0.000172816 -0.000158231 0.000175075 17 8 0.000354093 -0.000866694 -0.000777248 18 8 -0.000062275 0.000221313 0.000373661 19 8 -0.001918848 0.006619738 -0.000119691 20 1 -0.000404330 -0.000009270 -0.000724980 21 1 -0.000034390 0.000257207 -0.000291306 22 1 0.000289074 -0.000435285 0.000085682 ------------------------------------------------------------------- Cartesian Forces: Max 0.009718431 RMS 0.002312695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874608 RMS 0.001819606 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 7 6 DE= 1.41D-04 DEPred=-9.41D-04 R=-1.50D-01 Trust test=-1.50D-01 RLast= 3.28D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53001. Iteration 1 RMS(Cart)= 0.04167556 RMS(Int)= 0.00103007 Iteration 2 RMS(Cart)= 0.00121187 RMS(Int)= 0.00009032 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00009031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70707 0.00123 -0.00136 0.00000 -0.00136 2.70571 R2 2.04919 0.00059 0.00050 0.00000 0.00050 2.04968 R3 2.05734 0.00031 0.00088 0.00000 0.00088 2.05822 R4 2.05585 0.00046 0.00096 0.00000 0.00096 2.05680 R5 2.50199 0.00047 0.00004 0.00000 0.00004 2.50203 R6 2.85566 0.00118 -0.00022 0.00000 -0.00022 2.85544 R7 2.25678 -0.00150 -0.00001 0.00000 -0.00001 2.25677 R8 2.62902 -0.00360 0.00057 0.00000 0.00057 2.62958 R9 2.62474 0.00171 0.00400 0.00000 0.00400 2.62874 R10 2.62063 -0.00289 -0.00013 0.00000 -0.00013 2.62049 R11 2.79224 -0.00069 0.00159 0.00000 0.00159 2.79383 R12 2.62158 -0.00296 -0.00045 0.00000 -0.00045 2.62113 R13 2.04217 0.00023 0.00069 0.00000 0.00069 2.04286 R14 2.62324 -0.00229 -0.00088 0.00000 -0.00088 2.62236 R15 2.04272 0.00019 0.00093 0.00000 0.00093 2.04365 R16 2.61566 -0.00098 -0.00049 0.00000 -0.00049 2.61517 R17 2.04315 -0.00013 0.00136 0.00000 0.00136 2.04451 R18 2.78546 0.00413 0.00238 0.00000 0.00238 2.78784 R19 2.28634 -0.00089 0.00155 0.00000 0.00155 2.28789 R20 2.28577 0.00152 0.00097 0.00000 0.00097 2.28673 R21 2.28679 0.00069 0.00037 0.00000 0.00037 2.28715 R22 2.28756 0.00034 0.00030 0.00000 0.00030 2.28786 A1 1.83987 0.00091 -0.00170 0.00000 -0.00170 1.83817 A2 1.91015 0.00023 0.00008 0.00000 0.00008 1.91023 A3 1.91821 -0.00056 -0.00171 0.00000 -0.00171 1.91649 A4 1.93792 -0.00040 0.00094 0.00000 0.00094 1.93886 A5 1.93907 -0.00017 0.00088 0.00000 0.00088 1.93995 A6 1.91717 0.00003 0.00134 0.00000 0.00134 1.91851 A7 1.98932 0.00226 -0.00274 0.00000 -0.00274 1.98659 A8 1.93394 0.00037 0.00150 0.00000 0.00201 1.93595 A9 2.21072 -0.00045 -0.00138 0.00000 -0.00087 2.20985 A10 2.13503 0.00061 0.00154 0.00000 0.00204 2.13707 A11 2.14851 -0.00485 -0.00498 0.00000 -0.00498 2.14353 A12 2.11448 0.00496 0.00620 0.00000 0.00620 2.12068 A13 2.01907 -0.00013 -0.00135 0.00000 -0.00134 2.01773 A14 2.14568 0.00162 0.00090 0.00000 0.00091 2.14658 A15 2.09339 -0.00247 -0.00035 0.00000 -0.00035 2.09304 A16 2.04399 0.00085 -0.00058 0.00000 -0.00058 2.04342 A17 2.08097 -0.00048 0.00002 0.00000 0.00002 2.08099 A18 2.07622 0.00016 0.00050 0.00000 0.00050 2.07673 A19 2.12598 0.00032 -0.00053 0.00000 -0.00053 2.12545 A20 2.09058 0.00017 -0.00005 0.00000 -0.00005 2.09053 A21 2.09571 -0.00003 0.00023 0.00000 0.00022 2.09594 A22 2.09689 -0.00014 -0.00017 0.00000 -0.00017 2.09671 A23 2.07726 0.00125 0.00118 0.00000 0.00118 2.07844 A24 2.12761 -0.00048 -0.00128 0.00000 -0.00128 2.12632 A25 2.07832 -0.00077 0.00010 0.00000 0.00010 2.07842 A26 2.15235 -0.00244 -0.00087 0.00000 -0.00086 2.15148 A27 2.08215 0.00587 0.01022 0.00000 0.01022 2.09237 A28 2.04829 -0.00345 -0.00933 0.00000 -0.00933 2.03896 A29 2.04026 0.00334 0.00692 0.00000 0.00698 2.04724 A30 2.03568 0.00130 -0.00485 0.00000 -0.00479 2.03089 A31 2.20455 -0.00432 -0.00098 0.00000 -0.00091 2.20364 A32 2.04995 -0.00113 0.00170 0.00000 0.00172 2.05167 A33 2.04110 0.00037 0.00180 0.00000 0.00181 2.04291 A34 2.19198 0.00076 -0.00374 0.00000 -0.00373 2.18825 D1 3.12323 -0.00006 -0.00276 0.00000 -0.00276 3.12047 D2 -1.07454 0.00009 -0.00256 0.00000 -0.00256 -1.07711 D3 1.03228 -0.00008 -0.00194 0.00000 -0.00194 1.03034 D4 3.12048 -0.00284 -0.02992 0.00000 -0.02995 3.09053 D5 -0.10985 0.00389 0.03229 0.00000 0.03232 -0.07752 D6 -1.26825 0.00178 0.03450 0.00000 0.03448 -1.23377 D7 1.92651 0.00212 0.03736 0.00000 0.03733 1.96384 D8 1.95756 -0.00454 -0.02460 0.00000 -0.02457 1.93299 D9 -1.13087 -0.00420 -0.02174 0.00000 -0.02172 -1.15259 D10 -3.10345 0.00064 0.00256 0.00000 0.00257 -3.10088 D11 0.02045 0.00028 0.00136 0.00000 0.00137 0.02182 D12 -0.01234 0.00047 0.00010 0.00000 0.00009 -0.01225 D13 3.11155 0.00011 -0.00110 0.00000 -0.00110 3.11045 D14 3.07703 -0.00117 -0.00695 0.00000 -0.00694 3.07008 D15 -0.09567 -0.00168 -0.00616 0.00000 -0.00615 -0.10183 D16 -0.01515 -0.00069 -0.00416 0.00000 -0.00416 -0.01930 D17 3.09534 -0.00121 -0.00336 0.00000 -0.00337 3.09197 D18 0.02716 -0.00001 0.00328 0.00000 0.00328 0.03044 D19 -3.11925 -0.00032 0.00218 0.00000 0.00218 -3.11707 D20 -3.09721 0.00038 0.00444 0.00000 0.00444 -3.09276 D21 0.03957 0.00007 0.00334 0.00000 0.00335 0.04292 D22 -0.42854 0.00072 -0.02856 0.00000 -0.02856 -0.45710 D23 2.73083 0.00040 -0.01933 0.00000 -0.01933 2.71150 D24 2.69636 0.00038 -0.02967 0.00000 -0.02967 2.66669 D25 -0.42745 0.00006 -0.02044 0.00000 -0.02044 -0.44789 D26 -0.01460 -0.00023 -0.00271 0.00000 -0.00271 -0.01730 D27 3.12846 -0.00008 -0.00223 0.00000 -0.00223 3.12623 D28 3.13195 0.00009 -0.00158 0.00000 -0.00158 3.13037 D29 -0.00817 0.00024 -0.00110 0.00000 -0.00110 -0.00928 D30 -0.01124 0.00000 -0.00114 0.00000 -0.00114 -0.01238 D31 3.13401 0.00050 -0.00100 0.00000 -0.00100 3.13300 D32 3.12889 -0.00015 -0.00162 0.00000 -0.00162 3.12727 D33 -0.00905 0.00035 -0.00148 0.00000 -0.00148 -0.01053 D34 0.02700 0.00047 0.00476 0.00000 0.00476 0.03176 D35 -3.08405 0.00082 0.00367 0.00000 0.00367 -3.08038 D36 -3.11814 -0.00001 0.00462 0.00000 0.00462 -3.11351 D37 0.05400 0.00034 0.00354 0.00000 0.00353 0.05753 D38 -0.48941 0.00123 -0.06272 0.00000 -0.06272 -0.55213 D39 2.72591 -0.00295 -0.08301 0.00000 -0.08300 2.64291 D40 2.62292 0.00075 -0.06186 0.00000 -0.06186 2.56106 D41 -0.44495 -0.00343 -0.08214 0.00000 -0.08214 -0.52709 Item Value Threshold Converged? Maximum Force 0.005875 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.181705 0.001800 NO RMS Displacement 0.041505 0.001200 NO Predicted change in Energy=-4.447565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019468 -0.094177 -0.000522 2 8 0 -0.007472 -0.104892 1.430986 3 6 0 1.185458 0.029934 1.989341 4 6 0 1.073611 0.081540 3.495346 5 6 0 0.530920 1.168115 4.174432 6 6 0 0.469255 1.239619 5.557918 7 6 0 0.999854 0.204866 6.313981 8 6 0 1.564231 -0.892897 5.679877 9 6 0 1.572962 -0.939913 4.296813 10 7 0 2.112665 -2.164404 3.675736 11 8 0 1.616692 -2.521951 2.630765 12 8 0 2.974193 -2.746189 4.295094 13 1 0 1.994524 -1.714638 6.236759 14 1 0 0.972005 0.252971 7.394007 15 1 0 0.012857 2.104892 6.017967 16 7 0 0.008637 2.325237 3.416770 17 8 0 0.475750 2.533043 2.319740 18 8 0 -0.833312 3.004561 3.960272 19 8 0 2.235581 0.079508 1.422793 20 1 0 -1.011385 -0.233856 -0.307589 21 1 0 0.405900 0.862719 -0.348803 22 1 0 0.650474 -0.903284 -0.363590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431801 0.000000 3 C 2.309652 1.324018 0.000000 4 C 3.655569 2.337751 1.511034 0.000000 5 C 4.391493 3.071956 2.549216 1.391516 0.000000 6 C 5.733897 4.366526 3.835496 2.441434 1.386704 7 C 6.397150 4.995428 4.332154 2.822296 2.392784 8 C 5.940638 4.598291 3.822975 2.441805 2.753519 9 C 4.647118 3.377573 2.532823 1.391068 2.354700 10 N 4.709797 3.711533 2.918691 2.481217 3.722405 11 O 3.920317 3.149532 2.666365 2.796533 4.144683 12 O 5.849435 4.906107 4.027769 3.499694 4.615833 13 H 6.740209 5.449287 4.662476 3.404362 3.834787 14 H 7.463705 6.053516 5.413475 3.903751 3.376049 15 H 6.407664 5.091557 4.680841 3.403347 2.131798 16 N 4.187071 3.138332 2.948030 2.484859 1.478433 17 O 3.534699 2.825259 2.622672 2.783766 2.303466 18 O 5.100715 4.092432 4.099806 3.520876 2.297723 19 O 2.639536 2.250636 1.194233 2.376059 3.415034 20 H 1.084646 2.011744 3.189294 4.348448 4.942949 21 H 1.089165 2.067558 2.601569 3.979141 4.535257 22 H 1.088413 2.071431 2.587158 4.005035 4.989853 6 7 8 9 10 6 C 0.000000 7 C 1.387040 0.000000 8 C 2.400307 1.387694 0.000000 9 C 2.749348 2.389130 1.383890 0.000000 10 N 4.222650 3.716467 2.435999 1.475260 0.000000 11 O 4.902473 4.624078 3.457405 2.297927 1.210699 12 O 4.874023 4.084440 2.709300 2.286062 1.210086 13 H 3.393362 2.163291 1.081909 2.131033 2.602900 14 H 2.144167 1.081455 2.145224 3.372941 4.579338 15 H 1.081037 2.161454 3.392316 3.829770 5.303030 16 N 2.444433 3.724556 4.230593 3.725963 4.964965 17 O 3.486945 4.652854 4.920607 4.144167 5.155989 18 O 2.713701 4.091300 4.888296 4.632742 5.956336 19 O 4.643816 5.046430 4.418036 3.120621 3.182137 20 H 6.226363 6.934173 6.551174 5.327090 5.417895 21 H 5.919073 6.721477 6.385053 5.117936 5.317277 22 H 6.299931 6.777906 6.112164 4.750966 4.477117 11 12 13 14 15 11 O 0.000000 12 O 2.159417 0.000000 13 H 3.714526 2.407055 0.000000 14 H 5.550160 4.754679 2.501250 0.000000 15 H 5.954250 5.938922 4.308559 2.498612 0.000000 16 N 5.167096 5.940146 5.311938 4.587023 2.610517 17 O 5.191479 6.165593 5.974321 5.585085 3.751595 18 O 6.189704 6.905094 5.953981 4.756149 2.399899 19 O 2.934247 4.096366 5.143086 6.105908 5.491658 20 H 4.558080 6.586451 7.352326 7.967774 6.821398 21 H 4.669029 6.417642 7.248181 7.787386 6.498711 22 H 3.538336 5.522617 6.784495 7.849880 7.083781 16 17 18 19 20 16 N 0.000000 17 O 1.210310 0.000000 18 O 1.210683 2.151120 0.000000 19 O 3.738787 3.149819 4.940936 0.000000 20 H 4.632521 4.095139 5.360382 3.692588 0.000000 21 H 4.059103 3.148966 4.969030 2.664528 1.792448 22 H 5.012626 4.363386 6.014038 2.582559 1.792497 21 22 21 H 0.000000 22 H 1.782920 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212118 3.189595 -0.614876 2 8 0 -0.825216 1.820838 -0.778784 3 6 0 -0.236475 1.300239 0.286759 4 6 0 0.078949 -0.161352 0.068852 5 6 0 -0.903661 -1.145266 0.016819 6 6 0 -0.615290 -2.493016 -0.136022 7 6 0 0.709264 -2.898526 -0.206710 8 6 0 1.723590 -1.953537 -0.144784 9 6 0 1.390238 -0.615502 -0.027778 10 7 0 2.503726 0.352066 -0.046443 11 8 0 2.291891 1.432743 -0.549489 12 8 0 3.561242 -0.037168 0.394540 13 1 0 2.767720 -2.233490 -0.188902 14 1 0 0.950258 -3.947562 -0.311546 15 1 0 -1.430963 -3.200307 -0.191312 16 7 0 -2.328132 -0.772753 0.150546 17 8 0 -2.587176 0.238904 0.762344 18 8 0 -3.141927 -1.523878 -0.338640 19 8 0 0.051671 1.874733 1.293298 20 1 0 -1.653478 3.478104 -1.562727 21 1 0 -1.936699 3.267192 0.194593 22 1 0 -0.336870 3.795692 -0.388535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7159942 0.5567738 0.3404728 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1141.3666401269 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.32D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.64D-07 NBFU= 466 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.000796 0.000327 0.021666 Ang= -2.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.000654 -0.000649 -0.031139 Ang= 3.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047326969 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0032 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 -0.001472194 -0.000420664 -0.000941838 2 8 0.001773697 0.000963183 0.000588463 3 6 0.001262791 -0.003244561 0.000780152 4 6 -0.000202042 0.001409782 0.004072656 5 6 0.000072851 -0.002171902 0.000489861 6 6 0.000432483 -0.001847211 -0.000855361 7 6 -0.000131018 0.000116956 -0.002207957 8 6 -0.000378731 0.002384750 0.000067217 9 6 -0.000577156 0.003172671 -0.001033802 10 7 -0.003434669 -0.001468618 0.001239705 11 8 0.001988551 0.001181650 0.000687134 12 8 0.001383501 -0.001269643 -0.002086775 13 1 -0.000471673 0.000177869 -0.000459925 14 1 -0.000003235 0.000039266 -0.000170521 15 1 0.000209824 0.000208761 -0.000127991 16 7 0.000716935 0.001682954 -0.000052831 17 8 0.000496772 -0.001812607 -0.000432542 18 8 -0.000231654 -0.000844178 0.001032834 19 8 -0.001242706 0.001682971 0.000659841 20 1 -0.000218531 0.000026463 -0.000895020 21 1 -0.000021326 -0.000005124 -0.000189059 22 1 0.000047531 0.000037236 -0.000164241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072656 RMS 0.001319567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809247 RMS 0.001154716 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 7 6 8 ITU= 0 -1 1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00598 0.00680 0.01349 0.01492 Eigenvalues --- 0.01616 0.01644 0.01950 0.02043 0.02079 Eigenvalues --- 0.02094 0.02097 0.02110 0.02801 0.03722 Eigenvalues --- 0.10389 0.10769 0.11230 0.11799 0.15789 Eigenvalues --- 0.15995 0.16000 0.16000 0.16028 0.16107 Eigenvalues --- 0.22065 0.22682 0.23773 0.24851 0.24863 Eigenvalues --- 0.24973 0.24993 0.24997 0.24999 0.25041 Eigenvalues --- 0.26412 0.26723 0.29631 0.32185 0.34471 Eigenvalues --- 0.35368 0.35956 0.36100 0.36410 0.36616 Eigenvalues --- 0.36817 0.36883 0.41440 0.41709 0.42792 Eigenvalues --- 0.45634 0.45701 0.46416 0.50258 0.63062 Eigenvalues --- 0.97934 1.01823 1.02143 1.02841 1.05771 RFO step: Lambda=-9.17101458D-04 EMin= 3.61165329D-03 Quartic linear search produced a step of 0.05392. Iteration 1 RMS(Cart)= 0.05937324 RMS(Int)= 0.00219327 Iteration 2 RMS(Cart)= 0.00232647 RMS(Int)= 0.00008918 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00008913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70571 0.00217 0.00006 0.00390 0.00397 2.70968 R2 2.04968 0.00045 -0.00002 -0.00100 -0.00102 2.04866 R3 2.05822 0.00005 -0.00004 -0.00225 -0.00229 2.05593 R4 2.05680 0.00006 -0.00005 -0.00223 -0.00227 2.05453 R5 2.50203 0.00048 0.00000 -0.00096 -0.00097 2.50106 R6 2.85544 0.00021 0.00001 0.00299 0.00300 2.85844 R7 2.25677 -0.00133 0.00000 -0.00028 -0.00028 2.25649 R8 2.62958 -0.00365 -0.00003 -0.00368 -0.00371 2.62587 R9 2.62874 -0.00381 -0.00019 -0.00647 -0.00666 2.62208 R10 2.62049 -0.00251 0.00001 -0.00140 -0.00140 2.61909 R11 2.79383 -0.00138 -0.00008 -0.00428 -0.00435 2.78948 R12 2.62113 -0.00223 0.00002 -0.00085 -0.00083 2.62029 R13 2.04286 0.00003 -0.00003 -0.00195 -0.00198 2.04088 R14 2.62236 -0.00169 0.00004 0.00076 0.00080 2.62317 R15 2.04365 -0.00017 -0.00004 -0.00247 -0.00252 2.04114 R16 2.61517 -0.00120 0.00002 0.00080 0.00083 2.61600 R17 2.04451 -0.00056 -0.00007 -0.00376 -0.00382 2.04069 R18 2.78784 0.00132 -0.00011 0.00042 0.00030 2.78814 R19 2.28789 -0.00176 -0.00007 -0.00406 -0.00413 2.28376 R20 2.28673 0.00053 -0.00005 -0.00175 -0.00180 2.28493 R21 2.28715 0.00028 -0.00002 -0.00090 -0.00092 2.28624 R22 2.28786 0.00015 -0.00001 -0.00091 -0.00092 2.28694 A1 1.83817 0.00123 0.00008 0.00617 0.00624 1.84441 A2 1.91023 0.00002 0.00000 0.00152 0.00151 1.91174 A3 1.91649 -0.00001 0.00008 0.00218 0.00225 1.91875 A4 1.93886 -0.00048 -0.00004 -0.00315 -0.00320 1.93566 A5 1.93995 -0.00040 -0.00004 -0.00228 -0.00233 1.93762 A6 1.91851 -0.00030 -0.00006 -0.00390 -0.00397 1.91454 A7 1.98659 0.00326 0.00013 0.00949 0.00962 1.99621 A8 1.93595 0.00048 -0.00004 -0.00239 -0.00288 1.93307 A9 2.20985 -0.00008 0.00009 0.00425 0.00390 2.21375 A10 2.13707 -0.00037 -0.00005 -0.00054 -0.00103 2.13605 A11 2.14353 0.00012 0.00024 0.00518 0.00541 2.14894 A12 2.12068 -0.00100 -0.00030 -0.00808 -0.00838 2.11230 A13 2.01773 0.00088 0.00006 0.00284 0.00291 2.02064 A14 2.14658 0.00042 -0.00004 0.00056 0.00050 2.14708 A15 2.09304 -0.00117 0.00002 -0.00410 -0.00411 2.08893 A16 2.04342 0.00075 0.00003 0.00335 0.00335 2.04677 A17 2.08099 -0.00051 0.00000 -0.00160 -0.00161 2.07938 A18 2.07673 0.00009 -0.00002 -0.00061 -0.00064 2.07609 A19 2.12545 0.00042 0.00003 0.00218 0.00220 2.12766 A20 2.09053 -0.00003 0.00000 0.00022 0.00022 2.09076 A21 2.09594 -0.00004 -0.00001 -0.00066 -0.00067 2.09526 A22 2.09671 0.00007 0.00001 0.00044 0.00045 2.09716 A23 2.07844 -0.00011 -0.00006 -0.00036 -0.00042 2.07802 A24 2.12632 0.00025 0.00006 0.00235 0.00238 2.12871 A25 2.07842 -0.00014 -0.00001 -0.00202 -0.00205 2.07637 A26 2.15148 -0.00066 0.00004 -0.00146 -0.00144 2.15005 A27 2.09237 -0.00197 -0.00049 -0.01342 -0.01395 2.07842 A28 2.03896 0.00262 0.00045 0.01449 0.01488 2.05385 A29 2.04724 -0.00136 -0.00033 -0.00836 -0.00886 2.03838 A30 2.03089 0.00357 0.00024 0.01454 0.01460 2.04549 A31 2.20364 -0.00204 0.00005 -0.00442 -0.00455 2.19910 A32 2.05167 -0.00157 -0.00008 -0.00560 -0.00573 2.04594 A33 2.04291 -0.00070 -0.00009 -0.00312 -0.00325 2.03967 A34 2.18825 0.00230 0.00018 0.00913 0.00927 2.19752 D1 3.12047 0.00002 0.00013 0.00118 0.00131 3.12178 D2 -1.07711 0.00015 0.00012 0.00170 0.00183 -1.07528 D3 1.03034 -0.00021 0.00009 -0.00079 -0.00070 1.02964 D4 3.09053 -0.00044 0.00143 -0.01871 -0.01733 3.07319 D5 -0.07752 0.00092 -0.00154 0.03746 0.03597 -0.04155 D6 -1.23377 0.00014 -0.00165 -0.07047 -0.07216 -1.30593 D7 1.96384 0.00014 -0.00179 -0.06916 -0.07097 1.89287 D8 1.93299 -0.00116 0.00118 -0.12397 -0.12277 1.81022 D9 -1.15259 -0.00117 0.00104 -0.12266 -0.12158 -1.27417 D10 -3.10088 0.00017 -0.00012 0.01021 0.01013 -3.09075 D11 0.02182 -0.00008 -0.00006 -0.00233 -0.00235 0.01947 D12 -0.01225 0.00012 0.00000 0.00864 0.00866 -0.00359 D13 3.11045 -0.00013 0.00005 -0.00391 -0.00382 3.10662 D14 3.07008 -0.00010 0.00033 -0.00413 -0.00381 3.06627 D15 -0.10183 -0.00040 0.00029 -0.01985 -0.01945 -0.12127 D16 -0.01930 -0.00008 0.00020 -0.00301 -0.00282 -0.02212 D17 3.09197 -0.00038 0.00016 -0.01873 -0.01845 3.07352 D18 0.03044 -0.00009 -0.00016 -0.00852 -0.00868 0.02176 D19 -3.11707 -0.00021 -0.00010 -0.01365 -0.01376 -3.13082 D20 -3.09276 0.00018 -0.00021 0.00377 0.00359 -3.08917 D21 0.04292 0.00005 -0.00016 -0.00136 -0.00148 0.04143 D22 -0.45710 0.00099 0.00137 0.07595 0.07732 -0.37978 D23 2.71150 -0.00011 0.00092 0.05995 0.06088 2.77238 D24 2.66669 0.00075 0.00142 0.06411 0.06552 2.73222 D25 -0.44789 -0.00035 0.00098 0.04811 0.04908 -0.39881 D26 -0.01730 0.00001 0.00013 0.00237 0.00249 -0.01481 D27 3.12623 0.00005 0.00011 0.00428 0.00439 3.13062 D28 3.13037 0.00014 0.00008 0.00766 0.00774 3.13811 D29 -0.00928 0.00018 0.00005 0.00956 0.00963 0.00036 D30 -0.01238 0.00004 0.00005 0.00297 0.00304 -0.00934 D31 3.13300 0.00027 0.00005 0.01380 0.01389 -3.13629 D32 3.12727 0.00000 0.00008 0.00107 0.00114 3.12841 D33 -0.01053 0.00024 0.00007 0.01189 0.01199 0.00146 D34 0.03176 0.00000 -0.00023 -0.00264 -0.00288 0.02888 D35 -3.08038 0.00036 -0.00018 0.01308 0.01301 -3.06737 D36 -3.11351 -0.00023 -0.00022 -0.01315 -0.01339 -3.12691 D37 0.05753 0.00014 -0.00017 0.00256 0.00250 0.06003 D38 -0.55213 0.00187 0.00300 0.10117 0.10418 -0.44795 D39 2.64291 -0.00115 0.00397 0.06810 0.07208 2.71498 D40 2.56106 0.00154 0.00296 0.08621 0.08916 2.65022 D41 -0.52709 -0.00148 0.00393 0.05314 0.05706 -0.47003 Item Value Threshold Converged? Maximum Force 0.003809 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.255210 0.001800 NO RMS Displacement 0.059441 0.001200 NO Predicted change in Energy=-4.960755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029354 -0.146112 0.004458 2 8 0 0.017723 -0.172008 1.438077 3 6 0 1.197081 0.045690 1.997888 4 6 0 1.074225 0.095644 3.504684 5 6 0 0.532846 1.178373 4.186931 6 6 0 0.474698 1.247062 5.569969 7 6 0 0.999631 0.205910 6.320373 8 6 0 1.556962 -0.892708 5.680611 9 6 0 1.567168 -0.931361 4.296861 10 7 0 2.079124 -2.154187 3.649201 11 8 0 1.633812 -2.419663 2.557540 12 8 0 2.886326 -2.809802 4.266126 13 1 0 1.971224 -1.724916 6.230130 14 1 0 0.971282 0.248891 7.399268 15 1 0 0.030308 2.116203 6.032010 16 7 0 0.023756 2.338965 3.430087 17 8 0 0.445148 2.495242 2.306841 18 8 0 -0.770714 3.055166 3.996167 19 8 0 2.236534 0.214559 1.434984 20 1 0 -0.989106 -0.358109 -0.300631 21 1 0 0.340622 0.838123 -0.339097 22 1 0 0.714862 -0.900158 -0.374381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433900 0.000000 3 C 2.318219 1.323506 0.000000 4 C 3.660845 2.336387 1.512622 0.000000 5 C 4.415976 3.105653 2.552663 1.389552 0.000000 6 C 5.754492 4.392621 3.837304 2.439385 1.385963 7 C 6.399698 4.994375 4.329958 2.818834 2.390637 8 C 5.925345 4.570313 3.817402 2.438141 2.751230 9 C 4.626685 3.339168 2.525246 1.387543 2.352208 10 N 4.638758 3.614897 2.888648 2.468287 3.712961 11 O 3.776447 2.986117 2.565523 2.745357 4.100354 12 O 5.780947 4.815050 4.018990 3.507865 4.631487 13 H 6.709879 5.402913 4.652550 3.398102 3.830493 14 H 7.465017 6.051631 5.409916 3.898957 3.372725 15 H 6.438125 5.132279 4.682150 3.399971 2.129879 16 N 4.232089 3.205172 2.947372 2.478213 1.476130 17 O 3.528541 2.837546 2.580923 2.754749 2.297079 18 O 5.178999 4.192864 4.113670 3.521949 2.293036 19 O 2.654832 2.252236 1.194085 2.376712 3.377085 20 H 1.084104 2.017781 3.197758 4.352430 4.981498 21 H 1.087951 2.069535 2.612082 3.982977 4.542868 22 H 1.087211 2.073936 2.599004 4.020934 5.015874 6 7 8 9 10 6 C 0.000000 7 C 1.386599 0.000000 8 C 2.400448 1.388119 0.000000 9 C 2.749513 2.389578 1.384328 0.000000 10 N 4.222798 3.724315 2.447572 1.475420 0.000000 11 O 4.884992 4.631925 3.477221 2.290135 1.208513 12 O 4.896335 4.107805 2.728227 2.295574 1.209133 13 H 3.392352 2.163383 1.079886 2.128502 2.618609 14 H 2.142259 1.080124 2.144774 3.372389 4.589674 15 H 1.079987 2.161472 3.392301 3.828881 5.302043 16 N 2.444319 3.722365 4.226025 3.718662 4.945802 17 O 3.493828 4.653700 4.908835 4.118339 5.107739 18 O 2.701323 4.080970 4.882739 4.631253 5.948051 19 O 4.611749 5.039546 4.439955 3.154603 3.246304 20 H 6.259652 6.936201 6.522539 5.291511 5.314236 21 H 5.924717 6.721795 6.380607 5.111516 5.280419 22 H 6.324835 6.791481 6.113274 4.748463 4.429787 11 12 13 14 15 11 O 0.000000 12 O 2.154128 0.000000 13 H 3.752924 2.423159 0.000000 14 H 5.567985 4.779077 2.502535 0.000000 15 H 5.934412 5.961603 4.308202 2.498336 0.000000 16 N 5.098839 5.950047 5.305469 4.584824 2.611449 17 O 5.062812 6.159678 5.960775 5.590682 3.767312 18 O 6.150215 6.916984 5.946259 4.742449 2.380744 19 O 2.926180 4.193370 5.179322 6.097108 5.442088 20 H 4.393045 6.471865 7.299490 7.968690 6.874864 21 H 4.547089 6.402815 7.237595 7.786349 6.505443 22 H 3.427758 5.467751 6.773348 7.862296 7.113993 16 17 18 19 20 16 N 0.000000 17 O 1.209824 0.000000 18 O 1.210195 2.155378 0.000000 19 O 3.659224 3.028319 4.865413 0.000000 20 H 4.713635 4.122815 5.491867 3.707433 0.000000 21 H 4.069359 3.123773 4.994483 2.670333 1.789030 22 H 5.044158 4.334794 6.078915 2.613786 1.789627 21 22 21 H 0.000000 22 H 1.778461 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.999089 3.250526 -0.643030 2 8 0 -0.652444 1.867743 -0.797356 3 6 0 -0.178521 1.297784 0.299099 4 6 0 0.069311 -0.177076 0.072406 5 6 0 -0.951741 -1.117236 0.006014 6 6 0 -0.719272 -2.475388 -0.143237 7 6 0 0.587866 -2.933831 -0.205495 8 6 0 1.639588 -2.030558 -0.135839 9 6 0 1.359404 -0.680190 -0.015978 10 7 0 2.495871 0.260382 -0.041062 11 8 0 2.272532 1.373655 -0.454883 12 8 0 3.567541 -0.157636 0.331480 13 1 0 2.670436 -2.348395 -0.185705 14 1 0 0.786038 -3.990320 -0.311448 15 1 0 -1.563019 -3.147350 -0.197366 16 7 0 -2.356156 -0.681677 0.135889 17 8 0 -2.558689 0.377311 0.684705 18 8 0 -3.202332 -1.424445 -0.307794 19 8 0 0.016171 1.824484 1.352911 20 1 0 -1.346667 3.575862 -1.617006 21 1 0 -1.785810 3.347373 0.102172 22 1 0 -0.126478 3.818818 -0.330585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7128724 0.5645605 0.3422564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1143.9115475900 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.26D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.23D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.001384 0.004176 0.020566 Ang= -2.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047435407 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0032 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 -0.000164310 0.000037065 0.000738283 2 8 0.000247109 -0.000156819 -0.001116293 3 6 0.000000560 0.004577585 -0.001064527 4 6 0.000277787 -0.000593866 0.001449782 5 6 0.001988162 -0.000769223 0.000447213 6 6 0.000955632 -0.002427489 -0.001045635 7 6 0.000285847 -0.000519199 -0.002538254 8 6 -0.000944800 0.001997244 -0.001023096 9 6 -0.001467258 0.000862436 0.002062036 10 7 0.000511230 0.001588025 0.001221259 11 8 -0.000119408 -0.002410987 -0.002086825 12 8 0.000703323 -0.001111928 0.001208114 13 1 0.000454117 -0.000732266 0.000587988 14 1 0.000098075 -0.000052163 0.000762117 15 1 -0.000281204 0.000494667 0.000275319 16 7 -0.000209282 -0.001718640 0.000162462 17 8 -0.001010624 0.001484680 -0.000240125 18 8 -0.000345661 0.001497581 -0.000220436 19 8 -0.001203753 -0.001824477 0.000620511 20 1 -0.000667127 -0.000204462 -0.000101375 21 1 0.000347509 0.000924100 -0.000052232 22 1 0.000544077 -0.000941864 -0.000046284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577585 RMS 0.001201690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369806 RMS 0.001176720 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -1.08D-04 DEPred=-4.96D-04 R= 2.19D-01 Trust test= 2.19D-01 RLast= 2.98D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00631 0.00683 0.01349 0.01501 Eigenvalues --- 0.01639 0.01691 0.01979 0.02043 0.02078 Eigenvalues --- 0.02093 0.02097 0.02115 0.02810 0.05053 Eigenvalues --- 0.09842 0.10387 0.10725 0.11417 0.15862 Eigenvalues --- 0.15994 0.16000 0.16005 0.16018 0.16111 Eigenvalues --- 0.22072 0.23575 0.23840 0.24810 0.24846 Eigenvalues --- 0.24968 0.24989 0.24998 0.25014 0.25054 Eigenvalues --- 0.26628 0.28632 0.29607 0.33235 0.34829 Eigenvalues --- 0.35386 0.36059 0.36367 0.36606 0.36818 Eigenvalues --- 0.36880 0.37659 0.41578 0.41988 0.43886 Eigenvalues --- 0.45655 0.45776 0.50017 0.52622 0.62946 Eigenvalues --- 0.99033 1.01819 1.02323 1.02880 1.06140 RFO step: Lambda=-2.09793286D-04 EMin= 3.60795715D-03 Quartic linear search produced a step of -0.43668. Iteration 1 RMS(Cart)= 0.03075344 RMS(Int)= 0.00054724 Iteration 2 RMS(Cart)= 0.00060547 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70968 -0.00054 -0.00173 0.00176 0.00003 2.70971 R2 2.04866 0.00069 0.00045 0.00110 0.00155 2.05021 R3 2.05593 0.00095 0.00100 0.00084 0.00184 2.05777 R4 2.05453 0.00102 0.00099 0.00098 0.00197 2.05650 R5 2.50106 0.00002 0.00042 0.00016 0.00058 2.50164 R6 2.85844 0.00087 -0.00131 0.00267 0.00136 2.85980 R7 2.25649 -0.00160 0.00012 -0.00128 -0.00116 2.25533 R8 2.62587 -0.00050 0.00162 -0.00356 -0.00194 2.62394 R9 2.62208 0.00215 0.00291 -0.00089 0.00202 2.62410 R10 2.61909 -0.00141 0.00061 -0.00334 -0.00272 2.61637 R11 2.78948 0.00169 0.00190 0.00031 0.00221 2.79169 R12 2.62029 -0.00196 0.00036 -0.00405 -0.00369 2.61660 R13 2.04088 0.00063 0.00087 0.00041 0.00128 2.04215 R14 2.62317 -0.00283 -0.00035 -0.00418 -0.00454 2.61863 R15 2.04114 0.00076 0.00110 0.00034 0.00143 2.04257 R16 2.61600 -0.00160 -0.00036 -0.00215 -0.00252 2.61348 R17 2.04069 0.00104 0.00167 0.00007 0.00174 2.04243 R18 2.78814 0.00183 -0.00013 0.00354 0.00341 2.79155 R19 2.28376 0.00245 0.00180 -0.00051 0.00129 2.28505 R20 2.28493 0.00169 0.00079 0.00034 0.00112 2.28605 R21 2.28624 0.00006 0.00040 -0.00007 0.00033 2.28657 R22 2.28694 0.00101 0.00040 0.00037 0.00078 2.28771 A1 1.84441 -0.00004 -0.00272 0.00348 0.00076 1.84517 A2 1.91174 -0.00023 -0.00066 -0.00008 -0.00074 1.91100 A3 1.91875 -0.00047 -0.00098 -0.00122 -0.00220 1.91655 A4 1.93566 0.00026 0.00140 -0.00057 0.00083 1.93649 A5 1.93762 0.00008 0.00102 -0.00107 -0.00004 1.93758 A6 1.91454 0.00037 0.00173 -0.00044 0.00129 1.91583 A7 1.99621 -0.00041 -0.00420 0.00467 0.00047 1.99668 A8 1.93307 0.00119 0.00126 0.00213 0.00351 1.93658 A9 2.21375 -0.00084 -0.00170 -0.00070 -0.00228 2.21146 A10 2.13605 -0.00032 0.00045 -0.00150 -0.00093 2.13512 A11 2.14894 -0.00156 -0.00236 -0.00275 -0.00512 2.14382 A12 2.11230 0.00243 0.00366 0.00221 0.00585 2.11815 A13 2.02064 -0.00088 -0.00127 0.00019 -0.00108 2.01956 A14 2.14708 -0.00038 -0.00022 -0.00013 -0.00036 2.14672 A15 2.08893 0.00203 0.00179 0.00184 0.00361 2.09255 A16 2.04677 -0.00164 -0.00146 -0.00148 -0.00297 2.04380 A17 2.07938 0.00092 0.00070 0.00077 0.00148 2.08087 A18 2.07609 -0.00046 0.00028 -0.00096 -0.00069 2.07540 A19 2.12766 -0.00046 -0.00096 0.00017 -0.00079 2.12686 A20 2.09076 0.00013 -0.00010 -0.00036 -0.00046 2.09030 A21 2.09526 0.00006 0.00029 0.00024 0.00054 2.09580 A22 2.09716 -0.00019 -0.00020 0.00011 -0.00008 2.09708 A23 2.07802 0.00051 0.00018 0.00109 0.00127 2.07929 A24 2.12871 -0.00032 -0.00104 0.00024 -0.00080 2.12791 A25 2.07637 -0.00018 0.00089 -0.00137 -0.00047 2.07590 A26 2.15005 -0.00031 0.00063 -0.00165 -0.00103 2.14902 A27 2.07842 0.00437 0.00609 0.00400 0.01008 2.08850 A28 2.05385 -0.00404 -0.00650 -0.00211 -0.00862 2.04523 A29 2.03838 0.00313 0.00387 0.00302 0.00697 2.04535 A30 2.04549 -0.00176 -0.00637 0.00358 -0.00272 2.04277 A31 2.19910 -0.00139 0.00198 -0.00631 -0.00425 2.19485 A32 2.04594 0.00195 0.00250 0.00095 0.00342 2.04936 A33 2.03967 0.00024 0.00142 -0.00096 0.00042 2.04009 A34 2.19752 -0.00220 -0.00405 -0.00011 -0.00419 2.19333 D1 3.12178 0.00002 -0.00057 0.00432 0.00375 3.12553 D2 -1.07528 0.00018 -0.00080 0.00558 0.00478 -1.07050 D3 1.02964 0.00020 0.00031 0.00422 0.00453 1.03416 D4 3.07319 0.00123 0.00757 0.01272 0.02030 3.09350 D5 -0.04155 -0.00033 -0.01571 0.01549 -0.00024 -0.04179 D6 -1.30593 -0.00018 0.03151 0.00089 0.03241 -1.27353 D7 1.89287 -0.00002 0.03099 0.00861 0.03961 1.93248 D8 1.81022 0.00128 0.05361 -0.00173 0.05187 1.86209 D9 -1.27417 0.00144 0.05309 0.00599 0.05908 -1.21509 D10 -3.09075 0.00011 -0.00442 0.01280 0.00835 -3.08240 D11 0.01947 0.00060 0.00103 0.02182 0.02283 0.04230 D12 -0.00359 0.00006 -0.00378 0.00552 0.00175 -0.00185 D13 3.10662 0.00055 0.00167 0.01454 0.01622 3.12285 D14 3.06627 -0.00030 0.00167 -0.01406 -0.01242 3.05385 D15 -0.12127 0.00011 0.00849 -0.00763 0.00085 -0.12042 D16 -0.02212 -0.00012 0.00123 -0.00678 -0.00555 -0.02767 D17 3.07352 0.00029 0.00806 -0.00035 0.00772 3.08124 D18 0.02176 0.00005 0.00379 -0.00099 0.00279 0.02455 D19 -3.13082 0.00013 0.00601 -0.00281 0.00319 -3.12763 D20 -3.08917 -0.00048 -0.00157 -0.00986 -0.01142 -3.10059 D21 0.04143 -0.00041 0.00065 -0.01167 -0.01102 0.03041 D22 -0.37978 -0.00021 -0.03376 0.04703 0.01327 -0.36651 D23 2.77238 0.00025 -0.02659 0.05799 0.03140 2.80378 D24 2.73222 0.00027 -0.02861 0.05556 0.02695 2.75916 D25 -0.39881 0.00072 -0.02143 0.06651 0.04508 -0.35373 D26 -0.01481 -0.00010 -0.00109 -0.00262 -0.00371 -0.01852 D27 3.13062 -0.00009 -0.00192 -0.00081 -0.00272 3.12790 D28 3.13811 -0.00017 -0.00338 -0.00074 -0.00412 3.13399 D29 0.00036 -0.00017 -0.00421 0.00107 -0.00314 -0.00278 D30 -0.00934 0.00000 -0.00133 0.00139 0.00007 -0.00927 D31 -3.13629 -0.00014 -0.00607 0.00507 -0.00100 -3.13729 D32 3.12841 0.00000 -0.00050 -0.00043 -0.00092 3.12749 D33 0.00146 -0.00014 -0.00524 0.00325 -0.00199 -0.00053 D34 0.02888 0.00010 0.00126 0.00353 0.00478 0.03366 D35 -3.06737 -0.00051 -0.00568 -0.00297 -0.00865 -3.07601 D36 -3.12691 0.00024 0.00585 -0.00003 0.00581 -3.12110 D37 0.06003 -0.00037 -0.00109 -0.00653 -0.00761 0.05242 D38 -0.44795 -0.00070 -0.04549 0.03944 -0.00606 -0.45401 D39 2.71498 0.00031 -0.03148 0.02533 -0.00615 2.70883 D40 2.65022 -0.00023 -0.03893 0.04552 0.00659 2.65681 D41 -0.47003 0.00078 -0.02492 0.03141 0.00650 -0.46353 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.134167 0.001800 NO RMS Displacement 0.030693 0.001200 NO Predicted change in Energy=-2.533758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031579 -0.119556 -0.005366 2 8 0 0.008702 -0.129297 1.428333 3 6 0 1.192363 0.043581 1.995378 4 6 0 1.069099 0.087325 3.503054 5 6 0 0.529274 1.170879 4.183133 6 6 0 0.476946 1.243914 5.564738 7 6 0 1.008356 0.210005 6.316985 8 6 0 1.562944 -0.889082 5.680860 9 6 0 1.564862 -0.937081 4.298700 10 7 0 2.088999 -2.165169 3.666819 11 8 0 1.653329 -2.454810 2.576656 12 8 0 2.900171 -2.804571 4.296587 13 1 0 1.983751 -1.717112 6.233520 14 1 0 0.986325 0.258609 7.396550 15 1 0 0.030097 2.113356 6.025418 16 7 0 -0.003126 2.323342 3.427620 17 8 0 0.384804 2.471787 2.291146 18 8 0 -0.768652 3.055627 4.013533 19 8 0 2.240579 0.160960 1.436953 20 1 0 -0.994068 -0.287111 -0.316868 21 1 0 0.392377 0.846008 -0.356457 22 1 0 0.684157 -0.910798 -0.369196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433914 0.000000 3 C 2.318838 1.323813 0.000000 4 C 3.664459 2.340050 1.513339 0.000000 5 C 4.410946 3.090368 2.548874 1.388527 0.000000 6 C 5.751822 4.383469 3.833138 2.436982 1.384523 7 C 6.405843 5.001336 4.328724 2.817259 2.388750 8 C 5.938890 4.590961 3.819682 2.437230 2.748655 9 C 4.641582 3.363504 2.530958 1.388612 2.351446 10 N 4.680006 3.671952 2.911400 2.478053 3.718675 11 O 3.840615 3.071068 2.606210 2.768030 4.121880 12 O 5.826227 4.872839 4.040314 3.513628 4.630144 13 H 6.729551 5.432476 4.657057 3.398239 3.828849 14 H 7.472811 6.060184 5.409376 3.898140 3.371525 15 H 6.430883 5.114992 4.677185 3.398036 2.128722 16 N 4.213591 3.164289 2.945814 2.480952 1.477301 17 O 3.480487 2.766141 2.576007 2.760912 2.300618 18 O 5.183985 4.175078 4.122008 3.528276 2.294700 19 O 2.653046 2.250689 1.193472 2.376250 3.389692 20 H 1.084924 2.018955 3.199425 4.357599 4.969539 21 H 1.088924 2.069759 2.610555 3.991163 4.553258 22 H 1.088253 2.073184 2.600062 4.017306 5.008100 6 7 8 9 10 6 C 0.000000 7 C 1.384645 0.000000 8 C 2.396362 1.385719 0.000000 9 C 2.746480 2.387254 1.382994 0.000000 10 N 4.221689 3.719223 2.441616 1.477224 0.000000 11 O 4.898272 4.637596 3.477895 2.297120 1.209197 12 O 4.885740 4.092510 2.715416 2.295772 1.209728 13 H 3.389013 2.161514 1.080808 2.127779 2.607640 14 H 2.141455 1.080883 2.143193 3.370617 4.582737 15 H 1.080662 2.159803 3.388654 3.826517 5.301683 16 N 2.441906 3.719909 4.224847 3.721253 4.957916 17 O 3.497508 4.659598 4.916667 4.128340 5.128169 18 O 2.690735 4.069547 4.876171 4.633393 5.961803 19 O 4.617554 5.033438 4.424085 3.138772 3.225858 20 H 6.253096 6.947290 6.547780 5.317336 5.376075 21 H 5.935152 6.731922 6.389833 5.120998 5.304005 22 H 6.316430 6.787218 6.113584 4.750324 4.453813 11 12 13 14 15 11 O 0.000000 12 O 2.152930 0.000000 13 H 3.745134 2.402936 0.000000 14 H 5.571258 4.759795 2.500194 0.000000 15 H 5.949537 5.950814 4.304945 2.496890 0.000000 16 N 5.128227 5.956486 5.305282 4.581980 2.606483 17 O 5.095295 6.179710 5.970412 5.596886 3.768167 18 O 6.188338 6.919704 5.939958 4.727373 2.360838 19 O 2.913081 4.172163 5.157536 6.090935 5.454549 20 H 4.481084 6.541152 7.336205 7.982267 6.858262 21 H 4.592228 6.423907 7.247749 7.797880 6.516575 22 H 3.464291 5.501511 6.777532 7.859111 7.103829 16 17 18 19 20 16 N 0.000000 17 O 1.209999 0.000000 18 O 1.210606 2.153589 0.000000 19 O 3.697683 3.084391 4.906458 0.000000 20 H 4.670934 4.039126 5.475133 3.706697 0.000000 21 H 4.081443 3.106931 5.032615 2.664857 1.791021 22 H 5.034663 4.313805 6.086994 2.614056 1.791135 21 22 21 H 0.000000 22 H 1.780917 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114903 3.226712 -0.617804 2 8 0 -0.752698 1.848431 -0.776741 3 6 0 -0.214425 1.296795 0.299567 4 6 0 0.075081 -0.170515 0.068523 5 6 0 -0.922366 -1.134822 0.011793 6 6 0 -0.657410 -2.486206 -0.131262 7 6 0 0.657903 -2.914316 -0.193819 8 6 0 1.686511 -1.987639 -0.135062 9 6 0 1.377019 -0.644178 -0.025504 10 7 0 2.502702 0.312023 -0.052134 11 8 0 2.273154 1.424288 -0.467262 12 8 0 3.578692 -0.094561 0.322532 13 1 0 2.725066 -2.282732 -0.184752 14 1 0 0.880775 -3.967344 -0.292645 15 1 0 -1.485630 -3.178599 -0.180991 16 7 0 -2.339986 -0.735454 0.127018 17 8 0 -2.577850 0.331987 0.644791 18 8 0 -3.165284 -1.522497 -0.279198 19 8 0 0.023146 1.838821 1.335976 20 1 0 -1.520482 3.536355 -1.575242 21 1 0 -1.861876 3.317669 0.169287 22 1 0 -0.234593 3.811932 -0.359220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7143522 0.5619647 0.3403145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1143.0690618144 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.23D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.25D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000669 -0.002210 -0.012140 Ang= 1.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047568813 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0032 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 0.000199358 0.000149846 0.000612479 2 8 0.000439164 -0.001859206 -0.000563866 3 6 -0.000980631 0.001080062 -0.000830329 4 6 0.000236496 -0.000610720 0.000159837 5 6 -0.000306001 -0.000738375 -0.000171946 6 6 0.000170713 -0.000392566 0.000229129 7 6 0.000053932 -0.000063640 -0.000359257 8 6 -0.000342122 0.000157708 -0.000283999 9 6 -0.000138702 0.000429220 0.000352344 10 7 0.000598847 0.000716062 -0.000732217 11 8 -0.000967816 -0.000442223 -0.000689759 12 8 0.000485336 -0.000559276 0.001192534 13 1 0.000155949 -0.000267738 0.000142403 14 1 0.000064069 0.000009101 0.000249543 15 1 -0.000021899 0.000065230 0.000074114 16 7 0.002361148 0.001371197 0.000493485 17 8 -0.000637794 0.000790371 0.000217842 18 8 -0.001114407 0.000062370 -0.000544829 19 8 -0.000256469 0.000100058 0.000351671 20 1 -0.000197604 -0.000062435 0.000101879 21 1 -0.000000513 0.000304435 -0.000009648 22 1 0.000198946 -0.000239482 0.000008589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361148 RMS 0.000618025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937001 RMS 0.000617159 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 DE= -1.33D-04 DEPred=-2.53D-04 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.1213D-01 3.7299D-01 Trust test= 5.27D-01 RLast= 1.24D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00677 0.01307 0.01385 0.01494 Eigenvalues --- 0.01641 0.01758 0.01979 0.02077 0.02093 Eigenvalues --- 0.02095 0.02114 0.02656 0.03894 0.04832 Eigenvalues --- 0.09812 0.10396 0.10726 0.11577 0.15877 Eigenvalues --- 0.15996 0.16000 0.16006 0.16023 0.16107 Eigenvalues --- 0.22071 0.23610 0.23790 0.24635 0.24879 Eigenvalues --- 0.24948 0.24992 0.25001 0.25005 0.25185 Eigenvalues --- 0.26392 0.29311 0.30458 0.33351 0.35360 Eigenvalues --- 0.35739 0.36058 0.36366 0.36618 0.36819 Eigenvalues --- 0.36884 0.37413 0.41538 0.42789 0.43994 Eigenvalues --- 0.45665 0.45845 0.49816 0.51090 0.62973 Eigenvalues --- 0.99637 1.01839 1.02613 1.02927 1.05719 RFO step: Lambda=-2.69229648D-04 EMin= 1.96490331D-03 Quartic linear search produced a step of -0.32314. Iteration 1 RMS(Cart)= 0.06252861 RMS(Int)= 0.00135107 Iteration 2 RMS(Cart)= 0.00263571 RMS(Int)= 0.00006042 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00006040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70971 -0.00070 -0.00001 -0.00070 -0.00071 2.70899 R2 2.05021 0.00016 -0.00050 0.00018 -0.00032 2.04989 R3 2.05777 0.00027 -0.00059 0.00015 -0.00044 2.05732 R4 2.05650 0.00030 -0.00064 0.00046 -0.00018 2.05632 R5 2.50164 -0.00043 -0.00019 -0.00170 -0.00189 2.49976 R6 2.85980 0.00030 -0.00044 0.00631 0.00587 2.86567 R7 2.25533 -0.00038 0.00037 -0.00110 -0.00073 2.25460 R8 2.62394 0.00122 0.00063 0.00111 0.00174 2.62567 R9 2.62410 0.00013 -0.00065 0.00473 0.00408 2.62817 R10 2.61637 0.00039 0.00088 -0.00074 0.00014 2.61651 R11 2.79169 0.00145 -0.00072 0.00374 0.00302 2.79472 R12 2.61660 -0.00023 0.00119 -0.00299 -0.00180 2.61480 R13 2.04215 0.00010 -0.00041 -0.00054 -0.00095 2.04121 R14 2.61863 -0.00047 0.00147 -0.00356 -0.00209 2.61654 R15 2.04257 0.00025 -0.00046 -0.00022 -0.00069 2.04189 R16 2.61348 -0.00036 0.00081 -0.00084 -0.00003 2.61345 R17 2.04243 0.00033 -0.00056 -0.00028 -0.00084 2.04159 R18 2.79155 0.00036 -0.00110 0.00448 0.00338 2.79493 R19 2.28505 0.00107 -0.00042 -0.00124 -0.00165 2.28340 R20 2.28605 0.00124 -0.00036 -0.00035 -0.00071 2.28534 R21 2.28657 -0.00030 -0.00011 -0.00104 -0.00115 2.28542 R22 2.28771 0.00047 -0.00025 0.00004 -0.00021 2.28751 A1 1.84517 -0.00022 -0.00025 0.00152 0.00127 1.84644 A2 1.91100 -0.00004 0.00024 0.00101 0.00125 1.91225 A3 1.91655 -0.00012 0.00071 -0.00149 -0.00078 1.91577 A4 1.93649 0.00009 -0.00027 -0.00012 -0.00039 1.93611 A5 1.93758 0.00011 0.00001 -0.00083 -0.00081 1.93676 A6 1.91583 0.00016 -0.00042 -0.00005 -0.00046 1.91537 A7 1.99668 -0.00053 -0.00015 0.00032 0.00017 1.99685 A8 1.93658 0.00072 -0.00113 0.00128 -0.00018 1.93641 A9 2.21146 -0.00012 0.00074 0.00076 0.00117 2.21264 A10 2.13512 -0.00059 0.00030 -0.00173 -0.00175 2.13337 A11 2.14382 0.00135 0.00165 -0.00230 -0.00065 2.14317 A12 2.11815 -0.00105 -0.00189 0.00334 0.00144 2.11959 A13 2.01956 -0.00030 0.00035 -0.00161 -0.00127 2.01829 A14 2.14672 -0.00064 0.00012 -0.00102 -0.00090 2.14582 A15 2.09255 0.00194 -0.00117 0.00643 0.00527 2.09782 A16 2.04380 -0.00130 0.00096 -0.00531 -0.00434 2.03946 A17 2.08087 0.00045 -0.00048 0.00267 0.00219 2.08305 A18 2.07540 -0.00020 0.00022 -0.00197 -0.00176 2.07364 A19 2.12686 -0.00025 0.00026 -0.00076 -0.00051 2.12635 A20 2.09030 0.00001 0.00015 -0.00115 -0.00100 2.08930 A21 2.09580 0.00001 -0.00017 0.00074 0.00057 2.09637 A22 2.09708 -0.00002 0.00003 0.00040 0.00043 2.09751 A23 2.07929 0.00004 -0.00041 0.00217 0.00175 2.08104 A24 2.12791 0.00000 0.00026 0.00029 0.00054 2.12845 A25 2.07590 -0.00004 0.00015 -0.00252 -0.00237 2.07353 A26 2.14902 0.00044 0.00033 -0.00126 -0.00092 2.14810 A27 2.08850 0.00029 -0.00326 0.01064 0.00739 2.09589 A28 2.04523 -0.00074 0.00278 -0.00918 -0.00639 2.03884 A29 2.04535 0.00008 -0.00225 0.00782 0.00545 2.05080 A30 2.04277 -0.00063 0.00088 -0.00082 -0.00006 2.04271 A31 2.19485 0.00052 0.00137 -0.00644 -0.00519 2.18966 A32 2.04936 0.00106 -0.00110 0.00577 0.00464 2.05400 A33 2.04009 0.00016 -0.00014 0.00034 0.00019 2.04028 A34 2.19333 -0.00119 0.00135 -0.00587 -0.00453 2.18880 D1 3.12553 -0.00009 -0.00121 0.00412 0.00291 3.12844 D2 -1.07050 -0.00013 -0.00154 0.00537 0.00383 -1.06667 D3 1.03416 -0.00004 -0.00146 0.00502 0.00355 1.03772 D4 3.09350 0.00057 -0.00656 0.04701 0.04048 3.13398 D5 -0.04179 -0.00080 0.00008 -0.00763 -0.00758 -0.04937 D6 -1.27353 -0.00183 -0.01047 -0.09706 -0.10751 -1.38103 D7 1.93248 -0.00184 -0.01280 -0.08597 -0.09875 1.83373 D8 1.86209 -0.00052 -0.01676 -0.04520 -0.06199 1.80010 D9 -1.21509 -0.00053 -0.01909 -0.03412 -0.05323 -1.26832 D10 -3.08240 -0.00028 -0.00270 0.01308 0.01039 -3.07201 D11 0.04230 -0.00068 -0.00738 0.02005 0.01267 0.05497 D12 -0.00185 -0.00030 -0.00056 0.00276 0.00219 0.00034 D13 3.12285 -0.00070 -0.00524 0.00972 0.00448 3.12733 D14 3.05385 0.00028 0.00401 -0.01700 -0.01298 3.04087 D15 -0.12042 0.00001 -0.00028 -0.00980 -0.01008 -0.13050 D16 -0.02767 0.00021 0.00179 -0.00662 -0.00483 -0.03250 D17 3.08124 -0.00006 -0.00250 0.00058 -0.00193 3.07931 D18 0.02455 0.00021 -0.00090 0.00243 0.00152 0.02607 D19 -3.12763 -0.00002 -0.00103 -0.00406 -0.00509 -3.13272 D20 -3.10059 0.00057 0.00369 -0.00447 -0.00078 -3.10137 D21 0.03041 0.00034 0.00356 -0.01095 -0.00739 0.02302 D22 -0.36651 0.00016 -0.00429 0.05206 0.04778 -0.31874 D23 2.80378 -0.00084 -0.01015 0.04341 0.03326 2.83705 D24 2.75916 -0.00021 -0.00871 0.05866 0.04995 2.80911 D25 -0.35373 -0.00121 -0.01457 0.05001 0.03544 -0.31829 D26 -0.01852 -0.00001 0.00120 -0.00396 -0.00276 -0.02128 D27 3.12790 -0.00011 0.00088 -0.00366 -0.00278 3.12512 D28 3.13399 0.00022 0.00133 0.00273 0.00407 3.13805 D29 -0.00278 0.00012 0.00101 0.00303 0.00404 0.00127 D30 -0.00927 -0.00009 -0.00002 0.00020 0.00017 -0.00910 D31 -3.13729 -0.00002 0.00032 0.00561 0.00593 -3.13136 D32 3.12749 0.00002 0.00030 -0.00010 0.00020 3.12769 D33 -0.00053 0.00009 0.00064 0.00531 0.00595 0.00542 D34 0.03366 -0.00002 -0.00154 0.00534 0.00380 0.03745 D35 -3.07601 0.00023 0.00279 -0.00204 0.00074 -3.07527 D36 -3.12110 -0.00008 -0.00188 0.00011 -0.00176 -3.12286 D37 0.05242 0.00017 0.00246 -0.00727 -0.00481 0.04761 D38 -0.45401 -0.00055 0.00196 0.05211 0.05407 -0.39994 D39 2.70883 0.00058 0.00199 0.02543 0.02742 2.73625 D40 2.65681 -0.00078 -0.00213 0.05901 0.05688 2.71369 D41 -0.46353 0.00034 -0.00210 0.03233 0.03023 -0.43330 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.292105 0.001800 NO RMS Displacement 0.063106 0.001200 NO Predicted change in Energy=-1.950855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056294 -0.195498 -0.012800 2 8 0 0.022395 -0.170969 1.420126 3 6 0 1.184772 0.101218 1.989891 4 6 0 1.057271 0.117660 3.500879 5 6 0 0.533536 1.198029 4.200213 6 6 0 0.489203 1.249808 5.583132 7 6 0 1.012416 0.200760 6.318218 8 6 0 1.548895 -0.895238 5.663903 9 6 0 1.542173 -0.926405 4.281290 10 7 0 2.049033 -2.158585 3.639182 11 8 0 1.655826 -2.409186 2.524450 12 8 0 2.829247 -2.828932 4.275130 13 1 0 1.958419 -1.738069 6.201594 14 1 0 0.998082 0.235257 7.398091 15 1 0 0.059489 2.119644 6.057974 16 7 0 0.006568 2.371512 3.470563 17 8 0 0.343016 2.513906 2.317673 18 8 0 -0.717418 3.120197 4.087503 19 8 0 2.228124 0.273367 1.437411 20 1 0 -0.952100 -0.441686 -0.327805 21 1 0 0.352792 0.782830 -0.387242 22 1 0 0.764833 -0.948817 -0.351281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433537 0.000000 3 C 2.317816 1.322814 0.000000 4 C 3.666874 2.341753 1.516448 0.000000 5 C 4.463088 3.140749 2.551985 1.389447 0.000000 6 C 5.795754 4.423475 3.835942 2.437260 1.384597 7 C 6.415058 5.010950 4.332901 2.818920 2.389522 8 C 5.911213 4.567757 3.824117 2.438509 2.748655 9 C 4.602311 3.326660 2.536583 1.390770 2.353113 10 N 4.600184 3.603066 2.928108 2.486767 3.725365 11 O 3.727808 2.982824 2.609554 2.774280 4.132761 12 O 5.745483 4.805646 4.063544 3.524453 4.635980 13 H 6.679543 5.391329 4.660467 3.398479 3.828379 14 H 7.482902 6.070671 5.413081 3.899435 3.371818 15 H 6.497245 5.172805 4.678633 3.397388 2.127292 16 N 4.327335 3.266305 2.955467 2.486914 1.478901 17 O 3.585273 2.849024 2.576248 2.766249 2.304732 18 O 5.329630 4.300465 4.139148 3.536790 2.296154 19 O 2.653260 2.250105 1.193085 2.377613 3.370416 20 H 1.084756 2.019453 3.198856 4.359961 5.039715 21 H 1.088689 2.070139 2.609128 4.007023 4.609751 22 H 1.088157 2.072232 2.600002 4.007746 5.037713 6 7 8 9 10 6 C 0.000000 7 C 1.383693 0.000000 8 C 2.393887 1.384612 0.000000 9 C 2.745804 2.387513 1.382980 0.000000 10 N 4.222458 3.717300 2.438377 1.479013 0.000000 11 O 4.909662 4.649566 3.487067 2.301748 1.208321 12 O 4.880860 4.080945 2.703177 2.297000 1.209350 13 H 3.386518 2.160459 1.080364 2.125942 2.598269 14 H 2.140642 1.080520 2.142154 3.370452 4.578688 15 H 1.080160 2.158220 3.385726 3.825359 5.302084 16 N 2.440103 3.719278 4.226247 3.727145 4.972110 17 O 3.504645 4.669379 4.926831 4.138781 5.146751 18 O 2.681641 4.060976 4.872877 4.638782 5.976604 19 O 4.600466 5.030457 4.437367 3.161903 3.285462 20 H 6.314877 6.960005 6.508551 5.263088 5.262274 21 H 5.990162 6.762921 6.392412 5.111879 5.266996 22 H 6.334601 6.772373 6.066305 4.697390 4.363084 11 12 13 14 15 11 O 0.000000 12 O 2.148950 0.000000 13 H 3.750113 2.378989 0.000000 14 H 5.583734 4.742922 2.499574 0.000000 15 H 5.961911 5.944620 4.302153 2.495553 0.000000 16 N 5.144925 5.971554 5.306308 4.579537 2.600180 17 O 5.099319 6.209581 5.981109 5.606425 3.771695 18 O 6.216872 6.928649 5.935675 4.714426 2.342530 19 O 2.950469 4.247147 5.178422 6.086392 5.427829 20 H 4.336783 6.417518 7.265313 7.996932 6.954272 21 H 4.512739 6.396512 7.235035 7.831197 6.588923 22 H 3.346098 5.403731 6.707290 7.842781 7.140834 16 17 18 19 20 16 N 0.000000 17 O 1.209392 0.000000 18 O 1.210497 2.150445 0.000000 19 O 3.670317 3.057532 4.878899 0.000000 20 H 4.822937 4.172697 5.677766 3.706900 0.000000 21 H 4.186459 3.211430 5.160618 2.665667 1.790451 22 H 5.119184 4.392231 6.201351 2.614263 1.790416 21 22 21 H 0.000000 22 H 1.780358 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.671810 3.350870 -0.635356 2 8 0 -0.486729 1.937625 -0.788687 3 6 0 -0.122266 1.310777 0.317688 4 6 0 0.040446 -0.176384 0.069717 5 6 0 -1.037331 -1.050895 0.004970 6 6 0 -0.888671 -2.419706 -0.141199 7 6 0 0.383255 -2.961634 -0.197073 8 6 0 1.487453 -2.128779 -0.131902 9 6 0 1.297968 -0.763214 -0.022534 10 7 0 2.511064 0.082604 -0.044226 11 8 0 2.384951 1.230015 -0.401415 12 8 0 3.547666 -0.433872 0.303964 13 1 0 2.496348 -2.511991 -0.181567 14 1 0 0.513588 -4.029728 -0.295622 15 1 0 -1.773647 -3.036919 -0.192305 16 7 0 -2.419886 -0.536664 0.111062 17 8 0 -2.574492 0.566555 0.581842 18 8 0 -3.306711 -1.267402 -0.269550 19 8 0 0.103886 1.807500 1.378619 20 1 0 -0.951367 3.720159 -1.616258 21 1 0 -1.461309 3.538523 0.090400 22 1 0 0.255340 3.808799 -0.296563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7078093 0.5624795 0.3390874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1141.7105948467 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.19D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.21D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998814 -0.001982 0.005790 0.048298 Ang= -5.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047583689 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0032 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 0.000204210 0.000222212 0.000105656 2 8 -0.000781383 0.001657267 -0.000812885 3 6 -0.000096233 -0.005009981 0.001138142 4 6 0.000492233 0.000862746 -0.000618121 5 6 0.000509811 -0.000737850 0.000189193 6 6 0.000291222 0.000275429 -0.000151680 7 6 -0.000124756 0.000257772 -0.000067509 8 6 -0.000858493 -0.000483827 -0.000488245 9 6 -0.001157656 -0.000037098 0.000185571 10 7 0.004322120 0.003339417 -0.002408851 11 8 -0.002818545 -0.000134543 -0.001408092 12 8 -0.000050708 -0.001518188 0.002921454 13 1 0.000312090 -0.000271813 0.000360552 14 1 0.000062010 -0.000023784 0.000562158 15 1 -0.000319613 0.000287810 0.000239783 16 7 0.000254072 0.000273953 -0.000014791 17 8 0.000351191 -0.000904782 -0.000744075 18 8 -0.000621363 0.000478905 0.000388243 19 8 -0.000147923 0.001559867 0.000185271 20 1 -0.000340263 0.000016629 0.000267190 21 1 0.000156626 0.000357480 -0.000001701 22 1 0.000361350 -0.000467622 0.000172737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009981 RMS 0.001221559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340361 RMS 0.000818150 Search for a local minimum. Step number 11 out of a maximum of 107 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 7 6 8 9 10 11 DE= -1.49D-05 DEPred=-1.95D-04 R= 7.63D-02 Trust test= 7.63D-02 RLast= 2.14D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00208 0.00707 0.01328 0.01422 0.01509 Eigenvalues --- 0.01641 0.01921 0.02069 0.02089 0.02093 Eigenvalues --- 0.02112 0.02367 0.02716 0.04566 0.05598 Eigenvalues --- 0.10386 0.10714 0.11284 0.12830 0.15920 Eigenvalues --- 0.15993 0.15999 0.16012 0.16030 0.16234 Eigenvalues --- 0.22067 0.23601 0.24134 0.24411 0.24861 Eigenvalues --- 0.24943 0.24994 0.25004 0.25042 0.25491 Eigenvalues --- 0.27444 0.29329 0.31139 0.33343 0.35366 Eigenvalues --- 0.35517 0.36063 0.36377 0.36542 0.36761 Eigenvalues --- 0.36837 0.36940 0.41895 0.42783 0.44058 Eigenvalues --- 0.45408 0.45730 0.46130 0.50863 0.62916 Eigenvalues --- 1.00319 1.01869 1.02578 1.03036 1.05329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.36075283D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43851 0.56149 Iteration 1 RMS(Cart)= 0.03265549 RMS(Int)= 0.00035929 Iteration 2 RMS(Cart)= 0.00069346 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70899 -0.00055 0.00040 -0.00074 -0.00034 2.70866 R2 2.04989 0.00025 0.00018 0.00052 0.00070 2.05059 R3 2.05732 0.00037 0.00025 0.00076 0.00101 2.05833 R4 2.05632 0.00048 0.00010 0.00084 0.00094 2.05726 R5 2.49976 0.00016 0.00106 0.00020 0.00126 2.50102 R6 2.86567 -0.00111 -0.00330 -0.00105 -0.00435 2.86132 R7 2.25460 0.00000 0.00041 -0.00016 0.00025 2.25485 R8 2.62567 -0.00081 -0.00098 0.00002 -0.00096 2.62471 R9 2.62817 -0.00161 -0.00229 -0.00096 -0.00325 2.62492 R10 2.61651 0.00025 -0.00008 0.00013 0.00005 2.61656 R11 2.79472 0.00004 -0.00170 0.00127 -0.00043 2.79429 R12 2.61480 0.00048 0.00101 -0.00007 0.00094 2.61574 R13 2.04121 0.00045 0.00053 0.00066 0.00119 2.04240 R14 2.61654 0.00076 0.00117 -0.00020 0.00098 2.61751 R15 2.04189 0.00056 0.00039 0.00082 0.00121 2.04309 R16 2.61345 0.00020 0.00002 -0.00045 -0.00043 2.61302 R17 2.04159 0.00052 0.00047 0.00089 0.00137 2.04296 R18 2.79493 -0.00049 -0.00190 -0.00018 -0.00208 2.79285 R19 2.28340 0.00226 0.00093 0.00116 0.00209 2.28549 R20 2.28534 0.00234 0.00040 0.00102 0.00142 2.28676 R21 2.28542 0.00068 0.00064 0.00026 0.00091 2.28633 R22 2.28751 0.00088 0.00012 0.00051 0.00062 2.28813 A1 1.84644 -0.00047 -0.00071 -0.00130 -0.00202 1.84443 A2 1.91225 -0.00004 -0.00070 -0.00036 -0.00106 1.91119 A3 1.91577 -0.00039 0.00044 -0.00089 -0.00045 1.91532 A4 1.93611 0.00023 0.00022 0.00066 0.00088 1.93699 A5 1.93676 0.00035 0.00046 0.00069 0.00115 1.93791 A6 1.91537 0.00029 0.00026 0.00108 0.00134 1.91670 A7 1.99685 -0.00066 -0.00010 -0.00139 -0.00148 1.99537 A8 1.93641 0.00089 0.00010 0.00220 0.00227 1.93867 A9 2.21264 -0.00008 -0.00066 -0.00041 -0.00110 2.21154 A10 2.13337 -0.00072 0.00098 -0.00136 -0.00040 2.13297 A11 2.14317 -0.00006 0.00036 0.00119 0.00156 2.14473 A12 2.11959 -0.00026 -0.00081 -0.00122 -0.00202 2.11757 A13 2.01829 0.00032 0.00071 0.00011 0.00081 2.01911 A14 2.14582 0.00040 0.00051 -0.00052 -0.00002 2.14580 A15 2.09782 -0.00173 -0.00296 0.00074 -0.00222 2.09560 A16 2.03946 0.00132 0.00244 -0.00023 0.00221 2.04167 A17 2.08305 -0.00053 -0.00123 0.00026 -0.00097 2.08208 A18 2.07364 0.00033 0.00099 0.00009 0.00108 2.07472 A19 2.12635 0.00021 0.00029 -0.00032 -0.00004 2.12632 A20 2.08930 -0.00019 0.00056 -0.00001 0.00055 2.08985 A21 2.09637 0.00020 -0.00032 0.00027 -0.00006 2.09631 A22 2.09751 0.00000 -0.00024 -0.00025 -0.00049 2.09702 A23 2.08104 -0.00019 -0.00098 -0.00035 -0.00135 2.07970 A24 2.12845 0.00000 -0.00031 -0.00004 -0.00035 2.12811 A25 2.07353 0.00020 0.00133 0.00047 0.00180 2.07533 A26 2.14810 0.00021 0.00052 0.00070 0.00121 2.14931 A27 2.09589 -0.00133 -0.00415 -0.00088 -0.00502 2.09087 A28 2.03884 0.00112 0.00359 0.00020 0.00379 2.04263 A29 2.05080 -0.00128 -0.00306 -0.00112 -0.00423 2.04657 A30 2.04271 -0.00072 0.00003 -0.00151 -0.00152 2.04119 A31 2.18966 0.00202 0.00291 0.00269 0.00555 2.19521 A32 2.05400 -0.00136 -0.00261 0.00021 -0.00238 2.05162 A33 2.04028 0.00068 -0.00011 0.00091 0.00082 2.04110 A34 2.18880 0.00069 0.00254 -0.00102 0.00154 2.19034 D1 3.12844 0.00010 -0.00163 0.00129 -0.00035 3.12809 D2 -1.06667 0.00008 -0.00215 0.00114 -0.00101 -1.06768 D3 1.03772 0.00017 -0.00200 0.00169 -0.00031 1.03741 D4 3.13398 -0.00121 -0.02273 -0.00635 -0.02909 3.10489 D5 -0.04937 0.00138 0.00426 0.00527 0.00954 -0.03984 D6 -1.38103 0.00170 0.06036 -0.00729 0.05307 -1.32797 D7 1.83373 0.00169 0.05545 -0.00873 0.04671 1.88044 D8 1.80010 -0.00077 0.03481 -0.01832 0.01650 1.81659 D9 -1.26832 -0.00078 0.02989 -0.01976 0.01014 -1.25819 D10 -3.07201 -0.00012 -0.00583 -0.00588 -0.01172 -3.08373 D11 0.05497 -0.00002 -0.00712 -0.00666 -0.01378 0.04119 D12 0.00034 -0.00014 -0.00123 -0.00457 -0.00580 -0.00546 D13 3.12733 -0.00003 -0.00252 -0.00535 -0.00787 3.11946 D14 3.04087 0.00037 0.00729 0.00836 0.01564 3.05652 D15 -0.13050 0.00054 0.00566 0.00909 0.01475 -0.11575 D16 -0.03250 0.00037 0.00271 0.00696 0.00968 -0.02282 D17 3.07931 0.00054 0.00108 0.00770 0.00878 3.08809 D18 0.02607 -0.00013 -0.00086 0.00009 -0.00077 0.02530 D19 -3.13272 0.00008 0.00286 0.00140 0.00426 -3.12846 D20 -3.10137 -0.00020 0.00044 0.00084 0.00127 -3.10010 D21 0.02302 0.00000 0.00415 0.00215 0.00630 0.02932 D22 -0.31874 0.00039 -0.02683 -0.00622 -0.03304 -0.35178 D23 2.83705 -0.00018 -0.01868 -0.01302 -0.03169 2.80535 D24 2.80911 0.00048 -0.02805 -0.00695 -0.03500 2.77411 D25 -0.31829 -0.00008 -0.01990 -0.01375 -0.03365 -0.35194 D26 -0.02128 0.00017 0.00155 0.00236 0.00391 -0.01737 D27 3.12512 0.00006 0.00156 -0.00027 0.00129 3.12640 D28 3.13805 -0.00005 -0.00228 0.00100 -0.00128 3.13677 D29 0.00127 -0.00015 -0.00227 -0.00163 -0.00390 -0.00264 D30 -0.00910 0.00008 -0.00010 -0.00010 -0.00020 -0.00929 D31 -3.13136 -0.00028 -0.00333 -0.00477 -0.00810 -3.13946 D32 3.12769 0.00019 -0.00011 0.00254 0.00243 3.13012 D33 0.00542 -0.00017 -0.00334 -0.00213 -0.00547 -0.00005 D34 0.03745 -0.00036 -0.00213 -0.00481 -0.00694 0.03051 D35 -3.07527 -0.00049 -0.00042 -0.00551 -0.00593 -3.08120 D36 -3.12286 -0.00001 0.00099 -0.00029 0.00070 -3.12216 D37 0.04761 -0.00014 0.00270 -0.00099 0.00171 0.04932 D38 -0.39994 -0.00176 -0.03036 0.00406 -0.02630 -0.42624 D39 2.73625 0.00189 -0.01540 0.01567 0.00027 2.73652 D40 2.71369 -0.00161 -0.03194 0.00476 -0.02718 2.68651 D41 -0.43330 0.00204 -0.01697 0.01637 -0.00060 -0.43390 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.138609 0.001800 NO RMS Displacement 0.032459 0.001200 NO Predicted change in Energy=-1.868792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038877 -0.159033 -0.007425 2 8 0 0.012036 -0.159006 1.425683 3 6 0 1.186302 0.066626 1.992949 4 6 0 1.064430 0.101606 3.501777 5 6 0 0.534234 1.184914 4.190607 6 6 0 0.483175 1.246423 5.572921 7 6 0 1.005838 0.202853 6.317075 8 6 0 1.552284 -0.894570 5.672374 9 6 0 1.555074 -0.931470 4.290117 10 7 0 2.077638 -2.157792 3.651930 11 8 0 1.667529 -2.424543 2.545869 12 8 0 2.862362 -2.818452 4.293867 13 1 0 1.968314 -1.729820 6.218291 14 1 0 0.985630 0.243602 7.397277 15 1 0 0.044867 2.116548 6.040763 16 7 0 0.010358 2.350979 3.447423 17 8 0 0.384186 2.501446 2.306633 18 8 0 -0.746723 3.085518 4.041880 19 8 0 2.229309 0.224451 1.435281 20 1 0 -0.979026 -0.368337 -0.319768 21 1 0 0.363648 0.817195 -0.365069 22 1 0 0.722523 -0.928333 -0.362360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433359 0.000000 3 C 2.317111 1.323481 0.000000 4 C 3.665268 2.342139 1.514146 0.000000 5 C 4.435656 3.118271 2.550580 1.388939 0.000000 6 C 5.771739 4.404178 3.834385 2.436822 1.384623 7 C 6.408220 5.004428 4.330034 2.817728 2.389293 8 C 5.923811 4.576878 3.820473 2.437594 2.748875 9 C 4.622162 3.344047 2.531634 1.389049 2.351829 10 N 4.641385 3.635661 2.914573 2.480729 3.721015 11 O 3.782110 3.021280 2.596772 2.767475 4.125252 12 O 5.791864 4.839782 4.053033 3.519475 4.632255 13 H 6.704450 5.409582 4.657497 3.398614 3.829329 14 H 7.475832 6.063820 5.410947 3.898884 3.372322 15 H 6.462111 5.145696 4.678659 3.397933 2.128497 16 N 4.270474 3.222958 2.952390 2.484694 1.478674 17 O 3.542916 2.827114 2.582661 2.765924 2.303286 18 O 5.247966 4.236406 4.128972 3.532098 2.296795 19 O 2.650745 2.250206 1.193216 2.375381 3.374550 20 H 1.085124 2.018074 3.197890 4.358987 5.004601 21 H 1.089223 2.069635 2.607751 3.994454 4.573675 22 H 1.088657 2.072138 2.598561 4.013630 5.023025 6 7 8 9 10 6 C 0.000000 7 C 1.384189 0.000000 8 C 2.395148 1.385129 0.000000 9 C 2.745500 2.386820 1.382753 0.000000 10 N 4.221516 3.718118 2.440066 1.477912 0.000000 11 O 4.903236 4.643602 3.482690 2.298764 1.209427 12 O 4.880545 4.082688 2.705163 2.295586 1.210102 13 H 3.388239 2.161329 1.081087 2.127436 2.604098 14 H 2.141585 1.081159 2.142853 3.370386 4.581135 15 H 1.080790 2.159176 3.387455 3.825689 5.301760 16 N 2.441586 3.720259 4.226291 3.724346 4.964321 17 O 3.500502 4.664078 4.921950 4.134017 5.136741 18 O 2.690540 4.069120 4.876992 4.636387 5.968365 19 O 4.605808 5.032818 4.434358 3.152909 3.257548 20 H 6.282457 6.950801 6.526119 5.290541 5.321628 21 H 5.954683 6.740985 6.386996 5.113520 5.284372 22 H 6.325695 6.780465 6.091606 4.726383 4.411624 11 12 13 14 15 11 O 0.000000 12 O 2.153668 0.000000 13 H 3.749640 2.384922 0.000000 14 H 5.578543 4.746520 2.500014 0.000000 15 H 5.955570 5.945094 4.304150 2.496616 0.000000 16 N 5.134650 5.964345 5.306998 4.581870 2.604143 17 O 5.096035 6.196109 5.976131 5.601272 3.769218 18 O 6.198987 6.924295 5.941016 4.726121 2.358188 19 O 2.926803 4.222740 5.173440 6.090361 5.437120 20 H 4.409548 6.484208 7.299772 7.986685 6.905025 21 H 4.547805 6.416166 7.238983 7.808322 6.544052 22 H 3.404332 5.461860 6.745321 7.852046 7.122535 16 17 18 19 20 16 N 0.000000 17 O 1.209871 0.000000 18 O 1.210825 2.152017 0.000000 19 O 3.673496 3.057521 4.882297 0.000000 20 H 4.750294 4.122135 5.568398 3.704728 0.000000 21 H 4.124610 3.158342 5.079313 2.659567 1.791734 22 H 5.076960 4.359058 6.137346 2.613586 1.791837 21 22 21 H 0.000000 22 H 1.782040 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.923231 3.286642 -0.634726 2 8 0 -0.630294 1.892415 -0.792326 3 6 0 -0.175604 1.303727 0.302345 4 6 0 0.060301 -0.173503 0.068300 5 6 0 -0.971166 -1.101789 0.009025 6 6 0 -0.753254 -2.461196 -0.138314 7 6 0 0.545407 -2.935979 -0.201868 8 6 0 1.605831 -2.047126 -0.138437 9 6 0 1.344834 -0.694117 -0.023319 10 7 0 2.507604 0.217997 -0.038702 11 8 0 2.318448 1.350289 -0.419291 12 8 0 3.570772 -0.242778 0.310165 13 1 0 2.633637 -2.378834 -0.186720 14 1 0 0.730915 -3.996324 -0.302661 15 1 0 -1.605540 -3.123874 -0.189066 16 7 0 -2.376347 -0.656390 0.125473 17 8 0 -2.581039 0.423154 0.631907 18 8 0 -3.227899 -1.414936 -0.281425 19 8 0 0.039208 1.823183 1.354859 20 1 0 -1.267299 3.625650 -1.606418 21 1 0 -1.699109 3.412237 0.119359 22 1 0 -0.023675 3.819328 -0.331048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108801 0.5622703 0.3398868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3895640667 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.21D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.14D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.000761 -0.002662 -0.028146 Ang= 3.