Gaussian 09 GINC-KIMIK2020 CBGUSER 000111334 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 457.14006999999975 0 1 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16188.inp" -scrdir="/scratch/" chk=000111334.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000111334 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 41 127 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 6 6 7 8 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 7 7 5 9 32 13 8 13 14 22 11 12 13 17 18 15 28 16 29 15 16 30 31 19 33 20 34 21 35 21 36 37 23 24 25 38 26 39 27 40 27 41 2.0775 1.2549 1.2548 1.3477 1.4019 1.0133 1.3205 1.2519 1.3966 1.4198 1.4049 1.3991 1.3992 1.4545 1.3948 1.3949 1.3948 1.0874 1.3948 1.087 1.3949 1.3948 1.0871 1.0871 1.3948 1.0868 1.3949 1.0857 1.3948 1.0862 1.3948 1.0861 1.086 1.3918 1.3918 1.3948 1.0867 1.3949 1.0866 1.395 1.0872 1.3947 1.0871 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 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 9 4 8 2 2 3 6 4 4 11 13 13 17 9 9 15 9 9 16 5 5 6 7 7 15 11 11 14 12 12 14 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 4 4 4 5 6 7 7 7 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 25 25 25 26 26 26 27 27 27 9 32 32 13 13 3 14 14 22 11 12 12 17 18 18 15 28 28 16 29 29 6 10 10 15 16 16 14 30 30 14 31 31 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 23 24 24 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 121.0016 120.2397 118.7559 117.2525 110.156 122.0207 118.9858 118.9935 109.6472 120.3073 120.3104 119.3823 120.0517 119.9522 119.9961 120.3111 120.4329 119.2559 120.3071 121.662 118.0309 120.1155 121.3982 118.4695 120.0165 119.9884 119.9951 120.0 117.9765 122.0235 120.0044 117.9864 122.0092 120.0009 121.7123 118.2867 119.9976 122.299 117.7008 120.0067 120.0222 119.9711 120.0063 120.0234 119.9701 119.9923 120.0029 120.0048 119.7836 119.7862 120.4303 119.7836 120.7279 119.4885 119.7896 120.7454 119.4648 119.9998 118.8033 121.1969 119.998 118.8028 121.1992 120.001 120.0001 119.9988 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 32 5 5 32 32 4 4 13 8 8 2 2 3 3 6 6 4 4 12 12 4 4 11 11 17 17 18 18 13 13 18 18 13 13 17 17 9 9 28 28 9 9 29 29 7 7 16 16 7 7 15 15 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 36 8 8 24 24 8 8 23 23 22 22 38 38 22 22 39 39 23 23 40 40 24 24 41 41 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 9 9 9 9 13 13 8 13 13 14 14 14 14 22 22 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 13 13 11 12 11 12 6 10 22 5 10 15 16 15 16 23 24 15 28 15 28 16 29 16 29 5 6 5 6 19 33 19 33 20 34 20 34 14 30 14 30 14 31 14 31 11 30 11 30 12 31 12 31 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 1 26 1 26 1 25 1 25 -179.9991 0.6195 -179.4942 0.5248 -0.1038 179.9152 -0.1573 178.3295 -178.8436 88.5221 -90.0086 -0.0022 -179.9541 179.9678 0.0159 90.0082 -90.01 -179.9812 -0.001 -0.0001 179.9801 179.9765 0.0021 -0.0046 -179.979 -0.0045 178.5065 179.9222 -1.5668 179.9269 -0.0631 0.0002 -179.9898 -179.9259 -0.5251 0.0009 179.4016 0.0136 -179.9998 -179.9669 0.0197 -0.0042 -179.9939 179.9711 -0.0186 -179.9743 0.0397 -0.0224 179.9916 179.9697 -0.0411 0.0178 -179.993 -0.006 -179.9836 179.9844 