Gaussian 09 GINC-KIMIK2030 CBGUSER 000291923 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2272999999998 0 1 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23115.inp" -scrdir="/scratch/" chk=000291923.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 24 24 23 24 9 10 9 10 11 11 12 15 25 13 14 18 13 14 16 17 19 20 18 26 18 27 21 28 22 29 23 30 23 31 32 33 34 1.7519 1.8009 1.2168 1.2147 1.2149 1.2314 1.2182 1.218 1.3542 1.4497 1.0526 1.4797 1.4608 1.4701 1.446 1.4525 1.3875 1.3997 1.406 1.4029 1.4095 1.1063 1.3983 1.1086 1.3937 1.0912 1.397 1.0904 1.4038 1.0935 1.3974 1.0906 1.0972 1.0958 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 23 12 12 15 2 2 4 3 3 5 6 6 7 8 8 13 9 9 12 10 10 12 8 8 19 13 13 18 14 14 18 11 11 16 15 15 21 15 15 22 19 19 23 20 20 23 1 1 21 1 1 1 32 32 33 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 15 25 25 4 13 13 5 14 14 7 18 18 13 14 14 12 16 16 12 17 17 19 20 20 18 26 26 18 27 27 16 17 17 21 28 28 22 29 29 23 30 30 23 31 31 21 22 22 32 33 34 33 34 34 106.0451 126.5983 119.0788 114.3112 125.8797 116.7129 117.3608 123.9203 118.0834 117.9962 125.6426 117.154 117.2032 124.3688 119.7074 115.7921 122.4793 115.9748 121.4151 122.6203 116.7133 120.6638 118.7462 119.7179 121.4163 120.0264 120.6643 119.2943 120.4535 119.845 119.7012 119.6766 120.0673 120.2196 118.998 120.6958 120.2941 119.0773 120.8859 120.0366 119.7873 119.4893 120.7199 119.7708 118.9702 121.259 115.0734 123.9659 120.9494 112.4785 112.5972 107.0791 109.1986 107.4931 107.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 24 24 23 23 23 15 15 25 25 12 12 25 25 2 2 4 4 3 3 5 5 6 6 7 7 8 8 14 14 8 8 13 13 9 9 12 12 10 10 12 12 8 8 20 20 8 8 19 19 13 13 26 26 14 14 27 27 15 15 28 28 15 15 29 29 19 19 30 30 20 20 31 31 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 32 33 34 13 14 13 14 19 20 19 20 12 16 12 16 12 17 12 17 16 17 16 17 9 16 9 16 10 17 10 17 18 26 18 26 18 27 18 27 21 28 21 28 22 29 22 29 11 17 11 17 11 16 11 16 23 30 23 30 23 31 23 31 1 22 1 22 1 21 1 21 -167.7677 13.447 55.725 -68.1712 173.5935 -5.6773 169.9698 173.0086 -11.3443 121.5629 -62.3566 -57.177 118.9036 141.1206 -42.9862 -41.2173 134.6759 175.7333 -4.8482 -4.2614 175.1572 0.7561 178.561 -179.3972 -1.5923 -22.1232 162.2033 162.0756 -13.5978 14.8613 -164.5348 -169.1286 11.4752 -169.3925 9.1896 6.548 -174.8699 178.1539 -2.0163 -2.4154 177.4144 176.3529 -4.9078 0.3417 179.081 -176.3422 3.5329 -0.3691 179.5059 -178.9037 3.2948 2.4948 -175.3067 176.8842 -5.323 -2.9459 174.847 -0.1077 179.2097 -178.8522 0.4652 0.1621 -179.8729 -179.7141 0.2509 -178.9181 -0.0929 1.773 -179.4017 178.7824 0.0654 -1.1818 -179.8988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 173 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73686 LenC2= 11641 LenP2D= 36909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00573 0.00755 0.00771 0.00957 0.01214 0.01531 0.01543 0.01604 0.01670 0.01770 0.01889 0.01945 0.02006 0.02041 0.02055 0.02073 0.02101 0.02102 0.02106 0.02114 0.02128 0.02136 0.02284 0.03381 0.05093 0.09145 0.09630 0.09706 0.09814 0.10574 0.14706 0.15694 0.15977 0.15992 0.15996 0.15999 0.16002 0.16023 0.16106 0.16537 0.20015 0.21867 0.22320 0.22527 0.23209 0.23475 0.23507 0.24046 0.24648 0.24737 0.24958 0.24984 0.25001 0.25009 0.25041 0.25155 0.25172 0.25879 0.27775 0.29851 0.32232 0.32780 0.33008 0.33241 0.33672 0.34035 0.34224 0.34423 0.34666 0.34764 0.34818 0.34907 0.35653 0.36575 0.37812 0.39875 0.41413 0.41748 0.42672 0.43542 0.44931 0.45092 0.45467 0.45765 0.46852 0.47151 0.49103 0.59295 0.67994 0.82742 0.94784 0.95519 0.96321 0.97663 0.98156 RFO step: Lambda=-1.03606081D-07. 1 2 0.00121632 0.00000062 0.00000049 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44326 3.54628 2.44153 2.42978 2.43760 2.48631 2.44317 2.44090 2.58579 2.69172 1.97154 2.79878 2.77415 2.78545 2.73959 2.75904 2.63872 2.65471 2.68342 2.67927 2.66620 2.06665 2.64970 2.06621 2.65143 2.06966 2.65828 2.06992 2.68690 2.06954 2.67797 2.06650 2.08027 2.08043 2.07972 1.79362 2.27085 1.95291 2.05262 2.17608 2.05532 2.05134 2.13138 2.08297 2.06883 2.17469 2.05175 2.05674 2.18548 2.10048 1.99675 2.11919 2.01109 2.14634 2.12727 2.02092 2.13470 2.05824 2.13643 2.08373 2.08122 2.09956 2.10146 2.08599 2.09152 2.10562 2.08301 2.08693 2.11260 2.09906 2.09155 2.09228 2.09859 2.10761 2.07663 2.10243 2.08636 2.09435 2.10277 2.06810 2.11227 2.03379 2.16994 2.07942 1.93094 1.93405 1.83505 1.94009 1.91065 1.91005 -3.11058 0.03906 1.05729 -1.10280 3.11840 -0.34869 2.75768 2.92329 -0.25353 2.63492 -0.61243 -0.64323 2.39260 2.60754 -0.65352 -0.56495 2.45717 -3.01869 0.09745 0.12446 -3.04259 0.03580 3.13945 -3.10944 -0.00579 -0.30327 2.96721 2.87171 -0.14100 0.11646 -2.99802 -3.05674 0.11197 -2.94706 0.14794 0.07299 -3.11519 -3.13241 -0.00299 -0.01638 3.11304 3.06442 -0.10320 0.02529 3.14086 -3.06284 0.04995 -0.02850 3.08429 3.13775 0.03467 0.04280 -3.06028 3.11835 -0.06185 -0.01097 3.09202 -0.00481 3.12662 -3.12036 0.01106 0.01125 -3.14150 -3.10205 0.02839 3.13665 -0.01256 0.00527 3.13925 -3.14051 0.00934 0.01252 -3.12082 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00013 -0.00002 0.00000 -0.00003 0.00004 -0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00006 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00011 