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047677146 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0032 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 0.000043904 0.000131467 0.000129623 2 8 0.000114551 -0.000091489 0.000099738 3 6 -0.000319239 0.000160672 -0.000157192 4 6 0.000238318 -0.000152615 -0.000290330 5 6 0.000064576 -0.000257945 -0.000019205 6 6 -0.000010840 0.000158918 0.000038110 7 6 0.000003687 0.000043661 0.000165490 8 6 -0.000086389 -0.000109807 0.000139751 9 6 -0.000323470 0.000129786 0.000140275 10 7 0.000478367 0.000822234 -0.000371732 11 8 -0.000442171 -0.000428011 -0.000296416 12 8 0.000191758 -0.000511494 0.000356973 13 1 -0.000000110 -0.000010430 0.000063209 14 1 -0.000015149 -0.000025857 0.000069674 15 1 -0.000018190 0.000038883 0.000003436 16 7 0.000151962 0.000378280 -0.000322494 17 8 0.000016223 -0.000322042 0.000052855 18 8 -0.000207568 0.000040195 0.000162046 19 8 0.000080286 0.000099575 0.000037128 20 1 0.000000738 0.000023224 0.000046357 21 1 0.000030003 -0.000017057 -0.000020656 22 1 0.000008753 -0.000100146 -0.000026639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822234 RMS 0.000217411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592973 RMS 0.000161900 Search for a local minimum. Step number 12 out of a maximum of 107 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 7 6 8 9 10 11 12 DE= -9.35D-05 DEPred=-1.87D-04 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.7838D-01 3.5153D-01 Trust test= 5.00D-01 RLast= 1.17D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00287 0.00750 0.01304 0.01420 0.01506 Eigenvalues --- 0.01644 0.01922 0.02073 0.02091 0.02093 Eigenvalues --- 0.02113 0.02501 0.02741 0.04505 0.06180 Eigenvalues --- 0.10388 0.10725 0.11073 0.11354 0.15924 Eigenvalues --- 0.15994 0.16000 0.16015 0.16083 0.16144 Eigenvalues --- 0.22067 0.23612 0.24426 0.24619 0.24870 Eigenvalues --- 0.24962 0.24993 0.25013 0.25043 0.25773 Eigenvalues --- 0.27998 0.29340 0.31371 0.33351 0.35319 Eigenvalues --- 0.35740 0.36061 0.36428 0.36650 0.36827 Eigenvalues --- 0.36890 0.36936 0.41727 0.43280 0.44107 Eigenvalues --- 0.45681 0.46044 0.49549 0.51342 0.62981 Eigenvalues --- 0.98406 1.01795 1.01888 1.02901 1.05657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.23073662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01390 -0.04086 0.02696 Iteration 1 RMS(Cart)= 0.00432916 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70866 -0.00013 0.00001 -0.00027 -0.00026 2.70840 R2 2.05059 -0.00002 0.00002 0.00001 0.00003 2.05061 R3 2.05833 0.00000 0.00003 0.00007 0.00010 2.05843 R4 2.05726 0.00008 0.00002 0.00027 0.00029 2.05755 R5 2.50102 -0.00025 0.00007 -0.00033 -0.00026 2.50076 R6 2.86132 -0.00012 -0.00022 -0.00066 -0.00088 2.86045 R7 2.25485 0.00006 0.00002 0.00008 0.00010 2.25496 R8 2.62471 -0.00008 -0.00006 -0.00028 -0.00034 2.62438 R9 2.62492 -0.00001 -0.00016 -0.00041 -0.00057 2.62436 R10 2.61656 0.00014 0.00000 0.00024 0.00024 2.61680 R11 2.79429 0.00014 -0.00009 0.00042 0.00033 2.79462 R12 2.61574 0.00016 0.00006 0.00041 0.00047 2.61621 R13 2.04240 0.00004 0.00004 0.00018 0.00022 2.04262 R14 2.61751 0.00019 0.00007 0.00047 0.00054 2.61805 R15 2.04309 0.00007 0.00004 0.00024 0.00028 2.04337 R16 2.61302 0.00034 -0.00001 0.00064 0.00064 2.61366 R17 2.04296 0.00004 0.00004 0.00016 0.00021 2.04316 R18 2.79285 0.00032 -0.00012 0.00089 0.00077 2.79361 R19 2.28549 0.00052 0.00007 0.00066 0.00073 2.28622 R20 2.28676 0.00059 0.00004 0.00068 0.00072 2.28748 R21 2.28633 -0.00009 0.00004 -0.00004 0.00001 2.28633 R22 2.28813 0.00024 0.00001 0.00028 0.00030 2.28843 A1 1.84443 -0.00009 -0.00006 -0.00062 -0.00068 1.84374 A2 1.91119 0.00005 -0.00005 0.00026 0.00021 1.91140 A3 1.91532 0.00001 0.00001 0.00011 0.00013 1.91545 A4 1.93699 0.00001 0.00002 0.00008 0.00011 1.93709 A5 1.93791 0.00000 0.00004 -0.00009 -0.00005 1.93786 A6 1.91670 0.00001 0.00003 0.00023 0.00026 1.91697 A7 1.99537 -0.00007 -0.00003 -0.00017 -0.00019 1.99517 A8 1.93867 -0.00012 0.00004 -0.00034 -0.00031 1.93836 A9 2.21154 0.00015 -0.00005 0.00051 0.00046 2.21200 A10 2.13297 -0.00003 0.00004 -0.00019 -0.00016 2.13281 A11 2.14473 -0.00036 0.00004 -0.00079 -0.00075 2.14398 A12 2.11757 0.00039 -0.00007 0.00097 0.00090 2.11847 A13 2.01911 -0.00003 0.00005 -0.00004 0.00000 2.01911 A14 2.14580 0.00018 0.00002 0.00048 0.00050 2.14630 A15 2.09560 -0.00036 -0.00017 -0.00116 -0.00134 2.09426 A16 2.04167 0.00018 0.00015 0.00069 0.00084 2.04251 A17 2.08208 -0.00007 -0.00007 -0.00029 -0.00036 2.08172 A18 2.07472 0.00003 0.00006 0.00009 0.00015 2.07488 A19 2.12632 0.00005 0.00001 0.00022 0.00023 2.12654 A20 2.08985 -0.00007 0.00003 -0.00011 -0.00008 2.08978 A21 2.09631 0.00006 -0.00002 0.00026 0.00025 2.09656 A22 2.09702 0.00001 -0.00002 -0.00015 -0.00017 2.09685 A23 2.07970 0.00002 -0.00007 -0.00004 -0.00011 2.07959 A24 2.12811 -0.00005 -0.00002 -0.00031 -0.00033 2.12778 A25 2.07533 0.00004 0.00009 0.00036 0.00045 2.07577 A26 2.14931 -0.00003 0.00004 0.00006 0.00010 2.14941 A27 2.09087 -0.00010 -0.00027 -0.00112 -0.00139 2.08948 A28 2.04263 0.00013 0.00022 0.00102 0.00125 2.04388 A29 2.04657 0.00009 -0.00021 -0.00016 -0.00037 2.04620 A30 2.04119 0.00004 -0.00002 0.00046 0.00043 2.04161 A31 2.19521 -0.00014 0.00022 -0.00044 -0.00023 2.19498 A32 2.05162 -0.00034 -0.00016 -0.00130 -0.00146 2.05016 A33 2.04110 0.00006 0.00001 0.00016 0.00017 2.04127 A34 2.19034 0.00029 0.00014 0.00118 0.00133 2.19167 D1 3.12809 0.00006 -0.00008 0.00505 0.00497 3.13306 D2 -1.06768 0.00005 -0.00012 0.00494 0.00482 -1.06287 D3 1.03741 0.00010 -0.00010 0.00545 0.00535 1.04276 D4 3.10489 0.00000 -0.00150 0.00241 0.00091 3.10580 D5 -0.03984 0.00005 0.00034 -0.00239 -0.00205 -0.04188 D6 -1.32797 0.00000 0.00364 -0.00265 0.00098 -1.32698 D7 1.88044 -0.00002 0.00331 -0.00525 -0.00194 1.87850 D8 1.81659 -0.00005 0.00190 0.00189 0.00379 1.82038 D9 -1.25819 -0.00007 0.00158 -0.00071 0.00087 -1.25732 D10 -3.08373 0.00001 -0.00044 -0.00071 -0.00115 -3.08488 D11 0.04119 0.00002 -0.00053 -0.00041 -0.00094 0.04025 D12 -0.00546 0.00005 -0.00014 0.00179 0.00165 -0.00381 D13 3.11946 0.00005 -0.00023 0.00208 0.00185 3.12132 D14 3.05652 -0.00001 0.00057 0.00231 0.00288 3.05940 D15 -0.11575 -0.00003 0.00048 0.00081 0.00129 -0.11446 D16 -0.02282 -0.00001 0.00026 -0.00007 0.00019 -0.02263 D17 3.08809 -0.00003 0.00017 -0.00157 -0.00140 3.08670 D18 0.02530 -0.00004 -0.00005 -0.00215 -0.00220 0.02310 D19 -3.12846 -0.00001 0.00020 -0.00027 -0.00008 -3.12854 D20 -3.10010 -0.00004 0.00004 -0.00242 -0.00238 -3.10248 D21 0.02932 -0.00001 0.00029 -0.00054 -0.00026 0.02906 D22 -0.35178 0.00015 -0.00175 0.00330 0.00155 -0.35023 D23 2.80535 -0.00010 -0.00134 0.00045 -0.00089 2.80446 D24 2.77411 0.00016 -0.00183 0.00358 0.00175 2.77586 D25 -0.35194 -0.00009 -0.00142 0.00073 -0.00070 -0.35264 D26 -0.01737 0.00001 0.00013 0.00073 0.00086 -0.01650 D27 3.12640 0.00003 0.00009 0.00162 0.00171 3.12812 D28 3.13677 -0.00002 -0.00013 -0.00120 -0.00133 3.13545 D29 -0.00264 0.00000 -0.00016 -0.00031 -0.00048 -0.00312 D30 -0.00929 0.00002 -0.00001 0.00090 0.00089 -0.00840 D31 -3.13946 0.00001 -0.00027 0.00019 -0.00009 -3.13955 D32 3.13012 0.00000 0.00003 0.00001 0.00004 3.13016 D33 -0.00005 -0.00001 -0.00024 -0.00070 -0.00094 -0.00098 D34 0.03051 -0.00002 -0.00020 -0.00124 -0.00144 0.02907 D35 -3.08120 0.00000 -0.00010 0.00025 0.00015 -3.08105 D36 -3.12216 -0.00001 0.00006 -0.00056 -0.00050 -3.12266 D37 0.04932 0.00001 0.00015 0.00094 0.00109 0.05041 D38 -0.42624 -0.00043 -0.00182 -0.01407 -0.01589 -0.44213 D39 2.73652 0.00026 -0.00074 -0.00776 -0.00850 2.72803 D40 2.68651 -0.00044 -0.00191 -0.01549 -0.01740 2.66911 D41 -0.43390 0.00024 -0.00082 -0.00918 -0.01001 -0.44391 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.021663 0.001800 NO RMS Displacement 0.004329 0.001200 NO Predicted change in Energy=-8.336298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039190 -0.158230 -0.005581 2 8 0 0.013387 -0.157761 1.427410 3 6 0 1.187927 0.068682 1.993464 4 6 0 1.067209 0.102770 3.501940 5 6 0 0.535383 1.185120 4.190661 6 6 0 0.483365 1.246936 5.573053 7 6 0 1.004762 0.202608 6.317493 8 6 0 1.551607 -0.894936 5.672722 9 6 0 1.556908 -0.930490 4.290099 10 7 0 2.079240 -2.156314 3.649830 11 8 0 1.656065 -2.429931 2.549962 12 8 0 2.870879 -2.814002 4.287025 13 1 0 1.966662 -1.730545 6.219047 14 1 0 0.982661 0.242277 7.397845 15 1 0 0.043680 2.116677 6.040587 16 7 0 0.010467 2.349786 3.445671 17 8 0 0.384744 2.497128 2.304617 18 8 0 -0.748965 3.083628 4.038306 19 8 0 2.230968 0.225012 1.435321 20 1 0 -0.980078 -0.363139 -0.316435 21 1 0 0.367869 0.816491 -0.363920 22 1 0 0.718936 -0.930962 -0.361022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433224 0.000000 3 C 2.316737 1.323344 0.000000 4 C 3.664376 2.341387 1.513682 0.000000 5 C 4.433875 3.116306 2.549495 1.388761 0.000000 6 C 5.770004 4.402319 3.833817 2.437109 1.384751 7 C 6.406544 5.002560 4.329978 2.818015 2.389364 8 C 5.922269 4.575174 3.820701 2.437694 2.748790 9 C 4.620900 3.342836 2.531604 1.388749 2.351426 10 N 4.638553 3.633333 2.913519 2.479826 3.720373 11 O 3.782289 3.020144 2.602289 2.769040 4.125095 12 O 5.787751 4.837177 4.050014 3.518116 4.632149 13 H 6.703232 5.408208 4.658239 3.398931 3.829362 14 H 7.474039 6.061816 5.411063 3.899318 3.372690 15 H 6.459982 5.143480 4.677904 3.398258 2.128801 16 N 4.266393 3.218878 2.949365 2.483737 1.478849 17 O 3.536573 2.820609 2.576679 2.762661 2.302438 18 O 5.242504 4.231378 4.125874 3.531529 2.297194 19 O 2.650842 2.250387 1.193271 2.374909 3.374717 20 H 1.085138 2.017461 3.197241 4.357573 5.000764 21 H 1.089274 2.069708 2.605566 3.992913 4.572544 22 H 1.088811 2.072229 2.600548 4.014022 5.022880 6 7 8 9 10 6 C 0.000000 7 C 1.384437 0.000000 8 C 2.395556 1.385414 0.000000 9 C 2.745842 2.387280 1.383090 0.000000 10 N 4.222288 3.719603 2.441632 1.478317 0.000000 11 O 4.902413 4.642063 3.481199 2.299180 1.209814 12 O 4.883166 4.087191 2.709880 2.296551 1.210481 13 H 3.388638 2.161486 1.081196 2.128104 2.606689 14 H 2.142078 1.081305 2.143129 3.370939 4.582940 15 H 1.080907 2.159634 3.388065 3.826133 5.302610 16 N 2.442472 3.721070 4.226475 3.723540 4.962503 17 O 3.500769 4.663949 4.920549 4.130941 5.131807 18 O 2.692124 4.070693 4.877799 4.636119 5.967131 19 O 4.606438 5.033854 4.435243 3.152665 3.255424 20 H 6.278541 6.947565 6.523974 5.289455 5.320353 21 H 5.953678 6.739716 6.385238 5.111326 5.279825 22 H 6.325503 6.780063 6.091035 4.726005 4.408951 11 12 13 14 15 11 O 0.000000 12 O 2.154222 0.000000 13 H 3.748038 2.392529 0.000000 14 H 5.576391 4.752200 2.499970 0.000000 15 H 5.954485 5.948078 4.304745 2.497441 0.000000 16 N 5.133807 5.962763 5.307298 4.583278 2.605577 17 O 5.094346 6.190228 5.974818 5.602038 3.770747 18 O 6.196666 6.924390 5.941930 4.728458 2.360596 19 O 2.936266 4.216315 5.174756 6.091819 5.437931 20 H 4.408754 6.482935 7.298329 7.983043 6.899948 21 H 4.548562 6.409121 7.237333 7.807220 6.543187 22 H 3.405723 5.457201 6.744884 7.851501 7.122126 16 17 18 19 20 16 N 0.000000 17 O 1.209875 0.000000 18 O 1.210983 2.152895 0.000000 19 O 3.672437 3.053969 4.881313 0.000000 20 H 4.742845 4.112637 5.558541 3.704779 0.000000 21 H 4.122101 3.153715 5.076103 2.656737 1.791855 22 H 5.075052 4.355356 6.133984 2.617129 1.791944 21 22 21 H 0.000000 22 H 1.782372 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.924737 3.283891 -0.634321 2 8 0 -0.631407 1.889761 -0.790817 3 6 0 -0.176877 1.302284 0.304405 4 6 0 0.060568 -0.174331 0.071033 5 6 0 -0.970585 -1.102614 0.010441 6 6 0 -0.753029 -2.462130 -0.137622 7 6 0 0.545888 -2.936658 -0.203232 8 6 0 1.606351 -2.047390 -0.140051 9 6 0 1.344904 -0.694371 -0.022048 10 7 0 2.506422 0.219985 -0.037834 11 8 0 2.318132 1.347590 -0.433691 12 8 0 3.569420 -0.236441 0.318501 13 1 0 2.634190 -2.379130 -0.189853 14 1 0 0.731769 -3.996877 -0.306209 15 1 0 -1.605500 -3.124688 -0.189297 16 7 0 -2.375484 -0.655546 0.126128 17 8 0 -2.577401 0.424966 0.631618 18 8 0 -3.227849 -1.412468 -0.282553 19 8 0 0.039481 1.822694 1.356194 20 1 0 -1.273462 3.620235 -1.605294 21 1 0 -1.697381 3.410396 0.123001 22 1 0 -0.024090 3.818098 -0.336049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7111609 0.5623969 0.3401496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.4856927846 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.22D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.17D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 -0.000086 -0.000118 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047682348 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0032 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 -0.000017958 0.000077536 0.000050029 2 8 0.000161647 -0.000009402 0.000006426 3 6 -0.000140494 -0.000303543 -0.000112795 4 6 -0.000053252 0.000023351 -0.000062581 5 6 0.000077971 0.000047420 0.000200320 6 6 -0.000107368 -0.000012905 -0.000020263 7 6 -0.000015856 -0.000012240 -0.000000443 8 6 0.000082960 -0.000030735 -0.000070442 9 6 0.000016001 -0.000028301 0.000057724 10 7 -0.000174564 -0.000182807 0.000149629 11 8 0.000110438 0.000075500 -0.000007757 12 8 -0.000002047 0.000169783 -0.000007892 13 1 -0.000013590 -0.000000099 -0.000006313 14 1 0.000003086 -0.000008585 -0.000035932 15 1 0.000046408 -0.000003280 -0.000026203 16 7 -0.000002177 -0.000032740 -0.000075965 17 8 -0.000137381 0.000227935 0.000160963 18 8 0.000115903 0.000001180 -0.000123838 19 8 0.000049003 0.000053007 -0.000035548 20 1 0.000027302 0.000016174 -0.000035370 21 1 0.000005164 -0.000056745 -0.000016904 22 1 -0.000031194 -0.000010502 0.000013156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303543 RMS 0.000089493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336167 RMS 0.000101604 Search for a local minimum. Step number 13 out of a maximum of 107 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 7 6 8 9 10 11 12 13 DE= -5.20D-06 DEPred=-8.34D-06 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 3.0000D-01 8.9770D-02 Trust test= 6.24D-01 RLast= 2.99D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00289 0.00738 0.01158 0.01424 0.01509 Eigenvalues --- 0.01656 0.01979 0.02076 0.02092 0.02099 Eigenvalues --- 0.02113 0.02562 0.02741 0.04529 0.06396 Eigenvalues --- 0.10390 0.10727 0.11182 0.12187 0.15957 Eigenvalues --- 0.15969 0.16001 0.16033 0.16096 0.16271 Eigenvalues --- 0.22065 0.23630 0.24491 0.24596 0.24759 Eigenvalues --- 0.24980 0.24993 0.25041 0.25198 0.25893 Eigenvalues --- 0.28155 0.29350 0.33209 0.33332 0.35209 Eigenvalues --- 0.35845 0.36067 0.36454 0.36650 0.36827 Eigenvalues --- 0.36888 0.38104 0.41883 0.43568 0.44722 Eigenvalues --- 0.45696 0.48848 0.49990 0.52022 0.62811 Eigenvalues --- 0.98496 1.01501 1.01896 1.03107 1.05816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.69173280D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72040 0.32697 -0.02547 -0.02190 Iteration 1 RMS(Cart)= 0.00201943 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70840 -0.00002 0.00004 -0.00008 -0.00004 2.70836 R2 2.05061 -0.00002 0.00002 -0.00006 -0.00004 2.05058 R3 2.05843 -0.00004 0.00001 -0.00011 -0.00010 2.05833 R4 2.05755 -0.00002 -0.00004 0.00002 -0.00002 2.05754 R5 2.50076 -0.00012 0.00009 -0.00033 -0.00024 2.50052 R6 2.86045 0.00014 0.00017 0.00023 0.00039 2.86084 R7 2.25496 0.00007 -0.00003 0.00006 0.00003 2.25498 R8 2.62438 0.00028 0.00009 0.00033 0.00041 2.62479 R9 2.62436 0.00009 0.00009 0.00005 0.00015 2.62450 R10 2.61680 -0.00002 -0.00006 0.00004 -0.00002 2.61678 R11 2.79462 0.00018 -0.00005 0.00049 0.00045 2.79506 R12 2.61621 -0.00002 -0.00013 0.00007 -0.00006 2.61615 R13 2.04262 -0.00004 -0.00003 -0.00005 -0.00008 2.04254 R14 2.61805 -0.00008 -0.00015 0.00000 -0.00015 2.61791 R15 2.04337 -0.00004 -0.00004 -0.00003 -0.00007 2.04330 R16 2.61366 -0.00014 -0.00020 0.00008 -0.00012 2.61354 R17 2.04316 -0.00001 -0.00001 -0.00002 -0.00003 2.04314 R18 2.79361 -0.00013 -0.00024 0.00017 -0.00007 2.79355 R19 2.28622 -0.00005 -0.00014 0.00012 -0.00002 2.28620 R20 2.28748 -0.00010 -0.00015 0.00014 -0.00001 2.28747 R21 2.28633 -0.00017 0.00002 -0.00018 -0.00016 2.28617 R22 2.28843 -0.00013 -0.00006 0.00000 -0.00006 2.28836 A1 1.84374 0.00005 0.00012 0.00013 0.00025 1.84400 A2 1.91140 0.00005 -0.00008 0.00038 0.00030 1.91170 A3 1.91545 -0.00003 -0.00007 -0.00007 -0.00014 1.91530 A4 1.93709 -0.00003 0.00000 -0.00012 -0.00011 1.93698 A5 1.93786 -0.00003 0.00005 -0.00026 -0.00021 1.93765 A6 1.91697 -0.00001 -0.00002 -0.00004 -0.00006 1.91690 A7 1.99517 0.00003 -0.00001 0.00016 0.00015 1.99532 A8 1.93836 0.00003 0.00019 -0.00016 0.00002 1.93838 A9 2.21200 -0.00002 -0.00015 0.00022 0.00007 2.21206 A10 2.13281 -0.00001 -0.00001 -0.00006 -0.00008 2.13274 A11 2.14398 0.00030 0.00027 0.00035 0.00062 2.14460 A12 2.11847 -0.00018 -0.00032 0.00003 -0.00028 2.11819 A13 2.01911 -0.00013 0.00001 -0.00038 -0.00037 2.01874 A14 2.14630 -0.00006 -0.00016 0.00013 -0.00003 2.14627 A15 2.09426 0.00034 0.00038 0.00042 0.00081 2.09507 A16 2.04251 -0.00027 -0.00022 -0.00055 -0.00077 2.04174 A17 2.08172 0.00006 0.00010 0.00008 0.00019 2.08191 A18 2.07488 -0.00004 -0.00003 -0.00014 -0.00017 2.07471 A19 2.12654 -0.00002 -0.00008 0.00005 -0.00003 2.12652 A20 2.08978 0.00001 0.00003 -0.00012 -0.00009 2.08968 A21 2.09656 0.00001 -0.00006 0.00019 0.00013 2.09669 A22 2.09685 -0.00002 0.00003 -0.00007 -0.00004 2.09681 A23 2.07959 0.00000 0.00001 -0.00001 -0.00001 2.07958 A24 2.12778 0.00001 0.00009 -0.00005 0.00003 2.12781 A25 2.07577 -0.00001 -0.00009 0.00006 -0.00003 2.07574 A26 2.14941 0.00011 0.00001 0.00029 0.00030 2.14971 A27 2.08948 0.00010 0.00031 -0.00004 0.00027 2.08974 A28 2.04388 -0.00021 -0.00031 -0.00021 -0.00052 2.04335 A29 2.04620 0.00008 0.00002 0.00035 0.00037 2.04657 A30 2.04161 -0.00016 -0.00019 -0.00013 -0.00032 2.04129 A31 2.19498 0.00008 0.00021 -0.00022 -0.00001 2.19497 A32 2.05016 0.00033 0.00040 0.00037 0.00076 2.05092 A33 2.04127 -0.00007 0.00000 -0.00019 -0.00020 2.04107 A34 2.19167 -0.00026 -0.00040 -0.00017 -0.00057 2.19110 D1 3.13306 0.00002 -0.00134 0.00413 0.00278 3.13584 D2 -1.06287 0.00004 -0.00131 0.00426 0.00295 -1.05992 D3 1.04276 0.00004 -0.00143 0.00440 0.00297 1.04573 D4 3.10580 -0.00003 -0.00075 0.00026 -0.00048 3.10532 D5 -0.04188 0.00004 0.00086 0.00085 0.00171 -0.04018 D6 -1.32698 0.00003 -0.00012 -0.00027 -0.00039 -1.32737 D7 1.87850 0.00005 0.00059 -0.00028 0.00031 1.87882 D8 1.82038 -0.00004 -0.00163 -0.00082 -0.00246 1.81792 D9 -1.25732 -0.00002 -0.00093 -0.00083 -0.00176 -1.25908 D10 -3.08488 -0.00003 -0.00001 -0.00084 -0.00085 -3.08573 D11 0.04025 -0.00003 -0.00011 -0.00014 -0.00025 0.03999 D12 -0.00381 -0.00005 -0.00069 -0.00083 -0.00151 -0.00532 D13 3.12132 -0.00005 -0.00079 -0.00012 -0.00092 3.12040 D14 3.05940 0.00003 -0.00035 0.00055 0.00021 3.05960 D15 -0.11446 0.00006 0.00012 0.00186 0.00198 -0.11248 D16 -0.02263 0.00003 0.00030 0.00052 0.00082 -0.02181 D17 3.08670 0.00007 0.00076 0.00183 0.00260 3.08929 D18 0.02310 0.00004 0.00061 0.00042 0.00103 0.02413 D19 -3.12854 0.00000 0.00011 -0.00017 -0.00006 -3.12860 D20 -3.10248 0.00003 0.00071 -0.00027 0.00043 -3.10204 D21 0.02906 -0.00001 0.00021 -0.00086 -0.00065 0.02841 D22 -0.35023 -0.00007 -0.00095 0.00162 0.00066 -0.34956 D23 2.80446 0.00004 -0.00052 0.00127 0.00074 2.80521 D24 2.77586 -0.00006 -0.00105 0.00228 0.00123 2.77709 D25 -0.35264 0.00005 -0.00062 0.00193 0.00131 -0.35133 D26 -0.01650 0.00001 -0.00012 0.00034 0.00022 -0.01628 D27 3.12812 -0.00002 -0.00048 -0.00004 -0.00052 3.12759 D28 3.13545 0.00004 0.00040 0.00095 0.00135 3.13679 D29 -0.00312 0.00002 0.00004 0.00056 0.00060 -0.00252 D30 -0.00840 -0.00003 -0.00025 -0.00062 -0.00087 -0.00928 D31 -3.13955 -0.00002 -0.00023 -0.00043 -0.00066 -3.14021 D32 3.13016 0.00000 0.00011 -0.00023 -0.00013 3.13003 D33 -0.00098 0.00000 0.00013 -0.00005 0.00008 -0.00090 D34 0.02907 0.00001 0.00016 0.00018 0.00034 0.02941 D35 -3.08105 -0.00003 -0.00031 -0.00110 -0.00140 -3.08245 D36 -3.12266 0.00001 0.00013 0.00000 0.00014 -3.12253 D37 0.05041 -0.00004 -0.00033 -0.00128 -0.00161 0.04880 D38 -0.44213 0.00011 0.00438 -0.00300 0.00138 -0.44075 D39 2.72803 -0.00012 0.00299 -0.00310 -0.00011 2.72792 D40 2.66911 0.00015 0.00482 -0.00176 0.00306 2.67218 D41 -0.44391 -0.00008 0.00343 -0.00186 0.00157 -0.44234 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.009079 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-1.894744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038527 -0.159160 -0.006123 2 8 0 0.012872 -0.158590 1.426849 3 6 0 1.187327 0.067602 1.992889 4 6 0 1.066453 0.102455 3.501543 5 6 0 0.535470 1.185298 4.190580 6 6 0 0.482819 1.246520 5.572965 7 6 0 1.003624 0.201930 6.317391 8 6 0 1.550825 -0.895295 5.672547 9 6 0 1.556112 -0.930712 4.289983 10 7 0 2.080695 -2.155831 3.650287 11 8 0 1.660870 -2.429234 2.549096 12 8 0 2.872091 -2.812507 4.288817 13 1 0 1.966021 -1.730896 6.218749 14 1 0 0.981439 0.241402 7.397713 15 1 0 0.043965 2.116626 6.040505 16 7 0 0.011271 2.351313 3.446729 17 8 0 0.384260 2.499772 2.305490 18 8 0 -0.746692 3.085536 4.040705 19 8 0 2.230195 0.225304 1.434778 20 1 0 -0.981285 -0.361000 -0.317128 21 1 0 0.370206 0.814361 -0.364798 22 1 0 0.715803 -0.934089 -0.361472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433202 0.000000 3 C 2.316724 1.323219 0.000000 4 C 3.664532 2.341481 1.513890 0.000000 5 C 4.434731 3.117268 2.550296 1.388979 0.000000 6 C 5.770577 4.402893 3.834465 2.437273 1.384741 7 C 6.406921 5.002896 4.330487 2.818305 2.389457 8 C 5.922519 4.575367 3.820888 2.437905 2.748825 9 C 4.621135 3.342948 2.531655 1.388827 2.351402 10 N 4.639663 3.634355 2.913542 2.480054 3.720588 11 O 3.783434 3.021780 2.601499 2.769466 4.126238 12 O 5.789287 4.838313 4.050277 3.518116 4.631619 13 H 6.703329 5.408257 4.658203 3.399060 3.829378 14 H 7.474377 6.062123 5.411536 3.899573 3.372762 15 H 6.460723 5.144259 4.678565 3.398337 2.128654 16 N 4.269123 3.221729 2.951626 2.484708 1.479085 17 O 3.540199 2.824329 2.580327 2.764608 2.303101 18 O 5.246088 4.234801 4.128184 3.532274 2.297238 19 O 2.650928 2.250324 1.193286 2.375059 3.374630 20 H 1.085118 2.017615 3.197304 4.357782 5.001101 21 H 1.089221 2.069860 2.604616 3.992513 4.573443 22 H 1.088802 2.072101 2.601679 4.015005 5.024490 6 7 8 9 10 6 C 0.000000 7 C 1.384405 0.000000 8 C 2.395397 1.385336 0.000000 9 C 2.745604 2.387154 1.383027 0.000000 10 N 4.222072 3.719215 2.441157 1.478281 0.000000 11 O 4.903342 4.642741 3.481526 2.299398 1.209803 12 O 4.881942 4.085720 2.708534 2.296291 1.210477 13 H 3.388500 2.161424 1.081182 2.128017 2.605901 14 H 2.142099 1.081270 2.143007 3.370769 4.582389 15 H 1.080866 2.159555 3.387874 3.825858 5.302386 16 N 2.442090 3.720930 4.226696 3.724152 4.963698 17 O 3.500964 4.664659 4.921832 4.132757 5.134297 18 O 2.691003 4.069655 4.877346 4.636302 5.968121 19 O 4.606603 5.034375 4.435760 3.153245 3.255861 20 H 6.278607 6.947920 6.524818 5.290409 5.323299 21 H 5.954534 6.740026 6.384851 5.110640 5.279083 22 H 6.326680 6.780900 6.091646 4.726750 4.410192 11 12 13 14 15 11 O 0.000000 12 O 2.154202 0.000000 13 H 3.747953 2.390708 0.000000 14 H 5.577008 4.750385 2.499864 0.000000 15 H 5.955600 5.946685 4.304590 2.497466 0.000000 16 N 5.136201 5.963091 5.307502 4.582927 2.604577 17 O 5.097468 6.192189 5.976129 5.602463 3.770005 18 O 6.199511 6.924165 5.941439 4.727053 2.358627 19 O 2.934690 4.217329 5.175218 6.092309 5.437777 20 H 4.412914 6.486380 7.299378 7.983354 6.899946 21 H 4.547252 6.408568 7.236578 7.807590 6.544481 22 H 3.405880 5.459233 6.745166 7.852216 7.123450 16 17 18 19 20 16 N 0.000000 17 O 1.209788 0.000000 18 O 1.210949 2.152474 0.000000 19 O 3.673076 3.055948 4.881970 0.000000 20 H 4.744305 4.114226 5.560966 3.704934 0.000000 21 H 4.125384 3.157728 5.080763 2.654246 1.791724 22 H 5.078645 4.360506 6.138032 2.619941 1.791789 21 22 21 H 0.000000 22 H 1.782281 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.919890 3.286095 -0.635604 2 8 0 -0.628450 1.891574 -0.791936 3 6 0 -0.174479 1.303559 0.303079 4 6 0 0.060291 -0.173723 0.069876 5 6 0 -0.972080 -1.101042 0.010267 6 6 0 -0.756115 -2.460709 -0.138634 7 6 0 0.542123 -2.936902 -0.204945 8 6 0 1.603642 -2.049046 -0.141344 9 6 0 1.343891 -0.695770 -0.023284 10 7 0 2.507151 0.216346 -0.036851 11 8 0 2.321394 1.345483 -0.429492 12 8 0 3.568853 -0.243032 0.319542 13 1 0 2.631066 -2.382036 -0.191050 14 1 0 0.726713 -3.997294 -0.308091 15 1 0 -1.609410 -3.122211 -0.189372 16 7 0 -2.376981 -0.653512 0.127146 17 8 0 -2.579025 0.427172 0.632009 18 8 0 -3.229754 -1.410672 -0.280145 19 8 0 0.041359 1.823327 1.355308 20 1 0 -1.271146 3.622336 -1.605676 21 1 0 -1.690008 3.414270 0.123930 22 1 0 -0.017711 3.819488 -0.340553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7109289 0.5622121 0.3400115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3586251920 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.22D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.16D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000051 0.000642 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047685011 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0032 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 0.000014236 0.000042431 0.000005610 2 8 0.000065098 -0.000059615 0.000007749 3 6 -0.000062798 0.000065435 -0.000000364 4 6 -0.000005141 0.000031335 -0.000022002 5 6 0.000005582 -0.000004940 0.000065277 6 6 -0.000007830 0.000013297 -0.000023047 7 6 0.000003097 -0.000007803 0.000004373 8 6 0.000013663 -0.000033494 -0.000006356 9 6 0.000031128 -0.000019296 0.000007461 10 7 -0.000054756 -0.000090096 0.000054660 11 8 0.000016514 0.000043461 0.000024961 12 8 -0.000028053 0.000080819 -0.000014485 13 1 -0.000008760 0.000007768 -0.000002856 14 1 -0.000012006 -0.000001100 -0.000010874 15 1 0.000011420 -0.000001652 -0.000014682 16 7 -0.000057460 -0.000034705 -0.000094249 17 8 0.000009533 -0.000007456 0.000057375 18 8 0.000044096 0.000031099 -0.000015915 19 8 0.000020817 -0.000026967 -0.000026888 20 1 0.000004064 0.000004688 -0.000007276 21 1 0.000007310 -0.000024142 0.000002188 22 1 -0.000009749 -0.000009068 0.000009340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094249 RMS 0.000033838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073958 RMS 0.000023986 Search for a local minimum. Step number 14 out of a maximum of 107 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 7 6 8 9 10 11 12 13 14 DE= -2.66D-06 DEPred=-1.89D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-03 DXNew= 3.0000D-01 2.7767D-02 Trust test= 1.41D+00 RLast= 9.26D-03 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00279 0.00678 0.01101 0.01424 0.01509 Eigenvalues --- 0.01651 0.01981 0.02074 0.02091 0.02097 Eigenvalues --- 0.02113 0.02639 0.02753 0.04522 0.06816 Eigenvalues --- 0.10389 0.10715 0.11590 0.12347 0.15920 Eigenvalues --- 0.15962 0.16001 0.16035 0.16095 0.16232 Eigenvalues --- 0.22078 0.23666 0.24400 0.24503 0.24815 Eigenvalues --- 0.24988 0.25023 0.25059 0.25115 0.25923 Eigenvalues --- 0.28015 0.29363 0.33195 0.33665 0.35481 Eigenvalues --- 0.36014 0.36195 0.36492 0.36735 0.36845 Eigenvalues --- 0.36881 0.38130 0.41890 0.43512 0.45260 Eigenvalues --- 0.45679 0.49554 0.50748 0.53491 0.62364 Eigenvalues --- 0.99239 1.01181 1.02014 1.02906 1.05796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.18209897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03193 -0.03878 -0.00635 0.00807 0.00514 Iteration 1 RMS(Cart)= 0.00100778 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70836 -0.00001 0.00001 -0.00008 -0.00007 2.70829 R2 2.05058 0.00000 -0.00001 0.00002 0.00001 2.05059 R3 2.05833 -0.00002 -0.00001 -0.00004 -0.00005 2.05828 R4 2.05754 -0.00001 -0.00001 0.00002 0.00000 2.05754 R5 2.50052 -0.00005 -0.00001 -0.00013 -0.00015 2.50038 R6 2.86084 0.00001 0.00005 0.00005 0.00010 2.86093 R7 2.25498 0.00003 0.00000 0.00001 0.00002 2.25500 R8 2.62479 -0.00003 0.00002 -0.00004 -0.00002 2.62477 R9 2.62450 0.00001 0.00003 0.00001 0.00004 2.62454 R10 2.61678 -0.00002 0.00000 -0.00005 -0.00005 2.61673 R11 2.79506 0.00001 0.00000 0.00016 0.00016 2.79523 R12 2.61615 0.00002 -0.00001 0.00004 0.00003 2.61618 R13 2.04254 -0.00002 -0.00001 -0.00003 -0.00004 2.04250 R14 2.61791 0.00000 -0.00001 -0.00003 -0.00004 2.61786 R15 2.04330 -0.00001 -0.00002 0.00000 -0.00002 2.04328 R16 2.61354 -0.00003 0.00000 -0.00009 -0.00009 2.61345 R17 2.04314 -0.00001 -0.00002 0.00001 -0.00001 2.04313 R18 2.79355 -0.00007 0.00000 -0.00020 -0.00019 2.79335 R19 2.28620 -0.00004 -0.00002 0.00001 -0.00002 2.28618 R20 2.28747 -0.00007 -0.00002 -0.00002 -0.00004 2.28743 R21 2.28617 -0.00006 -0.00001 -0.00008 -0.00009 2.28608 R22 2.28836 -0.00001 -0.00001 0.00001 -0.00001 2.28836 A1 1.84400 0.00001 0.00003 0.00002 0.00005 1.84405 A2 1.91170 0.00001 0.00002 0.00008 0.00010 1.91180 A3 1.91530 -0.00001 0.00000 -0.00014 -0.00014 1.91517 A4 1.93698 0.00000 -0.00001 0.00001 -0.00001 1.93697 A5 1.93765 0.00000 -0.00002 -0.00004 -0.00005 1.93759 A6 1.91690 0.00000 -0.00002 0.00007 0.00005 1.91695 A7 1.99532 -0.00001 0.00002 -0.00007 -0.00005 1.99527 A8 1.93838 -0.00001 -0.00003 0.00006 0.00003 1.93842 A9 2.21206 -0.00002 0.00001 -0.00007 -0.00006 2.21200 A10 2.13274 0.00003 0.00001 0.00001 0.00003 2.13276 A11 2.14460 -0.00002 0.00001 -0.00001 0.00000 2.14460 A12 2.11819 0.00002 0.00000 0.00008 0.00009 2.11827 A13 2.01874 -0.00001 -0.00002 -0.00008 -0.00010 2.01864 A14 2.14627 0.00001 0.00000 0.00002 0.00002 2.14629 A15 2.09507 -0.00007 0.00004 -0.00023 -0.00020 2.09487 A16 2.04174 0.00007 -0.00004 0.00021 0.00017 2.04192 A17 2.08191 0.00000 0.00001 0.00001 0.00002 2.08193 A18 2.07471 0.00000 -0.00001 -0.00004 -0.00005 2.07465 A19 2.12652 0.00001 0.00000 0.00003 0.00003 2.12655 A20 2.08968 0.00000 0.00000 0.00001 0.00000 2.08968 A21 2.09669 0.00000 0.00000 0.00004 0.00004 2.09673 A22 2.09681 -0.00001 0.00000 -0.00005 -0.00004 2.09677 A23 2.07958 -0.00002 0.00001 -0.00008 -0.00007 2.07951 A24 2.12781 0.00001 0.00001 0.00006 0.00007 2.12788 A25 2.07574 0.00001 -0.00002 0.00002 0.00000 2.07574 A26 2.14971 0.00002 0.00000 0.00013 0.00013 2.14984 A27 2.08974 0.00001 0.00005 0.00006 0.00011 2.08985 A28 2.04335 -0.00003 -0.00004 -0.00019 -0.00023 2.04312 A29 2.04657 -0.00001 0.00004 -0.00002 0.00002 2.04659 A30 2.04129 -0.00004 0.00001 -0.00026 -0.00026 2.04103 A31 2.19497 0.00005 -0.00005 0.00029 0.00025 2.19521 A32 2.05092 -0.00003 0.00004 -0.00010 -0.00006 2.05087 A33 2.04107 0.00004 -0.00002 0.00019 0.00017 2.04125 A34 2.19110 -0.00001 -0.00002 -0.00010 -0.00013 2.19098 D1 3.13584 0.00001 0.00004 0.00177 0.00182 3.13766 D2 -1.05992 0.00002 0.00005 0.00183 0.00189 -1.05803 D3 1.04573 0.00002 0.00004 0.00188 0.00192 1.04765 D4 3.10532 -0.00001 0.00015 -0.00032 -0.00016 3.10515 D5 -0.04018 -0.00003 -0.00002 -0.00056 -0.00058 -0.04076 D6 -1.32737 -0.00001 -0.00017 -0.00133 -0.00150 -1.32887 D7 1.87882 -0.00001 -0.00009 -0.00116 -0.00125 1.87757 D8 1.81792 0.00001 0.00000 -0.00110 -0.00110 1.81682 D9 -1.25908 0.00001 0.00008 -0.00093 -0.00085 -1.25993 D10 -3.08573 0.00000 0.00008 0.00007 0.00015 -3.08557 D11 0.03999 0.00000 0.00012 -0.00022 -0.00011 0.03988 D12 -0.00532 0.00000 0.00001 -0.00008 -0.00008 -0.00540 D13 3.12040 0.00000 0.00004 -0.00038 -0.00034 3.12006 D14 3.05960 0.00000 -0.00015 0.00015 -0.00001 3.05960 D15 -0.11248 0.00000 -0.00009 0.00039 0.00030 -0.11218 D16 -0.02181 0.00000 -0.00008 0.00030 0.00022 -0.02159 D17 3.08929 0.00000 -0.00001 0.00055 0.00053 3.08982 D18 0.02413 -0.00001 0.00005 -0.00023 -0.00018 0.02395 D19 -3.12860 0.00000 -0.00003 -0.00026 -0.00029 -3.12889 D20 -3.10204 0.00000 0.00002 0.00006 0.00008 -3.10196 D21 0.02841 0.00000 -0.00006 0.00003 -0.00004 0.02837 D22 -0.34956 -0.00002 0.00020 0.00216 0.00237 -0.34720 D23 2.80521 0.00005 0.00028 0.00268 0.00296 2.80816 D24 2.77709 -0.00002 0.00023 0.00188 0.00212 2.77920 D25 -0.35133 0.00004 0.00031 0.00240 0.00271 -0.34862 D26 -0.01628 0.00000 -0.00004 0.00033 0.00030 -0.01599 D27 3.12759 0.00001 -0.00003 0.00021 0.00018 3.12777 D28 3.13679 0.00000 0.00005 0.00037 0.00042 3.13721 D29 -0.00252 0.00000 0.00005 0.00025 0.00030 -0.00222 D30 -0.00928 0.00000 -0.00003 -0.00012 -0.00016 -0.00943 D31 -3.14021 0.00000 0.00006 -0.00031 -0.00025 -3.14046 D32 3.13003 0.00000 -0.00004 0.00000 -0.00004 3.12999 D33 -0.00090 0.00000 0.00005 -0.00019 -0.00013 -0.00104 D34 0.02941 0.00000 0.00009 -0.00020 -0.00011 0.02930 D35 -3.08245 0.00000 0.00003 -0.00045 -0.00042 -3.08287 D36 -3.12253 0.00000 0.00001 -0.00002 -0.00002 -3.12254 D37 0.04880 0.00000 -0.00006 -0.00027 -0.00032 0.04848 D38 -0.44075 0.00003 0.00022 0.00012 0.00034 -0.44041 D39 2.72792 -0.00004 -0.00009 -0.00016 -0.00025 2.72767 D40 2.67218 0.00003 0.00028 0.00036 0.00064 2.67282 D41 -0.44234 -0.00004 -0.00003 0.00007 0.00005 -0.44229 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004989 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.132428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038635 -0.159792 -0.006182 2 8 0 0.012911 -0.159637 1.426751 3 6 0 1.186978 0.068047 1.992817 4 6 0 1.066061 0.102585 3.501526 5 6 0 0.535234 1.185348 4.190786 6 6 0 0.482703 1.246367 5.573157 7 6 0 1.003290 0.201528 6.317418 8 6 0 1.550473 -0.895577 5.672404 9 6 0 1.555767 -0.930657 4.289878 10 7 0 2.080844 -2.155468 3.650234 11 8 0 1.661749 -2.428657 2.548721 12 8 0 2.872370 -2.811669 4.289055 13 1 0 1.965718 -1.731280 6.218405 14 1 0 0.981055 0.240745 7.397738 15 1 0 0.044207 2.116567 6.040805 16 7 0 0.011405 2.351611 3.446891 17 8 0 0.382721 2.498630 2.304970 18 8 0 -0.744052 3.087813 4.041603 19 8 0 2.229692 0.226805 1.434700 20 1 0 -0.981234 -0.361118 -0.317352 21 1 0 0.370782 0.813619 -0.364641 22 1 0 0.715559 -0.935004 -0.361588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433164 0.000000 3 C 2.316592 1.323142 0.000000 4 C 3.664486 2.341490 1.513941 0.000000 5 C 4.435150 3.117964 2.550334 1.388968 0.000000 6 C 5.770919 4.403434 3.834485 2.437252 1.384713 7 C 6.406952 5.002991 4.330559 2.818329 2.389465 8 C 5.922277 4.575070 3.821002 2.437969 2.748845 9 C 4.620829 3.342510 2.531780 1.388849 2.351337 10 N 4.639258 3.633671 2.913768 2.480061 3.720505 11 O 3.782827 3.020916 2.601532 2.769453 4.126312 12 O 5.788917 4.837619 4.050435 3.517930 4.631200 13 H 6.702888 5.407722 4.658284 3.399099 3.829392 14 H 7.474397 6.062202 5.411599 3.899587 3.372769 15 H 6.461261 5.145054 4.678523 3.398271 2.128578 16 N 4.269848 3.222939 2.951436 2.484634 1.479171 17 O 3.539354 2.823900 2.579148 2.764006 2.303101 18 O 5.248248 4.237497 4.128606 3.532673 2.297433 19 O 2.650722 2.250226 1.193294 2.375129 3.374315 20 H 1.085123 2.017626 3.197218 4.357782 5.001454 21 H 1.089194 2.069876 2.603778 3.992021 4.573527 22 H 1.088803 2.071971 2.602223 4.015357 5.025189 6 7 8 9 10 6 C 0.000000 7 C 1.384422 0.000000 8 C 2.395392 1.385313 0.000000 9 C 2.745488 2.387047 1.382980 0.000000 10 N 4.221868 3.718928 2.440859 1.478179 0.000000 11 O 4.903383 4.642685 3.481395 2.299318 1.209795 12 O 4.881299 4.084982 2.707855 2.296007 1.210457 13 H 3.388519 2.161439 1.081178 2.127973 2.605512 14 H 2.142132 1.081260 2.142952 3.370648 4.582048 15 H 1.080843 2.159567 3.387856 3.825720 5.302170 16 N 2.442272 3.721105 4.226804 3.724107 4.963637 17 O 3.501315 4.664925 4.921777 4.132301 5.133613 18 O 2.691004 4.069788 4.877678 4.636691 5.968685 19 O 4.606333 5.034445 4.436125 3.153717 3.256680 20 H 6.278950 6.948027 6.524749 5.290304 5.323321 21 H 5.954599 6.739781 6.384272 5.109916 5.278163 22 H 6.327227 6.781122 6.091608 4.726744 4.410017 11 12 13 14 15 11 O 0.000000 12 O 2.154313 0.000000 13 H 3.747707 2.389906 0.000000 14 H 5.576918 4.749549 2.499854 0.000000 15 H 5.955683 5.945978 4.304611 2.497531 0.000000 16 N 5.136274 5.962703 5.307601 4.583140 2.604749 17 O 5.096419 6.191464 5.976035 5.602887 3.770548 18 O 6.200646 6.924133 5.941798 4.727095 2.358278 19 O 2.935146 4.218139 5.175674 6.092381 5.437256 20 H 4.412987 6.486482 7.299177 7.983447 6.900479 21 H 4.546057 6.407616 7.235802 7.807378 6.544775 22 H 3.405316 5.459138 6.744869 7.852389 7.124145 16 17 18 19 20 16 N 0.000000 17 O 1.209741 0.000000 18 O 1.210946 2.152359 0.000000 19 O 3.672126 3.054482 4.881031 0.000000 20 H 4.744866 4.112797 5.563440 3.704779 0.000000 21 H 4.125815 3.156934 5.082303 2.652834 1.791700 22 H 5.079585 4.360178 6.140164 2.620887 1.791762 21 22 21 H 0.000000 22 H 1.782291 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.917939 3.286721 -0.635758 2 8 0 -0.626658 1.892239 -0.792399 3 6 0 -0.174466 1.303616 0.302931 4 6 0 0.060069 -0.173715 0.069467 5 6 0 -0.972439 -1.100860 0.009777 6 6 0 -0.756715 -2.460532 -0.139176 7 6 0 0.541443 -2.936965 -0.205681 8 6 0 1.603122 -2.049353 -0.141862 9 6 0 1.343559 -0.696108 -0.023584 10 7 0 2.507112 0.215481 -0.036403 11 8 0 2.321869 1.344983 -0.428210 12 8 0 3.568323 -0.244689 0.320361 13 1 0 2.630502 -2.382484 -0.191472 14 1 0 0.725866 -3.997356 -0.309039 15 1 0 -1.610136 -3.121850 -0.189692 16 7 0 -2.377250 -0.652850 0.126992 17 8 0 -2.578611 0.428847 0.629844 18 8 0 -3.230681 -1.410821 -0.277392 19 8 0 0.040466 1.822996 1.355546 20 1 0 -1.269487 3.623194 -1.605651 21 1 0 -1.687734 3.414939 0.124057 22 1 0 -0.015525 3.819890 -0.341017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108733 0.5622830 0.3400031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3784252871 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.21D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.16D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000062 0.000168 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047685459 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0032 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 0.000005049 0.000005688 -0.000009960 2 8 -0.000001424 -0.000029421 0.000003766 3 6 -0.000008700 0.000005747 0.000026821 4 6 0.000008861 0.000012587 -0.000013633 5 6 -0.000015975 0.000014560 0.000012472 6 6 -0.000008719 0.000014315 -0.000008022 7 6 -0.000004045 0.000009001 0.000010607 8 6 -0.000008648 -0.000000055 0.000025813 9 6 0.000005932 -0.000010080 -0.000026298 10 7 -0.000013624 0.000006644 0.000022509 11 8 0.000023830 -0.000012045 0.000032928 12 8 -0.000019750 -0.000014713 -0.000048357 13 1 -0.000012796 0.000012548 0.000000223 14 1 -0.000012866 0.000008673 -0.000003728 15 1 -0.000001668 0.000006090 -0.000003892 16 7 0.000008798 0.000021756 -0.000000206 17 8 0.000000596 -0.000012689 -0.000012116 18 8 0.000011578 -0.000009429 0.000003906 19 8 0.000031242 -0.000017663 -0.000007500 20 1 0.000005174 0.000002289 -0.000001900 21 1 0.000011046 -0.000010315 -0.000000049 22 1 -0.000003890 -0.000003488 -0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048357 RMS 0.000014507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057931 RMS 0.000014484 Search for a local minimum. Step number 15 out of a maximum of 107 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 7 6 8 9 10 11 12 13 14 15 DE= -4.48D-07 DEPred=-2.13D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.74D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 1 -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00236 0.00524 0.01066 0.01393 0.01513 Eigenvalues --- 0.01690 0.01977 0.02068 0.02091 0.02106 Eigenvalues --- 0.02114 0.02642 0.02726 0.04544 0.06814 Eigenvalues --- 0.10388 0.10733 0.11912 0.12468 0.15955 Eigenvalues --- 0.15984 0.16014 0.16049 0.16125 0.16259 Eigenvalues --- 0.22066 0.23777 0.24281 0.24787 0.24869 Eigenvalues --- 0.24989 0.25010 0.25063 0.25572 0.25917 Eigenvalues --- 0.29260 0.30600 0.33281 0.35395 0.35948 Eigenvalues --- 0.36052 0.36458 0.36591 0.36670 0.36841 Eigenvalues --- 0.37599 0.38634 0.42242 0.44392 0.45198 Eigenvalues --- 0.45732 0.49291 0.52459 0.53176 0.63470 Eigenvalues --- 0.98615 1.01629 1.01990 1.03027 1.05680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.65118038D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06324 0.04212 -0.06441 -0.04659 0.00565 Iteration 1 RMS(Cart)= 0.00067552 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70829 0.00001 -0.00002 0.00000 -0.00002 2.70827 R2 2.05059 0.00000 -0.00001 0.00001 0.00000 2.05059 R3 2.05828 0.00000 -0.00002 -0.00001 -0.00003 2.05825 R4 2.05754 0.00000 0.00000 -0.00001 0.00000 2.05754 R5 2.50038 0.00001 -0.00005 0.00000 -0.00005 2.50033 R6 2.86093 -0.00001 0.00004 -0.00001 0.00003 2.86096 R7 2.25500 0.00003 0.00001 0.00002 0.00003 2.25503 R8 2.62477 0.00002 0.00003 0.00005 0.00009 2.62486 R9 2.62454 0.00000 0.00001 0.00001 0.00003 2.62457 R10 2.61673 -0.00001 0.00000 -0.00003 -0.00003 2.61670 R11 2.79523 -0.00001 0.00007 0.00001 0.00008 2.79531 R12 2.61618 0.00000 0.00001 0.00000 0.00001 2.61619 R13 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R14 2.61786 0.00002 0.00000 0.00002 0.00001 2.61788 R15 2.04328 0.00000 0.00000 -0.00001 -0.00001 2.04327 R16 2.61345 0.00003 0.00001 0.00002 0.00003 2.61349 R17 2.04313 -0.00001 0.00000 -0.00003 -0.00003 2.04310 R18 2.79335 0.00002 0.00002 -0.00001 0.00001 2.79336 R19 2.28618 -0.00003 0.00001 -0.00004 -0.00002 2.28616 R20 2.28743 -0.00003 0.00002 -0.00004 -0.00003 2.28741 R21 2.28608 0.00000 -0.00003 -0.00001 -0.00004 2.28604 R22 2.28836 -0.00001 0.00000 -0.00001 -0.00001 2.28835 A1 1.84405 0.00000 0.00001 -0.00002 -0.00001 1.84404 A2 1.91180 0.00000 0.00005 -0.00002 0.00004 1.91183 A3 1.91517 0.00001 -0.00002 0.00002 0.00000 1.91517 A4 1.93697 0.00000 -0.00001 0.00000 -0.00001 1.93696 A5 1.93759 0.00000 -0.00003 0.00000 -0.00004 1.93756 A6 1.91695 0.00000 0.00000 0.00001 0.00001 1.91696 A7 1.99527 0.00001 0.00001 0.00002 0.00003 1.99530 A8 1.93842 -0.00001 -0.00002 0.00003 0.00001 1.93842 A9 2.21200 0.00001 0.00003 -0.00002 0.00001 2.21201 A10 2.13276 0.00000 -0.00001 -0.00001 -0.00002 2.13274 A11 2.14460 0.00003 0.00003 0.00014 0.00017 2.14477 A12 2.11827 -0.00004 0.00002 -0.00016 -0.00013 2.11814 A13 2.01864 0.00001 -0.00005 0.00002 -0.00003 2.01861 A14 2.14629 0.00000 0.00002 -0.00001 0.00001 2.14630 A15 2.09487 0.00001 0.00003 0.00003 0.00006 2.09494 A16 2.04192 -0.00002 -0.00005 -0.00002 -0.00007 2.04184 A17 2.08193 0.00000 0.00001 0.00000 0.00001 2.08194 A18 2.07465 0.00000 -0.00002 0.00000 -0.00002 2.07463 A19 2.12655 0.00000 0.00001 0.00000 0.00001 2.12656 A20 2.08968 0.00000 -0.00002 0.00002 0.00000 2.08969 A21 2.09673 -0.00001 0.00003 -0.00004 -0.00001 2.09672 A22 2.09677 0.00000 -0.00001 0.00002 0.00001 2.09677 A23 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A24 2.12788 0.00000 0.00000 0.00000 0.00000 2.12788 A25 2.07574 0.00000 0.00001 0.00000 0.00000 2.07575 A26 2.14984 -0.00001 0.00004 -0.00003 0.00001 2.14985 A27 2.08985 -0.00003 0.00001 -0.00005 -0.00004 2.08981 A28 2.04312 0.00004 -0.00004 0.00007 0.00003 2.04316 A29 2.04659 0.00000 0.00005 -0.00002 0.00003 2.04663 A30 2.04103 0.00006 -0.00002 0.00013 0.00011 2.04114 A31 2.19521 -0.00006 -0.00003 -0.00011 -0.00014 2.19508 A32 2.05087 0.00000 0.00003 0.00003 0.00006 2.05093 A33 2.04125 -0.00002 -0.00001 -0.00002 -0.00003 2.04122 A34 2.19098 0.00002 -0.00002 0.00000 -0.00003 2.19095 D1 3.13766 0.00001 0.00061 0.00088 0.00150 3.13915 D2 -1.05803 0.00001 0.00063 0.00087 0.00150 -1.05653 D3 1.04765 0.00001 0.00066 0.00089 0.00154 1.04919 D4 3.10515 -0.00001 0.00014 -0.00057 -0.00043 3.10473 D5 -0.04076 -0.00001 0.00001 -0.00058 -0.00058 -0.04133 D6 -1.32887 0.00000 -0.00039 -0.00007 -0.00047 -1.32934 D7 1.87757 0.00000 -0.00039 -0.00021 -0.00060 1.87697 D8 1.81682 0.00001 -0.00027 -0.00006 -0.00033 1.81649 D9 -1.25993 0.00001 -0.00026 -0.00020 -0.00046 -1.26039 D10 -3.08557 0.00000 -0.00006 -0.00016 -0.00022 -3.08579 D11 0.03988 0.00000 0.00001 -0.00016 -0.00016 0.03973 D12 -0.00540 0.00000 -0.00006 -0.00003 -0.00010 -0.00550 D13 3.12006 0.00000 0.00000 -0.00003 -0.00003 3.12003 D14 3.05960 0.00000 0.00005 0.00025 0.00030 3.05989 D15 -0.11218 0.00000 0.00020 0.00009 0.00028 -0.11190 D16 -0.02159 0.00000 0.00005 0.00011 0.00017 -0.02142 D17 3.08982 0.00000 0.00020 -0.00005 0.00015 3.08997 D18 0.02395 0.00000 0.00001 -0.00007 -0.00006 0.02389 D19 -3.12889 0.00000 -0.00005 0.00002 -0.00003 -3.12892 D20 -3.10196 0.00000 -0.00005 -0.00007 -0.00013 -3.10209 D21 0.02837 0.00000 -0.00012 0.00003 -0.00009 0.02828 D22 -0.34720 0.00001 0.00047 0.00136 0.00183 -0.34537 D23 2.80816 0.00000 0.00041 0.00137 0.00178 2.80995 D24 2.77920 0.00002 0.00053 0.00136 0.00189 2.78109 D25 -0.34862 0.00000 0.00047 0.00137 0.00184 -0.34678 D26 -0.01599 0.00000 0.00006 0.00010 0.00016 -0.01583 D27 3.12777 0.00000 0.00002 0.00017 0.00019 3.12796 D28 3.13721 0.00000 0.00012 0.00000 0.00013 3.13733 D29 -0.00222 0.00000 0.00008 0.00007 0.00015 -0.00206 D30 -0.00943 0.00000 -0.00006 -0.00003 -0.00009 -0.00953 D31 -3.14046 0.00000 -0.00004 -0.00005 -0.00009 -3.14055 D32 3.12999 0.00000 -0.00003 -0.00009 -0.00012 3.12987 D33 -0.00104 0.00000 -0.00001 -0.00011 -0.00012 -0.00116 D34 0.02930 0.00000 0.00001 -0.00008 -0.00008 0.02922 D35 -3.08287 0.00000 -0.00013 0.00008 -0.00006 -3.08293 D36 -3.12254 0.00000 -0.00001 -0.00007 -0.00008 -3.12262 D37 0.04848 0.00000 -0.00015 0.00009 -0.00006 0.04842 D38 -0.44041 0.00001 -0.00033 0.00012 -0.00022 -0.44062 D39 2.72767 -0.00001 -0.00038 0.00004 -0.00034 2.72733 D40 2.67282 0.00000 -0.00020 -0.00004 -0.00023 2.67258 D41 -0.44229 -0.00001 -0.00024 -0.00012 -0.00035 -0.44265 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002895 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-7.381611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038701 -0.160157 -0.006164 2 8 0 0.013124 -0.160334 1.426762 3 6 0 1.187049 0.068047 1.992780 4 6 0 1.066125 0.102756 3.501500 5 6 0 0.535255 1.185497 4.190855 6 6 0 0.482577 1.246367 5.573210 7 6 0 1.002967 0.201392 6.317429 8 6 0 1.550284 -0.895628 5.672367 9 6 0 1.555807 -0.930539 4.289821 10 7 0 2.081082 -2.155214 3.650067 11 8 0 1.662017 -2.428432 2.548564 12 8 0 2.872853 -2.811325 4.288651 13 1 0 1.965450 -1.731378 6.218327 14 1 0 0.980446 0.240433 7.397743 15 1 0 0.044091 2.116552 6.040884 16 7 0 0.011445 2.351910 3.447097 17 8 0 0.381239 2.498071 2.304593 18 8 0 -0.742520 3.089058 4.042523 19 8 0 2.229723 0.227125 1.434646 20 1 0 -0.981363 -0.360599 -0.317272 21 1 0 0.371578 0.813051 -0.364451 22 1 0 0.714936 -0.935845 -0.361834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433155 0.000000 3 C 2.316583 1.323115 0.000000 4 C 3.664483 2.341488 1.513957 0.000000 5 C 4.435349 3.118347 2.550503 1.389014 0.000000 6 C 5.771027 4.403660 3.834606 2.437284 1.384697 7 C 6.406899 5.002924 4.330618 2.818363 2.389463 8 C 5.922121 4.574787 3.820991 2.438000 2.748862 9 C 4.620670 3.342184 2.531710 1.388862 2.351367 10 N 4.638923 3.633054 2.913552 2.480049 3.720535 11 O 3.782442 3.020192 2.601326 2.769493 4.126402 12 O 5.788484 4.836963 4.050153 3.517917 4.631254 13 H 6.702641 5.407296 4.658228 3.399115 3.829394 14 H 7.474302 6.062090 5.411656 3.899615 3.372754 15 H 6.461441 5.145414 4.678661 3.398292 2.128547 16 N 4.270391 3.223837 2.951799 2.484754 1.479214 17 O 3.538800 2.823687 2.579065 2.763908 2.303162 18 O 5.249721 4.239310 4.129309 3.532973 2.297446 19 O 2.650755 2.250222 1.193310 2.375146 3.374372 20 H 1.085124 2.017614 3.197200 4.357743 5.001375 21 H 1.089178 2.069882 2.603183 3.991553 4.573436 22 H 1.088801 2.071964 2.602863 4.015891 5.025868 6 7 8 9 10 6 C 0.000000 7 C 1.384428 0.000000 8 C 2.395406 1.385320 0.000000 9 C 2.745511 2.387067 1.382997 0.000000 10 N 4.221902 3.718971 2.440902 1.478185 0.000000 11 O 4.903439 4.642700 3.481396 2.299335 1.209782 12 O 4.881432 4.085202 2.708091 2.296076 1.210443 13 H 3.388518 2.161433 1.081163 2.127977 2.605565 14 H 2.142124 1.081254 2.142958 3.370666 4.582096 15 H 1.080837 2.159574 3.387867 3.825737 5.302200 16 N 2.442243 3.721109 4.226861 3.724206 4.963745 17 O 3.501556 4.665204 4.921967 4.132325 5.133501 18 O 2.690609 4.069464 4.877608 4.636876 5.969015 19 O 4.606419 5.034597 4.436270 3.153788 3.256643 20 H 6.278793 6.947852 6.524666 5.290309 5.323438 21 H 5.954486 6.739458 6.383737 5.109281 5.277249 22 H 6.327779 6.781506 6.091880 4.727049 4.410053 11 12 13 14 15 11 O 0.000000 12 O 2.154213 0.000000 13 H 3.747682 2.390254 0.000000 14 H 5.576909 4.749830 2.499858 0.000000 15 H 5.955742 5.946106 4.304610 2.497528 0.000000 16 N 5.136480 5.962790 5.307645 4.583110 2.604648 17 O 5.096111 6.191471 5.976226 5.603227 3.770821 18 O 6.201323 6.924306 5.941702 4.726603 2.357535 19 O 2.935147 4.217954 5.175826 6.092569 5.437311 20 H 4.413208 6.486568 7.299096 7.983194 6.900288 21 H 4.545118 6.406546 7.235158 7.807065 6.544820 22 H 3.405172 5.459033 6.745011 7.852717 7.124742 16 17 18 19 20 16 N 0.000000 17 O 1.209721 0.000000 18 O 1.210943 2.152324 0.000000 19 O 3.672252 3.054652 4.881180 0.000000 20 H 4.744876 4.111308 5.564620 3.704823 0.000000 21 H 4.126219 3.156451 5.083585 2.651936 1.791683 22 H 5.080570 4.360386 6.141855 2.621911 1.791738 21 22 21 H 0.000000 22 H 1.782284 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.914538 3.287661 -0.635860 2 8 0 -0.624183 1.893002 -0.792553 3 6 0 -0.173208 1.303818 0.302946 4 6 0 0.059824 -0.173771 0.069509 5 6 0 -0.973513 -1.100055 0.009737 6 6 0 -0.758975 -2.459872 -0.139450 7 6 0 0.538765 -2.937422 -0.206201 8 6 0 1.601234 -2.050757 -0.142197 9 6 0 1.342864 -0.697294 -0.023600 10 7 0 2.507200 0.213306 -0.036148 11 8 0 2.323032 1.342986 -0.427910 12 8 0 3.567971 -0.247633 0.320883 13 1 0 2.628304 -2.384778 -0.191904 14 1 0 0.722238 -3.997936 -0.309920 15 1 0 -1.612979 -3.120427 -0.189983 16 7 0 -2.378006 -0.650929 0.127037 17 8 0 -2.578440 0.431685 0.628235 18 8 0 -3.232128 -1.409000 -0.275686 19 8 0 0.041903 1.822915 1.355683 20 1 0 -1.266619 3.624217 -1.605532 21 1 0 -1.683673 3.416450 0.124505 22 1 0 -0.011589 3.820352 -0.341904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108368 0.5622951 0.3399859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3735982721 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.21D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.16D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000020 0.000447 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047686178 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0032 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 0.000002372 -0.000009841 -0.000011444 2 8 -0.000018132 -0.000007729 -0.000001231 3 6 0.000014782 0.000003376 0.000025859 4 6 -0.000003238 0.000010916 0.000003498 5 6 -0.000006091 0.000007180 -0.000022031 6 6 -0.000001210 0.000000266 -0.000001041 7 6 -0.000005101 0.000003140 0.000001552 8 6 -0.000010538 0.000010173 0.000012606 9 6 0.000000229 -0.000003757 -0.000016383 10 7 0.000006531 -0.000008123 0.000001967 11 8 -0.000004084 -0.000000990 0.000011636 12 8 -0.000014177 -0.000002392 0.000003500 13 1 -0.000008339 0.000003669 0.000006050 14 1 -0.000007408 0.000008264 0.000001258 15 1 -0.000001773 0.000007316 -0.000002350 16 7 0.000011173 0.000003366 0.000018957 17 8 0.000013888 -0.000012925 -0.000028376 18 8 0.000000208 0.000001703 -0.000002233 19 8 0.000011896 -0.000007585 0.000003341 20 1 0.000005363 -0.000000715 -0.000001874 21 1 0.000010706 -0.000002022 -0.000000747 22 1 0.000002943 -0.000003291 -0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028376 RMS 0.000009360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026877 RMS 0.000006780 Search for a local minimum. Step number 16 out of a maximum of 107 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 7 6 8 9 10 11 12 13 14 15 16 DE= -7.19D-07 DEPred=-7.38D-08 R= 9.74D+00 Trust test= 9.74D+00 RLast= 4.77D-03 DXMaxT set to 1.78D-01 ITU= 0 0 1 1 1 -1 1 0 0 -1 1 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00485 0.01050 0.01365 0.01515 Eigenvalues --- 0.01687 0.01975 0.02069 0.02091 0.02103 Eigenvalues --- 0.02115 0.02554 0.02701 0.04546 0.06760 Eigenvalues --- 0.10391 0.10746 0.11999 0.12563 0.15960 Eigenvalues --- 0.16002 0.16011 0.16076 0.16130 0.16256 Eigenvalues --- 0.22094 0.23773 0.24412 0.24733 0.24952 Eigenvalues --- 0.24987 0.25058 0.25287 0.25618 0.25997 Eigenvalues --- 0.29487 0.30877 0.33358 0.35278 0.35850 Eigenvalues --- 0.36080 0.36425 0.36594 0.36675 0.36838 Eigenvalues --- 0.37409 0.39060 0.42197 0.44223 0.45517 Eigenvalues --- 0.45858 0.49126 0.51755 0.56998 0.64128 Eigenvalues --- 0.98482 1.01958 1.02069 1.03304 1.05479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.29792675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17035 -0.15913 -0.03107 0.02085 -0.00099 Iteration 1 RMS(Cart)= 0.00028050 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 0.00001 0.00000 0.00003 0.00002 2.70829 R2 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R3 2.05825 0.00000 0.00000 0.00001 0.00000 2.05825 R4 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R5 2.50033 0.00003 -0.00001 0.00004 0.00003 2.50036 R6 2.86096 -0.00001 0.00000 -0.00004 -0.00004 2.86092 R7 2.25503 0.00001 0.00001 0.00001 0.00001 2.25504 R8 2.62486 -0.00001 0.00001 -0.00001 -0.00001 2.62485 R9 2.62457 0.00000 0.00000 0.00000 0.00001 2.62457 R10 2.61670 0.00000 -0.00001 0.00001 0.00000 2.61670 R11 2.79531 -0.00002 0.00001 -0.00003 -0.00002 2.79529 R12 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R13 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R14 2.61788 0.00000 0.00001 0.00000 0.00000 2.61788 R15 2.04327 0.00000 0.00000 0.00000 0.00000 2.04328 R16 2.61349 0.00001 0.00001 0.00002 0.00003 2.61352 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.79336 0.00001 0.00000 0.00000 0.00000 2.79337 R19 2.28616 -0.00001 0.00000 0.00000 -0.00001 2.28615 R20 2.28741 -0.00001 0.00000 -0.00001 -0.00001 2.28739 R21 2.28604 0.00002 0.00000 0.00002 0.00001 2.28606 R22 2.28835 0.00000 0.00000 0.00000 0.00000 2.28835 A1 1.84404 0.00000 -0.00001 0.00000 -0.00001 1.84404 A2 1.91183 -0.00001 0.00000 -0.00004 -0.00003 1.91180 A3 1.91517 0.00001 0.00000 0.00006 0.00006 1.91523 A4 1.93696 0.00000 0.00000 -0.00001 -0.00001 1.93696 A5 1.93756 0.00000 0.00000 0.00000 0.00000 1.93755 A6 1.91696 0.00000 0.00000 -0.00001 -0.00001 1.91696 A7 1.99530 0.00001 0.00000 0.00003 0.00003 1.99533 A8 1.93842 0.00000 0.00000 0.00000 0.00000 1.93842 A9 2.21201 0.00001 0.00000 0.00002 0.00002 2.21203 A10 2.13274 0.00000 0.00000 -0.00002 -0.00002 2.13273 A11 2.14477 -0.00001 0.00002 -0.00002 0.00000 2.14477 A12 2.11814 0.00000 -0.00002 0.00000 -0.00002 2.11812 A13 2.01861 0.00001 0.00000 0.00002 0.00002 2.01863 A14 2.14630 0.00000 0.00000 -0.00001 -0.00001 2.14630 A15 2.09494 -0.00001 -0.00001 -0.00001 -0.00001 2.09492 A16 2.04184 0.00001 0.00001 0.00001 0.00002 2.04186 A17 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A18 2.07463 0.00000 0.00000 0.00001 0.00001 2.07464 A19 2.12656 0.00000 0.00000 -0.00001 -0.00001 2.12655 A20 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A21 2.09672 0.00000 0.00000 0.00000 -0.00001 2.09671 A22 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 A23 2.07951 0.00000 0.00000 0.00001 0.00001 2.07952 A24 2.12788 0.00000 0.00000 -0.00001 -0.00001 2.12787 A25 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 A26 2.14985 -0.00001 0.00000 -0.00002 -0.00003 2.14982 A27 2.08981 0.00000 -0.00001 0.00003 0.00001 2.08983 A28 2.04316 0.00001 0.00001 0.00000 0.00001 2.04317 A29 2.04663 -0.00001 0.00000 -0.00001 -0.00001 2.04662 A30 2.04114 0.00001 0.00002 -0.00001 0.00001 2.04115 A31 2.19508 0.00000 -0.00002 0.00002 0.00000 2.19508 A32 2.05093 -0.00001 -0.00001 -0.00001 -0.00002 2.05090 A33 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 A34 2.19095 0.00001 0.00001 0.00002 0.00002 2.19098 D1 3.13915 0.00000 0.00022 0.00023 0.00045 3.13960 D2 -1.05653 0.00000 0.00022 0.00020 0.00042 -1.05611 D3 1.04919 0.00000 0.00023 0.00020 0.00043 1.04962 D4 3.10473 -0.00001 -0.00006 -0.00038 -0.00044 3.10429 D5 -0.04133 0.00000 -0.00014 -0.00027 -0.00041 -0.04175 D6 -1.32934 0.00001 -0.00009 0.00011 0.00002 -1.32931 D7 1.87697 0.00001 -0.00012 0.00019 0.00006 1.87703 D8 1.81649 0.00000 -0.00002 0.00001 -0.00001 1.81648 D9 -1.26039 0.00000 -0.00005 0.00009 0.00004 -1.26036 D10 -3.08579 0.00000 -0.00002 -0.00005 -0.00007 -3.08586 D11 0.03973 0.00000 -0.00002 -0.00010 -0.00012 0.03961 D12 -0.00550 0.00000 0.00001 -0.00012 -0.00011 -0.00560 D13 3.12003 0.00000 0.00001 -0.00017 -0.00016 3.11987 D14 3.05989 0.00000 0.00005 0.00000 0.00005 3.05994 D15 -0.11190 0.00000 0.00001 0.00001 0.00003 -0.11187 D16 -0.02142 0.00000 0.00001 0.00007 0.00008 -0.02134 D17 3.08997 0.00000 -0.00002 0.00009 0.00006 3.09004 D18 0.02389 0.00000 -0.00004 0.00008 0.00004 0.02393 D19 -3.12892 0.00000 -0.00001 0.00001 0.00000 -3.12892 D20 -3.10209 0.00000 -0.00003 0.00013 0.00010 -3.10199 D21 0.02828 0.00000 0.00000 0.00006 0.00005 0.02833 D22 -0.34537 0.00001 0.00033 0.00016 0.00049 -0.34488 D23 2.80995 0.00000 0.00032 0.00011 0.00043 2.81038 D24 2.78109 0.00001 0.00032 0.00011 0.00044 2.78153 D25 -0.34678 0.00000 0.00032 0.00006 0.00038 -0.34640 D26 -0.01583 0.00000 0.00003 0.00002 0.00005 -0.01578 D27 3.12796 0.00000 0.00005 -0.00005 0.00000 3.12796 D28 3.13733 0.00000 0.00000 0.00009 0.00009 3.13742 D29 -0.00206 0.00000 0.00002 0.00002 0.00004 -0.00202 D30 -0.00953 0.00000 0.00000 -0.00007 -0.00007 -0.00959 D31 -3.14055 0.00000 -0.00001 -0.00006 -0.00007 -3.14062 D32 3.12987 0.00000 -0.00002 0.00000 -0.00002 3.12985 D33 -0.00116 0.00000 -0.00002 0.00000 -0.00002 -0.00118 D34 0.02922 0.00000 -0.00002 0.00002 0.00000 0.02922 D35 -3.08293 0.00000 0.00001 0.00001 0.00002 -3.08291 D36 -3.12262 0.00000 -0.00002 0.00002 0.00000 -3.12262 D37 0.04842 0.00000 0.00002 0.00000 0.00002 0.04844 D38 -0.44062 0.00000 -0.00008 0.00000 -0.00008 -0.44070 D39 2.72733 0.00000 -0.00007 0.00002 -0.00005 2.72729 D40 2.67258 0.00000 -0.00011 0.00001 -0.00010 2.67249 D41 -0.44265 0.00000 -0.00010 0.00004 -0.00006 -0.44271 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.043569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3231 -DE/DX = 0.0 ! ! R6 R(3,4) 1.514 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1933 -DE/DX = 0.0 ! ! R8 R(4,5) 1.389 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3889 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3847 -DE/DX = 0.0 ! ! R11 R(5,16) 1.4792 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3844 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0808 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.383 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0812 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4782 -DE/DX = 0.0 ! ! R19 R(10,11) 1.2098 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2104 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2097 -DE/DX = 0.0 ! ! R22 R(16,18) 1.2109 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6558 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.5399 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.7311 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9797 -DE/DX = 0.0 ! ! A5 A(20,1,22) 111.0137 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3222 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.0635 -DE/DX = 0.0 ! ! A9 A(2,3,19) 126.7387 -DE/DX = 0.0 ! ! A10 A(4,3,19) 122.1972 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.8862 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3605 -DE/DX = 0.0 ! ! A13 A(5,4,9) 115.6579 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.9739 -DE/DX = 0.0 ! ! A15 A(4,5,16) 120.0309 -DE/DX = 0.0 ! ! A16 A(6,5,16) 116.9891 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2863 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.8677 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.8427 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7303 -DE/DX = 0.0 ! ! A21 A(6,7,14) 120.1333 -DE/DX = 0.0 ! ! A22 A(8,7,14) 120.1363 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.1473 -DE/DX = 0.0 ! ! A24 A(7,8,13) 121.9185 -DE/DX = 0.0 ! ! A25 A(9,8,13) 118.9315 -DE/DX = 0.0 ! ! A26 A(4,9,8) 123.1771 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.7374 -DE/DX = 0.0 ! ! A28 A(8,9,10) 117.0642 -DE/DX = 0.0 ! ! A29 A(9,10,11) 117.2631 -DE/DX = 0.0 ! ! A30 A(9,10,12) 116.9489 -DE/DX = 0.0 ! ! A31 A(11,10,12) 125.7686 -DE/DX = 0.0 ! ! A32 A(5,16,17) 117.5093 -DE/DX = 0.0 ! ! A33 A(5,16,18) 116.9531 -DE/DX = 0.0 ! ! A34 A(17,16,18) 125.5323 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.8603 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -60.5347 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 60.1144 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 177.8878 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) -2.3683 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -76.1653 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 107.5423 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 104.0772 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -72.2152 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -176.8029 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 2.2763 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.3149 