0.0068 0.0038 179.8681 -179.4241 0.4402 0.0107 -179.9559 179.9883 0.0217 -0.0096 179.957 -179.8739 0.0926 179.9929 0.0847 0.0113 -179.897 -179.9879 -0.1406 -0.0063 179.8411 -0.0035 -179.9779 179.9059 -0.0685 -0.0066 179.9562 -179.8559 0.1069 -179.9476 -0.0093 0.0262 179.9645 179.9526 0.0143 -0.0092 -179.9475 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|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-06 212 246 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 41 41 41 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= 17955 NPrTT= 92829 LenC2= 14295 LenP2D= 44180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 4.23D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00548 0.01259 0.01430 0.01643 0.01794 0.01913 0.01932 0.01975 0.02052 0.02105 0.02119 0.02126 0.02132 0.02143 0.02145 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02163 0.02167 0.02170 0.02175 0.02181 0.02202 0.02209 0.02234 0.02704 0.03307 0.03586 0.05847 0.09773 0.13714 0.14902 0.15246 0.15860 0.15936 0.15976 0.15995 0.15997 0.16000 0.16001 0.16003 0.16006 0.16016 0.16055 0.16199 0.19560 0.21843 0.21965 0.22001 0.22031 0.22335 0.22585 0.22892 0.23096 0.23661 0.24027 0.24539 0.24818 0.24999 0.25003 0.25064 0.25351 0.26037 0.26911 0.30652 0.33415 0.35111 0.35120 0.35133 0.35152 0.35156 0.35171 0.35177 0.35186 0.35196 0.35250 0.35268 0.35268 0.35524 0.37385 0.39915 0.41644 0.42111 0.42223 0.42229 0.42396 0.42596 0.43014 0.43671 0.45295 0.45503 0.45885 0.45995 0.46181 0.46337 0.46483 0.46491 0.46493 0.46604 0.46646 0.47006 0.47085 0.50901 0.55541 0.70218 0.74536 0.81467 0.82562 0.94313 RFO step: Lambda=-1.52339636D-07. 1 2 0.00138234 0.00000075 0.00000052 0.00000029 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 R36 R37 R38 R39 R40 R41 R42 R43 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.05527 2.44845 2.44741 2.56265 2.64177 1.95550 2.56142 2.48747 2.65949 2.78063 2.69293 2.69397 2.69261 2.80992 2.69425 2.68987 2.64898 2.07147 2.64789 2.06364 2.67436 2.67689 2.06526 2.06564 2.66066 2.06767 2.66792 2.06165 2.67502 2.07040 2.67006 2.07051 2.07047 2.68751 2.69440 2.66206 2.06859 2.65581 2.06689 2.67309 2.06600 2.68089 2.06713 2.11974 2.04284 2.12000 2.05051 2.06477 2.16080 2.06104 2.06135 2.00463 2.06648 2.11941 2.09730 2.06885 2.14490 2.06909 2.09653 2.09382 2.09283 2.08901 2.07632 2.11783 2.01143 2.03037 2.24138 2.08019 2.08321 2.11978 2.07800 2.12348 2.08170 2.08574 2.11934 2.07809 2.10892 2.07325 2.10102 2.10015 2.08885 2.09415 2.09826 2.08922 2.09569 2.10596 2.08359 2.09363 2.08396 2.09922 2.10000 2.00527 2.19298 2.08473 2.10629 2.06643 2.11042 2.09749 2.08387 2.10171 2.07787 2.09849 2.10683 2.08620 2.09826 2.09871 2.08755 2.08196 2.11367 3.10886 0.00402 3.12680 -0.01267 -0.05317 3.09054 -0.05437 3.08797 3.11677 3.03888 -0.10357 0.00166 -3.13838 -3.13980 0.00334 2.99746 -0.16596 -3.13733 0.00074 0.00218 3.14025 3.13612 -0.01098 -0.00331 3.13277 -0.37658 2.76588 2.73610 -0.40463 3.11253 -0.03041 -0.00142 3.13883 -3.10587 0.04511 0.00681 -3.12539 0.00025 3.14063 -3.13783 0.00255 0.00201 3.14058 -3.13394 0.00463 -3.14157 0.00120 -0.00156 3.14121 3.14043 0.00179 0.00042 -3.13821 -0.00316 3.13439 3.13980 -0.00583 -0.00770 3.13597 3.12447 -0.01504 0.00237 3.14087 -3.13517 0.00333 0.00304 -3.13545 -3.14064 0.00405 3.13842 -0.01293 0.01719 -3.13416 -3.12936 -0.00444 -0.01050 3.11442 -0.01075 3.13346 3.14086 0.00188 -0.00238 3.13357 -3.12713 0.00883 -3.13807 -0.00241 0.00089 3.13655 -3.13853 0.00897 0.00870 -3.12698 -0.00002 -0.00005 -0.00005 0.00004 0.00000 -0.00003 0.00004 0.00013 -0.00004 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 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 0.00000 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 0.00000 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 -0.00009 -0.00004 -0.00004 -0.00002 0.00003 -0.00003 0.00016 0.00003 -0.00021 0.00001 -0.00010 -0.00004 -0.00003 0.00004 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00013 -0.00005 -0.00009 -0.00007 0.00025 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00021 -0.00011 0.00033 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-0.00003 0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00007 0.00054 -0.00014 -0.00010 -0.00064 -0.00060 -0.00018 0.00024 -0.00023 -0.00046 -0.00094 -0.00001 0.00000 -0.00003 -0.00002 -0.00010 -0.00016 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00009 0.00057 -0.00003 0.00045 -0.00016 -0.00025 -0.00005 -0.00014 0.00016 0.00031 0.00005 0.00019 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00006 0.00006 0.00002 0.00003 -0.00004 -0.00011 -0.00018 0.00011 0.00004 0.00014 0.00007 -0.00011 -0.00004 -0.00004 0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00007 -0.00005 -0.00013 -0.00001 0.00006 0.00002 0.00009 0.00001 -0.00004 0.00010 0.00005 0.00008 -0.00003 0.00001 -0.00009 -0.00008 0.00003 -0.00003 0.00007 -0.00012 -0.00007 -0.00006 0.00000 0.00000 -0.00004 0.00024 0.00022 -0.00023 -0.00002 -0.00021 -0.00004 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00003 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00007 0.00001 -0.00007 -0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00005 -0.00016 0.00014 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00004 -0.00029 -0.00013 0.00041 -0.00003 -0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00004 0.00007 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00013 -0.00003 0.00003 -0.00008 0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00061 0.00009 0.00010 -0.00054 -0.00053 -0.00006 0.00028 -0.00013 0.00000 -0.00038 -0.00013 -0.00012 0.00004 0.00005 -0.00102 -0.00133 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00083 0.00122 0.00081 0.00119 -0.00006 -0.00005 -0.00004 -0.00002 0.00003 0.00013 0.00001 0.00010 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00006 -0.00007 0.00001 -0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00003 -0.00007 0.00026 0.00022 0.00014 -0.00002 -0.00019 -0.00034 -0.00013 0.00000 -0.00009 0.00005 -0.00001 -0.00001 0.00015 0.00014 0.00002 -0.00007 -0.00012 -0.00020 0.00006 0.00014 0.00006 0.00014 4.05515 2.44839 2.44734 2.56265 2.64177 1.95546 2.56167 2.48768 2.65926 2.78061 2.69272 2.69393 2.69257 2.80990 2.69420 2.68985 2.64894 2.07146 2.64785 2.06364 2.67433 2.67686 2.06524 2.06563 2.66061 2.06765 2.66785 2.06162 