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00007 -0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00002 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0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00032 -0.00024 -0.00011 0.00002 0.00005 -0.00008 0.00003 -0.00015 0.00012 -0.00004 0.00002 0.00002 0.00014 -0.00007 -0.00005 -0.00011 0.00006 0.00002 0.00005 -0.00011 0.00007 -0.00012 0.00021 -0.00011 -0.00003 -0.00006 0.00009 -0.00008 0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00006 0.00004 -0.00010 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00007 -0.00007 0.00002 0.00006 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00005 -0.00107 -0.00114 -0.00101 -0.00105 -0.00099 -0.00006 0.00065 0.00019 0.00091 0.00040 0.00021 0.00012 -0.00006 0.00112 0.00085 0.00095 0.00067 -0.00071 -0.00016 -0.00088 -0.00033 0.00009 -0.00008 -0.00011 -0.00028 0.00003 0.00032 -0.00065 -0.00036 0.00031 -0.00027 0.00096 0.00037 0.00041 0.00031 0.00012 0.00002 -0.00070 -0.00047 -0.00015 0.00009 -0.00006 -0.00009 0.00010 0.00007 0.00011 0.00008 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-0.00134 -0.00139 -0.00132 -0.00019 0.00055 0.00010 0.00083 0.00037 0.00029 0.00006 -0.00002 0.00118 0.00091 0.00107 0.00079 -0.00040 0.00016 -0.00051 0.00005 0.00015 -0.00001 -0.00009 -0.00026 0.00008 0.00037 -0.00062 -0.00033 0.00028 -0.00031 0.00095 0.00035 0.00039 0.00025 0.00011 -0.00004 -0.00071 -0.00048 -0.00014 0.00008 0.00001 -0.00003 0.00006 0.00003 0.00003 -0.00002 -0.00005 -0.00010 -0.00004 0.00013 0.00011 0.00028 0.00006 -0.00011 -0.00017 -0.00033 -0.00008 0.00001 -0.00005 0.00004 0.00005 0.00007 0.00010 0.00012 0.00001 0.00008 -0.00008 -0.00001 0.00001 -0.00007 0.00000 -0.00008 3.44326 3.54625 2.44157 2.42979 2.43754 2.48611 2.44312 2.44088 2.58573 2.69179 1.97151 2.79863 2.77426 2.78542 2.73952 2.75904 2.63873 2.65468 2.68346 2.67930 2.66622 2.06663 2.64973 2.06617 2.65148 2.06969 2.65834 2.06992 2.68688 2.06952 2.67795 2.06648 2.08028 2.08043 2.07972 1.79368 2.27118 1.95262 2.05255 2.17608 2.05538 2.05127 2.13144 2.08286 2.06889 2.17465 2.05177 2.05676 2.18559 2.10041 1.99673 2.11908 2.01119 2.14632 2.12728 2.02088 2.13474 2.05813 2.13662 2.08363 2.08122 2.09949 2.10152 2.08593 2.09154 2.10565 2.08301 2.08693 2.11261 2.09912 2.09150 2.09227 2.09864 2.10763 2.07656 2.10240 2.08637 2.09437 2.10276 2.06806 2.11231 2.03375 2.16997 2.07944 1.93097 1.93407 1.83505 1.94011 1.91065 1.90998 -3.11171 0.03785 1.05595 -1.10419 3.11708 -0.34887 2.75823 2.92339 -0.25270 2.63529 -0.61214 -0.64317 2.39258 2.60872 -0.65261 -0.56388 2.45796 -3.01909 0.09761 0.12395 -3.04253 0.03595 3.13944 -3.10953 -0.00605 -0.30319 2.96758 2.87110 -0.14133 0.11674 -2.99833 -3.05579 0.11232 -2.94666 0.14819 0.07310 -3.11523 -3.13311 -0.00347 -0.01652 3.11312 3.06442 -0.10323 0.02536 3.14089 -3.06281 0.04993 -0.02855 3.08419 3.13770 0.03480 0.04291 -3.06000 3.11841 -0.06195 -0.01114 3.09169 -0.00489 3.12663 -3.12041 0.01110 0.01130 -3.14143 -3.10195 0.02850 3.13666 -0.01248 0.00519 3.13924 -3.14050 0.00927 0.01252 -3.12090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000019 0.006389 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639647e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 24 24 23 24 9 10 9 10 11 11 12 15 25 13 14 18 13 14 16 17 19 20 18 26 18 27 21 28 22 29 23 30 23 31 32 33 34 1.8221 1.8766 1.292 1.2858 1.2899 1.3157 1.2929 1.2917 1.3683 1.4244 1.0433 1.481 1.468 1.474 1.4497 1.46 1.3963 1.4048 1.42 1.4178 1.4109 1.0936 1.4022 1.0934 1.4031 1.0952 1.4067 1.0954 1.4218 1.0952 1.4171 1.0935 1.1008 1.1009 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 23 12 12 15 2 2 4 3 3 5 6 6 7 8 8 13 9 9 12 10 10 12 8 8 19 13 13 18 14 14 18 11 11 16 15 15 21 15 15 22 19 19 23 20 20 23 1 1 21 1 1 1 32 32 33 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 15 25 25 4 13 13 5 14 14 7 18 18 13 14 14 12 16 16 12 17 17 19 20 20 18 26 26 18 27 27 16 17 17 21 28 28 22 29 29 23 30 30 23 31 31 21 22 22 32 33 34 33 34 34 102.767 130.11 111.8936 117.6063 124.68 117.7611 117.5329 122.1192 119.3454 118.5354 124.6007 117.5565 117.8425 125.2186 120.3486 114.4052 121.4206 115.2268 122.9759 121.8836 115.7904 122.3092 117.9285 122.4082 119.3888 119.245 120.2957 120.405 119.5183 119.835 120.643 119.3478 119.5724 121.0433 120.2671 119.8372 119.8789 120.2405 120.7572 118.9821 120.4602 119.5396 119.9976 120.4797 118.4932 121.0239 116.5278 124.3284 119.1423 110.6348 110.8129 105.1407 111.1592 109.4723 109.4379 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 24 24 23 23 23 15 15 25 25 12 12 25 25 2 2 4 4 3 3 5 5 6 6 7 7 8 8 14 14 8 8 13 13 9 9 12 12 10 10 12 12 8 8 20 20 8 8 19 19 13 13 26 26 14 14 27 27 15 15 28 28 15 15 29 29 19 19 30 30 20 20 31 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 32 33 34 13 14 13 14 19 20 19 20 12 16 12 16 12 17 12 17 16 17 16 17 9 16 9 16 10 17 10 17 18 26 18 26 18 27 18 27 21 28 21 28 22 29 22 29 11 17 11 17 11 16 11 16 23 30 23 30 23 31 23 31 1 22 1 22 1 21 1 -178.2234 2.2381 60.5783 -63.1858 178.6713 -19.9782 158.0032 167.4923 -14.5264 150.9701 -35.0898 -36.8543 137.0858 149.4011 -37.444 -32.3692 140.7856 -172.9582 5.5836 7.1308 -174.3274 2.0511 179.8772 -178.1577 -0.3316 -17.3759 170.0085 164.537 -8.0786 6.6728 -171.7738 -175.1381 6.4154 -168.854 8.4765 4.1823 -178.4873 -179.4736 -0.1712 -0.9386 178.3638 175.5783 -5.913 1.4493 179.958 -175.488 2.8618 -1.6332 176.7166 179.7796 1.9864 2.4521 -175.3411 178.6681 -3.5436 -0.6286 177.1597 -0.2754 179.1419 -178.7834 0.6339 0.6446 -179.9945 -177.7343 1.6266 179.7167 -0.7196 0.3021 179.8658 -179.9378 0.5349 0.