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 178.7643 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 175.3191 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -6.4113 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -1.2272 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 177.0424 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.3688 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.2741 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) -177.7367 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 1.6204 -DE/DX = 0.0 ! ! D22 D(4,5,16,17) -19.7882 -DE/DX = 0.0 ! ! D23 D(4,5,16,18) 160.998 -DE/DX = 0.0 ! ! D24 D(6,5,16,17) 159.345 -DE/DX = 0.0 ! ! D25 D(6,5,16,18) -19.8688 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -0.9068 -DE/DX = 0.0 ! ! D27 D(5,6,7,14) 179.219 -DE/DX = 0.0 ! ! D28 D(15,6,7,8) 179.7559 -DE/DX = 0.0 ! ! D29 D(15,6,7,14) -0.1182 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.5459 -DE/DX = 0.0 ! ! D31 D(6,7,8,13) -179.9404 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) 179.3283 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -0.0663 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 1.6741 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -176.6386 -DE/DX = 0.0 ! ! D36 D(13,8,9,4) -178.913 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 2.7742 -DE/DX = 0.0 ! ! D38 D(4,9,10,11) -25.2459 -DE/DX = 0.0 ! ! D39 D(4,9,10,12) 156.2646 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) 153.1278 -DE/DX = 0.0 ! ! D41 D(8,9,10,12) -25.3617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038701 -0.160157 -0.006164 2 8 0 0.013124 -0.160334 1.426762 3 6 0 1.187049 0.068047 1.992780 4 6 0 1.066125 0.102756 3.501500 5 6 0 0.535255 1.185497 4.190855 6 6 0 0.482577 1.246367 5.573210 7 6 0 1.002967 0.201392 6.317429 8 6 0 1.550284 -0.895628 5.672367 9 6 0 1.555807 -0.930539 4.289821 10 7 0 2.081082 -2.155214 3.650067 11 8 0 1.662017 -2.428432 2.548564 12 8 0 2.872853 -2.811325 4.288651 13 1 0 1.965450 -1.731378 6.218327 14 1 0 0.980446 0.240433 7.397743 15 1 0 0.044091 2.116552 6.040884 16 7 0 0.011445 2.351910 3.447097 17 8 0 0.381239 2.498071 2.304593 18 8 0 -0.742520 3.089058 4.042523 19 8 0 2.229723 0.227125 1.434646 20 1 0 -0.981363 -0.360599 -0.317272 21 1 0 0.371578 0.813051 -0.364451 22 1 0 0.714936 -0.935845 -0.361834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433155 0.000000 3 C 2.316583 1.323115 0.000000 4 C 3.664483 2.341488 1.513957 0.000000 5 C 4.435349 3.118347 2.550503 1.389014 0.000000 6 C 5.771027 4.403660 3.834606 2.437284 1.384697 7 C 6.406899 5.002924 4.330618 2.818363 2.389463 8 C 5.922121 4.574787 3.820991 2.438000 2.748862 9 C 4.620670 3.342184 2.531710 1.388862 2.351367 10 N 4.638923 3.633054 2.913552 2.480049 3.720535 11 O 3.782442 3.020192 2.601326 2.769493 4.126402 12 O 5.788484 4.836963 4.050153 3.517917 4.631254 13 H 6.702641 5.407296 4.658228 3.399115 3.829394 14 H 7.474302 6.062090 5.411656 3.899615 3.372754 15 H 6.461441 5.145414 4.678661 3.398292 2.128547 16 N 4.270391 3.223837 2.951799 2.484754 1.479214 17 O 3.538800 2.823687 2.579065 2.763908 2.303162 18 O 5.249721 4.239310 4.129309 3.532973 2.297446 19 O 2.650755 2.250222 1.193310 2.375146 3.374372 20 H 1.085124 2.017614 3.197200 4.357743 5.001375 21 H 1.089178 2.069882 2.603183 3.991553 4.573436 22 H 1.088801 2.071964 2.602863 4.015891 5.025868 6 7 8 9 10 6 C 0.000000 7 C 1.384428 0.000000 8 C 2.395406 1.385320 0.000000 9 C 2.745511 2.387067 1.382997 0.000000 10 N 4.221902 3.718971 2.440902 1.478185 0.000000 11 O 4.903439 4.642700 3.481396 2.299335 1.209782 12 O 4.881432 4.085202 2.708091 2.296076 1.210443 13 H 3.388518 2.161433 1.081163 2.127977 2.605565 14 H 2.142124 1.081254 2.142958 3.370666 4.582096 15 H 1.080837 2.159574 3.387867 3.825737 5.302200 16 N 2.442243 3.721109 4.226861 3.724206 4.963745 17 O 3.501556 4.665204 4.921967 4.132325 5.133501 18 O 2.690609 4.069464 4.877608 4.636876 5.969015 19 O 4.606419 5.034597 4.436270 3.153788 3.256643 20 H 6.278793 6.947852 6.524666 5.290309 5.323438 21 H 5.954486 6.739458 6.383737 5.109281 5.277249 22 H 6.327779 6.781506 6.091880 4.727049 4.410053 11 12 13 14 15 11 O 0.000000 12 O 2.154213 0.000000 13 H 3.747682 2.390254 0.000000 14 H 5.576909 4.749830 2.499858 0.000000 15 H 5.955742 5.946106 4.304610 2.497528 0.000000 16 N 5.136480 5.962790 5.307645 4.583110 2.604648 17 O 5.096111 6.191471 5.976226 5.603227 3.770821 18 O 6.201323 6.924306 5.941702 4.726603 2.357535 19 O 2.935147 4.217954 5.175826 6.092569 5.437311 20 H 4.413208 6.486568 7.299096 7.983194 6.900288 21 H 4.545118 6.406546 7.235158 7.807065 6.544820 22 H 3.405172 5.459033 6.745011 7.852717 7.124742 16 17 18 19 20 16 N 0.000000 17 O 1.209721 0.000000 18 O 1.210943 2.152324 0.000000 19 O 3.672252 3.054652 4.881180 0.000000 20 H 4.744876 4.111308 5.564620 3.704823 0.000000 21 H 4.126219 3.156451 5.083585 2.651936 1.791683 22 H 5.080570 4.360386 6.141855 2.621911 1.791738 21 22 21 H 0.000000 22 H 1.782284 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.914538 3.287661 -0.635860 2 8 0 -0.624183 1.893002 -0.792553 3 6 0 -0.173208 1.303818 0.302946 4 6 0 0.059824 -0.173771 0.069509 5 6 0 -0.973513 -1.100055 0.009737 6 6 0 -0.758975 -2.459872 -0.139450 7 6 0 0.538765 -2.937422 -0.206201 8 6 0 1.601234 -2.050757 -0.142197 9 6 0 1.342864 -0.697294 -0.023600 10 7 0 2.507200 0.213306 -0.036148 11 8 0 2.323032 1.342986 -0.427910 12 8 0 3.567971 -0.247633 0.320883 13 1 0 2.628304 -2.384778 -0.191904 14 1 0 0.722238 -3.997936 -0.309920 15 1 0 -1.612979 -3.120427 -0.189983 16 7 0 -2.378006 -0.650929 0.127037 17 8 0 -2.578440 0.431685 0.628235 18 8 0 -3.232128 -1.409000 -0.275686 19 8 0 0.041903 1.822915 1.355683 20 1 0 -1.266619 3.624217 -1.605532 21 1 0 -1.683673 3.416450 0.124505 22 1 0 -0.011589 3.820352 -0.341904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108368 0.5622951 0.3399859 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69032 -19.68985 -19.68884 -19.68868 -19.68743 Alpha occ. eigenvalues -- -19.63413 -15.03027 -15.02849 -10.70575 -10.65133 Alpha occ. eigenvalues -- -10.65047 -10.63182 -10.61041 -10.61000 -10.60375 Alpha occ. eigenvalues -- -10.59979 -1.40383 -1.40221 -1.26376 -1.21742 Alpha occ. eigenvalues -- -1.21617 -1.17020 -1.05375 -0.96778 -0.93986 Alpha occ. eigenvalues -- -0.86994 -0.83196 -0.82915 -0.75439 -0.71673 Alpha occ. eigenvalues -- -0.70437 -0.67197 -0.66452 -0.65415 -0.64636 Alpha occ. eigenvalues -- -0.64182 -0.63707 -0.62778 -0.60146 -0.59509 Alpha occ. eigenvalues -- -0.58326 -0.56829 -0.52348 -0.50963 -0.50433 Alpha occ. eigenvalues -- -0.49244 -0.48154 -0.45085 -0.42614 -0.41816 Alpha occ. eigenvalues -- -0.41318 -0.41156 -0.40935 -0.40457 -0.39031 Alpha occ. eigenvalues -- -0.38987 -0.37486 -0.36464 Alpha virt. eigenvalues -- -0.08509 -0.07354 -0.01764 -0.00466 0.01218 Alpha virt. eigenvalues -- 0.01580 0.01892 0.02606 0.03653 0.03920 Alpha virt. eigenvalues -- 0.04492 0.04861 0.05453 0.06176 0.06793 Alpha virt. eigenvalues -- 0.07966 0.08155 0.09571 0.10294 0.10631 Alpha virt. eigenvalues -- 0.11181 0.11676 0.12033 0.12581 0.12852 Alpha virt. eigenvalues -- 0.13668 0.14541 0.14743 0.15772 0.16117 Alpha virt. eigenvalues -- 0.17002 0.17067 0.17478 0.18128 0.18614 Alpha virt. eigenvalues -- 0.19037 0.19505 0.19760 0.20289 0.20516 Alpha virt. eigenvalues -- 0.20669 0.20774 0.21968 0.22276 0.22723 Alpha virt. eigenvalues -- 0.23087 0.24007 0.24369 0.24797 0.25421 Alpha virt. eigenvalues -- 0.26527 0.26742 0.26981 0.28091 0.28353 Alpha virt. eigenvalues -- 0.28906 0.29748 0.30313 0.30685 0.31736 Alpha virt. eigenvalues -- 0.32038 0.32405 0.32876 0.33894 0.34144 Alpha virt. eigenvalues -- 0.34806 0.35096 0.35923 0.35969 0.36522 Alpha virt. eigenvalues -- 0.37149 0.38385 0.38694 0.38784 0.39414 Alpha virt. eigenvalues -- 0.41000 0.41644 0.42622 0.43111 0.43912 Alpha virt. eigenvalues -- 0.44908 0.45166 0.46048 0.47226 0.47827 Alpha virt. eigenvalues -- 0.48679 0.50389 0.51431 0.51828 0.52747 Alpha virt. eigenvalues -- 0.53412 0.54624 0.54924 0.55935 0.56134 Alpha virt. eigenvalues -- 0.56543 0.57232 0.57897 0.59530 0.61389 Alpha virt. eigenvalues -- 0.62020 0.62422 0.62685 0.63965 0.64301 Alpha virt. eigenvalues -- 0.65106 0.65668 0.67217 0.68106 0.69015 Alpha virt. eigenvalues -- 0.69910 0.70433 0.71988 0.72509 0.73155 Alpha virt. eigenvalues -- 0.73986 0.75098 0.76757 0.77711 0.78773 Alpha virt. eigenvalues -- 0.79663 0.80147 0.81763 0.82726 0.83139 Alpha virt. eigenvalues -- 0.83755 0.84644 0.84709 0.85792 0.88074 Alpha virt. eigenvalues -- 0.89609 0.90064 0.91596 0.93439 0.94033 Alpha virt. eigenvalues -- 0.95351 0.97022 0.97808 0.98613 0.99202 Alpha virt. eigenvalues -- 1.01039 1.01946 1.03517 1.05617 1.07878 Alpha virt. eigenvalues -- 1.08640 1.09941 1.10414 1.11631 1.12193 Alpha virt. eigenvalues -- 1.13101 1.14113 1.14296 1.15104 1.16422 Alpha virt. eigenvalues -- 1.17245 1.18823 1.19196 1.19614 1.20227 Alpha virt. eigenvalues -- 1.21375 1.21615 1.22634 1.23700 1.24947 Alpha virt. eigenvalues -- 1.25311 1.26373 1.26627 1.27926 1.29387 Alpha virt. eigenvalues -- 1.29819 1.30912 1.31369 1.32652 1.33198 Alpha virt. eigenvalues -- 1.34082 1.35301 1.36706 1.37011 1.38742 Alpha virt. eigenvalues -- 1.39616 1.41033 1.41607 1.42312 1.46442 Alpha virt. eigenvalues -- 1.47835 1.49680 1.50098 1.52287 1.54948 Alpha virt. eigenvalues -- 1.55879 1.57089 1.57477 1.60707 1.63010 Alpha virt. eigenvalues -- 1.63598 1.64734 1.65539 1.66415 1.66650 Alpha virt. eigenvalues -- 1.67716 1.69374 1.70665 1.71317 1.71865 Alpha virt. eigenvalues -- 1.75638 1.76716 1.77582 1.79377 1.80916 Alpha virt. eigenvalues -- 1.81783 1.82033 1.85098 1.85972 1.87341 Alpha virt. eigenvalues -- 1.89258 1.90766 1.91230 1.92252 1.96631 Alpha virt. eigenvalues -- 1.97796 1.98369 2.00730 2.05552 2.07712 Alpha virt. eigenvalues -- 2.08693 2.13892 2.14345 2.15933 2.19004 Alpha virt. eigenvalues -- 2.20514 2.21155 2.22333 2.23116 2.27680 Alpha virt. eigenvalues -- 2.30049 2.31253 2.32846 2.34954 2.35498 Alpha virt. eigenvalues -- 2.36331 2.41348 2.43048 2.50107 2.52434 Alpha virt. eigenvalues -- 2.55495 2.56109 2.59776 2.61638 2.62682 Alpha virt. eigenvalues -- 2.63365 2.64422 2.66251 2.69013 2.69766 Alpha virt. eigenvalues -- 2.70904 2.74065 2.74691 2.75376 2.77528 Alpha virt. eigenvalues -- 2.78766 2.81325 2.83423 2.87215 2.90263 Alpha virt. eigenvalues -- 2.97273 3.02477 3.04268 3.04920 3.06556 Alpha virt. eigenvalues -- 3.08753 3.11194 3.13945 3.14814 3.16856 Alpha virt. eigenvalues -- 3.18629 3.20788 3.21724 3.24565 3.25407 Alpha virt. eigenvalues -- 3.28235 3.29397 3.33954 3.37174 3.37825 Alpha virt. eigenvalues -- 3.38183 3.41567 3.43122 3.44028 3.45301 Alpha virt. eigenvalues -- 3.47439 3.48606 3.49238 3.52791 3.55653 Alpha virt. eigenvalues -- 3.56558 3.56709 3.57407 3.58455 3.61232 Alpha virt. eigenvalues -- 3.61336 3.63681 3.64101 3.70501 3.72529 Alpha virt. eigenvalues -- 3.73101 3.77615 3.78624 3.79490 3.79999 Alpha virt. eigenvalues -- 3.87599 3.87759 3.88553 3.90625 3.93897 Alpha virt. eigenvalues -- 3.94637 3.96077 3.98182 4.01805 4.06469 Alpha virt. eigenvalues -- 4.13200 4.19728 4.20972 4.25940 4.27518 Alpha virt. eigenvalues -- 4.38382 4.51396 4.54094 4.55613 4.64762 Alpha virt. eigenvalues -- 4.69274 4.76511 4.77397 4.82381 4.83088 Alpha virt. eigenvalues -- 4.85862 4.87398 5.02556 5.07101 5.07714 Alpha virt. eigenvalues -- 5.08835 5.11597 5.14130 5.15013 5.15949 Alpha virt. eigenvalues -- 5.17799 5.20789 5.25631 5.28104 5.28904 Alpha virt. eigenvalues -- 5.43028 5.47849 5.48360 5.52276 5.55082 Alpha virt. eigenvalues -- 5.57533 5.86712 6.06245 6.08587 6.21415 Alpha virt. eigenvalues -- 6.40268 6.40988 6.73499 6.74456 6.78150 Alpha virt. eigenvalues -- 6.79482 6.79963 6.81379 6.82320 6.84940 Alpha virt. eigenvalues -- 6.87125 6.91060 6.91718 6.93509 6.95809 Alpha virt. eigenvalues -- 6.96791 6.99636 7.02457 7.02866 7.04065 Alpha virt. eigenvalues -- 7.05152 7.12746 7.14130 7.15146 7.21808 Alpha virt. eigenvalues -- 7.22781 7.24154 7.25076 7.27029 7.27110 Alpha virt. eigenvalues -- 7.43012 7.49401 23.67897 24.04064 24.05884 Alpha virt. eigenvalues -- 24.08772 24.14720 24.16993 24.20208 24.40340 Alpha virt. eigenvalues -- 35.64879 35.65528 50.03859 50.03947 50.11908 Alpha virt. eigenvalues -- 50.13164 50.14747 50.18122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147188 0.130020 0.052096 -0.138749 -0.088934 -0.014942 2 O 0.130020 8.084227 0.116245 -0.085909 0.036289 0.066210 3 C 0.052096 0.116245 12.944280 -2.607703 -1.354522 -1.368380 4 C -0.138749 -0.085909 -2.607703 26.766544 -2.511844 -6.023080 5 C -0.088934 0.036289 -1.354522 -2.511844 12.272094 -2.143024 6 C -0.014942 0.066210 -1.368380 -6.023080 -2.143024 12.523705 7 C 0.006321 0.006019 0.598784 0.721462 -1.313461 -0.190662 8 C -0.034193 0.024829 -1.390209 -7.052376 1.716021 0.975249 9 C -0.075249 0.007413 -1.405056 -5.095892 0.021507 2.370569 10 N 0.025304 -0.004470 -0.123380 0.672465 -0.226313 -0.034481 11 O -0.018105 0.004453 0.257770 -0.653867 0.171490 -0.004334 12 O 0.001017 -0.000181 0.031884 0.132778 -0.033806 -0.004569 13 H 0.000053 0.000030 0.005578 0.022679 0.004451 -0.015435 14 H 0.000001 0.000003 0.001782 0.010285 0.005361 -0.029600 15 H 0.000094 0.000017 0.011108 0.042347 -0.016558 0.373400 16 N 0.014927 -0.007849 -0.192733 0.657631 -0.484490 -0.003926 17 O -0.005498 -0.004965 0.295990 -0.500261 -0.056710 0.224557 18 O -0.001340 -0.003198 0.045527 0.093212 -0.045166 -0.151321 19 O -0.023580 -0.092784 0.469984 0.133215 -0.062704 0.020577 20 H 0.407895 -0.050632 -0.006673 0.007756 0.004879 0.000203 21 H 0.421389 -0.036390 0.007967 0.009729 -0.008104 -0.001546 22 H 0.425753 -0.034465 -0.020557 -0.008823 0.007044 0.001213 7 8 9 10 11 12 1 C 0.006321 -0.034193 -0.075249 0.025304 -0.018105 0.001017 2 O 0.006019 0.024829 0.007413 -0.004470 0.004453 -0.000181 3 C 0.598784 -1.390209 -1.405056 -0.123380 0.257770 0.031884 4 C 0.721462 -7.052376 -5.095892 0.672465 -0.653867 0.132778 5 C -1.313461 1.716021 0.021507 -0.226313 0.171490 -0.033806 6 C -0.190662 0.975249 2.370569 -0.034481 -0.004334 -0.004569 7 C 7.409767 -0.378121 -1.320207 0.006056 -0.013913 0.122736 8 C -0.378121 13.924519 -1.400275 -0.125535 0.284361 -0.211431 9 C -1.320207 -1.400275 13.515118 -0.546449 0.095516 -0.035172 10 N 0.006056 -0.125535 -0.546449 6.814786 0.158697 0.280620 11 O -0.013913 0.284361 0.095516 0.158697 7.920371 -0.040133 12 O 0.122736 -0.211431 -0.035172 0.280620 -0.040133 7.867503 13 H -0.010701 0.414114 -0.068041 -0.004184 -0.000883 0.006994 14 H 0.378170 -0.033158 0.018088 -0.000552 0.000076 0.000116 15 H -0.024939 -0.027365 -0.003407 0.000191 -0.000032 0.000006 16 N 0.002000 -0.057938 -0.245092 0.014836 -0.007577 0.000148 17 O -0.002149 -0.022030 0.162741 -0.004320 0.002086 -0.000065 18 O 0.115177 -0.008753 -0.045517 0.000029 -0.000140 0.000009 19 O 0.002886 -0.020035 -0.075606 0.022738 -0.022269 -0.000303 20 H -0.000147 0.001490 0.007114 -0.001071 0.000505 -0.000005 21 H 0.000116 -0.001367 -0.009382 0.000569 -0.000234 0.000001 22 H -0.000048 0.001711 0.010526 -0.000302 0.001105 0.000034 13 14 15 16 17 18 1 C 0.000053 0.000001 0.000094 0.014927 -0.005498 -0.001340 2 O 0.000030 0.000003 0.000017 -0.007849 -0.004965 -0.003198 3 C 0.005578 0.001782 0.011108 -0.192733 0.295990 0.045527 4 C 0.022679 0.010285 0.042347 0.657631 -0.500261 0.093212 5 C 0.004451 0.005361 -0.016558 -0.484490 -0.056710 -0.045166 6 C -0.015435 -0.029600 0.373400 -0.003926 0.224557 -0.151321 7 C -0.010701 0.378170 -0.024939 0.002000 -0.002149 0.115177 8 C 0.414114 -0.033158 -0.027365 -0.057938 -0.022030 -0.008753 9 C -0.068041 0.018088 -0.003407 -0.245092 0.162741 -0.045517 10 N -0.004184 -0.000552 0.000191 0.014836 -0.004320 0.000029 11 O -0.000883 0.000076 -0.000032 -0.007577 0.002086 -0.000140 12 O 0.006994 0.000116 0.000006 0.000148 -0.000065 0.000009 13 H 0.468574 -0.003516 -0.000114 0.000071 -0.000011 0.000007 14 H -0.003516 0.509336 -0.003716 -0.000371 0.000057 0.000113 15 H -0.000114 -0.003716 0.469097 -0.008353 -0.000712 0.007389 16 N 0.000071 -0.000371 -0.008353 6.743728 0.191534 0.288301 17 O -0.000011 0.000057 -0.000712 0.191534 7.918137 -0.046335 18 O 0.000007 0.000113 0.007389 0.288301 -0.046335 7.867670 19 O -0.000019 0.000002 0.000018 -0.018148 0.005012 -0.000661 20 H 0.000000 0.000000 0.000000 -0.000584 0.000244 -0.000031 21 H 0.000000 0.000000 0.000000 0.003139 -0.000167 0.000099 22 H 0.000000 0.000000 0.000000 -0.000611 -0.000043 -0.000003 19 20 21 22 1 C -0.023580 0.407895 0.421389 0.425753 2 O -0.092784 -0.050632 -0.036390 -0.034465 3 C 0.469984 -0.006673 0.007967 -0.020557 4 C 0.133215 0.007756 0.009729 -0.008823 5 C -0.062704 0.004879 -0.008104 0.007044 6 C 0.020577 0.000203 -0.001546 0.001213 7 C 0.002886 -0.000147 0.000116 -0.000048 8 C -0.020035 0.001490 -0.001367 0.001711 9 C -0.075606 0.007114 -0.009382 0.010526 10 N 0.022738 -0.001071 0.000569 -0.000302 11 O -0.022269 0.000505 -0.000234 0.001105 12 O -0.000303 -0.000005 0.000001 0.000034 13 H -0.000019 0.000000 0.000000 0.000000 14 H 0.000002 0.000000 0.000000 0.000000 15 H 0.000018 0.000000 0.000000 0.000000 16 N -0.018148 -0.000584 0.003139 -0.000611 17 O 0.005012 0.000244 -0.000167 -0.000043 18 O -0.000661 -0.000031 0.000099 -0.000003 19 O 7.979804 0.004357 -0.007850 -0.006508 20 H 0.004357 0.506122 -0.022191 -0.021984 21 H -0.007850 -0.022191 0.493082 -0.030655 22 H -0.006508 -0.021984 -0.030655 0.493741 Mulliken charges: 1 1 C -0.231468 2 O -0.154913 3 C -0.369783 4 C 1.408400 5 C 0.106501 6 C -0.570382 7 C -0.115146 8 C -0.579508 9 C 0.116753 10 N 0.074764 11 O -0.134942 12 O -0.118179 13 H 0.180352 14 H 0.147524 15 H 0.181529 16 N 0.111358 17 O -0.157090 18 O -0.115070 19 O -0.308125 20 H 0.162755 21 H 0.181797 22 H 0.182874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295958 2 O -0.154913 3 C -0.369783 4 C 1.408400 5 C 0.106501 6 C -0.388852 7 C 0.032377 8 C -0.399156 9 C 0.116753 10 N 0.074764 11 O -0.134942 12 O -0.118179 16 N 0.111358 17 O -0.157090 18 O -0.115070 19 O -0.308125 Electronic spatial extent (au): = 3123.9738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0522 Y= -3.4929 Z= -1.9968 Tot= 4.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.5351 YY= -71.7135 ZZ= -93.9820 XY= -8.6079 XZ= -0.9087 YZ= -3.9676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4582 YY= 19.3634 ZZ= -2.9051 XY= -8.6079 XZ= -0.9087 YZ= -3.9676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4451 YYY= 5.1893 ZZZ= -3.4400 XYY= -7.3635 XXY= 1.3946 XXZ= -4.0869 XZZ= -2.3147 YZZ= 4.4077 YYZ= -15.3205 XYZ= 8.5452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2233.6141 YYYY= -1455.4725 ZZZZ= -229.2171 XXXY= -54.3898 XXXZ= -21.3241 YYYX= -51.6618 YYYZ= -24.8905 ZZZX= 1.1840 ZZZY= -16.7507 XXYY= -591.5152 XXZZ= -352.4391 YYZZ= -345.4946 XXYZ= -1.1796 YYXZ= 3.4447 ZZXY= 3.0132 N-N= 1.142373598272D+03 E-N=-4.320181245484D+03 KE= 8.662828237465D+02 B after Tr= 0.029927 -0.165493 0.010523 Rot= 0.999964 0.008102 0.001023 -0.002413 Ang= 0.98 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 N,9,B9,4,A8,5,D7,0 O,10,B10,9,A9,4,D8,0 O,10,B11,9,A10,4,D9,0 H,8,B12,9,A11,4,D10,0 H,7,B13,6,A12,5,D11,0 H,6,B14,7,A13,8,D12,0 N,5,B15,6,A14,7,D13,0 O,16,B16,5,A15,6,D14,0 O,16,B17,5,A16,6,D15,0 O,3,B18,4,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.43315467 B2=1.32311541 B3=1.5139568 B4=1.38901352 B5=1.38469731 B6=1.38442772 B7=1.38531997 B8=1.38886213 B9=1.47818466 B10=1.20978185 B11=1.2104428 B12=1.08116306 B13=1.08125384 B14=1.08083746 B15=1.47921381 B16=1.20972134 B17=1.21094263 B18=1.19331009 B19=1.08512445 B20=1.08917824 B21=1.08880091 A1=114.32223109 A2=111.06350581 A3=122.88621589 A4=122.97394206 A5=119.28630161 A6=119.73033081 A7=115.65789903 A8=119.73738584 A9=117.2630865 A10=116.9488571 A11=118.93145873 A12=120.13327592 A13=121.84274465 A14=116.9890933 A15=117.50934795 A16=116.9530884 A17=122.19724985 A18=105.65578616 A19=109.53991899 A20=109.731093 D1=177.8877851 D2=-76.16530334 D3=-176.80293545 D4=1.36875105 D5=-0.90682413 D6=-0.31494268 D7=177.0423961 D8=-25.24587494 D9=156.26460936 D10=-178.91303995 D11=179.21901679 D12=179.75591893 D13=-177.73669038 D14=159.34496343 D15=-19.8687781 D16=104.07722854 D17=179.86027625 D18=-60.53468229 D19=60.11437981 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\1 8-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. o ,o-dinitromethyl benzoate\\0,1\C,0.0313461893,-0.1015489731,-0.0060030 367\O,0.0057693944,-0.1017259223,1.4269233803\C,1.1796947599,0.1266545 462,1.9929410256\C,1.0587704183,0.1613644067,3.5016615859\C,0.52790070 54,1.244104526,4.1910161639\C,0.4752222769,1.3049747108,5.5733715583\C ,0.9956126159,0.2599995133,6.317589834\C,1.5429294755,-0.8370197541,5. 6725282853\C,1.5484526139,-0.8719309863,4.2899825821\N,2.0737279142,-2 .0966063727,3.6502279817\O,1.6546629178,-2.3698242871,2.548725084\O,2. 8654984294,-2.7527170247,4.2888123726\H,1.9580958784,-1.6727697788,6.2 184882745\H,0.9730915025,0.2990409474,7.3979038797\H,0.0367366536,2.17 51595621,6.0410448299\N,0.004090815,2.4105180971,3.4472580924\O,0.3738 842716,2.5566786057,2.3047539853\O,-0.7498743694,3.147665559,4.0426841 273\O,2.2223689536,0.285732533,1.4348069199\H,-0.9887174352,-0.3019914 981,-0.3171108482\H,0.3642231895,0.8716585262,-0.3642896528\H,0.707581 6975,-0.8772370017,-0.3616728706\\Version=EM64L-G09RevD.01\State=1-A\H F=-869.0476862\RMSD=3.404e-09\RMSF=9.360e-06\Dipole=-0.7082577,-0.0486 899,1.4149238\Quadrupole=-4.8872296,-10.2969849,15.1842145,5.6068569,4 .1087775,1.5428395\PG=C01 [X(C8H6N2O6)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 12 hours 25 minutes 14.3 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 09:39:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" ------------------------------ 11. o,o-dinitromethyl benzoate ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0387006574,-0.1601569329,-0.0061643395 O,0,0.0131238626,-0.1603338821,1.4267620776 C,0,1.187049228,0.0680465864,1.9927797228 C,0,1.0661248864,0.1027564469,3.5015002832 C,0,0.5352551735,1.1854965662,4.1908548611 C,0,0.482576745,1.2463667509,5.5732102556 C,0,1.0029670841,0.2013915535,6.3174285312 C,0,1.5502839436,-0.8956277139,5.6723669826 C,0,1.555807082,-0.9305389462,4.2898212794 N,0,2.0810823823,-2.1552143325,3.650066679 O,0,1.6620173859,-2.4284322469,2.5485637813 O,0,2.8728528975,-2.8113249845,4.2886510699 H,0,1.9654503465,-1.7313777386,6.2183269718 H,0,0.9804459706,0.2404329876,7.3977425769 H,0,0.0440911218,2.1165516023,6.0408835272 N,0,0.0114452831,2.3519101373,3.4470967896 O,0,0.3812387398,2.4980706458,2.3045926826 O,0,-0.7425199012,3.0890575992,4.0425228246 O,0,2.2297234218,0.2271245732,1.4346456172 H,0,-0.9813629671,-0.3605994579,-0.317272151 H,0,0.3715776577,0.8130505664,-0.3644509555 H,0,0.7149361656,-0.9358449616,-0.3618341733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3231 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.514 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1933 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.389 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3889 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3847 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.4792 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3844 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3853 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.383 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4782 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.2098 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2104 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2097 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.2109 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.6558 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.5399 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.7311 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.9797 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 111.0137 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.834 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3222 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.0635 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 126.7387 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 122.1972 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.8862 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.3605 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 115.6579 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.9739 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 120.0309 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 116.9891 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.2863 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 118.8677 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 121.8427 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.7303 calculate D2E/DX2 analytically ! ! A21 A(6,7,14) 120.1333 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 120.1363 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.1473 calculate D2E/DX2 analytically ! ! A24 A(7,8,13) 121.9185 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 118.9315 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 123.1771 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.7374 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 117.0642 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 117.2631 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 116.9489 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 125.7686 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 117.5093 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 116.9531 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 125.5323 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.8603 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -60.5347 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 60.1144 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 177.8878 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) -2.3683 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -76.1653 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 107.5423 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 104.0772 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -72.2152 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -176.8029 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) 2.2763 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.3149 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 178.7643 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 175.3191 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) -6.4113 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) -1.2272 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 177.0424 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.3688 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) -179.2741 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) -177.7367 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,15) 1.6204 calculate D2E/DX2 analytically ! ! D22 D(4,5,16,17) -19.7882 calculate D2E/DX2 analytically ! ! D23 D(4,5,16,18) 160.998 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,17) 159.345 calculate D2E/DX2 analytically ! ! D25 D(6,5,16,18) -19.8688 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) -0.9068 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,14) 179.219 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,8) 179.7559 calculate D2E/DX2 analytically ! ! D29 D(15,6,7,14) -0.1182 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.5459 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,13) -179.9404 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,9) 179.3283 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,13) -0.0663 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 1.6741 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -176.6386 calculate D2E/DX2 analytically ! ! D36 D(13,8,9,4) -178.913 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) 2.7742 calculate D2E/DX2 analytically ! ! D38 D(4,9,10,11) -25.2459 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,12) 156.2646 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,11) 153.1278 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,12) -25.3617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038701 -0.160157 -0.006164 2 8 0 0.013124 -0.160334 1.426762 3 6 0 1.187049 0.068047 1.992780 4 6 0 1.066125 0.102756 3.501500 5 6 0 0.535255 1.185497 4.190855 6 6 0 0.482577 1.246367 5.573210 7 6 0 1.002967 0.201392 6.317429 8 6 0 1.550284 -0.895628 5.672367 9 6 0 1.555807 -0.930539 4.289821 10 7 0 2.081082 -2.155214 3.650067 11 8 0 1.662017 -2.428432 2.548564 12 8 0 2.872853 -2.811325 4.288651 13 1 0 1.965450 -1.731378 6.218327 14 1 0 0.980446 0.240433 7.397743 15 1 0 0.044091 2.116552 6.040884 16 7 0 0.011445 2.351910 3.447097 17 8 0 0.381239 2.498071 2.304593 18 8 0 -0.742520 3.089058 4.042523 19 8 0 2.229723 0.227125 1.434646 20 1 0 -0.981363 -0.360599 -0.317272 21 1 0 0.371578 0.813051 -0.364451 22 1 0 0.714936 -0.935845 -0.361834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433155 0.000000 3 C 2.316583 1.323115 0.000000 4 C 3.664483 2.341488 1.513957 0.000000 5 C 4.435349 3.118347 2.550503 1.389014 0.000000 6 C 5.771027 4.403660 3.834606 2.437284 1.384697 7 C 6.406899 5.002924 4.330618 2.818363 2.389463 8 C 5.922121 4.574787 3.820991 2.438000 2.748862 9 C 4.620670 3.342184 2.531710 1.388862 2.351367 10 N 4.638923 3.633054 2.913552 2.480049 3.720535 11 O 3.782442 3.020192 2.601326 2.769493 4.126402 12 O 5.788484 4.836963 4.050153 3.517917 4.631254 13 H 6.702641 5.407296 4.658228 3.399115 3.829394 14 H 7.474302 6.062090 5.411656 3.899615 3.372754 15 H 6.461441 5.145414 4.678661 3.398292 2.128547 16 N 4.270391 3.223837 2.951799 2.484754 1.479214 17 O 3.538800 2.823687 2.579065 2.763908 2.303162 18 O 5.249721 4.239310 4.129309 3.532973 2.297446 19 O 2.650755 2.250222 1.193310 2.375146 3.374372 20 H 1.085124 2.017614 3.197200 4.357743 5.001375 21 H 1.089178 2.069882 2.603183 3.991553 4.573436 22 H 1.088801 2.071964 2.602863 4.015891 5.025868 6 7 8 9 10 6 C 0.000000 7 C 1.384428 0.000000 8 C 2.395406 1.385320 0.000000 9 C 2.745511 2.387067 1.382997 0.000000 10 N 4.221902 3.718971 2.440902 1.478185 0.000000 11 O 4.903439 4.642700 3.481396 2.299335 1.209782 12 O 4.881432 4.085202 2.708091 2.296076 1.210443 13 H 3.388518 2.161433 1.081163 2.127977 2.605565 14 H 2.142124 1.081254 2.142958 3.370666 4.582096 15 H 1.080837 2.159574 3.387867 3.825737 5.302200 16 N 2.442243 3.721109 4.226861 3.724206 4.963745 17 O 3.501556 4.665204 4.921967 4.132325 5.133501 18 O 2.690609 4.069464 4.877608 4.636876 5.969015 19 O 4.606419 5.034597 4.436270 3.153788 3.256643 20 H 6.278793 6.947852 6.524666 5.290309 5.323438 21 H 5.954486 6.739458 6.383737 5.109281 5.277249 22 H 6.327779 6.781506 6.091880 4.727049 4.410053 11 12 13 14 15 11 O 0.000000 12 O 2.154213 0.000000 13 H 3.747682 2.390254 0.000000 14 H 5.576909 4.749830 2.499858 0.000000 15 H 5.955742 5.946106 4.304610 2.497528 0.000000 16 N 5.136480 5.962790 5.307645 4.583110 2.604648 17 O 5.096111 6.191471 5.976226 5.603227 3.770821 18 O 6.201323 6.924306 5.941702 4.726603 2.357535 19 O 2.935147 4.217954 5.175826 6.092569 5.437311 20 H 4.413208 6.486568 7.299096 7.983194 6.900288 21 H 4.545118 6.406546 7.235158 7.807065 6.544820 22 H 3.405172 5.459033 6.745011 7.852717 7.124742 16 17 18 19 20 16 N 0.000000 17 O 1.209721 0.000000 18 O 1.210943 2.152324 0.000000 19 O 3.672252 3.054652 4.881180 0.000000 20 H 4.744876 4.111308 5.564620 3.704823 0.000000 21 H 4.126219 3.156451 5.083585 2.651936 1.791683 22 H 5.080570 4.360386 6.141855 2.621911 1.791738 21 22 21 H 0.000000 22 H 1.782284 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.914538 3.287661 -0.635860 2 8 0 -0.624183 1.893002 -0.792553 3 6 0 -0.173208 1.303818 0.302946 4 6 0 0.059824 -0.173771 0.069509 5 6 0 -0.973513 -1.100055 0.009737 6 6 0 -0.758975 -2.459872 -0.139450 7 6 0 0.538765 -2.937422 -0.206201 8 6 0 1.601234 -2.050757 -0.142197 9 6 0 1.342864 -0.697294 -0.023600 10 7 0 2.507200 0.213306 -0.036148 11 8 0 2.323032 1.342986 -0.427910 12 8 0 3.567971 -0.247633 0.320883 13 1 0 2.628304 -2.384778 -0.191904 14 1 0 0.722238 -3.997936 -0.309920 15 1 0 -1.612979 -3.120427 -0.189983 16 7 0 -2.378006 -0.650929 0.127037 17 8 0 -2.578440 0.431685 0.628235 18 8 0 -3.232128 -1.409000 -0.275686 19 8 0 0.041903 1.822915 1.355683 20 1 0 -1.266619 3.624217 -1.605532 21 1 0 -1.683673 3.416450 0.124505 22 1 0 -0.011589 3.820352 -0.341904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108368 0.5622951 0.3399859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3735982721 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.21D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.16D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124408/Gau-12318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.047686179 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 466 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 466 NOA= 58 NOB= 58 NVA= 408 NVB= 408 **** Warning!!: The largest alpha MO coefficient is 0.23357017D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.43D-14 1.45D-09 XBig12= 1.06D+02 4.