2.67497 2.07039 2.67002 2.07049 2.07044 2.68752 2.69440 2.66202 2.06856 2.65574 2.06690 2.67302 2.06597 2.68090 2.06712 2.11979 2.04282 2.11995 2.05035 2.06492 2.16079 2.06104 2.06135 2.00457 2.06649 2.11936 2.09734 2.06884 2.14491 2.06908 2.09650 2.09380 2.09288 2.08901 2.07629 2.11788 2.01114 2.03025 2.24180 2.08016 2.08318 2.11984 2.07797 2.12355 2.08167 2.08570 2.11942 2.07807 2.10892 2.07326 2.10101 2.10015 2.08887 2.09412 2.09827 2.08921 2.09569 2.10596 2.08359 2.09364 2.08396 2.09921 2.10001 2.00516 2.19312 2.08470 2.10631 2.06636 2.11047 2.09750 2.08381 2.10175 2.07784 2.09849 2.10685 2.08620 2.09831 2.09866 2.08751 2.08197 2.11369 3.10887 0.00463 3.12689 -0.01258 -0.05371 3.09002 -0.05443 3.08825 3.11664 3.03889 -0.10395 0.00153 -3.13850 -3.13976 0.00339 2.99643 -0.16729 -3.13734 0.00072 0.00215 3.14021 3.13612 -0.01098 -0.00331 3.13278 -0.37575 2.76710 2.73690 -0.40343 3.11247 -0.03045 -0.00146 3.13880 -3.10584 0.04524 0.00681 -3.12529 0.00026 3.14063 -3.13780 0.00257 0.00204 3.14057 -3.13391 0.00462 -3.14155 0.00124 -0.00155 3.14124 3.14038 0.00178 0.00039 -3.13822 -0.00313 3.13441 3.13981 -0.00583 -0.00767 3.13599 3.12441 -0.01512 0.00238 3.14083 -3.13515 0.00330 0.00300 -3.13544 -3.14067 0.00407 3.13840 -0.01301 0.01746 -3.13395 -3.12922 -0.00446 -0.01068 3.11408 -0.01088 3.13346 3.14077 0.00193 -0.00239 3.13356 -3.12698 0.00897 -3.13806 -0.00248 0.00077 3.13635 -3.13848 0.00911 0.00876 -3.12684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000019 0.005987 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895098e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 6 6 7 8 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 7 7 5 9 32 13 8 13 14 22 11 12 13 17 18 15 28 16 29 15 16 30 31 19 33 20 34 21 35 21 36 37 23 24 25 38 26 39 27 40 27 41 2.146 1.2957 1.2951 1.3561 1.398 1.0348 1.3554 1.3163 1.4073 1.4714 1.425 1.4256 1.4249 1.4869 1.4257 1.4234 1.4018 1.0962 1.4012 1.092 1.4152 1.4166 1.0929 1.0931 1.408 1.0942 1.4118 1.091 1.4156 1.0956 1.4129 1.0957 1.0956 1.4222 1.4258 1.4087 1.0946 1.4054 1.0938 1.4145 1.0933 1.4187 1.0939 -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 = 0.0001|-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|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 9 4 8 2 2 3 6 4 4 11 13 13 17 9 9 15 9 9 16 5 5 6 7 7 15 11 11 14 12 12 14 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 4 4 4 5 6 7 7 7 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 25 25 25 26 26 26 27 27 27 9 32 32 13 13 3 14 14 22 11 12 12 17 18 18 15 28 28 16 29 29 6 10 10 15 16 16 14 30 30 14 31 31 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 23 24 24 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 121.452 117.0463 121.4672 117.4856 118.3026 123.8047 118.0889 118.1064 114.8566 118.4005 121.4331 120.1663 118.5362 122.8936 118.5501 120.1222 119.9673 119.9102 119.6916 118.9646 121.343 115.2463 116.3318 128.4219 119.186 119.3594 121.4545 119.0608 121.6666 119.2726 119.5043 121.4294 119.0661 120.8323 118.7882 120.3795 120.3295 119.6823 119.986 120.2216 119.7037 120.0742 120.6626 119.3809 119.9564 119.4023 120.2763 120.3211 114.8937 125.6485 119.4462 120.6814 