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2272999999998 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.941040 0.000000 10.072096 7.035067 0.000000 5.557200 2.165497 6.313818 0.000000 8.229528 6.330053 2.158948 5.259164 0.000000 10.593823 4.915368 6.141638 5.970127 7.025308 0.000000 11.459383 6.275519 4.748790 6.835288 6.180760 2.167215 0.000000 5.967938 4.027091 4.137102 3.066022 2.595986 6.294991 6.286466 0.000000 5.929560 1.216782 6.078065 1.214915 5.274695 4.979642 5.984169 3.041882 0.000000 8.861422 6.068885 1.214693 5.255574 1.231356 5.986845 4.989358 2.928179 5.071091 0.000000 10.487912 5.115057 4.972806 5.829117 6.019895 1.218217 1.217988 5.642957 4.914045 4.918118 0.000000 6.913269 3.548433 3.631498 2.931534 2.826395 4.989115 4.996494 1.354246 2.564844 2.555640 4.317937 0.000000 6.887207 2.299742 4.741662 2.306080 4.250467 4.113886 4.719667 2.477057 1.479712 3.819305 3.763060 1.445997 0.000000 8.291479 4.741298 2.297837 4.223785 2.310606 4.725537 4.128003 2.427624 3.824495 1.460799 3.772244 1.452501 2.455278 0.000000 4.521209 3.701411 5.579695 2.778023 3.903059 7.058928 7.389550 1.449686 2.923092 4.369032 6.600927 2.505302 3.037233 3.804201 0.000000 8.083294 2.773723 4.921543 3.407725 5.015860 2.727586 3.570752 3.711958 2.431664 4.275971 2.489897 2.471326 1.387468 2.819356 4.380656 0.000000 9.314857 4.974968 2.669588 4.894896 3.545778 3.563222 2.730608 3.689708 4.268592 2.435404 2.485202 2.478399 2.808386 1.399657 4.951679 2.434267 0.000000 9.216042 4.173740 4.066117 4.585952 4.733311 2.297819 2.298227 4.182702 3.736575 3.734319 1.470113 2.849945 2.422558 2.428603 5.177181 1.409461 1.398280 0.000000 3.984551 4.456417 6.374812 3.018764 4.500563 8.177631 8.532110 2.457413 3.643199 5.171509 7.738266 3.564939 4.066591 4.804675 1.405984 5.452978 6.026397 6.297300 0.000000 4.065567 3.419728 6.383170 3.333319 4.895726 7.013967 7.564267 2.466993 3.093059 5.219845 6.704247 3.186664 3.341723 4.477067 1.402886 4.499777 5.409660 5.402253 2.449725 0.000000 2.669125 4.881840 7.738171 3.712115 5.837941 9.123027 9.676536 3.730379 4.346487 6.529588 8.806287 4.794233 5.070748 6.106803 2.412277 6.423754 7.272577 7.407479 1.393705 2.812973 0.000000 2.785222 3.964752 7.748370 3.972514 6.149430 8.104342 8.842337 3.739871 3.901295 6.571068 7.920601 4.524628 4.515985 5.857134 2.413442 5.644014 6.776143 6.670128 2.814786 1.397022 2.437368 0.000000 1.751942 4.658445 8.333768 4.129037 6.539190 9.083663 9.807719 4.220813 4.449386 7.123287 8.879946 5.174872 5.249482 6.542054 2.772681 6.498363 7.587653 7.561459 2.420077 2.417215 1.403756 1.397370 0.000000 1.800916 5.993885 10.845045 6.250214 9.180284 10.561788 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AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.593466 0.000000 10.079300 7.190786 0.000000 5.922506 2.286855 6.482045 0.000000 8.180065 6.482649 2.276662 5.237751 0.000000 11.029901 4.890737 6.253073 6.105364 7.177261 0.000000 11.816912 6.356813 4.763073 6.991228 6.296941 2.288340 0.000000 6.078568 4.176514 4.204185 2.931726 2.602165 6.415201 6.409130 0.000000 6.407832 1.291999 6.183625 1.289923 5.310892 5.001027 6.052518 3.035796 0.000000 8.865396 6.162976 1.285784 5.289245 1.315697 6.058640 5.012373 2.930929 5.084599 0.000000 10.827342 5.113139 5.003035 5.925148 6.104766 1.292869 1.291668 5.709284 4.911340 4.917037 0.000000 7.099667 3.651065 3.712699 2.911168 2.872789 5.075270 5.086350 1.368343 2.556147 2.559477 4.349748 0.000000 7.228538 2.375994 4.823521 2.371422 4.302196 4.160997 4.791718 2.502419 1.481050 3.822326 3.767356 1.449729 0.000000 8.419506 4.815334 2.378736 4.250582 2.394046 4.792652 4.174539 2.454149 3.819080 1.468016 3.772771 1.460020 2.445916 0.000000 4.659077 4.009641 5.560748 2.773835 3.818993 7.232960 7.537204 1.424395 3.072335 4.303686 6.706735 2.532322 3.148279 3.802943 0.000000 8.460877 2.789454 5.000870 3.504982 5.094284 2.765193 3.645647 3.767525 2.430252 4.288373 2.490343 2.501027 1.396349 2.822929 4.507506 0.000000 9.513621 5.035212 2.715658 4.969629 3.630088 3.638247 2.770348 3.741967 4.277670 2.433742 2.485706 2.509520 2.816513 1.404815 4.997023 2.448887 0.000000 9.513825 4.195882 4.116702 4.670030 4.812865 2.367996 2.370547 4.237595 3.732082 3.733381 1.473997 2.876129 2.421855 2.424993 5.264961 1.410894 1.402162 0.000000 4.092447 5.060114 6.363304 3.423721 4.306866 8.543910 8.797063 2.437214 4.120246 5.108617 7.999530 3.713821 4.399896 4.880985 1.420005 5.790272 6.171390 6.539501 0.000000 4.166098 3.509103 6.349195 3.094379 4.903502 7.079311 7.669919 2.490742 3.001843 5.166881 6.734316 3.142818 3.286445 4.441491 1.417809 4.487654 5.406879 5.403939 2.450016 0.000000 2.766926 5.576058 7.695150 4.168610 5.642270 9.538032 9.974607 3.728502 4.880448 6.453041 9.105446 4.941969 5.424093 6.180368 2.448157 6.797378 7.425030 7.675334 1.403075 2.823232 0.000000 2.870635 4.219563 7.687591 3.902124 6.113291 8.254703 8.999930 3.766562 3.982402 6.503080 8.020058 4.531668 4.569970 5.843144 2.449063 