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.43D-14 1.45D-09 XBig12= 3.84D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 3.43D-14 1.45D-09 XBig12= 1.03D+00 1.16D-01. 66 vectors produced by pass 3 Test12= 3.43D-14 1.45D-09 XBig12= 1.83D-02 1.59D-02. 66 vectors produced by pass 4 Test12= 3.43D-14 1.45D-09 XBig12= 2.29D-04 1.26D-03. 66 vectors produced by pass 5 Test12= 3.43D-14 1.45D-09 XBig12= 1.91D-06 1.00D-04. 63 vectors produced by pass 6 Test12= 3.43D-14 1.45D-09 XBig12= 1.07D-08 8.23D-06. 36 vectors produced by pass 7 Test12= 3.43D-14 1.45D-09 XBig12= 5.24D-11 5.41D-07. 10 vectors produced by pass 8 Test12= 3.43D-14 1.45D-09 XBig12= 9.30D-13 9.09D-08. 10 vectors produced by pass 9 Test12= 3.43D-14 1.45D-09 XBig12= 1.16D-13 3.25D-08. 9 vectors produced by pass 10 Test12= 3.43D-14 1.45D-09 XBig12= 9.61D-15 8.31D-09. 9 vectors produced by pass 11 Test12= 3.43D-14 1.45D-09 XBig12= 1.34D-15 3.40D-09. 9 vectors produced by pass 12 Test12= 3.43D-14 1.45D-09 XBig12= 1.08D-15 3.27D-09. 9 vectors produced by pass 13 Test12= 3.43D-14 1.45D-09 XBig12= 3.85D-15 5.16D-09. 9 vectors produced by pass 14 Test12= 3.43D-14 1.45D-09 XBig12= 7.88D-15 7.74D-09. 9 vectors produced by pass 15 Test12= 3.43D-14 1.45D-09 XBig12= 2.86D-15 5.04D-09. 8 vectors produced by pass 16 Test12= 3.43D-14 1.45D-09 XBig12= 3.83D-15 5.25D-09. 8 vectors produced by pass 17 Test12= 3.43D-14 1.45D-09 XBig12= 3.29D-15 5.45D-09. 8 vectors produced by pass 18 Test12= 3.43D-14 1.45D-09 XBig12= 5.21D-15 5.63D-09. 8 vectors produced by pass 19 Test12= 3.43D-14 1.45D-09 XBig12= 4.64D-15 4.82D-09. 3 vectors produced by pass 20 Test12= 3.43D-14 1.45D-09 XBig12= 1.21D-15 3.35D-09. 3 vectors produced by pass 21 Test12= 3.43D-14 1.45D-09 XBig12= 6.55D-15 5.58D-09. 3 vectors produced by pass 22 Test12= 3.43D-14 1.45D-09 XBig12= 1.56D-15 2.88D-09. 3 vectors produced by pass 23 Test12= 3.43D-14 1.45D-09 XBig12= 1.08D-14 7.54D-09. 3 vectors produced by pass 24 Test12= 3.43D-14 1.45D-09 XBig12= 3.60D-15 4.72D-09. 3 vectors produced by pass 25 Test12= 3.43D-14 1.45D-09 XBig12= 4.96D-15 5.95D-09. 3 vectors produced by pass 26 Test12= 3.43D-14 1.45D-09 XBig12= 2.33D-15 4.00D-09. 3 vectors produced by pass 27 Test12= 3.43D-14 1.45D-09 XBig12= 1.67D-15 3.51D-09. 3 vectors produced by pass 28 Test12= 3.43D-14 1.45D-09 XBig12= 4.75D-15 5.77D-09. 3 vectors produced by pass 29 Test12= 3.43D-14 1.45D-09 XBig12= 6.10D-15 6.29D-09. 1 vectors produced by pass 30 Test12= 3.43D-14 1.45D-09 XBig12= 5.38D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 632 with 69 vectors. Isotropic polarizability for W= 0.000000 128.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69032 -19.68985 -19.68884 -19.68868 -19.68743 Alpha occ. eigenvalues -- -19.63413 -15.03027 -15.02849 -10.70575 -10.65133 Alpha occ. eigenvalues -- -10.65047 -10.63182 -10.61041 -10.61000 -10.60375 Alpha occ. eigenvalues -- -10.59979 -1.40383 -1.40221 -1.26376 -1.21742 Alpha occ. eigenvalues -- -1.21617 -1.17020 -1.05375 -0.96778 -0.93986 Alpha occ. eigenvalues -- -0.86994 -0.83196 -0.82915 -0.75439 -0.71673 Alpha occ. eigenvalues -- -0.70437 -0.67197 -0.66452 -0.65415 -0.64636 Alpha occ. eigenvalues -- -0.64182 -0.63707 -0.62778 -0.60146 -0.59509 Alpha occ. eigenvalues -- -0.58326 -0.56829 -0.52348 -0.50963 -0.50433 Alpha occ. eigenvalues -- -0.49244 -0.48154 -0.45085 -0.42614 -0.41816 Alpha occ. eigenvalues -- -0.41318 -0.41156 -0.40935 -0.40457 -0.39031 Alpha occ. eigenvalues -- -0.38987 -0.37486 -0.36464 Alpha virt. eigenvalues -- -0.08509 -0.07354 -0.01764 -0.00466 0.01218 Alpha virt. eigenvalues -- 0.01580 0.01892 0.02606 0.03653 0.03920 Alpha virt. eigenvalues -- 0.04492 0.04861 0.05453 0.06176 0.06793 Alpha virt. eigenvalues -- 0.07966 0.08155 0.09571 0.10294 0.10631 Alpha virt. eigenvalues -- 0.11181 0.11676 0.12033 0.12581 0.12852 Alpha virt. eigenvalues -- 0.13668 0.14541 0.14743 0.15772 0.16117 Alpha virt. eigenvalues -- 0.17002 0.17067 0.17478 0.18128 0.18614 Alpha virt. eigenvalues -- 0.19037 0.19505 0.19760 0.20289 0.20516 Alpha virt. eigenvalues -- 0.20669 0.20774 0.21968 0.22276 0.22723 Alpha virt. eigenvalues -- 0.23087 0.24007 0.24369 0.24797 0.25421 Alpha virt. eigenvalues -- 0.26527 0.26742 0.26981 0.28091 0.28353 Alpha virt. eigenvalues -- 0.28906 0.29748 0.30313 0.30685 0.31736 Alpha virt. eigenvalues -- 0.32038 0.32405 0.32876 0.33894 0.34144 Alpha virt. eigenvalues -- 0.34806 0.35096 0.35923 0.35969 0.36522 Alpha virt. eigenvalues -- 0.37149 0.38385 0.38694 0.38784 0.39414 Alpha virt. eigenvalues -- 0.41000 0.41644 0.42622 0.43111 0.43912 Alpha virt. eigenvalues -- 0.44908 0.45166 0.46048 0.47226 0.47827 Alpha virt. eigenvalues -- 0.48679 0.50389 0.51431 0.51828 0.52747 Alpha virt. eigenvalues -- 0.53412 0.54624 0.54924 0.55935 0.56134 Alpha virt. eigenvalues -- 0.56543 0.57232 0.57897 0.59530 0.61389 Alpha virt. eigenvalues -- 0.62020 0.62422 0.62685 0.63965 0.64301 Alpha virt. eigenvalues -- 0.65106 0.65668 0.67217 0.68106 0.69015 Alpha virt. eigenvalues -- 0.69910 0.70433 0.71988 0.72509 0.73155 Alpha virt. eigenvalues -- 0.73986 0.75098 0.76757 0.77711 0.78773 Alpha virt. eigenvalues -- 0.79663 0.80147 0.81763 0.82726 0.83139 Alpha virt. eigenvalues -- 0.83755 0.84644 0.84709 0.85792 0.88074 Alpha virt. eigenvalues -- 0.89609 0.90064 0.91596 0.93439 0.94033 Alpha virt. eigenvalues -- 0.95351 0.97022 0.97808 0.98613 0.99202 Alpha virt. eigenvalues -- 1.01039 1.01946 1.03517 1.05617 1.07878 Alpha virt. eigenvalues -- 1.08640 1.09941 1.10414 1.11631 1.12193 Alpha virt. eigenvalues -- 1.13101 1.14113 1.14296 1.15104 1.16422 Alpha virt. eigenvalues -- 1.17245 1.18823 1.19196 1.19614 1.20227 Alpha virt. eigenvalues -- 1.21375 1.21615 1.22634 1.23700 1.24947 Alpha virt. eigenvalues -- 1.25311 1.26373 1.26627 1.27926 1.29387 Alpha virt. eigenvalues -- 1.29819 1.30912 1.31369 1.32652 1.33198 Alpha virt. eigenvalues -- 1.34082 1.35301 1.36706 1.37011 1.38742 Alpha virt. eigenvalues -- 1.39616 1.41033 1.41607 1.42312 1.46442 Alpha virt. eigenvalues -- 1.47835 1.49680 1.50098 1.52287 1.54948 Alpha virt. eigenvalues -- 1.55879 1.57089 1.57477 1.60707 1.63010 Alpha virt. eigenvalues -- 1.63598 1.64734 1.65539 1.66415 1.66650 Alpha virt. eigenvalues -- 1.67716 1.69374 1.70665 1.71317 1.71865 Alpha virt. eigenvalues -- 1.75638 1.76716 1.77582 1.79377 1.80916 Alpha virt. eigenvalues -- 1.81783 1.82033 1.85098 1.85972 1.87341 Alpha virt. eigenvalues -- 1.89258 1.90766 1.91230 1.92252 1.96631 Alpha virt. eigenvalues -- 1.97796 1.98369 2.00730 2.05552 2.07712 Alpha virt. eigenvalues -- 2.08693 2.13892 2.14345 2.15933 2.19004 Alpha virt. eigenvalues -- 2.20514 2.21155 2.22333 2.23116 2.27680 Alpha virt. eigenvalues -- 2.30049 2.31253 2.32846 2.34954 2.35498 Alpha virt. eigenvalues -- 2.36331 2.41348 2.43048 2.50107 2.52434 Alpha virt. eigenvalues -- 2.55495 2.56109 2.59776 2.61638 2.62682 Alpha virt. eigenvalues -- 2.63365 2.64422 2.66251 2.69013 2.69766 Alpha virt. eigenvalues -- 2.70904 2.74065 2.74691 2.75376 2.77528 Alpha virt. eigenvalues -- 2.78766 2.81325 2.83423 2.87215 2.90263 Alpha virt. eigenvalues -- 2.97273 3.02477 3.04268 3.04920 3.06556 Alpha virt. eigenvalues -- 3.08753 3.11194 3.13945 3.14814 3.16856 Alpha virt. eigenvalues -- 3.18629 3.20788 3.21724 3.24565 3.25407 Alpha virt. eigenvalues -- 3.28235 3.29397 3.33954 3.37174 3.37825 Alpha virt. eigenvalues -- 3.38183 3.41567 3.43122 3.44028 3.45301 Alpha virt. eigenvalues -- 3.47439 3.48606 3.49238 3.52791 3.55653 Alpha virt. eigenvalues -- 3.56558 3.56709 3.57407 3.58455 3.61232 Alpha virt. eigenvalues -- 3.61336 3.63681 3.64101 3.70501 3.72529 Alpha virt. eigenvalues -- 3.73101 3.77615 3.78624 3.79490 3.79999 Alpha virt. eigenvalues -- 3.87599 3.87759 3.88553 3.90625 3.93897 Alpha virt. eigenvalues -- 3.94637 3.96077 3.98182 4.01805 4.06469 Alpha virt. eigenvalues -- 4.13200 4.19728 4.20972 4.25940 4.27518 Alpha virt. eigenvalues -- 4.38382 4.51396 4.54094 4.55613 4.64762 Alpha virt. eigenvalues -- 4.69274 4.76511 4.77397 4.82381 4.83088 Alpha virt. eigenvalues -- 4.85862 4.87398 5.02556 5.07101 5.07714 Alpha virt. eigenvalues -- 5.08835 5.11597 5.14130 5.15013 5.15949 Alpha virt. eigenvalues -- 5.17799 5.20789 5.25631 5.28104 5.28904 Alpha virt. eigenvalues -- 5.43028 5.47849 5.48360 5.52276 5.55082 Alpha virt. eigenvalues -- 5.57533 5.86712 6.06245 6.08587 6.21415 Alpha virt. eigenvalues -- 6.40268 6.40988 6.73499 6.74456 6.78150 Alpha virt. eigenvalues -- 6.79482 6.79963 6.81379 6.82320 6.84940 Alpha virt. eigenvalues -- 6.87125 6.91060 6.91718 6.93509 6.95809 Alpha virt. eigenvalues -- 6.96791 6.99636 7.02457 7.02866 7.04065 Alpha virt. eigenvalues -- 7.05152 7.12746 7.14130 7.15146 7.21808 Alpha virt. eigenvalues -- 7.22781 7.24154 7.25076 7.27029 7.27110 Alpha virt. eigenvalues -- 7.43012 7.49401 23.67897 24.04064 24.05884 Alpha virt. eigenvalues -- 24.08772 24.14720 24.16993 24.20208 24.40340 Alpha virt. eigenvalues -- 35.64879 35.65528 50.03859 50.03947 50.11908 Alpha virt. eigenvalues -- 50.13164 50.14747 50.18122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147188 0.130020 0.052096 -0.138749 -0.088934 -0.014942 2 O 0.130020 8.084227 0.116245 -0.085909 0.036289 0.066210 3 C 0.052096 0.116245 12.944280 -2.607704 -1.354521 -1.368380 4 C -0.138749 -0.085909 -2.607704 26.766543 -2.511843 -6.023079 5 C -0.088934 0.036289 -1.354521 -2.511843 12.272094 -2.143024 6 C -0.014942 0.066210 -1.368380 -6.023079 -2.143024 12.523704 7 C 0.006321 0.006019 0.598784 0.721462 -1.313461 -0.190662 8 C -0.034193 0.024829 -1.390209 -7.052376 1.716021 0.975248 9 C -0.075249 0.007413 -1.405056 -5.095891 0.021506 2.370569 10 N 0.025304 -0.004470 -0.123380 0.672465 -0.226313 -0.034481 11 O -0.018105 0.004453 0.257770 -0.653867 0.171490 -0.004334 12 O 0.001017 -0.000181 0.031884 0.132778 -0.033806 -0.004569 13 H 0.000053 0.000030 0.005578 0.022679 0.004451 -0.015435 14 H 0.000001 0.000003 0.001782 0.010285 0.005361 -0.029600 15 H 0.000094 0.000017 0.011108 0.042347 -0.016558 0.373400 16 N 0.014927 -0.007849 -0.192733 0.657631 -0.484490 -0.003926 17 O -0.005498 -0.004965 0.295990 -0.500261 -0.056710 0.224557 18 O -0.001340 -0.003198 0.045527 0.093212 -0.045166 -0.151321 19 O -0.023580 -0.092784 0.469984 0.133215 -0.062704 0.020577 20 H 0.407895 -0.050632 -0.006673 0.007756 0.004879 0.000203 21 H 0.421389 -0.036390 0.007967 0.009729 -0.008104 -0.001546 22 H 0.425753 -0.034465 -0.020557 -0.008823 0.007044 0.001213 7 8 9 10 11 12 1 C 0.006321 -0.034193 -0.075249 0.025304 -0.018105 0.001017 2 O 0.006019 0.024829 0.007413 -0.004470 0.004453 -0.000181 3 C 0.598784 -1.390209 -1.405056 -0.123380 0.257770 0.031884 4 C 0.721462 -7.052376 -5.095891 0.672465 -0.653867 0.132778 5 C -1.313461 1.716021 0.021506 -0.226313 0.171490 -0.033806 6 C -0.190662 0.975248 2.370569 -0.034481 -0.004334 -0.004569 7 C 7.409767 -0.378121 -1.320207 0.006056 -0.013913 0.122736 8 C -0.378121 13.924518 -1.400275 -0.125535 0.284361 -0.211431 9 C -1.320207 -1.400275 13.515118 -0.546449 0.095516 -0.035172 10 N 0.006056 -0.125535 -0.546449 6.814786 0.158697 0.280620 11 O -0.013913 0.284361 0.095516 0.158697 7.920371 -0.040133 12 O 0.122736 -0.211431 -0.035172 0.280620 -0.040133 7.867503 13 H -0.010701 0.414114 -0.068041 -0.004184 -0.000883 0.006994 14 H 0.378170 -0.033158 0.018088 -0.000552 0.000076 0.000116 15 H -0.024939 -0.027365 -0.003407 0.000191 -0.000032 0.000006 16 N 0.002000 -0.057938 -0.245092 0.014836 -0.007577 0.000148 17 O -0.002149 -0.022030 0.162741 -0.004320 0.002086 -0.000065 18 O 0.115177 -0.008753 -0.045517 0.000029 -0.000140 0.000009 19 O 0.002886 -0.020035 -0.075606 0.022738 -0.022270 -0.000303 20 H -0.000147 0.001490 0.007114 -0.001071 0.000505 -0.000005 21 H 0.000116 -0.001367 -0.009382 0.000569 -0.000234 0.000001 22 H -0.000048 0.001711 0.010526 -0.000302 0.001105 0.000034 13 14 15 16 17 18 1 C 0.000053 0.000001 0.000094 0.014927 -0.005498 -0.001340 2 O 0.000030 0.000003 0.000017 -0.007849 -0.004965 -0.003198 3 C 0.005578 0.001782 0.011108 -0.192733 0.295990 0.045527 4 C 0.022679 0.010285 0.042347 0.657631 -0.500261 0.093212 5 C 0.004451 0.005361 -0.016558 -0.484490 -0.056710 -0.045166 6 C -0.015435 -0.029600 0.373400 -0.003926 0.224557 -0.151321 7 C -0.010701 0.378170 -0.024939 0.002000 -0.002149 0.115177 8 C 0.414114 -0.033158 -0.027365 -0.057938 -0.022030 -0.008753 9 C -0.068041 0.018088 -0.003407 -0.245092 0.162741 -0.045517 10 N -0.004184 -0.000552 0.000191 0.014836 -0.004320 0.000029 11 O -0.000883 0.000076 -0.000032 -0.007577 0.002086 -0.000140 12 O 0.006994 0.000116 0.000006 0.000148 -0.000065 0.000009 13 H 0.468574 -0.003516 -0.000114 0.000071 -0.000011 0.000007 14 H -0.003516 0.509336 -0.003716 -0.000371 0.000057 0.000113 15 H -0.000114 -0.003716 0.469097 -0.008353 -0.000712 0.007389 16 N 0.000071 -0.000371 -0.008353 6.743728 0.191534 0.288301 17 O -0.000011 0.000057 -0.000712 0.191534 7.918137 -0.046335 18 O 0.000007 0.000113 0.007389 0.288301 -0.046335 7.867670 19 O -0.000019 0.000002 0.000018 -0.018148 0.005012 -0.000661 20 H 0.000000 0.000000 0.000000 -0.000584 0.000244 -0.000031 21 H 0.000000 0.000000 0.000000 0.003139 -0.000167 0.000099 22 H 0.000000 0.000000 0.000000 -0.000611 -0.000043 -0.000003 19 20 21 22 1 C -0.023580 0.407895 0.421389 0.425753 2 O -0.092784 -0.050632 -0.036390 -0.034465 3 C 0.469984 -0.006673 0.007967 -0.020557 4 C 0.133215 0.007756 0.009729 -0.008823 5 C -0.062704 0.004879 -0.008104 0.007044 6 C 0.020577 0.000203 -0.001546 0.001213 7 C 0.002886 -0.000147 0.000116 -0.000048 8 C -0.020035 0.001490 -0.001367 0.001711 9 C -0.075606 0.007114 -0.009382 0.010526 10 N 0.022738 -0.001071 0.000569 -0.000302 11 O -0.022270 0.000505 -0.000234 0.001105 12 O -0.000303 -0.000005 0.000001 0.000034 13 H -0.000019 0.000000 0.000000 0.000000 14 H 0.000002 0.000000 0.000000 0.000000 15 H 0.000018 0.000000 0.000000 0.000000 16 N -0.018148 -0.000584 0.003139 -0.000611 17 O 0.005012 0.000244 -0.000167 -0.000043 18 O -0.000661 -0.000031 0.000099 -0.000003 19 O 7.979804 0.004357 -0.007850 -0.006508 20 H 0.004357 0.506122 -0.022191 -0.021984 21 H -0.007850 -0.022191 0.493082 -0.030655 22 H -0.006508 -0.021984 -0.030655 0.493741 Mulliken charges: 1 1 C -0.231468 2 O -0.154913 3 C -0.369783 4 C 1.408400 5 C 0.106501 6 C -0.570382 7 C -0.115147 8 C -0.579508 9 C 0.116753 10 N 0.074764 11 O -0.134942 12 O -0.118179 13 H 0.180352 14 H 0.147524 15 H 0.181529 16 N 0.111358 17 O -0.157090 18 O -0.115070 19 O -0.308125 20 H 0.162755 21 H 0.181797 22 H 0.182874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295958 2 O -0.154913 3 C -0.369783 4 C 1.408400 5 C 0.106501 6 C -0.388852 7 C 0.032377 8 C -0.399156 9 C 0.116753 10 N 0.074764 11 O -0.134942 12 O -0.118179 16 N 0.111358 17 O -0.157090 18 O -0.115070 19 O -0.308125 APT charges: 1 1 C 0.465572 2 O -0.905256 3 C 1.326057 4 C -0.031625 5 C -0.050246 6 C -0.001665 7 C -0.080982 8 C 0.002874 9 C -0.042907 10 N 1.213305 11 O -0.666155 12 O -0.689189 13 H 0.116536 14 H 0.071578 15 H 0.120860 16 N 1.221041 17 O -0.664789 18 O -0.693233 19 O -0.745059 20 H 0.016289 21 H 0.007798 22 H 0.009195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498855 2 O -0.905256 3 C 1.326057 4 C -0.031625 5 C -0.050246 6 C 0.119195 7 C -0.009403 8 C 0.119410 9 C -0.042907 10 N 1.213305 11 O -0.666155 12 O -0.689189 16 N 1.221041 17 O -0.664789 18 O -0.693233 19 O -0.745059 Electronic spatial extent (au): = 3123.9738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0522 Y= -3.4929 Z= -1.9968 Tot= 4.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.5351 YY= -71.7135 ZZ= -93.9820 XY= -8.6079 XZ= -0.9087 YZ= -3.9676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4582 YY= 19.3634 ZZ= -2.9051 XY= -8.6079 XZ= -0.9087 YZ= -3.9676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4451 YYY= 5.1893 ZZZ= -3.4400 XYY= -7.3635 XXY= 1.3946 XXZ= -4.0869 XZZ= -2.3147 YZZ= 4.4077 YYZ= -15.3205 XYZ= 8.5452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2233.6141 YYYY= -1455.4725 ZZZZ= -229.2171 XXXY= -54.3898 XXXZ= -21.3241 YYYX= -51.6618 YYYZ= -24.8905 ZZZX= 1.1840 ZZZY= -16.7507 XXYY= -591.5152 XXZZ= -352.4391 YYZZ= -345.4946 XXYZ= -1.1796 YYXZ= 3.4447 ZZXY= 3.0132 N-N= 1.142373598272D+03 E-N=-4.320181244905D+03 KE= 8.662828235528D+02 Exact polarizability: 148.905 -2.733 155.554 4.466 3.837 81.575 Approx polarizability: 186.313 -2.816 200.080 9.971 9.927 119.209 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.0224 -1.1647 -0.0001 0.0002 0.0005 8.5766 Low frequencies --- 33.0049 56.2069 67.9487 Diagonal vibrational polarizability: 58.7940595 25.5891475 56.9002866 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 32.9170 56.1791 67.9380 Red. masses -- 8.9559 10.9754 6.1212 Frc consts -- 0.0057 0.0204 0.0166 IR Inten -- 1.6378 2.9870 2.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.10 0.03 0.06 0.01 -0.07 -0.24 -0.13 -0.17 2 8 -0.17 -0.07 0.03 -0.03 -0.01 -0.04 0.01 -0.08 -0.09 3 6 0.04 0.01 -0.01 0.01 0.00 -0.06 0.00 0.02 -0.02 4 6 0.04 0.00 0.02 -0.02 0.00 -0.05 0.04 0.02 0.03 5 6 0.02 0.03 0.00 -0.02 -0.01 -0.07 0.02 0.04 0.00 6 6 -0.01 0.02 -0.01 0.00 0.01 -0.19 -0.01 0.04 -0.09 7 6 -0.02 0.00 0.04 0.00 0.03 -0.28 -0.02 0.02 -0.16 8 6 0.00 -0.02 0.06 0.00 0.03 -0.18 0.00 0.00 -0.10 9 6 0.03 -0.02 0.04 -0.02 0.01 -0.06 0.03 0.00 0.00 10 7 0.03 -0.03 0.00 -0.03 0.02 0.11 0.06 -0.04 0.09 11 8 0.07 -0.09 -0.18 0.08 -0.07 -0.19 0.08 0.04 0.32 12 8 0.00 0.01 0.15 -0.14 0.09 0.54 0.07 -0.15 -0.07 13 1 0.00 -0.05 0.08 0.00 0.04 -0.18 -0.01 -0.02 -0.14 14 1 -0.04 -0.01 0.05 0.01 0.04 -0.40 -0.04 0.03 -0.25 15 1 -0.02 0.04 -0.03 0.01 0.00 -0.21 -0.02 0.06 -0.11 16 7 0.03 0.06 -0.02 -0.01 -0.04 0.11 0.03 0.05 0.07 17 8 0.04 -0.09 0.31 0.04 0.00 0.05 0.06 0.05 0.07 18 8 0.04 0.23 -0.35 -0.06 -0.09 0.33 0.00 0.05 0.12 19 8 0.19 0.07 -0.08 0.12 0.03 -0.09 -0.10 0.10 -0.04 20 1 -0.42 -0.15 0.05 0.03 0.00 -0.07 -0.23 -0.23 -0.21 21 1 -0.26 -0.17 0.08 0.10 0.08 -0.04 -0.32 -0.23 -0.23 22 1 -0.34 0.01 -0.06 0.10 -0.03 -0.13 -0.36 0.05 -0.13 4 5 6 A A A Frequencies -- 77.0259 150.3784 161.0352 Red. masses -- 4.6509 7.5214 6.7695 Frc consts -- 0.0163 0.1002 0.1034 IR Inten -- 2.9389 1.8474 0.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.02 -0.19 0.02 0.19 0.11 -0.02 0.04 0.06 2 8 -0.01 -0.06 -0.03 -0.19 0.15 -0.06 0.17 0.10 -0.13 3 6 -0.04 -0.01 0.02 -0.02 0.05 -0.19 -0.05 -0.04 -0.12 4 6 -0.03 -0.01 0.06 -0.03 0.05 -0.23 0.02 -0.02 -0.19 5 6 -0.02 -0.03 0.03 -0.01 0.01 -0.14 0.02 -0.02 -0.06 6 6 0.00 -0.01 -0.04 0.01 -0.01 0.04 0.01 -0.03 0.08 7 6 0.01 0.01 -0.07 0.01 -0.01 0.14 0.01 -0.04 0.10 8 6 0.00 0.02 -0.05 -0.01 0.02 0.07 0.02 -0.03 -0.02 9 6 -0.02 0.02 0.02 -0.02 0.03 -0.10 0.02 -0.02 -0.15 10 7 -0.04 0.04 0.02 0.03 -0.02 0.04 0.00 0.00 -0.04 11 8 -0.07 0.06 0.08 0.12 0.06 0.24 0.00 0.01 -0.03 12 8 -0.02 0.04 -0.04 -0.01 -0.15 0.00 -0.04 0.03 0.10 13 1 0.00 0.04 -0.08 -0.01 0.02 0.19 0.01 -0.04 0.03 14 1 0.03 0.02 -0.13 0.03 -0.02 0.30 0.01 -0.05 0.22 15 1 0.01 -0.03 -0.06 0.01 -0.02 0.14 0.00 -0.04 0.19 16 7 -0.01 -0.04 0.06 -0.03 -0.08 0.00 0.06 0.04 0.05 17 8 -0.02 -0.13 0.26 -0.05 -0.14 0.11 0.15 -0.01 0.20 18 8 0.00 0.04 -0.12 -0.02 -0.12 0.04 -0.01 0.14 0.01 19 8 -0.05 0.05 -0.01 0.17 -0.01 -0.20 -0.33 -0.19 0.01 20 1 0.33 -0.03 -0.22 -0.14 0.31 0.21 0.25 0.21 0.02 21 1 0.35 0.29 -0.18 0.21 0.23 0.28 -0.27 -0.20 -0.15 22 1 0.42 -0.15 -0.30 0.16 0.04 -0.05 -0.17 0.08 0.46 7 8 9 A A A Frequencies -- 181.4464 189.4636 214.5772 Red. masses -- 9.0013 5.5320 1.2424 Frc consts -- 0.1746 0.1170 0.0337 IR Inten -- 2.5613 0.6099 0.0993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.00 -0.06 0.01 -0.01 0.00 0.00 2 8 0.04 0.09 0.02 -0.01 -0.06 0.00 0.03 0.00 -0.01 3 6 -0.06 0.10 0.07 0.04 -0.05 -0.02 0.03 0.01 -0.01 4 6 0.00 0.09 0.08 0.00 -0.05 -0.02 -0.01 0.00 0.01 5 6 0.01 0.05 0.17 0.00 -0.05 0.16 -0.01 0.00 0.01 6 6 0.02 0.05 0.20 0.00 -0.06 0.30 -0.01 0.00 0.00 7 6 0.00 0.06 -0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 8 6 -0.03 0.08 -0.21 0.00 0.00 -0.30 -0.01 0.00 0.00 9 6 -0.01 0.07 -0.07 -0.01 -0.01 -0.19 -0.01 0.00 0.01 10 7 0.11 -0.07 -0.06 -0.05 0.05 0.00 -0.02 0.01 0.00 11 8 0.32 -0.07 -0.15 -0.06 0.10 0.15 -0.03 0.01 0.02 12 8 0.01 -0.22 0.06 -0.08 0.05 0.10 -0.01 0.01 -0.01 13 1 -0.03 0.10 -0.39 -0.01 0.01 -0.52 -0.01 0.00 -0.01 14 1 0.00 0.06 -0.08 0.00 -0.03 0.03 -0.01 0.00 -0.01 15 1 0.01 0.05 0.32 0.00 -0.09 0.53 -0.01 0.00 0.00 16 7 -0.05 -0.08 0.03 0.01 0.03 0.01 -0.02 -0.01 0.00 17 8 -0.24 -0.10 0.01 0.01 0.08 -0.09 -0.03 -0.02 0.01 18 8 0.10 -0.17 -0.11 0.03 0.07 -0.09 -0.01 -0.02 -0.01 19 8 -0.20 0.13 0.08 0.13 -0.05 -0.03 0.09 0.02 -0.02 20 1 0.16 0.08 -0.10 -0.14 -0.08 0.05 0.52 0.12 -0.15 21 1 -0.16 0.08 -0.18 0.11 -0.05 0.11 -0.41 -0.09 -0.39 22 1 -0.08 0.11 0.13 0.04 -0.05 -0.13 -0.16 -0.06 0.56 10 11 12 A A A Frequencies -- 239.9201 277.6967 307.0207 Red. masses -- 4.5416 9.1432 5.1275 Frc consts -- 0.1540 0.4154 0.2848 IR Inten -- 0.3154 2.8282 6.1146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.01 -0.20 -0.13 0.09 -0.09 0.23 2 8 0.35 0.09 -0.08 0.07 -0.17 0.07 -0.03 -0.09 -0.15 3 6 0.16 0.05 -0.03 0.05 -0.14 0.07 -0.01 -0.08 -0.16 4 6 0.00 0.01 0.01 0.00 -0.02 -0.11 0.05 -0.05 0.03 5 6 -0.02 0.03 0.01 -0.10 0.08 -0.15 -0.02 0.03 0.12 6 6 -0.03 0.03 -0.01 -0.06 0.08 -0.04 -0.03 0.04 0.03 7 6 -0.04 0.00 -0.01 -0.03 0.12 0.14 -0.04 0.05 -0.11 8 6 -0.02 -0.03 0.01 0.01 0.09 0.04 0.03 -0.02 0.01 9 6 -0.02 -0.03 0.01 0.05 0.11 -0.13 0.08 -0.02 0.11 10 7 -0.05 0.00 0.01 0.11 0.13 -0.05 0.09 0.02 0.04 11 8 -0.10 0.00 0.02 0.26 0.17 -0.01 0.02 -0.01 -0.01 12 8 -0.03 0.05 0.00 0.06 0.05 0.01 0.15 0.10 -0.01 13 1 -0.03 -0.04 0.02 -0.01 0.02 0.14 0.01 -0.08 -0.03 14 1 -0.07 -0.01 -0.03 -0.02 0.10 0.34 -0.07 0.06 -0.28 15 1 -0.04 0.05 -0.03 -0.02 0.03 -0.02 -0.03 0.04 -0.01 16 7 -0.05 -0.05 0.02 -0.16 0.05 -0.03 -0.07 0.05 0.05 17 8 -0.13 -0.09 0.08 -0.21 0.00 0.06 -0.18 0.05 0.01 18 8 0.00 -0.09 -0.03 -0.17 0.01 0.04 0.00 0.01 -0.01 19 8 0.08 0.03 0.00 0.09 -0.28 0.13 -0.08 -0.01 -0.18 20 1 -0.54 -0.14 0.13 0.02 -0.34 -0.18 0.05 0.22 0.36 21 1 0.14 -0.27 0.28 -0.02 -0.13 -0.17 0.17 -0.24 0.33 22 1 -0.17 0.33 -0.32 -0.02 -0.11 -0.19 0.16 -0.27 0.34 13 14 15 A A A Frequencies -- 324.1825 371.1434 393.6437 Red. masses -- 7.3068 5.7314 9.8714 Frc consts -- 0.4524 0.4652 0.9012 IR Inten -- 3.9626 8.4541 2.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.12 -0.10 0.20 -0.18 -0.02 0.09 0.00 2 8 0.14 -0.01 -0.09 -0.03 0.17 0.00 0.01 0.07 0.06 3 6 -0.06 -0.03 -0.02 -0.03 -0.01 -0.08 0.00 0.08 0.08 4 6 -0.17 -0.06 0.13 -0.04 -0.03 -0.04 0.02 -0.05 0.03 5 6 -0.09 -0.18 0.09 -0.02 -0.06 0.15 -0.05 -0.09 -0.17 6 6 0.07 -0.15 0.00 0.04 -0.06 0.09 -0.05 -0.13 0.09 7 6 0.16 0.04 -0.03 0.06 0.01 -0.17 -0.04 -0.13 0.08 8 6 0.03 0.17 0.05 0.05 0.02 0.04 -0.01 -0.11 -0.19 9 6 -0.12 0.13 0.11 0.02 -0.01 0.18 0.08 -0.09 0.00 10 7 -0.05 0.08 0.01 0.05 -0.02 0.08 0.20 -0.01 0.04 11 8 0.18 0.09 -0.05 -0.01 -0.07 -0.01 0.03 -0.05 0.02 12 8 -0.12 -0.14 -0.06 0.11 0.03 -0.03 0.31 0.23 0.03 13 1 0.07 0.30 0.01 0.06 0.05 0.00 -0.03 -0.16 -0.36 14 1 0.33 0.08 -0.14 0.09 0.04 -0.45 -0.05 -0.15 0.21 15 1 0.16 -0.27 -0.10 0.08 -0.11 0.10 -0.07 -0.13 0.25 16 7 -0.06 -0.08 0.00 -0.05 0.00 0.06 -0.15 -0.10 -0.11 17 8 0.16 -0.02 -0.04 -0.05 0.03 -0.01 0.09 -0.11 -0.02 18 8 -0.22 0.12 -0.03 -0.07 0.06 -0.03 -0.37 0.06 0.03 19 8 0.04 0.06 -0.08 0.08 -0.29 0.03 -0.04 0.24 0.01 20 1 -0.11 0.04 0.19 -0.08 0.02 -0.25 -0.01 0.01 -0.03 21 1 0.05 -0.26 0.20 -0.14 0.27 -0.24 -0.04 0.12 -0.03 22 1 -0.04 0.01 0.13 -0.13 0.29 -0.25 -0.04 0.13 -0.02 16 17 18 A A A Frequencies -- 416.9574 454.1724 563.8707 Red. masses -- 8.3415 6.0486 4.4903 Frc consts -- 0.8544 0.7351 0.8412 IR Inten -- 4.7526 2.7043 2.1266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.02 0.08 -0.02 -0.02 0.07 -0.01 2 8 -0.02 -0.03 0.03 -0.01 0.06 0.04 0.03 0.05 -0.05 3 6 0.06 0.02 0.02 0.01 0.03 0.02 -0.12 -0.04 -0.01 4 6 0.06 0.02 -0.05 0.03 -0.07 0.01 -0.08 -0.06 0.16 5 6 0.01 0.08 -0.10 0.01 -0.12 0.27 -0.02 -0.07 -0.04 6 6 0.29 0.08 0.01 0.03 -0.10 -0.19 -0.01 -0.11 -0.20 7 6 0.33 0.05 0.06 0.04 -0.15 -0.01 0.04 -0.06 0.23 8 6 0.30 0.02 -0.07 0.06 -0.16 0.15 -0.03 0.07 -0.20 9 6 0.04 -0.06 -0.06 0.04 -0.09 -0.29 -0.03 0.02 0.05 10 7 -0.08 -0.14 0.01 0.03 0.02 -0.15 0.02 -0.01 0.04 11 8 -0.19 -0.17 0.01 0.08 0.10 0.06 0.00 -0.04 0.00 12 8 -0.07 -0.14 0.01 -0.02 0.05 0.05 0.06 0.02 0.00 13 1 0.35 0.17 -0.08 0.06 -0.18 0.46 -0.01 0.14 -0.46 14 1 0.26 0.02 0.16 0.02 -0.15 0.00 0.14 -0.07 0.50 15 1 0.38 -0.05 0.06 0.02 -0.07 -0.51 0.03 -0.14 -0.40 16 7 -0.14 0.09 -0.01 -0.05 -0.01 0.14 0.03 0.09 0.03 17 8 -0.21 0.06 0.04 -0.12 0.07 -0.04 -0.10 0.08 0.04 18 8 -0.18 0.11 0.04 -0.03 0.07 -0.04 0.13 0.01 0.02 19 8 -0.03 0.07 0.01 -0.02 0.09 0.00 0.04 -0.05 -0.04 20 1 0.04 -0.02 0.01 -0.01 0.02 -0.04 -0.05 0.07 0.00 21 1 0.02 0.00 0.01 -0.04 0.11 -0.04 -0.02 0.01 0.00 22 1 0.03 -0.06 0.02 -0.03 0.10 -0.03 -0.04 0.10 -0.01 19 20 21 A A A Frequencies -- 581.9164 594.8790 713.4338 Red. masses -- 8.4990 5.5441 6.9689 Frc consts -- 1.6957 1.1559 2.0899 IR Inten -- 3.9015 7.7550 1.7397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.02 0.08 -0.01 -0.03 0.12 -0.01 2 8 0.00 -0.03 -0.05 -0.07 0.03 -0.05 0.05 0.05 0.09 3 6 -0.05 0.00 -0.01 0.12 0.00 -0.10 -0.10 -0.16 0.04 4 6 -0.06 0.09 0.03 0.15 -0.01 0.24 0.03 -0.27 0.12 5 6 -0.04 0.04 0.27 0.04 0.10 0.12 -0.15 -0.07 -0.07 6 6 -0.03 0.16 -0.11 0.01 0.20 -0.07 -0.19 -0.04 0.06 7 6 -0.03 0.25 0.11 -0.04 0.01 0.14 -0.05 0.35 -0.03 8 6 -0.05 0.22 -0.01 0.08 -0.13 -0.10 0.23 0.00 0.07 9 6 -0.02 0.14 -0.26 0.09 -0.08 0.11 0.17 -0.04 -0.07 10 7 0.11 -0.17 -0.04 -0.05 0.06 -0.05 0.04 0.00 -0.10 11 8 -0.18 -0.21 0.06 0.04 0.10 -0.01 -0.06 0.02 0.01 12 8 0.18 0.01 0.07 -0.13 -0.04 0.00 -0.03 -0.07 0.04 13 1 -0.05 0.22 0.16 0.03 -0.22 -0.48 0.13 -0.29 0.10 14 1 0.01 0.25 0.23 -0.24 -0.01 0.08 -0.08 0.35 -0.07 15 1 -0.01 0.15 -0.41 -0.05 0.31 -0.40 0.02 -0.31 0.13 16 7 -0.02 -0.16 0.07 -0.03 -0.07 -0.06 -0.01 0.07 -0.10 17 8 0.18 -0.07 -0.07 0.09 -0.09 -0.02 0.05 0.02 0.05 18 8 -0.09 -0.03 -0.07 -0.13 -0.02 0.00 0.06 -0.08 0.01 19 8 0.04 -0.07 0.00 -0.03 -0.12 -0.02 -0.01 0.07 -0.11 20 1 -0.01 0.02 0.04 0.00 0.12 -0.01 -0.02 -0.09 -0.08 21 1 0.03 -0.09 0.03 -0.01 0.11 -0.01 -0.08 0.17 -0.07 22 1 0.02 -0.07 0.03 0.01 0.02 -0.01 -0.08 0.25 -0.07 22 23 24 A A A Frequencies -- 723.3664 745.8130 779.9060 Red. masses -- 8.7950 7.1351 2.9289 Frc consts -- 2.7115 2.3384 1.0496 IR Inten -- 7.8142 59.0800 44.8116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 8 0.03 0.00 -0.16 0.04 0.01 0.00 -0.03 -0.01 0.04 3 6 -0.32 -0.01 0.06 -0.16 -0.04 0.05 0.16 0.04 -0.04 4 6 -0.07 0.08 0.37 -0.18 -0.03 -0.05 -0.09 -0.01 -0.08 5 6 0.04 0.11 -0.10 -0.22 0.12 0.01 -0.11 -0.01 0.05 6 6 0.15 0.09 0.14 0.10 0.24 -0.03 0.01 -0.03 0.04 7 6 0.05 -0.14 -0.14 0.03 0.01 -0.02 0.04 0.00 0.08 8 6 -0.05 -0.05 0.12 0.18 -0.18 -0.07 0.01 0.02 0.04 9 6 -0.10 -0.02 -0.13 -0.16 -0.19 -0.02 -0.10 -0.04 0.04 10 7 0.05 -0.11 -0.27 -0.10 0.00 0.15 -0.01 -0.08 -0.11 11 8 0.02 0.00 0.10 0.17 -0.04 -0.01 0.06 -0.02 0.06 12 8 0.02 0.08 0.07 0.02 0.13 -0.09 0.01 0.08 0.02 13 1 0.01 0.13 0.27 0.23 -0.10 0.24 0.03 0.16 -0.47 14 1 -0.05 -0.15 -0.25 -0.36 -0.09 0.35 0.04 0.07 -0.58 15 1 0.07 0.18 0.25 0.19 0.12 0.25 0.08 -0.08 -0.50 16 7 0.02 0.10 -0.24 -0.09 -0.04 0.14 -0.04 0.08 -0.11 17 8 -0.01 -0.04 0.07 0.14 0.09 0.00 0.05 0.04 0.06 18 8 -0.01 -0.01 0.08 0.07 -0.11 -0.10 0.04 -0.08 0.01 19 8 0.11 -0.10 0.01 0.03 0.02 -0.02 -0.04 0.01 0.01 20 1 -0.07 0.18 0.08 -0.02 -0.02 0.00 0.03 -0.05 -0.01 21 1 0.03 -0.15 0.06 -0.01 -0.04 0.00 0.00 0.03 -0.01 22 1 -0.01 -0.02 0.06 -0.02 0.03 0.00 0.01 -0.04 -0.01 25 26 27 A A A Frequencies -- 784.2429 804.3535 856.2054 Red. masses -- 3.3237 8.4214 4.3777 Frc consts -- 1.2044 3.2102 1.8908 IR Inten -- 21.1894 1.3183 9.2906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.01 0.03 2 8 -0.07 -0.01 -0.02 0.01 0.00 0.02 0.07 0.04 0.26 3 6 0.29 0.06 -0.10 -0.03 -0.02 0.01 0.02 -0.19 -0.08 4 6 -0.02 -0.03 0.21 0.01 -0.01 -0.01 0.00 -0.01 -0.01 5 6 -0.07 -0.02 -0.06 0.04 -0.02 0.26 0.04 0.04 0.08 6 6 -0.02 -0.06 -0.02 0.00 0.00 0.04 0.10 0.09 -0.04 7 6 0.02 0.02 -0.10 0.00 -0.04 0.01 0.01 -0.07 -0.05 8 6 -0.03 0.05 -0.02 0.01 -0.02 -0.04 -0.12 0.06 -0.04 9 6 -0.07 0.01 -0.08 -0.02 0.02 -0.25 -0.05 0.02 0.08 10 7 -0.02 -0.02 0.03 -0.08 0.11 0.41 -0.01 -0.04 -0.08 11 8 0.03 -0.03 0.00 0.02 -0.05 -0.11 0.02 -0.01 0.04 12 8 0.01 0.04 -0.02 0.03 -0.02 -0.12 -0.01 0.04 0.01 13 1 0.01 0.08 0.52 0.02 -0.04 0.40 -0.07 0.19 0.23 14 1 0.12 -0.03 0.51 -0.02 -0.04 -0.07 0.02 -0.11 0.39 15 1 0.04 -0.17 0.44 -0.04 0.09 -0.48 0.01 0.18 0.21 16 7 -0.02 0.03 0.00 0.04 0.17 -0.40 0.03 0.01 -0.05 17 8 0.02 0.03 0.02 -0.01 -0.08 0.10 -0.01 -0.04 0.00 18 8 0.02 -0.03 -0.01 -0.02 -0.03 0.12 -0.02 0.03 0.03 19 8 -0.06 -0.04 0.03 0.00 0.01 -0.02 -0.07 0.01 -0.22 20 1 0.02 0.08 0.00 0.00 -0.03 -0.01 0.07 -0.48 -0.16 21 1 0.00 0.08 0.01 -0.01 0.01 -0.01 -0.11 0.20 -0.13 22 1 0.03 -0.04 0.00 -0.01 0.03 -0.01 -0.08 0.24 -0.13 28 29 30 A A A Frequencies -- 869.4278 877.5993 961.9265 Red. masses -- 3.2635 12.8682 10.3510 Frc consts -- 1.4535 5.8393 5.6431 IR Inten -- 7.5758 5.9279 56.6204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.01 0.04 0.00 2 8 -0.01 0.00 -0.07 0.01 0.01 0.04 0.02 -0.01 -0.02 3 6 -0.04 0.07 0.04 0.01 -0.04 -0.01 -0.13 -0.06 0.05 4 6 -0.01 0.02 -0.15 -0.01 0.03 0.01 0.31 0.04 0.00 5 6 -0.01 -0.04 0.19 -0.13 0.08 0.01 0.25 -0.01 -0.01 6 6 -0.04 -0.03 -0.10 0.13 0.03 0.00 -0.05 -0.12 -0.01 7 6 0.00 0.03 -0.06 0.05 -0.30 -0.03 0.01 0.00 -0.01 8 6 0.05 -0.01 -0.10 -0.12 -0.02 0.01 -0.12 0.11 0.03 9 6 0.03 -0.03 0.18 0.09 0.11 0.00 0.22 0.10 -0.02 10 7 0.02 -0.03 -0.13 0.26 0.21 0.02 -0.23 -0.15 0.04 11 8 -0.01 0.03 0.03 -0.27 0.19 -0.12 0.16 -0.17 0.08 12 8 -0.02 0.00 0.03 0.11 -0.30 0.11 -0.16 0.20 -0.10 13 1 0.05 -0.08 0.32 -0.11 0.03 0.02 -0.18 -0.03 -0.07 14 1 0.01 -0.04 0.74 0.04 -0.30 -0.06 0.45 0.07 0.05 15 1 0.01 -0.13 0.31 0.10 0.07 -0.02 -0.17 0.02 0.02 16 7 -0.01 0.06 -0.14 -0.31 0.10 0.01 -0.27 0.06 0.04 17 8 0.02 0.00 0.04 0.20 0.25 0.13 0.10 0.21 0.10 18 8 -0.01 -0.04 0.03 0.00 -0.31 -0.14 -0.09 -0.23 -0.12 19 8 0.03 0.02 0.08 -0.01 -0.01 -0.03 0.03 0.00 -0.02 20 1 -0.02 0.12 0.05 0.01 -0.08 -0.02 -0.02 0.04 0.01 21 1 0.04 -0.10 0.04 -0.01 0.03 -0.02 -0.01 0.02 0.00 22 1 0.03 -0.10 0.04 -0.02 0.03 -0.02 -0.01 0.04 0.00 31 32 33 A A A Frequencies -- 978.3077 1023.7175 1027.1298 Red. masses -- 1.4171 3.4243 1.7168 Frc consts -- 0.7991 2.1144 1.0671 IR Inten -- 0.3888 12.5532 2.6938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.25 0.00 -0.03 0.10 0.00 2 8 0.00 0.00 0.00 0.02 -0.18 -0.08 0.01 -0.08 -0.03 3 6 0.00 0.00 0.00 0.06 -0.13 0.09 0.03 -0.05 0.04 4 6 0.01 0.00 0.00 0.02 -0.11 -0.07 0.00 -0.05 -0.04 5 6 0.00 0.00 -0.05 -0.03 0.00 0.03 -0.02 0.00 -0.01 6 6 0.00 -0.01 0.12 0.07 0.08 -0.07 0.04 0.02 0.09 7 6 0.00 0.00 0.01 0.01 -0.03 0.10 0.00 0.01 -0.12 8 6 0.00 0.01 -0.13 -0.10 0.05 -0.06 -0.04 0.01 0.08 9 6 0.00 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.00 10 7 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.03 0.71 -0.07 0.07 0.36 -0.06 0.04 -0.44 14 1 0.00 0.01 -0.05 -0.01 0.04 -0.55 0.01 -0.07 0.67 15 1 -0.03 0.07 -0.67 0.08 0.03 0.45 0.03 0.08 -0.51 16 7 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 17 8 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 18 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.05 0.04 0.00 0.02 0.02 20 1 0.00 0.01 0.00 -0.07 0.31 0.02 -0.03 0.13 0.01 21 1 0.00 0.00 0.00 -0.03 0.14 0.05 -0.01 0.06 0.02 22 1 0.00 0.00 0.00 -0.01 0.14 0.04 0.00 0.05 0.02 34 35 36 A A A Frequencies -- 1106.1227 1160.9986 1187.7052 Red. masses -- 2.0619 3.6469 1.1869 Frc consts -- 1.4863 2.8962 0.9865 IR Inten -- 36.0793 47.9749 2.