118.398 120.9182 120.1775 119.3967 120.4188 119.0529 120.2345 120.7124 119.5306 120.2215 120.2471 119.6076 119.2874 121.1042 -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 = -0.0001|-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|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 32 5 5 32 32 4 4 13 8 8 2 2 3 3 6 6 4 4 12 12 4 4 11 11 17 17 18 18 13 13 18 18 13 13 17 17 9 9 28 28 9 9 29 29 7 7 16 16 7 7 15 15 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 36 8 8 24 24 8 8 23 23 22 22 38 38 22 22 39 39 23 23 40 40 24 24 41 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 9 9 9 9 13 13 8 13 13 14 14 14 14 22 22 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 13 13 11 12 11 12 6 10 22 5 10 15 16 15 16 23 24 15 28 15 28 16 29 16 29 5 6 5 6 19 33 19 33 20 34 20 34 14 30 14 30 14 31 14 31 11 30 11 30 12 31 12 31 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 1 26 1 26 1 25 1 178.1245 0.23 179.1524 -0.7262 -3.0462 177.0752 -3.1154 176.9278 178.5776 174.1152 -5.9343 0.0952 -179.8159 -179.8974 0.1915 171.7417 -9.5086 -179.7556 0.0426 0.1246 179.9228 179.6867 -0.6291 -0.1899 179.4944 -21.5767 158.4732 156.7668 -23.1833 178.335 -1.7421 -0.0814 179.8414 -177.9532 2.5849 0.3901 -179.0719 0.0141 179.9447 -179.7842 0.1464 0.1153 179.9418 -179.5613 0.2652 -179.9987 0.069 -0.0896 179.9782 179.9333 0.1027 0.0243 -179.8063 -0.1812 179.5875 179.8972 -0.3341 -0.4413 179.6777 179.019 -0.8619 0.136 179.9587 -179.6319 0.1909 0.1744 -179.6482 -179.9453 0.232 179.8185 -0.7411 0.9852 -179.5744 -179.299 -0.2543 -0.6014 178.4434 -0.6157 179.534 179.958 0.1078 -0.1365 179.5406 -179.1714 0.5057 -179.7984 -0.1383 0.0511 179.7112 -179.8248 0.5141 0.4982 -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|-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 0 0 0 0 0 0 0 457.14006999999975 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.834202 0.000000 13.860290 2.195252 0.000000 8.380675 6.324358 6.324111 0.000000 8.882276 7.279817 6.922460 1.347700 0.000000 6.790461 8.907650 8.952236 2.638436 2.354811 0.000000 12.780566 1.254889 1.254810 5.620090 6.418987 8.254230 0.000000 6.266008 9.115927 9.253062 3.087458 2.969799 1.251893 8.517452 0.000000 9.356656 4.949690 4.949482 1.401909 2.393306 4.038151 4.218182 4.397509 0.000000 8.966964 9.677753 9.150993 3.635306 2.420841 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0.11647 0.45248 1.15978 0.83012 0.89308 0.78281 1.02734 0.96613 0.91025 0.09975 0.05909 0.27860 1.15989 0.83000 0.90706 0.83034 0.85680 0.94130 1.08448 0.19903 0.13281 0.12455 1.15951 0.83051 0.89707 0.58234 1.02608 0.96304 0.98417 0.17160 0.05702 0.30269 1.15996 0.82994 0.91003 0.86948 0.84120 0.92402 1.08952 0.19033 0.10084 0.12696 1.17437 0.81403 0.77537 0.25751 0.83201 0.96512 0.79582 -0.07985 -0.20827 0.17230 1.17428 0.81382 0.75869 0.41833 0.93628 0.90396 0.80535 -0.26543 -0.07759 0.20295 1.17428 0.81412 0.74586 0.53747 0.93233 0.91551 0.80842 0.15109 0.06879 0.25725 1.17429 0.81410 0.74957 0.53799 0.91590 0.94783 0.78838 0.02731 0.15464 0.23301 1.17420 0.81381 0.77168 0.30141 0.86611 0.90762 0.84505 0.08576 0.07981 0.21647 1.17424 0.81401 0.76758 0.29818 0.80392 0.95645 