5.731198 6.806623 6.737443 2.823413 1.406701 2.447923 0.000000 1.822093 5.218834 8.295097 4.380238 6.439591 9.420462 10.078474 4.260901 4.830347 7.069613 9.127003 5.286540 5.505394 6.600315 2.839599 6.783351 7.712688 7.773541 2.452124 2.451394 1.421846 1.417119 0.000000 1.876612 6.481093 10.745635 6.470981 9.100631 10.864009 11.873053 6.839645 6.639674 9.578110 10.825587 7.624345 7.497072 8.944202 5.458677 8.541579 9.854505 9.653118 5.336154 4.503438 4.227283 3.107387 2.890150 0.000000 6.564211 5.198546 3.685301 3.811356 1.720836 7.017306 6.691673 1.043296 4.023288 2.435707 6.166533 2.006359 3.362194 2.527551 2.120055 4.506896 3.928488 4.717924 2.681897 3.320422 4.039295 4.491639 4.792022 7.487910 0.000000 8.746042 2.481043 6.063215 3.778857 6.169388 2.442170 3.989489 4.658264 2.614710 5.380486 2.708847 3.486906 2.164837 3.915801 5.195570 1.093625 3.437165 2.179100 6.455003 4.980764 7.331982 6.076557 7.177355 8.659364 5.479523 0.000000 10.478298 6.106059 2.343980 6.026065 3.922951 3.989957 2.451421 4.615840 5.367000 2.614279 2.708512 3.494330 3.909601 2.167336 5.928375 3.440611 1.093389 2.173562 7.047090 6.385825 8.333680 7.786476 8.672258 10.839524 4.618218 4.340935 0.000000 4.933401 5.730617 6.133355 3.818177 3.947522 8.894309 8.958616 2.652474 4.651197 4.913697 8.253256 3.931623 4.797691 4.911179 2.182539 6.167066 6.259120 6.782816 1.095219 3.443133 2.167757 3.918566 3.443434 6.329494 2.543430 6.908348 7.050502 0.000000 5.031405 3.095666 6.108684 3.334622 5.034216 6.235352 6.898887 2.754311 2.794500 5.025325 5.944826 2.942836 2.841458 4.120279 2.190526 3.816396 4.862807 4.711077 3.449190 1.095356 3.917904 2.161434 3.435685 5.037251 3.648616 4.262159 5.839754 4.358057 0.000000 2.865490 6.530859 8.413697 4.966751 6.253742 10.539079 10.931879 4.599455 5.816434 7.189418 10.085844 5.858892 6.395822 7.043732 3.437690 7.782905 8.332119 8.642087 2.164054 3.918377 1.095154 3.442715 2.185872 4.611473 4.757204 8.321537 9.209426 2.488641 5.013024 0.000000 3.061384 4.358403 8.381354 4.565309 6.980289 8.379426 9.288108 4.640999 4.430609 7.250651 8.269615 5.220833 5.059680 6.494048 3.429412 6.054140 7.314500 7.099804 3.916688 2.154609 3.448634 1.093543 2.191223 2.603007 5.416934 6.258716 8.294559 5.011853 2.459273 4.360954 0.000000 2.487880 5.717028 10.667111 5.927286 9.120975 10.218027 11.395401 6.704727 6.031056 9.486875 10.286017 7.339018 7.014533 8.704326 5.367918 7.980673 9.516851 9.175200 5.408357 4.322616 4.439528 3.020139 3.087819 1.100832 7.467819 7.982270 10.540430 6.428133 4.746217 4.942981 2.393845 0.000000 2.490351 6.592166 10.403025 6.732815 8.867118 10.653468 11.562960 6.725935 6.744474 9.298573 10.571556 7.478494 7.419848 8.707222 5.412797 8.409971 9.586138 9.427692 5.453634 4.347066 4.478119 3.033085 3.114209 1.100914 7.343236 8.577743 10.523809 6.482618 4.746692 4.983661 2.366337 1.816247 0.000000 2.410751 7.464532 11.818673 7.456123 10.133246 11.903031 12.957589 7.902374 7.669784 10.649630 11.899076 8.712737 8.575188 10.037507 6.506789 9.611281 10.954294 10.740723 6.274306 5.596774 5.067191 4.195781 3.827417 1.100539 8.522859 9.692144 11.939904 7.217727 6.135336 5.275019 3.692384 1.797423 1.797108 0.000000 0.4035070 0.1104230 0.0929222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73686 LenC2= 11560 LenP2D= 36500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1567.28715677236 -1567.45064092254 -0.163484150188 -1558.16780452119 9.282836401354 -1567.50125997514 -9.333455453949 -1567.21553823912 0.285721736023 -1567.96380868077 -0.748270441654 -1567.98623324592 -0.022424565145 -1567.98827808090 -0.002044834982 -1567.99933372832 -0.011055647428 -1568.00041029374 -0.001076565418 -1568.00055926108 -0.000148967334 -1568.00063511513 -0.000075854050 -1568.00067473591 -0.000039620784 -1568.00069369671 -0.000018960795 -1568.00069734899 -0.000003652289 -1568.00081681523 -0.000119466232 -1568.00081680597 0.000000009253 -1568.00081653109 0.000000274885 -1568.00081710575 -0.000000574662 -1568.00081734884 -0.000000243087 -1568.00081735333 -0.000000004488 -1568.00081735362 -0.000000000290 -1568.00081735387 -0.000000000255 -1568.00081735386 0.000000000007 -1568.00081735391 -0.000000000044 -1568.00081735 25 1.563821491576e+03 -7.994104588751e+03 2.706067356357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29127009e+00 4.42125217e-02 -5.71870872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034690571 0.000441663 0.021786319 -0.010094162 -0.077297731 -0.063606787 0.087048573 0.047896580 0.005076508 -0.049270645 0.014440836 0.087282159 -0.084983700 0.042199385 0.022667335 0.002065750 -0.097538912 -0.024880113 0.076730277 0.064066765 -0.006366542 -0.027971937 0.007320170 0.008687837 0.049644471 0.051991951 -0.022359914 -0.001912335 -0.069297904 -0.023282225 -0.063774162 0.027665335 0.025890001 0.003520532 0.009087994 0.000582063 0.008596229 0.013548665 -0.002637289 0.002585504 -0.022038956 -0.006452489 0.016022670 0.007270365 0.001295805 0.006429281 -0.013117845 -0.004067754 0.014962331 0.008167733 0.000406028 -0.015755014 0.004780133 0.005218165 -0.000590734 0.004122915 0.002633146 0.004316433 -0.001228674 -0.001776398 0.001169897 0.005435502 0.011050996 0.004077917 -0.003322546 -0.009746739 0.004216603 0.000042386 -0.002309332 -0.000341626 -0.013645853 -0.022164153 