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.00 0.13 0.08 -0.01 -0.01 0.00 2 8 -0.02 0.08 -0.01 0.04 -0.17 0.03 0.00 0.01 0.00 3 6 0.00 0.02 0.00 -0.03 0.05 -0.05 0.00 0.00 0.00 4 6 0.02 -0.07 0.00 -0.04 0.23 0.02 -0.01 -0.01 0.00 5 6 -0.05 -0.02 0.00 0.17 -0.02 -0.01 -0.02 -0.01 0.00 6 6 0.17 0.04 0.00 0.02 -0.09 -0.01 -0.03 0.03 0.00 7 6 -0.01 0.08 0.01 -0.03 0.15 0.02 0.08 0.03 0.00 8 6 -0.17 -0.02 -0.01 0.01 -0.09 -0.01 -0.03 -0.04 -0.01 9 6 0.06 -0.01 0.00 -0.15 -0.08 0.00 -0.05 -0.03 0.00 10 7 -0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.00 11 8 0.01 0.00 0.00 -0.01 0.04 -0.02 0.00 0.01 0.00 12 8 -0.01 0.01 -0.01 0.04 -0.02 0.01 0.01 0.00 0.00 13 1 -0.36 -0.55 0.01 -0.12 -0.49 -0.03 -0.16 -0.42 -0.02 14 1 -0.02 0.10 -0.01 -0.04 0.16 0.01 0.72 0.14 0.00 15 1 0.53 -0.40 -0.05 0.30 -0.43 -0.05 -0.31 0.38 0.04 16 7 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 18 8 0.01 0.01 0.01 -0.03 -0.03 -0.02 0.01 0.00 0.00 19 8 0.00 0.01 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 20 1 0.00 0.03 0.02 0.05 -0.33 -0.09 0.01 0.02 0.00 21 1 0.03 -0.07 0.01 -0.12 0.15 -0.06 0.01 0.03 0.01 22 1 0.01 -0.08 0.01 -0.02 0.23 -0.08 0.02 -0.04 0.00 37 38 39 A A A Frequencies -- 1190.4034 1197.4257 1237.1268 Red. masses -- 1.2936 4.0375 1.6734 Frc consts -- 1.0801 3.4108 1.5090 IR Inten -- 0.8890 7.3013 7.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.03 0.01 -0.06 -0.09 -0.04 0.03 -0.14 2 8 -0.06 -0.02 0.01 -0.03 0.10 0.00 0.04 -0.02 0.12 3 6 0.01 0.01 0.00 0.03 -0.06 0.04 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.02 -0.13 -0.01 0.00 0.08 0.01 5 6 -0.02 0.01 0.00 0.27 -0.14 -0.03 -0.02 0.04 0.01 6 6 0.00 0.00 0.00 0.07 0.04 0.00 -0.03 -0.03 0.00 7 6 0.01 -0.01 0.00 -0.04 0.15 0.01 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.06 0.03 0.01 0.02 -0.02 0.00 9 6 0.01 0.01 0.00 -0.19 -0.19 -0.01 0.00 0.02 0.00 10 7 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.05 -0.03 0.02 0.00 0.00 0.00 13 1 -0.02 -0.05 0.00 0.08 0.50 0.00 -0.01 -0.12 0.00 14 1 0.05 0.00 0.00 -0.22 0.14 0.02 0.05 -0.01 0.00 15 1 -0.02 0.02 0.00 -0.15 0.34 0.05 0.09 -0.19 -0.02 16 7 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.06 0.03 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.05 20 1 -0.30 -0.09 0.08 -0.13 0.36 0.11 -0.16 0.67 0.13 21 1 -0.06 -0.62 -0.11 0.12 -0.26 0.06 0.24 -0.31 0.21 22 1 -0.27 0.60 0.17 -0.04 -0.09 0.15 0.04 -0.33 0.29 40 41 42 A A A Frequencies -- 1241.0582 1339.4057 1343.2682 Red. masses -- 1.9234 5.2136 7.2100 Frc consts -- 1.7455 5.5108 7.6650 IR Inten -- 9.3202 406.5878 8.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.11 -0.01 0.00 0.00 0.00 2 8 0.00 -0.02 0.02 0.08 -0.16 0.15 0.00 0.01 0.00 3 6 0.04 0.02 -0.02 -0.15 0.39 -0.20 -0.03 0.00 0.01 4 6 -0.14 -0.02 0.00 0.04 -0.18 0.00 0.32 0.06 -0.01 5 6 0.07 -0.12 -0.02 -0.06 -0.09 -0.02 -0.12 -0.32 -0.03 6 6 0.07 0.01 0.00 0.05 0.07 0.00 -0.17 0.20 0.02 7 6 -0.02 -0.01 0.00 0.00 0.02 0.00 0.29 0.04 0.00 8 6 0.07 0.01 0.00 -0.08 0.03 0.00 -0.08 -0.24 -0.02 9 6 0.04 0.15 0.01 0.09 -0.08 -0.01 -0.22 0.27 0.03 10 7 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.02 11 8 0.00 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.03 0.01 12 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 13 1 -0.12 -0.58 -0.02 0.04 0.42 0.03 0.05 0.15 -0.01 14 1 -0.50 -0.09 -0.01 0.06 0.04 0.01 -0.61 -0.11 -0.01 15 1 -0.28 0.47 0.06 -0.12 0.29 0.03 0.10 -0.15 -0.01 16 7 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 17 8 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.02 0.02 0.01 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.01 19 8 -0.01 0.00 0.00 0.01 -0.05 0.00 0.01 0.00 -0.01 20 1 0.00 0.06 0.00 0.00 -0.24 -0.12 -0.02 0.00 0.01 21 1 0.02 -0.01 0.03 0.08 -0.34 0.15 0.00 -0.01 -0.01 22 1 0.01 -0.05 0.02 0.16 -0.31 0.14 0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1459.9764 1469.8811 1483.7287 Red. masses -- 14.5736 13.7884 1.2652 Frc consts -- 18.3025 17.5520 1.6411 IR Inten -- 350.4335 75.8777 17.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.10 0.00 2 8 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.02 3 6 0.01 -0.02 0.01 -0.01 0.02 -0.03 0.01 -0.05 0.01 4 6 0.01 -0.01 -0.01 -0.02 0.05 0.01 0.01 -0.02 0.00 5 6 -0.11 0.05 0.01 0.06 -0.07 -0.01 0.02 0.03 0.00 6 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 7 6 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 8 6 0.01 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.02 0.00 9 6 -0.06 -0.03 0.00 -0.05 -0.10 -0.01 -0.04 0.01 0.00 10 7 0.29 0.22 -0.01 0.49 0.35 0.00 0.00 0.00 0.00 11 8 0.00 -0.23 0.07 0.00 -0.36 0.11 0.00 0.00 0.00 12 8 -0.22 0.06 -0.06 -0.38 0.10 -0.11 0.01 0.00 0.00 13 1 0.01 -0.02 -0.02 0.04 0.14 -0.02 -0.02 -0.11 -0.01 14 1 0.11 0.01 0.01 0.08 0.06 0.01 -0.01 -0.03 0.00 15 1 0.01 0.00 -0.03 -0.01 0.06 0.02 0.04 -0.08 -0.01 16 7 0.60 -0.17 -0.05 -0.35 0.09 0.02 0.00 0.00 0.00 17 8 -0.12 0.34 0.15 0.07 -0.18 -0.08 0.00 0.00 0.00 18 8 -0.33 -0.21 -0.12 0.20 0.12 0.07 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 20 1 0.01 0.05 0.02 0.02 -0.12 -0.06 -0.04 -0.54 -0.21 21 1 -0.02 0.01 -0.02 0.06 -0.05 0.07 -0.04 -0.51 0.07 22 1 0.00 0.02 -0.04 0.01 -0.06 0.08 0.31 -0.50 0.07 46 47 48 A A A Frequencies -- 1495.4077 1501.3845 1508.8461 Red. masses -- 2.3706 1.0715 1.0495 Frc consts -- 3.1234 1.4230 1.4078 IR Inten -- 2.6121 8.1285 10.1981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.05 0.00 0.02 0.02 0.01 0.05 2 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 3 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 -0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.00 5 6 0.12 -0.08 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 6 6 -0.04 0.16 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 -0.13 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.13 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 6 0.05 0.13 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 10 7 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.20 0.29 0.02 -0.03 -0.06 0.00 0.00 0.02 0.00 14 1 0.65 0.09 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 15 1 0.36 -0.31 -0.04 -0.04 0.03 0.00 -0.01 0.02 0.00 16 7 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.21 0.04 -0.06 0.66 0.14 -0.19 -0.09 0.33 0.18 21 1 0.05 -0.13 0.09 0.19 -0.38 0.30 -0.46 -0.26 -0.41 22 1 -0.01 0.07 -0.13 -0.05 0.25 -0.38 0.28 -0.14 -0.55 49 50 51 A A A Frequencies -- 1516.9781 1648.7460 1669.4182 Red. masses -- 3.5819 7.6206 9.8931 Frc consts -- 4.8565 12.2052 16.2448 IR Inten -- 31.0082 18.4032 271.7752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.04 -0.10 0.04 0.03 0.00 -0.01 -0.02 0.04 -0.03 4 6 -0.05 0.23 0.02 -0.33 -0.06 0.00 0.06 -0.18 -0.02 5 6 -0.14 -0.13 -0.01 0.19 0.14 0.01 0.00 0.26 0.03 6 6 0.14 -0.09 -0.01 -0.24 0.04 0.01 0.18 -0.27 -0.03 7 6 -0.04 0.13 0.01 0.42 0.08 0.00 -0.07 0.14 0.01 8 6 -0.09 -0.17 -0.01 -0.21 -0.14 -0.01 -0.03 -0.31 -0.03 9 6 0.19 -0.04 -0.01 0.22 -0.05 -0.01 -0.13 0.27 0.03 10 7 -0.02 -0.02 0.02 0.08 -0.08 0.05 -0.15 0.23 -0.11 11 8 0.00 0.02 -0.01 -0.01 0.05 -0.02 0.02 -0.16 0.05 12 8 -0.01 0.00 -0.01 -0.07 0.03 -0.02 0.12 -0.05 0.04 13 1 0.15 0.57 0.04 -0.11 0.26 0.02 0.18 0.28 0.02 14 1 0.04 0.17 0.02 -0.51 -0.08 0.00 0.03 0.19 0.02 15 1 -0.25 0.42 0.05 -0.04 -0.26 -0.03 -0.24 0.24 0.02 16 7 0.02 -0.02 -0.02 0.06 0.13 0.07 0.07 0.29 0.14 17 8 -0.01 0.02 0.01 0.01 -0.06 -0.03 0.04 -0.16 -0.08 18 8 0.02 0.01 0.01 -0.07 -0.06 -0.03 -0.10 -0.09 -0.05 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 20 1 0.04 -0.22 -0.11 -0.01 0.00 0.00 0.00 0.02 0.01 21 1 0.04 -0.20 0.09 -0.01 0.01 0.00 -0.01 0.01 -0.01 22 1 0.09 -0.16 0.05 0.00 -0.01 0.00 -0.01 0.01 -0.02 52 53 54 A A A Frequencies -- 1698.5990 1722.4968 1865.2495 Red. masses -- 12.7460 11.1855 12.1752 Frc consts -- 21.6673 19.5534 24.9574 IR Inten -- 268.3695 205.2479 283.2677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.07 3 6 -0.02 0.00 0.02 0.01 -0.03 0.01 0.15 0.35 0.70 4 6 0.12 0.05 0.00 -0.04 0.23 0.02 0.00 -0.05 -0.02 5 6 -0.10 -0.17 -0.02 -0.05 -0.32 -0.04 0.00 0.00 0.00 6 6 0.09 0.05 0.00 -0.09 0.23 0.03 0.00 0.00 0.00 7 6 -0.18 -0.05 0.00 0.02 -0.11 -0.01 0.00 0.00 0.00 8 6 0.11 0.05 0.00 0.01 0.25 0.02 -0.01 0.00 0.00 9 6 -0.11 0.05 0.00 0.16 -0.29 -0.02 0.01 0.01 0.00 10 7 0.29 -0.40 0.17 -0.25 0.32 -0.13 0.00 0.02 -0.01 11 8 -0.05 0.23 -0.08 0.04 -0.16 0.05 0.00 -0.01 0.00 12 8 -0.19 0.09 -0.07 0.15 -0.08 0.05 0.00 0.00 0.00 13 1 0.09 -0.08 -0.01 -0.18 -0.22 -0.01 0.00 0.02 0.00 14 1 0.28 0.03 0.00 0.01 -0.14 -0.01 0.00 0.00 0.00 15 1 0.11 0.06 0.00 0.23 -0.14 -0.02 -0.01 0.01 0.00 16 7 0.15 0.46 0.21 0.11 0.32 0.14 0.00 0.00 0.00 17 8 0.03 -0.22 -0.10 0.01 -0.14 -0.06 0.00 0.00 0.00 18 8 -0.15 -0.15 -0.07 -0.10 -0.11 -0.05 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.09 -0.24 -0.45 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.19 -0.08 21 1 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.03 -0.11 0.09 22 1 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.09 0.08 55 56 57 A A A Frequencies -- 3088.9813 3172.0116 3202.7116 Red. masses -- 1.0301 1.1072 1.1078 Frc consts -- 5.7914 6.5636 6.6949 IR Inten -- 21.2104 5.1139 5.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.09 0.02 -0.02 0.02 -0.01 0.09 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.15 -0.14 0.41 -0.03 0.04 -0.13 -0.29 0.27 -0.79 21 1 0.41 -0.06 -0.40 -0.49 0.08 0.50 0.29 -0.04 -0.27 22 1 -0.57 -0.33 -0.18 -0.57 -0.33 -0.19 -0.20 -0.12 -0.05 58 59 60 A A A Frequencies -- 3212.8546 3233.3294 3237.1381 Red. masses -- 1.0909 1.0935 1.0957 Frc consts -- 6.6346 6.7352 6.7651 IR Inten -- 0.2835 12.2535 5.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.06 -0.05 0.00 7 6 0.01 -0.08 -0.01 0.00 0.02 0.00 0.01 -0.03 0.00 8 6 -0.02 0.01 0.00 -0.08 0.03 0.00 0.03 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 -0.09 -0.01 0.87 -0.29 -0.04 -0.28 0.09 0.01 14 1 -0.16 0.92 0.09 0.02 -0.16 -0.02 -0.05 0.28 0.03 15 1 -0.17 -0.14 -0.01 0.27 0.22 0.02 0.71 0.56 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.02259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2538.896673209.597805308.28283 X 0.99705 -0.07677 0.00196 Y 0.07678 0.99702 -0.00750 Z -0.00138 0.00762 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03411 0.02699 0.01632 Rotational constants (GHZ): 0.71084 0.56230 0.33999 Zero-point vibrational energy 394726.1 (Joules/Mol) 94.34180 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.36 80.83 97.75 110.82 216.36 (Kelvin) 231.69 261.06 272.60 308.73 345.19 399.54 441.73 466.43 533.99 566.36 599.91 653.45 811.28 837.25 855.90 1026.47 1040.76 1073.06 1122.11 1128.35 1157.28 1231.89 1250.91 1262.67 1384.00 1407.56 1472.90 1477.81 1591.46 1670.42 1708.84 1712.72 1722.83 1779.95 1785.60 1927.10 1932.66 2100.58 2114.83 2134.75 2151.56 2160.15 2170.89 2182.59 2372.17 2401.92 2443.90 2478.29 2683.67 4444.35 4563.81 4607.98 4622.58 4652.03 4657.51 Zero-point correction= 0.150343 (Hartree/Particle) Thermal correction to Energy= 0.163966 Thermal correction to Enthalpy= 0.164910 Thermal correction to Gibbs Free Energy= 0.108622 Sum of electronic and zero-point Energies= -868.897343 Sum of electronic and thermal Energies= -868.883720 Sum of electronic and thermal Enthalpies= -868.882776 Sum of electronic and thermal Free Energies= -868.939064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.890 48.962 118.469 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.137 Vibrational 101.113 43.000 44.183 Vibration 1 0.594 1.983 5.645 Vibration 2 0.596 1.975 4.587 Vibration 3 0.598 1.970 4.212 Vibration 4 0.599 1.964 3.965 Vibration 5 0.618 1.902 2.667 Vibration 6 0.622 1.890 2.538 Vibration 7 0.630 1.865 2.313 Vibration 8 0.633 1.854 2.233 Vibration 9 0.645 1.819 2.004 Vibration 10 0.657 1.779 1.803 Vibration 11 0.679 1.715 1.548 Vibration 12 0.697 1.660 1.378 Vibration 13 0.709 1.627 1.289 Vibration 14 0.743 1.531 1.075 Vibration 15 0.761 1.484 0.986 Vibration 16 0.780 1.433 0.902 Vibration 17 0.813 1.352 0.783 Vibration 18 0.920 1.109 0.516 Vibration 19 0.939 1.070 0.482 Vibration 20 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.109036D-49 -49.962429 -115.042745 Total V=0 0.155062D+20 19.190505 44.187771 Vib (Bot) 0.346750D-64 -64.459984 -148.424597 Vib (Bot) 1 0.628876D+01 0.798565 1.838764 Vib (Bot) 2 0.367737D+01 0.565538 1.302199 Vib (Bot) 3 0.303659D+01 0.482386 1.110735 Vib (Bot) 4 0.267490D+01 0.427308 0.983912 Vib (Bot) 5 0.134824D+01 0.129769 0.298803 Vib (Bot) 6 0.125501D+01 0.098648 0.227145 Vib (Bot) 7 0.110639D+01 0.043908 0.101101 Vib (Bot) 8 0.105656D+01 0.023893 0.055017 Vib (Bot) 9 0.923903D+00 -0.034374 -0.079149 Vib (Bot) 10 0.817305D+00 -0.087616 -0.201742 Vib (Bot) 11 0.693183D+00 -0.159152 -0.366461 Vib (Bot) 12 0.616957D+00 -0.209745 -0.482956 Vib (Bot) 13 0.578410D+00 -0.237764 -0.547472 Vib (Bot) 14 0.490152D+00 -0.309669 -0.713039 Vib (Bot) 15 0.454883D+00 -0.342101 -0.787716 Vib (Bot) 16 0.422098D+00 -0.374587 -0.862518 Vib (Bot) 17 0.376301D+00 -0.424465 -0.977367 Vib (Bot) 18 0.274595D+00 -0.561308 -1.292458 Vib (Bot) 19 0.261360D+00 -0.582761 -1.341857 Vib (Bot) 20 0.252330D+00 -0.598031 -1.377018 Vib (V=0) 0.493118D+05 4.692951 10.805919 Vib (V=0) 1 0.680861D+01 0.833058 1.918187 Vib (V=0) 2 0.421121D+01 0.624407 1.437750 Vib (V=0) 3 0.357748D+01 0.553577 1.274658 Vib (V=0) 4 0.322123D+01 0.508022 1.169763 Vib (V=0) 5 0.193797D+01 0.287347 0.661642 Vib (V=0) 6 0.185095D+01 0.267394 0.615697 Vib (V=0) 7 0.171412D+01 0.234042 0.538902 Vib (V=0) 8 0.166889D+01 0.222429 0.512162 Vib (V=0) 9 0.155052D+01 0.190478 0.438592 Vib (V=0) 10 0.145812D+01 0.163792 0.377146 Vib (V=0) 11 0.135469D+01 0.131841 0.303576 Vib (V=0) 12 0.129413D+01 0.111977 0.257836 Vib (V=0) 13 0.126456D+01 0.101941 0.234727 Vib (V=0) 14 0.120018D+01 0.079246 0.182470 Vib (V=0) 15 0.117596D+01 0.070392 0.162082 Vib (V=0) 16 0.115434D+01 0.062335 0.143533 Vib (V=0) 17 0.112578D+01 0.051454 0.118477 Vib (V=0) 18 0.107044D+01 0.029563 0.068070 Vib (V=0) 19 0.106419D+01 0.027019 0.062213 Vib (V=0) 20 0.106006D+01 0.025332 0.058328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.235435D+07 6.371871 14.671776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002373 -0.000009840 -0.000011440 2 8 -0.000018126 -0.000007724 -0.000001229 3 6 0.000014780 0.000003363 0.000025868 4 6 -0.000003232 0.000010910 0.000003500 5 6 -0.000006092 0.000007185 -0.000022040 6 6 -0.000001214 0.000000271 -0.000001062 7 6 -0.000005101 0.000003143 0.000001557 8 6 -0.000010535 0.000010167 0.000012605 9 6 0.000000214 -0.000003727 -0.000016387 10 7 0.000006535 -0.000008129 0.000001965 11 8 -0.000004095 -0.000000991 0.000011620 12 8 -0.000014162 -0.000002405 0.000003516 13 1 -0.000008337 0.000003665 0.000006053 14 1 -0.000007408 0.000008264 0.000001267 15 1 -0.000001774 0.000007318 -0.000002347 16 7 0.000011168 0.000003382 0.000018944 17 8 0.000013883 -0.000012935 -0.000028356 18 8 0.000000217 0.000001697 -0.000002236 19 8 0.000011893 -0.000007585 0.000003340 20 1 0.000005363 -0.000000715 -0.000001876 21 1 0.000010706 -0.000002022 -0.000000747 22 1 0.000002943 -0.000003291 -0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028356 RMS 0.000009359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026868 RMS 0.000006780 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00168 0.00424 0.00587 0.01263 0.01602 Eigenvalues --- 0.01674 0.01801 0.01902 0.01950 0.02464 Eigenvalues --- 0.02511 0.02871 0.03326 0.04560 0.06719 Eigenvalues --- 0.08449 0.08524 0.10860 0.11427 0.12249 Eigenvalues --- 0.12281 0.12447 0.13394 0.16692 0.17557 Eigenvalues --- 0.17803 0.18818 0.18945 0.19180 0.19311 Eigenvalues --- 0.23443 0.23881 0.24341 0.24730 0.24900 Eigenvalues --- 0.26425 0.26429 0.33576 0.34731 0.35004 Eigenvalues --- 0.35226 0.35740 0.36477 0.36535 0.37113 Eigenvalues --- 0.38955 0.39137 0.41652 0.43918 0.47922 Eigenvalues --- 0.48180 0.50780 0.51971 0.54635 0.59569 Eigenvalues --- 0.64310 0.64884 0.86148 0.86505 0.94352 Angle between quadratic step and forces= 72.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040975 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 0.00001 0.00000 0.00003 0.00003 2.70830 R2 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R3 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 R4 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R5 2.50033 0.00003 0.00000 0.00006 0.00006 2.50039 R6 2.86096 -0.00001 0.00000 -0.00005 -0.00005 2.86092 R7 2.25503 0.00001 0.00000 0.00000 0.00000 2.25503 R8 2.62486 -0.00001 0.00000 -0.00001 -0.00001 2.62485 R9 2.62457 0.00000 0.00000 -0.00001 -0.00001 2.62456 R10 2.61670 0.00000 0.00000 0.00001 0.00001 2.61671 R11 2.79531 -0.00002 0.00000 -0.00005 -0.00005 2.79525 R12 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R13 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R14 2.61788 0.00000 0.00000 0.00000 0.00000 2.61787 R15 2.04327 0.00000 0.00000 0.00000 0.00000 2.04328 R16 2.61349 0.00001 0.00000 0.00003 0.00003 2.61352 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.79336 0.00001 0.00000 0.00001 0.00001 2.79338 R19 2.28616 -0.00001 0.00000 -0.00001 -0.00001 2.28615 R20 2.28741 -0.00001 0.00000 -0.00001 -0.00001 2.28740 R21 2.28604 0.00002 0.00000 0.00003 0.00003 2.28608 R22 2.28835 0.00000 0.00000 0.00000 0.00000 2.28835 A1 1.84404 0.00000 0.00000 -0.00001 -0.00001 1.84403 A2 1.91183 -0.00001 0.00000 -0.00005 -0.00005 1.91178 A3 1.91517 0.00001 0.00000 0.00007 0.00007 1.91524 A4 1.93696 0.00000 0.00000 0.00000 0.00000 1.93696 A5 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A6 1.91696 0.00000 0.00000 -0.00001 -0.00001 1.91696 A7 1.99530 0.00001 0.00000 0.00002 0.00002 1.99532 A8 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93842 A9 2.21201 0.00001 0.00000 0.00001 0.00001 2.21202 A10 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A11 2.14477 -0.00001 0.00000 -0.00005 -0.00005 2.14472 A12 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A13 2.01861 0.00001 0.00000 0.00004 0.00004 2.01865 A14 2.14630 0.00000 0.00000 -0.00002 -0.00002 2.14628 A15 2.09494 -0.00001 0.00000 0.00001 0.00001 2.09494 A16 2.04184 0.00001 0.00000 0.00001 0.00001 2.04186 A17 2.08194 0.00000 0.00000 0.00001 0.00001 2.08194 A18 2.07463 0.00000 0.00000 0.00001 0.00001 2.07464 A19 2.12656 0.00000 0.00000 -0.00002 -0.00002 2.12654 A20 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A21 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 A22 2.09677 0.00000 0.00000 0.00001 0.00001 2.09679 A23 2.07951 0.00000 0.00000 0.00001 0.00001 2.07953 A24 2.12788 0.00000 0.00000 -0.00002 -0.00002 2.12786 A25 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 A26 2.14985 -0.00001 0.00000 -0.00004 -0.00004 2.14981 A27 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A28 2.04316 0.00001 0.00000 0.00002 0.00002 2.04318 A29 2.04663 -0.00001 0.00000 -0.00002 -0.00002 2.04660 A30 2.04114 0.00001 0.00000 0.00001 0.00001 2.04116 A31 2.19508 0.00000 0.00000 0.00001 0.00001 2.19509 A32 2.05093 -0.00001 0.00000 -0.00002 -0.00002 2.05091 A33 2.04122 0.00000 0.00000 0.00001 0.00001 2.04122 A34 2.19095 0.00001 0.00000 0.00001 0.00001 2.19096 D1 3.13915 0.00000 0.00000 0.00041 0.00041 3.13956 D2 -1.05653 0.00000 0.00000 0.00037 0.00037 -1.05616 D3 1.04919 0.00000 0.00000 0.00038 0.00038 1.04957 D4 3.10473 -0.00001 0.00000 -0.00069 -0.00069 3.10404 D5 -0.04133 0.00000 0.00000 -0.00061 -0.00061 -0.04194 D6 -1.32934 0.00001 0.00000 0.00015 0.00015 -1.32918 D7 1.87697 0.00001 0.00000 0.00016 0.00016 1.87713 D8 1.81649 0.00000 0.00000 0.00008 0.00008 1.81657 D9 -1.26039 0.00000 0.00000 0.00008 0.00008 -1.26031 D10 -3.08579 0.00000 0.00000 -0.00005 -0.00005 -3.08584 D11 0.03973 0.00000 0.00000 -0.00010 -0.00010 0.03963 D12 -0.00550 0.00000 0.00000 -0.00006 -0.00006 -0.00555 D13 3.12003 0.00000 0.00000 -0.00011 -0.00011 3.11992 D14 3.05989 0.00000 0.00000 0.00003 0.00003 3.05993 D15 -0.11190 0.00000 0.00000 -0.00003 -0.00003 -0.11193 D16 -0.02142 0.00000 0.00000 0.00004 0.00004 -0.02138 D17 3.08997 0.00000 0.00000 -0.00003 -0.00003 3.08995 D18 0.02389 0.00000 0.00000 0.00003 0.00003 0.02392 D19 -3.12892 0.00000 0.00000 0.00001 0.00001 -3.12892 D20 -3.10209 0.00000 0.00000 0.00008 0.00008 -3.10201 D21 0.02828 0.00000 0.00000 0.00006 0.00006 0.02834 D22 -0.34537 0.00001 0.00000 0.00028 0.00028 -0.34508 D23 2.80995 0.00000 0.00000 0.00022 0.00022 2.81016 D24 2.78109 0.00001 0.00000 0.00024 0.00024 2.78133 D25 -0.34678 0.00000 0.00000 0.00017 0.00017 -0.34660 D26 -0.01583 0.00000 0.00000 0.00002 0.00002 -0.01581 D27 3.12796 0.00000 0.00000 -0.00001 -0.00001 3.12795 D28 3.13733 0.00000 0.00000 0.00004 0.00004 3.13737 D29 -0.00206 0.00000 0.00000 0.00001 0.00001 -0.00205 D30 -0.00953 0.00000 0.00000 -0.00003 -0.00003 -0.00956 D31 -3.14055 0.00000 0.00000 -0.00003 -0.00003 -3.14059 D32 3.12987 0.00000 0.00000 -0.00001 -0.00001 3.12986 D33 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D34 0.02922 0.00000 0.00000 0.00001 0.00001 0.02922 D35 -3.08293 0.00000 0.00000 0.00007 0.00007 -3.08286 D36 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D37 0.04842 0.00000 0.00000 0.00007 0.00007 0.04849 D38 -0.44062 0.00000 0.00000 0.00001 0.00001 -0.44061 D39 2.72733 0.00000 0.00000 0.00006 0.00006 2.72739 D40 2.67258 0.00000 0.00000 -0.00005 -0.00005 2.67253 D41 -0.44265 0.00000 0.00000 0.00000 0.00000 -0.44265 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.331197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3231 -DE/DX = 0.0 ! ! R6 R(3,4) 1.514 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1933 -DE/DX = 0.0 ! ! R8 R(4,5) 1.389 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3889 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3847 -DE/DX = 0.0 ! ! R11 R(5,16) 1.4792 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3844 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0808 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.383 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0812 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4782 -DE/DX = 0.0 ! ! R19 R(10,11) 1.2098 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2104 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2097 -DE/DX = 0.0 ! ! R22 R(16,18) 1.2109 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6558 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.5399 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.7311 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9797 -DE/DX = 0.0 ! ! A5 A(20,1,22) 111.0137 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3222 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.0635 -DE/DX = 0.0 ! ! A9 A(2,3,19) 126.7387 -DE/DX = 0.0 ! ! A10 A(4,3,19) 122.1972 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.8862 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3605 -DE/DX = 0.0 ! ! A13 A(5,4,9) 115.6579 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.9739 -DE/DX = 0.0 ! ! A15 A(4,5,16) 120.0309 -DE/DX = 0.0 ! ! A16 A(6,5,16) 116.9891 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2863 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.8677 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.8427 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7303 -DE/DX = 0.0 ! ! A21 A(6,7,14) 120.1333 -DE/DX = 0.0 ! ! A22 A(8,7,14) 120.1363 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.1473 -DE/DX = 0.0 ! ! A24 A(7,8,13) 121.9185 -DE/DX = 0.0 ! ! A25 A(9,8,13) 118.9315 -DE/DX = 0.0 ! ! A26 A(4,9,8) 123.1771 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.7374 -DE/DX = 0.0 ! ! A28 A(8,9,10) 117.0642 -DE/DX = 0.0 ! ! A29 A(9,10,11) 117.2631 -DE/DX = 0.0 ! ! A30 A(9,10,12) 116.9489 -DE/DX = 0.0 ! ! A31 A(11,10,12) 125.7686 -DE/DX = 0.0 ! ! A32 A(5,16,17) 117.5093 -DE/DX = 0.0 ! ! A33 A(5,16,18) 116.9531 -DE/DX = 0.0 ! ! A34 A(17,16,18) 125.5323 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.8603 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -60.5347 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 60.1144 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 177.8878 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) -2.3683 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -76.1653 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 107.5423 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 104.0772 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -72.2152 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -176.8029 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 2.2763 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.3149 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 178.7643 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 175.3191 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -6.4113 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -1.2272 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 177.0424 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.3688 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.2741 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) -177.7367 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 1.6204 -DE/DX = 0.0 ! ! D22 D(4,5,16,17) -19.7882 -DE/DX = 0.0 ! ! D23 D(4,5,16,18) 160.998 -DE/DX = 0.0 ! ! D24 D(6,5,16,17) 159.345 -DE/DX = 0.0 ! ! D25 D(6,5,16,18) -19.8688 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -0.9068 -DE/DX = 0.0 ! ! D27 D(5,6,7,14) 179.219 -DE/DX = 0.0 ! ! D28 D(15,6,7,8) 179.7559 -DE/DX = 0.0 ! ! D29 D(15,6,7,14) -0.1182 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.5459 -DE/DX = 0.0 ! ! D31 D(6,7,8,13) -179.9404 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) 179.3283 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -0.0663 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 1.6741 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -176.6386 -DE/DX = 0.0 ! ! D36 D(13,8,9,4) -178.913 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 2.7742 -DE/DX = 0.0 ! ! D38 D(4,9,10,11) -25.2459 -DE/DX = 0.0 ! ! D39 D(4,9,10,12) 156.2646 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) 153.1278 -DE/DX = 0.0 ! ! D41 D(8,9,10,12) -25.3617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\1 8-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6 -311+G(2d,p) Freq\\11. o,o-dinitromethyl benzoate\\0,1\C,0.0387006574, -0.1601569329,-0.0061643395\O,0.0131238626,-0.1603338821,1.4267620776\ C,1.187049228,0.0680465864,1.9927797228\C,1.0661248864,0.1027564469,3. 