0.87655 -0.06385 -0.23054 0.21143 1.17436 0.81405 0.75646 0.54285 0.92199 0.95982 0.74612 0.08681 0.14939 0.20641 1.17436 0.81400 0.75573 0.55547 0.94647 0.93861 0.74089 0.12408 0.09889 0.21290 1.17433 0.81398 0.75342 0.54106 0.96059 0.91729 0.75829 0.19568 0.03661 0.21494 1.17432 0.81398 0.75087 0.55641 0.92648 0.94375 0.77224 0.06458 0.12613 0.23937 1.17438 0.81409 0.75565 0.51837 0.92930 0.93849 0.75735 0.00435 0.10308 0.23754 1.17437 0.81410 0.75612 0.50690 0.94755 0.91925 0.76021 0.16532 -0.03485 0.23250 1.17439 0.81412 0.75810 0.51231 0.92586 0.94120 0.75487 0.00360 0.12423 0.22889 1.17428 0.81379 0.77150 0.32611 0.92362 0.88795 0.81639 -0.16381 -0.12988 0.20111 1.17433 0.81405 0.75380 0.52484 0.94278 0.90754 0.79258 0.18472 0.03324 0.24023 1.17433 0.81404 0.75451 0.52789 0.90890 0.94610 0.78670 0.04838 0.18423 0.23128 1.17437 0.81406 0.75849 0.49687 0.91115 0.94773 0.76826 -0.07710 0.13173 0.20256 1.17438 0.81406 0.75879 0.49627 0.95732 0.90249 0.76681 0.18198 -0.12983 0.20208 1.17444 0.81404 0.74428 0.67437 0.90057 0.85490 0.81692 0.08661 0.05997 0.28060 0.51772 0.24973 0.51262 0.20871 0.51042 0.20229 0.51042 0.20116 0.50067 0.20196 0.51630 0.21752 0.52077 0.25337 0.51971 0.24179 0.51996 0.24498 0.51970 0.24051 0.51723 0.25932 0.51528 0.24068 0.51602 0.22494 0.51595 0.22436 -8.6404 1.3600 -0.3545 8.7540 -219.5031 -151.6546 -178.7147 3.6529 -1.6558 2.5356 -36.2123 31.6362 4.5761 3.6529 -1.6558 2.5356 -383.6246 297.9462 15.4594 45.9309 199.8897 -12.3749 110.4190 71.9245 9.3814 0.1890 -19776.6954 -8328.3910 -280.9174 -697.6180 -187.3862 -1286.0119 28.0452 -80.9401 -94.8564 -4188.0749 -2793.1909 -1688.8063 0.8347 2.9102 -444.5867 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 0 0 0 0 0 0 0 457.14006999999975 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.503312 0.000000 14.563796 2.285445 0.000000 8.914030 6.380186 6.393310 0.000000 9.329278 7.372507 7.023262 1.356095 0.000000 7.120164 8.880377 8.970309 2.583384 2.333461 0.000000 13.460944 1.295666 1.295112 5.673608 6.506627 8.242508 0.000000 6.387416 10.158310 10.283393 3.893523 3.533084 1.316310 9.547878 0.000000 9.946125 5.018541 5.017489 1.397967 2.402430 3.975833 4.276073 5.285441 0.000000 9.341898 9.759618 9.223217 3.660514 2.415833 2.606253 8.834497 2.957954 4.818072 0.000000 9.774793 4.174355 4.801867 2.425367 3.682449 4.754937 3.770466 6.006090 1.425588 6.068904 0.000000 11.298819 4.808253 4.178404 2.462140 2.849275 4.931654 3.775934 6.229333 1.424866 5.079491 2.470631 0.000000 8.509323 8.634084 8.373587 2.317951 1.355446 1.407342 7.821942 2.338788 3.617277 1.486947 4.740635 4.203102 0.000000 12.196313 2.374706 2.374458 4.202204 5.062478 6.772922 1.471447 8.079447 2.804627 7.419944 2.427968 2.434143 6.364452 0.000000 10.975542 2.773166 3.651970 3.710876 4.850644 6.137922 2.489766 7.400929 2.450105 7.265980 1.401778 2.845143 6.018490 1.415211 0.000000 12.350584 3.655075 2.777638 3.730847 4.249207 6.273109 2.493122 7.580854 2.443667 6.460004 2.835346 1.401205 5.601979 1.416552 2.470152 0.000000 10.689970 9.684563 8.851176 4.143265 2.807766 3.822503 8.643565 4.308737 5.016678 1.425737 6.383077 4.902565 2.503844 7.317136 7.414701 6.183610 0.000000 