0.012721746 -0.015344161 -0.002456771 -0.001477881 0.007134477 0.002505899 -0.007997467 -0.005024766 0.000272657 0.001646261 0.000389008 0.001407222 0.002287855 0.001260288 -0.001964713 -0.001383984 -0.000863946 0.000029541 -0.001041795 -0.000823323 -0.001969230 0.003442002 -0.002025431 0.001164436 0.000448719 0.003008196 -0.003664484 -0.000647039 0.001299701 0.001748814 0.097538912 0.028480817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1568.05161644101 -1568.05163346836 -0.000017027348 -1568.05163196182 0.000001506537 -1568.05163355518 -0.000001593357 -1568.05163360693 -0.000000051754 -1568.05163362746 -0.000000020530 -1568.05163362984 -0.000000002381 -1568.05163363065 -0.000000000806 -1568.05163363071 -0.000000000064 -1568.05163363069 0.000000000017 -1568.05163363 10 1.561985737774e+03 -7.910650924833e+03 2.665576823146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.118945 -18.830557 -18.829193 -18.826843 -18.824429 -18.816411 -18.816401 -14.241305 -14.236051 -14.228938 -14.089527 -10.041959 -10.020400 -10.017237 -10.007143 -9.988696 -9.984424 -9.983431 -9.971499 -9.947344 -9.947073 -9.944633 -9.943610 -9.942130 -7.720004 -5.743368 -5.737897 -5.729381 -1.136985 -1.135062 -1.126189 -0.982877 -0.980037 -0.971334 -0.937659 -0.865753 -0.820124 -0.804713 -0.790094 -0.758298 -0.717585 -0.713605 -0.698851 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31.291237 31.329913 31.337335 31.502203 41.425388 41.433562 41.449414 41.515180 41.523793 41.555204 191.666479 121.096127 29.116755 29.116532 29.116337 29.116727 29.115893 29.117562 22.047028 22.046932 22.046739 22.043603 15.955879 15.953578 15.953576 15.953332 15.956426 15.952546 15.952474 15.955744 15.956341 15.954005 15.954421 15.954576 15.955057 18.392709 17.452454 17.461188 17.473028 2.475776 2.489855 2.490844 2.739461 2.813449 2.811914 1.954197 1.670469 1.586022 1.908396 1.922021 1.868520 1.610816 1.828363 2.099202 1.940952 1.821512 1.715958 1.641215 1.952973 2.072810 2.052488 1.496300 1.698634 2.222585 1.934403 1.617443 2.087257 2.099123 1.748896 1.824924 2.287756 2.295922 1.734814 1.808829 1.796312 1.718329 1.518352 1.224397 1.043792 1.269307 1.460100 1.303395 1.218669 1.538951 1.362541 1.377119 1.739169 1.593591 1.889805 2.377595 2.417084 2.021970 2.459702 2.378586 2.429989 2.511206 1.262652 2.411249 2.583965 1.783290 1.810086 2.375859 2.592522 2.450696 2.008788 2.025274 1.399870 1.814465 1.912522 2.956928 2.277290 2.869239 2.223110 3.013132 2.084055 1.841178 2.268647 1.273977 1.797977 1.791145 2.302788 2.474012 1.545583 2.182162 1.564341 2.023544 1.038541 2.378002 2.051729 1.700857 2.096858 1.512241 2.723610 1.608261 2.777534 1.294505 1.753130 1.877503 1.747235 2.039504 1.822771 1.590502 1.555323 1.659925 1.672828 1.604025 1.333659 1.465697 1.855941 1.807638 1.881771 1.612786 1.855083 1.848136 1.727932 2.006489 2.169474 2.029916 1.989073 2.447576 1.866571 2.283088 2.005428 1.502670 1.804339 1.928049 1.985423 2.104325 2.171348 2.074321 1.943098 2.186133 1.800393 2.041435 2.461536 2.082868 2.149466 2.586572 2.425436 2.545465 2.707018 2.220387 2.301098 2.498742 2.959959 2.354448 2.395348 2.948175 2.684551 2.254248 2.364307 2.478876 2.468300 2.385847 2.335237 2.374239 2.482037 2.438515 2.553902 2.361283 2.511197 2.386828 2.421186 2.340022 2.323793 2.450303 2.436326 2.462282 2.347862 2.453737 2.385613 2.528650 2.624952 2.632635 2.634294 2.591948 2.700408 2.806826 2.893919 2.752839 2.707576 2.637703 2.844077 2.928937 2.958701 2.958456 3.026268 2.623687 2.946223 2.719688 2.886076 3.022069 2.908633 2.876164 2.626270 2.842504 2.881646 2.823528 3.023021 3.769543 3.068035 3.955285 3.618029 3.090476 4.124504 4.806856 4.864875 4.959521 5.313004 5.336564 5.382378 13.839842 13.878642 13.878731 29.768373 57.412393 57.407535 57.400865 57.407697 57.405841 57.407349 57.409492 57.393243 57.395236 57.400934 57.398696 57.385437 57.383396 80.066486 80.067001 80.066822 80.070016 105.851020 105.851451 105.849183 105.839513 105.838602 105.836574 495.246604 1.561985737774D+03 PT8315.500S 2018-04-10T15:49:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.291924 -0.162872 -0.155249 -0.145448 -0.230187 -0.176231 -0.174641 -0.457674 0.020217 0.047486 0.027839 0.192997 0.338367 0.233604 0.382833 -0.553723 -0.570846 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11894 -18.83056 -18.82919 -18.82684 -18.82443 -18.81641 -18.81640 -14.24131 -14.23605 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22733 0.97805 1.00758 1.08463 0.85326 1.79362 1.80426 1.79717 0.21170 0.21008 0.21097 0.63782 0.77289 0.68522 0.45645 0.74115 0.54411 1.13278 0.85880 0.99232 0.93597 1.18870 0.99972 1.09226 0.39938 0.26035 0.32968 1.13277 0.85880 0.99369 0.93362 1.02032 1.17094 1.09266 0.26297 0.34091 0.36932 1.13279 0.85876 0.99448 0.93653 1.04738 1.30374 0.92677 0.31186 0.42372 0.23552 1.13273 0.85889 0.98315 0.94431 0.95456 1.29702 1.04574 0.22711 0.43670 0.37019 1.13277 0.85881 0.99274 0.92916 1.34427 0.88798 1.05066 0.44212 0.19647 0.36213 1.13277 0.85880 0.99291 0.92930 1.08011 1.11592 1.08697 0.30050 0.31812 0.38003 1.15911 0.83104 0.82206 0.77087 0.95572 1.05813 1.10592 0.07664 0.24743 0.40366 1.15964 0.83051 0.89030 0.65320 0.98260 0.97680 0.95420 0.24341 0.16994 0.13656 1.15964 0.83050 0.88984 0.65291 0.94448 0.99324 0.97491 0.08088 0.17521 