5015002832\C,0.5352551735,1.1854965662,4.1908548611\C,0.482576745,1.24 63667509,5.5732102556\C,1.0029670841,0.2013915535,6.3174285312\C,1.550 2839436,-0.8956277139,5.6723669826\C,1.555807082,-0.9305389462,4.28982 12794\N,2.0810823823,-2.1552143325,3.650066679\O,1.6620173859,-2.42843 22469,2.5485637813\O,2.8728528975,-2.8113249845,4.2886510699\H,1.96545 03465,-1.7313777386,6.2183269718\H,0.9804459706,0.2404329876,7.3977425 769\H,0.0440911218,2.1165516023,6.0408835272\N,0.0114452831,2.35191013 73,3.4470967896\O,0.3812387398,2.4980706458,2.3045926826\O,-0.74251990 12,3.0890575992,4.0425228246\O,2.2297234218,0.2271245732,1.4346456172\ H,-0.9813629671,-0.3605994579,-0.317272151\H,0.3715776577,0.8130505664 ,-0.3644509555\H,0.7149361656,-0.9358449616,-0.3618341733\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-869.0476862\RMSD=3.579e-09\RMSF=9.359e-06\ ZeroPoint=0.1503432\Thermal=0.1639659\Dipole=-0.7082578,-0.0486898,1.4 149235\DipoleDeriv=0.2691544,0.0108891,0.0711758,0.0136302,0.2294026,0 .0284374,0.2009667,0.0480951,0.8981593,-0.9981994,-0.1565496,-0.563984 8,-0.1222366,-0.3213266,-0.1516144,-0.4381743,-0.1071969,-1.3962413,1. 7209457,0.2569836,0.4875841,0.1411247,0.579535,0.1561164,0.0499243,0.0 541429,1.6776891,0.0419731,-0.1064494,-0.011854,-0.0030519,0.0690846,- 0.0211847,-0.0050798,-0.0061269,-0.2059341,0.0113762,0.0760392,-0.0532 004,0.0806376,-0.0957318,0.0693514,-0.0238965,0.1055341,-0.0663815,-0. 0327121,-0.0094967,-0.0289346,-0.0338293,0.0168057,-0.0144771,0.071347 5,-0.1279746,0.0109107,-0.1437971,0.0618432,-0.0033976,0.0590887,-0.22 87204,0.012142,-0.0055894,0.0123764,0.1295728,-0.0276545,-0.006822,0.0 244082,-0.0444184,0.0243065,0.0085545,-0.0643806,0.1115143,0.0119693,0 .010947,0.0712509,0.0351638,0.065223,-0.0750379,-0.0544885,0.0189981,- 0.0843556,-0.0646297,0.96809,-0.6074099,0.5161682,-0.60446,1.2734705,0 .1746961,0.5470853,0.2351463,1.3983547,-0.43219,0.1590176,-0.2282413,0 .0575921,-0.5845,-0.2545035,-0.3417738,-0.1309741,-0.9817736,-0.683567 5,0.3843807,-0.365828,0.4772774,-0.7734425,0.2265048,-0.2435258,0.0348 177,-0.610556,0.1384316,0.0012521,-0.0172151,0.0125769,0.1044976,0.005 7985,0.0010838,0.0094059,0.10668,0.1251219,0.0269955,0.0010705,0.02917 32,0.0760448,-0.0011018,0.0007508,-0.0010705,0.0135678,0.1383114,0.001 7402,0.015638,0.0102117,0.1116685,-0.0030423,0.0006549,-0.0068726,0.11 26,0.8790492,-0.6565666,-0.4166983,-0.6536247,1.2857391,-0.1164204,-0. 4236909,-0.1817786,1.4983345,-0.3962241,0.1866749,0.1718798,0.1140279, -0.5458218,0.1826326,0.2872889,0.0721838,-1.052322,-0.6373297,0.424595 ,0.3204719,0.4789403,-0.830634,-0.2316018,0.1793971,-0.0400382,-0.6117 367,-0.9997184,-0.1185106,0.0498043,-0.0742402,-0.3716658,-0.0145524,0 .2923257,0.0257591,-0.8637927,-0.0496844,-0.0281035,-0.0768755,-0.0263 131,0.0848016,-0.0139365,-0.0136132,-0.0040265,0.0137504,0.0642604,-0. 0408056,0.0226958,-0.0219546,-0.0318274,0.0584565,-0.0458825,-0.022484 7,-0.0090393,0.0334163,0.0690521,0.0501692,0.0446251,0.0033516,-0.0457 668,-0.0442162,0.0039238,-0.0091817\Polar=98.9500178,-29.5763336,130.8 273752,4.0394133,1.3015708,156.2558504\PG=C01 [X(C8H6N2O6)]\NImag=0\\0 .64084678,0.00906893,0.60364257,0.01379432,0.00279364,0.45870336,-0.08 680815,-0.00322177,0.00266428,0.44741584,-0.00336535,-0.06703287,-0.00 054346,0.06654748,0.10522439,0.03185965,0.00589291,-0.21067028,0.09746 400,0.02266645,0.47743978,-0.00508623,-0.00213556,-0.03953953,-0.25587 429,-0.03576119,-0.09280296,0.92949569,-0.00208606,0.00213083,-0.00770 086,-0.03570742,-0.07167938,-0.01955901,0.10257950,0.24016172,-0.04680 514,-0.00926195,-0.04328698,-0.06824278,-0.01530558,-0.16787837,-0.174 88479,-0.01444813,0.70355263,-0.00372120,-0.00246174,0.00004971,-0.002 55191,-0.00359256,-0.03868886,-0.06671643,0.01304616,0.00091394,0.2742 9100,-0.00203896,0.00636738,0.00032480,-0.00229926,0.00975794,-0.00789 012,0.00800717,-0.09508941,-0.00329502,-0.18794470,0.55787752,-0.00216 653,-0.00070049,0.00205740,-0.01006442,-0.00253240,-0.03270510,-0.0086 7276,-0.00497715,-0.18948082,-0.00528490,-0.00115442,0.66346456,0.0000 0964,0.00031396,0.00022262,-0.00161824,0.00061734,-0.00151223,0.002162 59,-0.00118688,0.00912514,-0.09722816,0.07598864,0.05621119,0.24122371 ,0.00050496,-0.00038987,-0.00011523,0.00058129,-0.00068360,0.00235329, 0.00257050,0.00889369,-0.01075798,0.07538587,-0.22558835,-0.11257386,- 0.18801027,0.52463158,-0.00038219,0.00081158,-0.00002946,-0.00091141,0 .00121019,-0.00181427,0.01178256,-0.02564947,-0.00907136,0.02533905,-0 .05501778,-0.18546724,-0.05785745,0.06165033,0.70453672,0.00023871,-0. 00013535,-0.00000761,0.00015902,-0.00029173,0.00165818,0.00443731,0.00 505274,-0.00060570,0.01220195,-0.00847596,0.01400209,-0.07804976,0.024 77505,0.03091065,0.26696071,0.00001038,0.00000509,0.00013705,-0.000613 14,0.00042345,-0.00022832,0.00347402,-0.00391142,0.00243409,-0.0106673 3,0.02865543,-0.02848287,0.02669197,-0.11413940,-0.05765712,-0.2492318 7,0.64191086,-0.00018904,0.00002758,-0.00019248,-0.00064597,0.00024175 ,-0.00029697,0.00129093,-0.00238081,0.00336557,0.04063842,-0.07924293, -0.01959936,-0.00043614,0.01206478,-0.33015762,-0.01417871,0.01901773, 0.69209247,0.00001340,-0.00000335,0.00002402,0.00027291,-0.00007222,-0 .00027259,-0.00160506,0.00045973,-0.00028314,-0.01962549,0.03081922,-0 .00158533,0.01380684,-0.01397655,-0.03742785,-0.11058233,0.08935253,-0 .02788114,0.24558711,-0.00011430,0.00000348,-0.00007445,-0.00041981,0. 00018300,0.00005714,0.00099331,-0.00200576,0.00010256,0.03178277,-0.06 579164,0.00335995,-0.01563690,0.03501373,0.07920281,0.09088394,-0.2448 9203,0.05388441,-0.21710946,0.57339604,0.00000132,0.00003521,0.0002422 9,-0.00025243,-0.00011220,-0.00069783,0.00055786,0.00026639,0.00106698 ,-0.00177779,0.00315211,0.00072352,-0.01228395,0.02371209,-0.03055702, -0.06144395,0.12454179,-0.20078128,-0.00229543,0.00161888,0.76784591,0 .00007042,-0.00012157,-0.00005230,-0.00027072,-0.00047224,0.00096918,0 .00368666,0.00489640,0.00180511,0.01514396,-0.01287978,-0.01151942,-0. 00958876,0.00648360,0.01458871,-0.00560315,0.02678295,-0.01387798,-0.1 1275159,0.09579486,0.05773417,0.26284100,0.00024000,0.00026314,-0.0001 0866,0.00044263,0.00049173,0.00171443,0.00464029,-0.00318465,-0.000639 74,-0.01585609,0.03612672,0.02316962,0.00766336,-0.02076680,-0.0300389 9,0.02645246,-0.04656488,0.02933659,0.09520173,-0.25701608,-0.11550542 ,-0.24491215,0.63885293,0.00000356,-0.00007425,0.00004846,0.00036561,- 0.00013271,-0.00102448,-0.00298483,0.00282690,0.00302164,-0.03820889,0 .07474849,-0.03004900,0.01733329,-0.03279007,-0.05928305,0.00847115,-0 .01960913,0.07851821,0.02427612,-0.04462672,-0.18497549,0.01458541,-0. 02564978,0.70260500,0.00038148,0.00006083,-0.00052602,0.00014174,0.000 14334,0.00180335,0.00677054,-0.00349705,-0.00508059,-0.09399925,0.0688 9889,-0.05738363,-0.00850577,0.02852528,0.01504541,-0.00827334,0.00568 247,-0.01614996,0.01189043,-0.01213534,0.01486085,-0.07768698,0.026020 74,0.01112123,0.23737718,-0.00006586,-0.00070882,0.00002125,-0.0006799 7,-0.00125324,-0.00287341,-0.00407784,0.00957858,0.01060574,0.06955869 ,-0.21278463,0.11762289,0.02891944,-0.04925836,-0.02409785,0.00423355, -0.01647395,0.03012889,-0.01018369,0.02762038,-0.02871372,0.02453022,- 0.11181406,-0.02743728,-0.18013586,0.51949826,-0.00051300,-0.00109178, -0.00013719,-0.00028069,-0.00107528,-0.00255018,-0.01013228,0.02454127 ,-0.01527026,-0.02299178,0.06001758,-0.19835161,-0.02000749,0.03387253 ,0.06913824,-0.01261393,0.02713475,-0.06486247,0.03971666,-0.08428035, -0.02080777,-0.02183558,0.04274100,-0.33930305,0.04944995,-0.05171236, 0.72047557,-0.00054673,0.00034987,-0.00112102,-0.00005764,-0.00055205, -0.00025787,-0.00452351,0.00310342,-0.00158483,-0.00585514,0.00942868, 0.00175781,0.00596695,0.00511221,-0.00101488,-0.00151899,0.00040334,-0 .00242812,0.00894038,-0.00041765,-0.00175166,-0.00109740,0.00454432,0. 01482328,-0.08982960,0.01421941,0.00922185,0.53656064,-0.00031813,0.00 047924,0.00104048,-0.00109872,-0.00208775,-0.00457132,-0.00085481,0.00 108010,0.00844920,0.01523589,-0.02976727,-0.00768870,0.00220669,0.0017 4171,0.00647387,-0.00067518,0.00018361,0.00100555,0.00062831,0.0054985 3,0.00309854,-0.00071667,-0.00208317,-0.02200413,0.01902689,-0.1287013 1,-0.00917672,-0.21091635,0.59680063,-0.00106344,0.00109294,-0.0011907 1,0.00007297,-0.00327493,-0.00281888,-0.00544830,0.01273507,0.00928994 ,-0.00134724,0.00507307,0.01821484,-0.00482192,0.00695044,0.00086402,- 0.00093769,0.00251314,-0.00350278,-0.00163555,0.00087342,-0.00816039,0 .01398678,-0.03468134,-0.01321292,0.00869839,-0.00765982,-0.11766683,0 .28771269,0.03906359,0.86863588,0.00014532,0.00001360,0.00102303,0.000 30048,0.00287516,-0.00061451,-0.00326222,-0.00183413,0.00083342,-0.001 08629,0.00393230,0.00093799,0.00022880,-0.00181689,-0.00105222,0.00022 888,-0.00025463,0.00146608,-0.00137994,0.00062732,0.00026717,0.0020632 9,0.00046230,-0.00157791,0.01975758,0.00298149,0.00021593,-0.14496600, -0.01955627,-0.14407288,0.14817717,0.00001760,-0.00038385,-0.00083993, 0.00182034,-0.00031135,0.00226603,-0.00198731,-0.00414454,-0.00303368, -0.00057331,-0.00137258,-0.00080961,-0.00077243,0.00064131,-0.00006764 ,-0.00000118,0.00012946,-0.00129577,0.00075404,-0.00066141,-0.00251741 ,0.00265091,-0.00642785,0.00251777,-0.00552933,-0.00486982,-0.04882333 ,-0.01656097,-0.16081617,-0.12998500,0.00716500,0.14108904,0.00073251, -0.00067171,0.00118293,-0.00093595,0.00344232,0.00168812,0.00392853,-0 .00605779,-0.00868816,-0.00222957,0.00309066,-0.00304454,0.00197016,-0 .00140316,-0.00062966,-0.00007323,-0.00017671,-0.00014804,0.00224037,- 0.00058341,-0.00062725,0.00169475,-0.00420149,0.00182839,-0.01028070,- 0.03276221,-0.03839915,-0.14597204,-0.13174512,-0.51169061,0.22589256, 0.13948943,0.62655988,0.00030080,-0.00025014,0.00089469,-0.00024598,0. 00089107,-0.00064553,0.00073554,-0.00362089,0.00027289,0.00039120,0.00 266528,0.00484365,-0.00046860,0.00049204,-0.00098085,0.00004900,0.0000 0688,0.00035434,-0.00079385,0.00088814,0.00023540,-0.00031013,0.000179 88,-0.00388034,-0.01182061,0.03929294,-0.01326860,-0.29909713,0.196344 83,-0.15598401,-0.02166769,0.01254758,-0.07234443,0.33403429,-0.000052 79,-0.00008343,-0.00090332,0.00040632,-0.00008427,0.00200868,0.0013757 5,0.00136357,-0.00357219,0.00178012,-0.00052429,-0.00544171,-0.0004003 8,-0.00262761,-0.00046214,0.00045768,-0.00098734,0.00089359,-0.0007469 5,0.00022361,-0.00015015,0.00343147,-0.00311082,0.00194359,0.04441666, -0.03155958,0.01651037,0.19602917,-0.27957943,0.11430389,0.00593470,0. 04136647,0.02474198,-0.25341826,0.27866805,0.00040049,-0.00037322,0.00 059306,0.00022997,0.00169799,0.00061119,-0.00016169,-0.00462224,-0.003 31539,0.00039616,-0.00064942,-0.00082763,0.00126701,-0.00132805,0.0001 7345,0.00039457,-0.00115955,0.00064237,-0.00023209,0.00067279,0.002636 02,0.00284194,-0.00328540,-0.00839907,-0.00359978,0.00113019,0.0181965 4,-0.15776069,0.11713191,-0.23216437,-0.08389272,0.03985246,-0.0733639 5,0.23861748,-0.14875842,0.29184203,0.00000386,0.00002817,-0.00000347, -0.00002835,0.00005397,0.00015834,0.00043186,-0.00010852,-0.00018619,0 .00428809,0.00172119,0.00066799,-0.00017429,-0.00045229,0.00038261,0.0 0529038,0.00412483,0.00142502,0.00118175,0.00809432,-0.00604266,-0.085 23482,0.09108438,-0.05855721,0.00606419,-0.00079829,-0.00056518,-0.003 82261,-0.00034164,0.00076426,-0.00015993,-0.00033933,-0.00157013,-0.00 081234,0.00159074,0.00204661,0.07740209,-0.00001254,0.00000640,0.00005 024,-0.00006599,-0.00006982,-0.00011709,0.00000838,0.00051222,0.000162 53,0.00171289,0.00178829,-0.00125364,-0.00019375,-0.00004606,-0.001444 60,0.00427384,-0.00106900,-0.00209351,0.00781885,-0.01052765,0.0126711 8,0.09077006,-0.22646177,0.11634652,0.00067853,0.00458969,-0.00023695, -0.00193586,-0.00060822,0.00044880,0.00043691,0.00014625,-0.00010094,0 .00121553,-0.00220145,-0.00275968,-0.10255366,0.23501924,-0.00005912,- 0.00006640,0.00005360,-0.00013806,-0.00016958,-0.00056070,-0.00079681, 0.00146409,0.00110125,0.00041099,-0.00077521,-0.00572267,0.00056591,-0 .00111163,-0.00090366,0.00163155,-0.00329945,-0.00097339,0.00612836,-0 .01253701,0.01355007,-0.05742205,0.11394757,-0.13652888,-0.01181279,0. 02414933,-0.01059181,-0.00313419,0.00290745,-0.00179254,0.00097107,-0. 00000802,0.00144505,0.00149610,-0.00182954,0.00147105,0.06169683,-0.12 244277,0.13880317,-0.00001728,0.00002056,-0.00000332,-0.00001565,0.000 00475,-0.00015505,-0.00053851,-0.00029906,-0.00007848,-0.00107596,0.00 002676,-0.00002482,0.00500604,0.00464392,-0.00108005,0.00412333,-0.000 72857,-0.01245617,-0.04331167,0.00887692,0.00562626,0.00365403,0.00003 425,0.01295083,0.00489225,0.00464444,0.00101583,0.00054408,-0.00036025 ,0.00075232,-0.00025392,0.00039742,0.00027891,-0.00010701,0.00020682,- 0.00008052,-0.00309832,-0.00206813,-0.00025530,0.03323302,-0.00000987, -0.00001143,-0.00000850,-0.00005066,0.00004649,-0.00008522,-0.00019071 ,-0.00023934,-0.00004175,0.00025802,-0.00149233,0.00009492,0.00467114, -0.00154200,0.00198575,-0.00067734,0.00495376,0.02514338,0.00881386,-0 .05648198,-0.01015240,0.00040773,0.00314574,-0.02624860,0.00474129,-0. 00190347,-0.00159907,-0.00016019,0.00084908,-0.00128172,-0.00008379,-0 .00059901,-0.00040147,0.00008128,-0.00015340,0.00020945,-0.00201975,-0 .00004754,0.00054524,-0.01346210,0.05332700,0.00000796,-0.00000120,-0. 00000799,0.00002023,-0.00000054,0.00006104,-0.00004244,-0.00001697,-0. 00014788,-0.00002854,0.00008994,0.00051021,-0.00121464,0.00234845,0.00 055689,0.00107415,-0.00204623,-0.01091547,0.00561859,-0.01008203,-0.34 583499,-0.00047359,0.00095824,-0.00867197,0.00099275,-0.00198896,0.000 96563,-0.00025879,0.00056274,-0.00026846,0.00003373,-0.00023305,-0.000 20275,0.00008735,-0.00014538,0.00004963,-0.00001074,0.00003178,0.00056 819,-0.00599770,0.01080627,0.36318991,0.00000500,-0.00002119,0.0000257 3,-0.00013268,-0.00001271,-0.00009826,0.00055268,-0.00011009,0.0001830 2,0.00428324,0.00138776,-0.00039338,0.00537715,0.00049189,0.00158819,- 0.09100576,0.10027259,0.05273677,0.00138279,0.00780929,0.00501591,0.00 544143,0.00403002,-0.00131309,-0.00023601,-0.00052653,-0.00049305,-0.0 0089734,0.00009882,0.00029133,0.00007243,-0.00005723,-0.00027794,0.000 05016,-0.00007022,0.00002953,-0.00038524,0.00002855,0.00026693,-0.0031 8623,-0.00204361,0.00002021,0.08353024,0.00001117,-0.00000325,-0.00003 912,0.00005946,-0.00009133,0.00012783,0.00011256,0.00041203,-0.0001638 7,0.00158266,0.00180796,0.00087098,0.00123738,0.00332701,-0.00073162,0 .09986624,-0.24177872,-0.10551306,0.00803870,-0.01058561,-0.01051443,0 .00412867,-0.00060897,0.00224261,-0.00031435,0.00011150,0.00133050,-0. 00004260,-0.00060240,-0.00000538,-0.00007033,0.00010456,-0.00004872,-0 .00010603,0.00016496,-0.00014086,0.00002220,-0.00050406,-0.00056388,-0 .00211357,-0.00010489,-0.00008461,-0.11220030,0.25132748,-0.00005815,0 .00002159,0.00004474,-0.00028043,0.00016091,-0.00045751,0.00047443,-0. 00153001,0.00136525,0.00004233,0.00037428,-0.00595125,0.01254790,-0.02 511101,-0.00817360,0.05194088,-0.10302974,-0.11605009,-0.00730063,0.01 456335,0.01327650,-0.00166573,0.00337695,-0.00149701,-0.00054038,0.001 00996,-0.00107646,-0.00017874,-0.00002750,-0.00027161,0.00008959,-0.00 000821,0.00019005,0.00007278,-0.00000875,0.00019720,-0.00028404,0.0006 4917,0.00051940,0.00025797,-0.00055364,0.00063094,-0.05566901,0.110446 53,0.11712657,0.00030800,0.00042793,0.00157467,-0.00068977,-0.00266989 ,-0.00277138,-0.00382223,0.00310913,0.00015756,-0.00614348,0.00962225, -0.00365495,-0.09090433,0.01406829,-0.00711842,-0.00019994,0.00163989, -0.01464503,0.00870781,-0.00013690,0.00244406,-0.00165965,0.00058827,0 .00229598,0.00582315,0.00525159,0.00132860,0.00050352,0.00160844,-0.00 051012,0.00011617,-0.00067254,0.00021047,0.00022120,-0.00101100,0.0000 8298,-0.00091025,-0.00003765,0.00015729,0.00059466,-0.00020310,0.00031 955,-0.00390447,-0.00162677,0.00295594,0.50376155,-0.00038318,0.000432 94,-0.00143662,0.00184432,-0.00144983,0.00329074,-0.00290518,-0.000931 65,-0.00840819,0.01480687,-0.02926217,0.01121398,0.01648469,-0.1235541 0,0.00919430,-0.00175108,0.00114913,0.02211102,0.00094355,0.00568033,- 0.00393842,-0.00047087,-0.00032270,-0.00148047,0.00331861,0.00070837,- 0.00630476,0.00167236,-0.00214802,-0.00125291,-0.00022403,0.00121524,0 .00123677,-0.00066766,0.00087294,0.00059521,0.00000705,-0.00061969,0.0 0002200,-0.00034960,0.00088076,-0.00065178,-0.00051357,-0.00104936,-0. 00305906,-0.23725814,0.59591327,-0.00074045,-0.00164302,-0.00182255,-0 .00310020,0.00565163,-0.00279769,0.00609859,-0.01220212,0.01161872,-0. 00105887,-0.00048845,0.01768026,-0.00767671,0.00808925,-0.11859714,-0. 01410247,0.03325396,-0.01832102,0.00227840,-0.00220229,-0.00767697,0.0 0095895,-0.00269056,-0.00310461,0.00455984,-0.00700957,0.00219533,0.00 051520,0.00226942,0.00643169,-0.00041570,-0.00086267,-0.00380871,0.000 28356,-0.00158028,-0.00181448,-0.00027720,0.00001751,-0.00029868,-0.00 065659,0.00122612,-0.00035278,-0.00053619,-0.00056275,-0.00174061,-0.2 4702822,0.00510645,0.89237739,-0.00018744,-0.00009947,-0.00006920,0.00 215131,-0.00122101,0.00035717,-0.00482132,-0.00097669,-0.00025754,-0.0 0108858,0.00342717,-0.00079694,0.02024856,0.00305581,-0.00226510,0.001 83658,0.00115898,0.00126614,-0.00124110,0.00021935,-0.00051568,0.00025 988,-0.00021090,-0.00114271,0.00006266,-0.00152955,0.00085475,0.000183 83,-0.00022461,0.00037378,-0.00002936,0.00017255,-0.00029823,-0.000162 81,0.00018972,-0.00012677,0.00007357,-0.00006720,-0.00008242,-0.000289 90,-0.00005993,-0.00005157,-0.00004013,0.00041725,-0.00097002,-0.13281 349,0.00127856,0.12723761,0.12880772,0.00021298,-0.00050233,0.00180815 ,-0.00039448,-0.00662264,-0.00364310,0.00058747,-0.00274812,0.00253398 ,-0.00037345,-0.00152440,0.00061690,-0.00309498,0.00280946,0.04421151, 0.00292592,-0.00589460,-0.00165474,0.00013432,-0.00034369,0.00247862,0 .00001949,0.00019894,0.00105467,-0.00086482,0.00076488,0.00008107,-0.0 0066472,0.00104063,0.00032425,0.00013538,-0.00041748,-0.00024554,0.000 43200,-0.00057782,-0.00004007,-0.00002608,0.00009785,0.00002319,0.0002 8960,-0.00056558,0.00027193,-0.00008411,0.00016567,0.00020832,0.003349 28,-0.13688895,0.08667721,-0.02339298,0.11987868,0.00052306,0.00101969 ,0.00178691,0.00221623,-0.00677982,0.00153559,-0.00321140,0.00581423,- 0.00983667,0.00229242,-0.00355138,-0.00271208,0.00865381,0.02788787,-0 .04712605,-0.00194553,0.00517240,0.00189285,-0.00210990,0.00093553,-0. 00111406,0.00019964,0.00000404,-0.00040169,-0.00160573,0.00134579,-0.0 0077980,-0.00023576,-0.00184515,-0.00366319,0.00029146,0.00060738,0.00 253702,0.00013921,0.00062807,0.00119447,0.00023244,0.00005335,0.000195 31,-0.00032418,0.00045679,-0.00027700,0.00136808,-0.00005317,0.0016688 1,0.12732184,0.08748627,-0.54355005,-0.20266912,-0.07765542,0.66599015 ,-0.00035297,-0.00033302,-0.00123595,0.00047838,0.00219919,0.00135432, 0.00093836,-0.00357514,-0.00005690,0.00089577,0.00226541,-0.00482184,- 0.00973798,0.03993597,0.00960818,-0.00014346,0.00056533,0.00382286,-0. 00081898,0.00081435,-0.00030933,0.00007527,0.00000230,-0.00027274,-0.0 0065205,0.00053149,0.00073731,0.00020938,-0.00067213,-0.00026229,-0.00 012995,0.00043064,-0.00017091,-0.00060243,0.00084966,-0.00010389,0.000 04561,-0.00010888,-0.00007023,-0.00008714,0.00008501,-0.00009602,-0.00 082357,0.00109452,-0.00174804,-0.27793033,0.20478926,0.13342101,-0.014 05883,0.01962572,0.06832838,0.30287345,0.00019831,0.00017042,0.0009620 8,-0.00121414,-0.00063253,-0.00173846,0.00155191,0.00251582,0.00317071 ,0.00151576,0.00015034,0.00587825,0.04415048,-0.03588005,-0.01258337,0 .00315098,-0.00278146,-0.00238321,-0.00057536,0.00003120,0.00018415,0. 00042237,-0.00093014,-0.00073483,-0.00040192,-0.00254121,0.00057546,-0 .00107070,0.00095094,0.00126285,0.00018331,-0.00065227,-0.00039116,0.0 0089363,-0.00101377,-0.00016015,-0.00006077,0.00016249,0.00002120,0.00 019801,-0.00014204,0.00016223,0.00138536,-0.00203301,0.00217051,0.2046 3499,-0.30975087,-0.11710773,0.01433464,0.03206306,-0.03802398,-0.2695 2842,0.32117186,0.00028846,0.00063748,0.00051416,0.00032955,-0.0018730 0,0.00078594,-0.00019738,0.00463045,-0.00424175,-0.00041907,0.00070061 ,-0.00125381,0.00004842,0.00272444,0.01914029,-0.00303037,0.00352164,- 0.00910274,0.00011111,-0.00042000,0.00276145,-0.00045968,0.00135967,0. 00058567,-0.00127214,0.00151548,0.00000901,-0.00011196,-0.00092469,-0. 00191796,0.00013616,0.00022349,0.00129169,0.00007297,0.00032472,0.0005 7654,-0.00003101,0.00016137,0.00020404,0.00005672,-0.00019141,0.000051 83,-0.00247763,0.00330565,0.00096009,0.13589176,-0.11952498,-0.2197432 5,0.07952145,-0.05448434,-0.07217449,-0.20812972,0.16041121,0.27934148 ,0.00010495,0.00112252,0.01849939,-0.10942452,-0.02397753,-0.00202014, -0.60698546,-0.07992574,0.28739324,-0.01237320,-0.00472335,0.02762459, 0.00220261,-0.00240164,0.00082287,-0.00016025,0.00132445,-0.00009543,0 .00032934,-0.00080913,-0.00008694,0.00096967,-0.00063063,0.00171894,-0 .00207983,0.00384903,0.00021528,-0.00080072,0.00064871,0.00326315,0.00 186649,0.00057649,-0.00290088,0.00038927,-0.00102955,-0.00025624,-0.00 015980,0.00009649,0.00044613,-0.00006462,-0.00009739,0.00000358,-0.000 09058,-0.00009468,0.00030529,-0.00087882,-0.00058368,-0.00014598,0.001 15651,0.00119091,0.00071977,-0.00027463,0.00026973,-0.00020922,0.72704 824,0.00100344,-0.00596066,0.00303845,-0.02458845,0.02402704,-0.000079 95,-0.07880083,-0.08372165,0.04201560,-0.00531460,0.02109287,0.0027255 4,0.00035119,-0.00261946,0.00306803,-0.00085236,0.00110396,0.00069848, -0.00029157,0.00065572,-0.00016418,-0.00075729,0.00021046,-0.00088829, 0.00134684,-0.00102273,-0.00253428,-0.00250682,-0.00233645,-0.00652821 ,-0.00073847,-0.00411789,0.00705941,0.00214534,-0.00013701,0.00201599, -0.00003091,-0.00016946,-0.00027971,0.00003838,0.00007956,0.00002020,0 .00013365,-0.00006079,0.00035352,-0.00057178,-0.00100176,0.00404210,0. 00343732,-0.00134711,-0.00385148,0.00096749,-0.00078316,-0.00204272,0. 10549974,0.05513299,-0.00280297,-0.00080687,-0.00171815,-0.00266138,0. 00033367,0.03319825,0.29160235,0.04257136,-0.27933029,0.04380302,0.004 84865,-0.02663712,-0.00189660,0.00317892,-0.00258890,-0.00133671,-0.00 193184,-0.00155502,0.00064769,-0.00046797,-0.00078179,-0.00212643,-0.0 0003527,-0.00003225,0.00144854,-0.00286859,-0.00101866,0.00188402,-0.0 0319579,-0.00438492,-0.00029390,0.00275814,0.00323531,-0.00037657,0.00 127766,0.00138638,0.00013247,-0.00011777,-0.00044517,0.00018905,0.0001 0439,0.00008378,-0.00024578,0.00007020,-0.00066656,0.00116749,0.004886 56,-0.00570514,-0.00044982,-0.00162184,0.00401225,0.00001428,-0.001551 81,0.00173145,-0.32858087,-0.04765281,0.27615628,-0.30735410,-0.049890 30,-0.07501686,0.00445613,0.00082756,0.00075370,0.00003850,0.00007076, 0.00217008,0.00015173,-0.00001487,0.00014575,-0.00002021,0.00000362,-0 .00002329,-0.00001360,-0.00001365,-0.00000724,0.00000749,0.00000092,-0 .00001441,-0.00001216,-0.00000942,0.00000030,-0.00000840,-0.00001527,0 .00001215,0.00009936,-0.00006465,0.00010600,0.00000093,0.00007107,-0.0 0009793,-0.00006803,0.00005276,-0.00004006,0.00000080,-0.00000326,-0.0 0000063,-0.00000029,-0.00000039,0.00000018,-0.00000261,0.00000291,-0.0 0000357,-0.00010093,0.00010274,0.00008124,0.00006065,-0.00005677,-0.00 007962,0.00007828,-0.00007843,-0.00004729,0.00049034,-0.00005745,-0.00 160266,0.32289978,-0.04991848,-0.06369412,-0.01515230,0.00066719,0.000 08442,-0.00001688,0.00015771,0.00005152,0.00047216,-0.00003370,0.00029 079,-0.00001292,-0.00002640,-0.00002441,0.00003318,-0.00000894,0.00000 055,-0.00000539,0.00000449,-0.00000459,0.00000016,-0.00001124,0.000013 74,0.00000038,0.00003381,-0.00003440,-0.00005970,0.00000769,0.00001048 ,0.00002795,-0.00003591,-0.00001890,-0.00000714,0.00000384,-0.00000747 ,-0.00000394,0.00000227,0.00000064,-0.00000398,0.00000101,-0.00000009, 0.00000033,-0.00000502,0.00000036,-0.00000148,-0.00014354,0.00006665,0 .00001283,0.00007452,0.00001386,-0.00000351,0.00011787,-0.00006919,-0. 00004863,0.00000783,0.00059043,-0.00022542,0.05425280,0.05820382,-0.06 027026,-0.01218042,-0.06339108,-0.04068003,-0.00798697,-0.02615350,0.0 0556432,0.00087177,-0.00636029,-0.00146434,-0.00025379,-0.00062491,-0. 00004526,0.00016909,-0.00010126,0.00009625,-0.00002052,-0.00005757,0.0 0000014,-0.00002185,-0.00003680,0.00004263,0.00012420,-0.00003676,0.00 013002,-0.00014466,-0.00024186,-0.00002005,-0.00024764,-0.00015760,-0. 00001691,0.00014599,0.00010052,-0.00002469,0.00009275,0.00004511,0.000 00312,-0.00000960,-0.00003780,-0.00000971,-0.00000619,0.00000270,-0.00 000676,0.00000794,-0.00003359,-0.00022258,0.00019533,-0.00014557,0.000 04722,-0.00017527,0.00010836,0.00010750,-0.00009689,0.00004547,-0.0007 6124,-0.00011811,0.00266157,0.07921659,0.01604097,0.08496662,-0.079317 12,-0.07772493,0.02609393,-0.00000056,0.00129535,0.00115337,0.00229469 ,0.00156937,-0.00254954,0.00000889,-0.00052354,0.00010057,0.00004364,0 .00004825,-0.00007265,0.00002886,-0.00000993,0.00002610,-0.00001800,0. 00002326,0.00001794,0.00002712,-0.00000605,-0.00002464,-0.00004108,0.0 0004254,0.00007108,0.00000684,0.00000998,0.00001655,0.00000319,-0.0000 1963,0.00002359,-0.00002271,0.00001227,-0.00002711,-0.00000184,0.00000 117,0.00000701,-0.00000226,0.00000191,-0.00000324,0.00000893,-0.000003 64,0.00000585,-0.00006643,-0.00011966,0.00033494,-0.00011007,0.0000727 5,-0.00016479,0.00001182,0.00002596,-0.00007989,-0.00073023,-0.0000850 7,0.00111061,-0.00592558,-0.02671175,0.00960211,0.07663239,-0.07586359 ,-0.27905832,0.07721100,0.00232689,0.00709004,0.00263553,-0.00253963,0 .00020260,-0.00022412,0.00029376,-0.00045132,0.00012351,-0.00001288,0. 00005232,-0.00008078,0.00002226,-0.00004372,-0.00001306,0.00000388,-0. 00001001,-0.00000019,-0.00001323,0.00000769,0.00000864,-0.00000221,0.0 0001096,0.00005191,-0.00009538,-0.00005723,-0.00021504,0.00002643,0.00 018413,0.00011593,0.00007774,-0.00003359,0.00010911,0.00000026,-0.0000 0162,-0.00000631,0.00000017,0.00000003,0.00000137,-0.00000065,0.000002 38,-0.00001952,0.00013430,0.00013282,-0.00034382,0.00005675,0.00020993 ,0.00055459,-0.00013140,0.00002540,0.00012754,0.00045162,0.00030100,-0 .00140052,0.00011159,-0.00218896,-0.00013968,0.08341022,0.29197788,0.0 2207650,0.06734353,-0.07211110,0.00629817,0.03215528,-0.03279347,0.008 51158,0.00334573,0.00121695,0.00009379,-0.00127248,-0.00002252,-0.0001 4690,0.00017930,-0.00009956,0.00009893,-0.00007242,-0.00005997,0.00002 105,-0.00003690,-0.00003396,0.00005614,-0.00001340,0.00001846,0.000063 37,0.00000291,0.00021655,0.00006190,-0.00016615,0.00008337,-0.00018349 ,0.00017888,-0.00007991,-0.00006104,0.00011844,-0.00005461,-0.00000458 ,-0.00000484,-0.00000513,-0.00000308,-0.00000804,0.00000626,-0.0000111 7,0.00001742,-0.00005556,0.00023195,0.00044769,-0.00099692,0.00005677, -0.00041674,0.00083825,-0.00026110,0.00005399,0.00044329,-0.00298855,- 0.00026996,0.00112070,-0.00114264,-0.00869223,0.00471148,-0.02866606,- 0.08464490,0.09213013,-0.15903715,0.12499203,0.05270887,0.00234266,-0. 00346674,0.00230813,0.00169084,-0.00095953,-0.00223878,-0.00019074,0.0 0070969,0.00007728,0.00001957,-0.00002090,0.00011811,-0.00000414,0.000 02849,-0.00003575,0.00000776,-0.00002924,0.00001328,-0.00001736,0.0000 3829,0.00001667,-0.00002827,-0.00004199,-0.00013783,-0.00000217,-0.000 00916,0.00004522,-0.00002542,-0.00009038,0.00018011,0.00000786,-0.0000 0467,-0.00002518,0.00000559,0.00000570,-0.00000656,0.00000133,-0.00000 141,-0.00000101,0.00000058,-0.00000147,0.00000579,-0.00001195,-0.00002 135,-0.00003079,0.00000178,-0.00002343,0.00005970,0.00000598,0.0000142 7,0.00000875,-0.00053474,-0.00032779,0.00037415,-0.01477807,0.02156397 ,0.00871194,0.00716952,-0.00825688,-0.00410155,0.16337653,0.12296132,- 0.19567253,-0.06046468,-0.00434211,0.00467011,-0.00221013,0.00319448,0 .00075323,-0.00079436,-0.00014196,-0.00026685,-0.00004877,0.00003858,0 .00000926,-0.00001019,0.00000633,0.00002124,0.00002872,-0.00001408,0.0 0001443,0.00000941,0.00003632,-0.00001920,-0.00001331,-0.00001328,0.00 004298,0.00003814,0.00005284,0.00015245,0.00021494,-0.00015945,-0.0000 8334,-0.00037993,-0.00009501,0.00002170,-0.00013410,0.00000186,0.00000 326,0.00001342,-0.00000174,0.00000066,-0.00000273,0.00000729,-0.000001 51,0.00001381,-0.00010306,-0.00007334,0.00034677,-0.00004029,0.0001897 7,-0.00020207,0.00007478,-0.00003182,-0.00013400,-0.00076422,0.0000841 2,0.00184694,-0.00529226,0.00671488,0.00375357,0.01869116,-0.01835238, -0.00824511,-0.13409752,0.20182288,0.04536246,-0.05280482,-0.07066896, 0.01853276,-0.02777374,-0.03210067,0.00906402,0.00007732,0.00130929,-0 .00047999,0.00117079,-0.00020113,-0.00004615,0.00001021,0.00019026,-0. 00000250,-0.00001263,0.00006479,-0.00003885,0.00006216,-0.00001715,-0. 00003067,0.00011774,-0.00010559,0.00007803,-0.00026399,-0.00013975,-0. 00014614,-0.00040985,-0.00065598,-0.00003795,0.00044475,0.00062377,0.0 0019563,0.00000813,0.00032446,0.00002273,-0.00001105,-0.00005069,-0.00 000295,0.00000567,0.00000227,-0.00000343,0.00000181,-0.00000570,-0.000 18946,0.00027090,0.00017279,-0.00001979,-0.00035274,-0.00012487,0.0001 4510,-0.00008105,-0.00000841,-0.00296677,-0.00062761,0.00127801,-0.004 40981,0.00764556,0.00473676,-0.00697574,0.00614879,0.00552728,-0.05805 055,0.06637367,0.08984923\\-0.00000237,0.00000984,0.00001144,0.0000181 3,0.00000772,0.00000123,-0.00001478,-0.00000336,-0.00002587,0.00000323 ,-0.00001091,-0.00000350,0.00000609,-0.00000718,0.00002204,0.00000121, -0.00000027,0.00000106,0.00000510,-0.00000314,-0.00000156,0.00001054,- 0.00001017,-0.00001261,-0.00000021,0.00000373,0.00001639,-0.00000654,0 .00000813,-0.00000196,0.00000410,0.00000099,-0.00001162,0.00001416,0.0 0000241,-0.00000352,0.00000834,-0.00000367,-0.00000605,0.00000741,-0.0 0000826,-0.00000127,0.00000177,-0.00000732,0.00000235,-0.00001117,-0.0 0000338,-0.00001894,-0.00001388,0.00001293,0.00002836,-0.00000022,-0.0 0000170,0.00000224,-0.00001189,0.00000759,-0.00000334,-0.00000536,0.00 000071,0.00000188,-0.00001071,0.00000202,0.00000075,-0.00000294,0.0000 0329,0.00000252\\\@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 7 hours 23 minutes 48.7 seconds. File lengths (MBytes): RWF= 430 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:16:09 2017.