9.055507 11.062587 10.567613 4.851662 3.709347 3.169687 10.163232 2.944720 6.087887 1.423420 7.270818 6.422630 2.556570 8.739443 8.518416 7.804889 2.449221 0.000000 11.637490 10.895776 9.882708 5.543276 4.199730 5.043670 9.797760 5.301312 6.368523 2.464293 7.755159 6.113363 3.806793 8.532235 8.735818 7.315270 1.407958 2.827947 0.000000 10.164410 12.133932 11.440581 6.089603 4.846422 4.570878 11.157495 4.271835 7.240102 2.459448 8.499429 7.384140 3.840731 9.775883 9.688124 8.724258 2.817955 1.411804 2.442140 0.000000 11.405950 12.068381 11.140524 6.387735 5.052780 5.354525 11.003072 5.293926 7.369982 2.851207 8.720713 7.262227 4.337008 9.694219 9.794481 8.519910 2.447969 2.454420 1.415562 1.412933 0.000000 4.967311 10.571551 10.978335 4.659604 4.640804 2.310925 10.116640 1.425038 5.975703 4.379332 6.407987 7.106374 3.616687 8.676753 7.802230 8.383070 5.727202 4.265053 6.718921 5.531540 6.643679 0.000000 4.423911 11.959024 12.367387 6.022768 5.885586 3.575082 11.511521 2.399893 7.357470 5.192512 7.798172 8.456091 4.736094 10.070382 9.190929 9.753328 6.524693 4.757379 7.321805 5.810019 7.020408 1.422171 0.000000 4.423645 9.891116 10.559078 4.557318 4.928413 2.816315 9.586470 2.536149 5.699660 5.291141 5.830477 6.980207 4.219046 8.205127 7.171748 8.131835 6.596499 5.394046 7.727070 6.734856 7.794287 1.425817 2.459520 0.000000 3.099273 12.657693 13.270124 7.052243 7.090991 4.763685 12.330649 3.712532 8.316512 6.580433 8.566399 9.513035 6.025259 10.926698 9.925380 10.751120 7.918436 6.143772 8.730472 7.167872 8.405840 2.459990 1.408702 2.842159 0.000000 3.097794 10.717399 11.595621 5.842389 6.311914 4.216378 10.548117 3.795889 6.885080 6.653446 6.815307 8.221187 5.621321 9.227963 8.083233 9.297345 7.973361 6.644415 9.069496 7.932503 9.059004 2.454110 2.831555 1.405393 2.467163 0.000000 2.145957 12.079393 12.907134 6.964074 7.260280 5.006011 11.882113 4.241995 8.100461 7.196979 8.125582 9.398553 6.382425 10.537913 9.420859 10.536612 8.545272 6.954198 9.505604 8.112509 9.320707 2.821370 2.433247 2.439913 1.414536 1.418668 0.000000 8.817020 4.834898 5.774654 2.652878 4.007669 4.512176 4.654827 5.657200 2.189762 6.255309 1.096177 3.462740 4.821527 3.425104 2.167720 3.931489 6.774994 7.343221 8.177368 8.653914 9.029542 5.829077 7.192530 5.080241 7.826827 5.935370 7.269712 0.000000 11.577960 5.786713 4.853501 2.693253 2.519964 4.816695 4.668930 6.050337 2.174813 4.417136 3.452010 1.092029 3.823007 3.435346 3.936849 2.178934 4.037987 5.764425 5.155211 6.590046 6.343365 7.098231 8.385615 7.180122 9.546846 8.500194 9.586394 4.353741 0.000000 11.081899 2.426526 3.973889 4.605829 5.825343 6.889108 2.687638 8.102763 3.452653 8.230616 2.183551 3.937581 6.922940 2.170197 1.092888 3.450015 8.447544 9.447307 9.786111 10.659553 10.821183 8.347636 9.714659 7.568676 10.324464 8.328632 9.690271 2.522197 5.029445 0.000000 13.384191 3.975576 2.429839 4.636505 4.935924 7.102474 2.688986 8.392621 3.446344 6.955857 3.927932 2.180727 6.283033 2.169325 3.448509 1.093092 6.483880 8.299117 7.471466 9.086024 8.729856 9.285931 10.636290 9.116104 11.688190 10.316501 11.533538 5.024107 2.539229 4.332846 0.000000 7.911379 6.802460 7.109004 1.034805 