0.27566 1.15964 0.83048 0.89307 0.64200 0.98917 0.95140 0.97413 0.17158 0.08129 0.29309 1.17434 0.81396 0.76319 0.33070 0.86333 0.91138 0.80282 -0.04586 0.03250 0.16582 1.17429 0.81392 0.75913 0.35177 0.87152 0.83635 0.88782 -0.03614 -0.19623 0.17206 1.17427 0.81390 0.75233 0.41537 0.93663 0.77550 0.88605 -0.17252 -0.05772 0.19923 1.17434 0.81411 0.76223 0.32651 0.81545 0.85757 0.90976 -0.05689 0.11936 -0.15671 1.17438 0.81390 0.75762 0.62405 0.89412 0.98369 0.73720 0.21114 0.18512 0.16940 1.17437 0.81391 0.75748 0.62490 0.94123 0.94029 0.73606 0.20574 0.18784 0.17990 1.17430 0.81398 0.76060 0.36352 0.81090 0.93103 0.86088 -0.10421 -0.29300 0.19016 1.17437 0.81406 0.75285 0.56074 0.90884 0.81867 0.89136 0.08123 0.22854 0.17898 1.17435 0.81401 0.75146 0.54489 0.93173 0.81059 0.88197 0.12704 0.19528 0.11561 1.17437 0.81410 0.75418 0.52998 0.92899 0.80657 0.88028 0.08521 0.14282 0.06990 1.17435 0.81405 0.75064 0.54396 0.89825 0.82138 0.90288 -0.14984 0.21695 0.15127 1.17445 0.81399 0.74408 0.68319 0.85396 0.81757 0.89551 -0.02034 0.19677 0.08535 1.17426 0.81437 0.72474 0.82047 0.95972 0.90749 0.83236 0.25434 0.21484 0.15921 0.46151 0.18184 0.49602 0.17000 0.49433 0.16227 0.51237 0.23253 0.51444 0.22818 0.51273 0.23648 0.51537 0.23741 0.50591 0.21866 0.50670 0.22584 0.50466 0.22501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.242644 -0.189964 -0.175993 -0.171563 -0.250389 -0.197117 -0.195416 -0.430607 0.002844 0.022727 0.014140 0.187838 0.365520 0.276956 0.434276 -0.550615 -0.561714 0.491839 -0.409634 -0.346920 -0.186405 -0.123875 -0.244512 -0.861806 0.356644 0.333983 0.343406 0.255098 0.257385 0.250790 0.247222 0.275424 0.267460 0.270333 0.00000 -2.58644938e+00 -1.97221388e-02 -5.24133520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5741 -0.0501 -1.3322 6.7079 -155.6826 -167.1188 -139.8948 3.6264 15.9294 3.1026 -1.4505 -12.8867 14.3373 3.6264 15.9294 3.1026 -77.7995 -27.1773 -50.6475 14.7833 -27.1829 -20.8394 23.4401 7.5698 -36.0905 -57.9427 -11523.5023 -2801.1924 -854.8244 -83.3489 611.5737 -626.5316 -421.4915 19.2147 -303.8694 -2274.3019 -1813.9724 -568.7550 34.5635 44.1728 -156.3883 0 -1568.0516336 9.775E-9 2.834E-5 -1.0784462,-9.5809595,10.6594057,2.6961388,11.8431445,2.3066904 C01 [X(C13H10N4O6S1)] -2.5864494 -0.0197221 -0.5241335 @ -0.000012707 0.000002161 0.000009400 -0.000002296 -0.000030974 -0.000012618 0.000026988 -0.000006700 -0.000006836 0.000020771 0.000002544 -0.000038719 0.000101729 -0.000067970 -0.000051042 -0.000001079 0.000025920 -0.000008680 -0.000002811 -0.000005349 -0.000015094 0.000037008 -0.000015569 0.000034639 0.000009778 0.000081754 0.000036894 -0.000136385 0.000060363 0.000081977 -0.000017372 -0.000022368 0.000034732 -0.000026068 0.000020652 -0.000009542 -0.000024011 -0.000059851 0.000015045 0.000032968 -0.000011376 -0.000018299 -0.000008775 0.000010741 -0.000010791 -0.000007808 0.000010181 -0.000009428 0.000002186 0.000034988 0.000009032 0.000032285 -0.000014529 -0.000018812 0.000018276 0.000005624 -0.000004297 0.000011941 0.000001370 0.000011133 -0.000037924 -0.000003616 0.000012109 -0.000026240 -0.000018533 -0.000010555 -0.000000446 0.000003983 -0.000002352 -0.000001026 0.000005101 0.000003581 0.000023064 -0.000018489 -0.000026810 -0.000007902 0.000004703 0.000005361 -0.000015167 -0.000013893 0.000002443 0.000008690 0.000005942 0.000010506 -0.000000246 0.000004017 -0.000005652 0.000007394 -0.000000786 -0.000002574 0.000004976 0.000000528 0.000005265 0.000011844 -0.000001060 0.000000267 -0.000012691 0.000004934 -0.000013655 -0.000008942 0.000005554 -0.000006629 340.2272999999998 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291923 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H10N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2272999999998 0 1 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24119.inp" -scrdir="/scratch/" chk=000291923-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 000291923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000043 0.071694 0.021292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.554383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.0367493836 268 628 268 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2272999999998 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.593466 0.000000 10.079300 7.190787 0.000000 5.922506 2.286855 6.482045 0.000000 8.180064 6.482649 2.276662 5.237751 0.000000 11.029901 4.890737 6.253073 6.105363 7.177261 0.000000 11.816911 6.356813 4.763073 6.991228 6.296941 2.288340 0.000000 6.078568 4.176514 4.204185 2.931727 2.602165 6.415200 6.409130 0.000000 6.407831 1.291999 6.183625 1.289923 5.310892 5.001027 6.052518 3.035796 0.000000 8.865396 6.162977 1.285783 5.289246 1.315697 6.058639 5.012373 2.930930 5.084600 0.000000 10.827341 5.113139 5.003035 5.925147 6.104766 1.292869 1.291668 5.709283 4.911341 4.917037 0.000000 7.099667 3.651064 3.712699 2.911168 2.872789 5.075270 5.086350 1.368343 2.556147 2.559478 4.349747 0.000000 7.228538 2.375994 4.823522 2.371422 4.302196 4.160997 4.791718 2.502419 1.481050 3.822327 3.767356 1.449729 0.000000 8.419506 4.815334 2.378736 4.250582 2.394046 4.792651 4.174539 2.454149 3.819080 1.468016 3.772771 1.460020 2.445917 0.000000 4.659076 4.009640 5.560748 2.773835 3.818993 7.232959 7.537204 1.424395 3.072335 4.303686 6.706735 2.532322 3.148279 3.802943 0.000000 8.460877 2.789454 5.000871 3.504983 5.094285 2.765192 3.645646 3.767525 2.430253 4.288373 2.490343 2.501028 1.396350 2.822930 4.507506 0.000000 9.513620 5.035212 2.715658 4.969629 3.630088 3.638247 2.770348 3.741966 4.277670 2.433741 2.485706 2.509520 2.816514 1.404814 4.997023 2.448888 0.000000 9.513825 4.195882 4.116702 4.670030 4.812865 2.367995 2.370546 4.237595 3.732082 3.733381 1.473997 2.876129 2.421855 2.424993 5.264960 1.410894 1.402163 0.000000 4.092447 5.060113 6.363304 3.423721 4.306866 8.543910 8.797062 2.437213 4.120246 5.108617 7.999529 3.713820 4.399895 4.880985 1.420005 5.790273 6.171389 6.539500 0.000000 4.166098 3.509103 6.349195 3.094380 4.903502 7.079311 7.669919 2.490742 3.001843 5.166882 6.734315 3.142817 3.286445 4.441491 1.417809 4.487654 5.406879 5.403938 2.450016 0.000000 2.766926 5.576058 7.695150 4.168611 5.642269 9.538032 9.974606 3.728501 4.880447 6.453041 9.105445 4.941969 5.424093 6.180368 2.448157 6.797378 7.425029 7.675334 1.403075 2.823232 0.000000 2.870635 4.219562 7.687591 3.902123 6.113291 8.254702 8.999930 3.766562 3.982401 6.503080 8.020057 4.531667 4.569969 5.843144 2.449062 5.731197 6.806623 6.737442 2.823413 1.406701 2.447923 0.000000 1.822092 5.218834 8.295097 4.380238 6.439591 9.420461 10.078474 4.260901 4.830346 7.069614 9.127003 5.286540 5.505394 6.600315 2.839599 6.783351 7.712687 7.773541 2.452124 2.451394 1.421846 1.417119 0.000000 1.876613 6.481093 10.745635 6.470982 9.100631 10.864009 11.873053 6.839645 6.639674 9.578111 10.825587 7.624345 7.497072 8.944202 5.458677 8.541579 9.854505 9.653118 5.336154 4.503438 4.227283 3.107387 2.890150 0.000000 6.564211 5.198546 3.685301 3.811356 1.720836 7.017305 6.691673 1.043296 4.023288 2.435708 6.166533 2.006359 3.362194 2.527551 2.120055 4.506896 3.928487 4.717924 2.681897 3.320422 4.039295 4.491639 4.792022 7.487910 0.000000 8.746042 2.481044 6.063215 3.778856 6.169387 2.442170 3.989488 4.658264 2.614710 5.380486 2.708847 3.486906 2.164836 3.915801 5.195570 1.093624 3.437165 2.179100 6.455003 4.980764 7.331982 6.076557 7.177355 8.659364 5.479522 0.000000 10.478297 6.106059 2.343980 6.026065 3.922951 3.989957 2.451421 4.615840 5.367001 2.614278 2.708512 3.494330 3.909602 2.167336 5.928375 3.440611 1.093389 2.173562 7.047089 6.385825 8.333680 7.786476 8.672258 10.839524 4.618218 4.340934 0.000000 4.933401 5.730616 6.133355 3.818177 3.947522 8.894308 8.958615 2.652473 4.651196 4.913696 8.253255 3.931623 4.797690 4.911178 2.182538 6.167065 6.259119 6.782815 1.095218 3.443132 2.167756 3.918565 3.443434 6.329494 2.543429 6.908347 7.050501 0.000000 5.031405 3.095665 6.108684 3.334622 5.034216 6.235352 6.898887 2.754311 2.794500 5.025326 5.944826 2.942836 2.841458 4.120279 2.190526 3.816397 4.862807 4.711077 3.449190 1.095356 3.917904 2.161434 3.435685 5.037251 3.648616 4.262160 5.839754 4.358056 0.000000 2.865490 6.530858 8.413697 4.966751 6.253741 10.539079 10.931878 4.599455 5.816433 7.189419 10.085843 5.858892 6.395822 7.043731 3.437690 7.782905 8.332119 8.642087 2.164054 3.918376 1.095153 3.442715 2.185871 4.611474 4.757203 8.321536 9.209425 2.488641 5.013024 0.000000 3.061384 4.358403 8.381354 4.565309 6.980289 8.379426 9.288107 4.640999 4.430610 7.250652 8.269615 5.220833 5.059681 6.494048 3.429412 6.054140 7.314500 7.099804 3.916689 2.154609 3.448635 1.093543 2.191223 2.603007 5.416934 6.258717 8.294559 5.011852 2.459273 4.360954 0.000000 2.487881 5.717028 10.667112 5.927286 9.120975 10.218027 11.395400 6.704727 6.031055 9.486875 10.286017 7.339018 7.014533 8.704326 5.367918 7.980673 9.516851 9.175200 5.408358 4.322616 4.439529 3.020140 3.087820 1.100832 7.467819 7.982271 10.540430 6.428133 4.746217 4.942981 2.393846 0.000000 2.490351 6.592166 10.403026 6.732816 8.867118 10.653468 11.562960 6.725935 6.744474 9.298574 10.571556 7.478493 7.419848 8.707222 5.412797 8.409971 9.586138 9.427692 5.453635 4.347066 4.478119 3.033085 3.114209 1.100914 7.343236 8.577743 10.523809 6.482618 4.746692 4.983661 2.366337 1.816248 0.000000 2.410752 7.464532 11.818673 7.456123 10.133246 11.903031 12.957589 7.902374 7.669784 10.649630 11.899076 8.712737 8.575189 10.037508 6.506789 9.611281 10.954294 10.740722 6.274307 5.596774 5.067192 4.195781 3.827418 1.100539 8.522859 9.692144 11.939904 7.217727 6.135336 5.275020 3.692384 1.797423 1.797108 0.000000 C13H10N4O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2272999999998 AuxInfo=1/0/N:24,19,20,21,22,16,17,15,18,23,13,14,12,8,11,9,10,6,7,2,4,3,5,1/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34SO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s6s7;s8;s9s12;s10s12;s8;s13;s14;s11s16s17;s15;s15;s19;s20;s1s21s22;s1;s8;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4035070 0.1104230 0.0929222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73686 LenC2= 11560 LenP2D= 36500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1567.26019326536 -1567.40974735712 -0.149554091764 -1559.80811113966 7.601636217466 -1567.33017798408 -7.522066844423 -1567.07914926467 0.251028719412 -1568.00823301926 -0.929083754598 -1568.03584668061 -0.027613661345 -1568.02254376369 0.013302916924 -1568.02434722191 -0.001803458222 -1568.04881508855 -0.024467866646 -1568.05115862543 -0.002343536877 -1568.05161515780 -0.000456532372 -1568.05164312985 -0.000027972042 -1568.05165663797 -0.000013508129 -1568.05161206501 0.000044572967 -1568.05160844036 0.000003624650 -1568.05161275851 -0.000004318155 -1568.05161248629 0.000000272223 -1568.05161290285 -0.000000416564 -1568.05161293656 -0.000000033702 -1568.05161294034 -0.000000003780 -1568.05161294138 -0.000000001049 -1568.05161294152 -0.000000000136 -1568.05161294148 0.000000000044 -1568.05161294148 -0.000000000003 -1568.05161294 25 1.561985947122e+03 -7.910651274004e+03 2.665576964557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645243. IVT= 237742 IEndB= 237742 NGot= 939524096 MDV= 289611274 LenX= 289611274 LenY= 289539009 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659417912. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.44D+03 4.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.40D+03 9.06D+00. 102 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.17D+00 2.01D-01. 102 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.46D-03 8.24D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.10D-06 1.57D-04. 37 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.59D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.53D-14 4.74D-08. 2 vectors produced by pass 7 Test12= 1.60D-14 1.00D-09 XBig12= 2.96D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 547 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.200 9.957 253.841 -14.799 15.052 120.285 1305.136 43.733 726.455 -113.886 57.507 252.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3520.700S 2018-04-10T16:03:53.000+02:00 -88.11895 -18.83055 -18.82919 -18.82683 -18.82443 -18.81641 -18.81640 -14.24130 -14.23605 -14.22894 -14.08953 -10.04196 -10.02040 -10.01724 -10.00714 -9.98869 -9.98442 -9.98343 -9.97150 -9.94734 -9.94707 -9.94463 -9.94361 -9.94213 -7.72001 -5.74337 -5.73790 -5.72938 -1.13698 -1.13506 -1.12619 -0.98287 -0.98004 -0.97134 -0.93766 -0.86575 -0.82012 -0.80471 -0.79010 -0.75830 -0.71759 -0.71360 -0.69885 -0.68473 -0.67077 -0.62875 -0.59955 -0.58702 -0.57116 -0.55612 -0.53830 -0.53060 -0.52059 -0.50800 -0.50040 -0.49883 -0.49111 -0.48786 -0.48454 -0.46888 -0.46096 -0.45599 -0.45230 -0.43881 -0.43182 -0.43041 -0.41700 -0.41163 -0.40994 -0.40024 -0.39201 -0.37327 -0.36182 -0.35023 -0.34066 -0.31106 -0.30907 -0.30181 -0.29641 -0.29165 -0.28495 -0.28315 -0.28017 -0.27434 -0.27037 -0.26382 -0.26146 -0.25521 -0.24973 -0.20788 -0.17142 -0.15773 -0.15553 -0.08630 -0.07867 -0.07344 -0.05326 -0.02118 0.00212 0.00466 0.03636 0.04228 0.05082 0.06072 0.06891 0.07486 0.08505 0.10422 0.11026 0.11675 0.12180 0.12260 0.12512 0.12808 0.13171 0.13898 0.14686 0.15058 0.16079 0.17327 0.17540 0.18060 0.19275 0.20441 0.22215 0.22249 0.22321 0.22898 0.23127 0.23687 0.24756 0.25186 0.25635 0.26382 0.28077 0.28356 0.28646 0.28920 0.29510 0.30644 0.31124 0.31900 0.32666 0.33257 0.33824 0.34192 0.34595 0.35277 0.35622 0.35863 0.36172 0.36625 0.37340 0.38475 0.38945 0.40240 0.40712 0.41025 0.42057 0.43822 0.44902 0.45282 0.46629 0.47496 0.48160 0.49648 0.50178 0.51189 0.51731 0.52778 0.53304 0.53605 0.54211 0.54781 0.56314 0.57518 0.57818 0.57928 0.59361 0.59501 0.60554 0.61604 0.62246 0.63677 0.63921 0.64339 0.65234 0.66648 0.67907 0.68259 0.69650 0.70663 0.71893 0.72613 0.75200 0.76961 0.77683 0.79340 0.79740 0.80537 0.82501 0.84718 0.85337 0.85805 0.89224 0.90245 0.91349 0.92795 0.93265 0.95158 0.95539 0.96928 0.99491 0.99990 1.01121 1.02157 1.03981 1.05171 1.06175 1.06517 1.07499 1.10263 1.14009 1.17059 1.18754 1.24871 1.27441 1.29019 1.33822 1.34904 1.37751 1.38912 1.43877 1.49994 1.54394 1.56028 1.60441 1.70340 1.71721 1.76708 5.09612 5.11680 5.20859 7.41295 22.19692 22.28604 22.50515 22.52023 22.52965 22.53568 22.54091 22.59937 22.60994 22.63783 22.68132 22.71133 22.74695 31.29124 31.32992 31.33734 31.50220 41.42540 41.43356 41.44942 41.51519 41.52380 41.55521 191.66648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.242621 -0.189974 -0.175997 -0.171572 -0.250412 -0.197110 -0.195434 -0.430603 0.002846 0.022777 0.014155 0.187999 0.365605 0.276908 0.434267 -0.550847 -0.561532 0.491724 -0.409608 -0.347032 -0.186419 -0.123817 -0.244551 -0.861747 0.356637 0.334030 0.343361 0.255095 0.257417 0.250787 0.247220 0.275410 0.267468 0.270327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O O N N N N C C C C C C C C C C C C C 0.242621 -0.189974 -0.175997 -0.171572 -0.250412 -0.197110 -0.195434 -0.073966 0.002846 0.022777 0.014155 0.187999 0.365605 0.276908 0.434267 -0.216817 -0.218171 0.491724 -0.154512 -0.089615 0.064368 0.123404 -0.244551 -0.048543 0.00000 -2.57190749e+00 1.15430789e-01 -5.79827860e-01 5.31200153e+02 9.95704286e+00 2.53841376e+02 -1.47985996e+01 1.50520279e+01 1.20284915e+02 -4.4751 -2.6306 -0.0012 0.0004 0.0010 4.0579 23.5647 27.5229 31.5025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5468 27.5189 31.4943 51.7937 59.8187 70.0670 75.5084 96.4677 118.4647 134.7750 147.3150 165.8907 183.7526 197.6495 200.7782 221.6250 265.5147 296.1993 318.9971 324.2126 332.9195 358.0463 375.0920 405.3344 407.2515 423.4671 445.9957 495.7407 506.7040 522.8439 544.8463 604.3044 620.8237 644.1311 661.6532 670.9981 674.5344 684.4403 698.3470 702.9380 710.5995 733.9709 739.3944 789.1525 817.1312 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