2.045971 2.128242 6.259107 3.363135 2.129656 3.945906 2.643021 3.404318 2.468234 4.809139 4.039024 4.570022 4.699737 4.949841 6.094444 6.289626 6.782546 3.873342 5.264253 3.602319 6.187737 4.844139 6.001345 2.423743 3.724384 4.762029 5.542757 0.000000 11.074584 8.788459 7.885138 3.694996 2.462409 4.048250 7.720027 4.785603 4.336439 2.175411 5.719493 4.053997 2.685767 6.437303 6.639124 5.269541 1.094163 3.437040 2.176629 3.912093 3.441746 6.152020 7.084067 6.853349 8.441943 8.244765 8.942532 6.231204 3.166706 7.689732 5.528248 4.416869 0.000000 8.100948 11.325202 11.024829 5.010962 4.073587 2.899427 10.514815 2.333389 6.331343 2.180445 7.378465 6.865374 2.787895 9.065619 8.690700 8.257552 3.440476 1.090978 3.918844 2.173251 3.440409 3.472352 3.861802 4.645039 5.208176 5.807656 6.033859 7.300753 6.338200 9.547759 8.850879 4.894757 4.340758 0.000000 12.663043 11.023469 9.822534 6.145386 4.838050 5.971843 9.869217 6.316276 6.794128 3.453300 8.197246 6.334717 4.673818 8.697684 9.055125 7.409261 2.170587 3.923529 1.095611 3.437234 2.181413 7.735602 8.358324 8.707085 9.765766 10.062633 10.529106 8.724131 5.316756 10.124654 7.417899 6.803384 2.504213 5.014400 0.000000 10.161414 13.124074 12.472632 7.005546 5.815213 5.252290 12.169034 4.730507 8.201433 3.447595 9.419298 8.404673 4.723539 10.777401 10.640101 9.751653 3.913611 2.170598 3.436919 1.095666 2.177826 5.829371 5.879692 7.092410 7.155877 8.178481 8.199244 9.507425 7.631614 11.588116 10.127746 7.113094 5.007738 2.494670 4.345815 0.000000 12.281922 13.013977 11.977982 7.460835 6.117900 6.434152 11.914324 6.304551 8.402647 3.946850 9.770234 8.211776 5.432562 10.643373 10.809697 9.423022 3.441239 3.446921 2.183608 2.181718 1.095645 7.618399 7.884677 8.811903 9.244951 10.044765 10.230163 10.107356 7.248771 11.849261 9.552729 7.875520 4.348528 4.344626 2.516991 2.513181 0.000000 5.282229 12.555217 12.796364 6.408514 6.048816 3.865463 12.018567 2.563958 7.787028 4.927794 8.383501 8.766229 4.786323 10.558298 9.784033 10.111896 6.196538 4.286907 6.816487 5.150486 6.371448 2.168321 1.094649 3.442271 2.183423 3.925923 3.434936 7.879818 8.566651 10.387926 10.928201 5.777375 6.871043 3.428401 7.848804 5.115143 7.153032 0.000000 5.271052 8.843429 9.536326 3.727468 4.302848 2.549222 8.549351 2.800740 4.760006 5.125991 4.813471 6.074826 3.859416 7.183717 6.137259 7.167003 6.347220 5.468432 7.580658 6.865449 7.811484 2.181791 3.447700 1.093753 3.935756 2.174396 3.436390 4.064800 6.367101 6.534068 8.170769 2.743744 6.465333 4.856662 8.508368 7.349967 8.870591 4.338581 0.000000 3.171280 13.730363 14.327187 8.074322 8.037802 5.717411 13.397621 4.574739 9.359027 7.315937 9.635637 10.530517 6.909907 11.989094 10.996953 11.787113 8.626886 6.738457 9.323164 7.618072 8.877915 3.450696 2.175019 3.935434 1.093278 3.458860 2.185368 8.899526 10.521441 11.395912 12.709299 7.234526 9.217020 5.795455 10.356001 7.476324 9.634887 2.521664 5.029023 0.000000 3.158494 10.418109 11.484034 6.142823 6.802227 4.906740 10.373042 4.700100 7.018717 7.439093 6.735163 8.399769 6.287459 9.131877 7.901830 9.359272 8.724067 7.537096 9.886374 8.862133 9.955315 3.447622 3.925349 2.172397 3.455570 1.093878 2.184631 5.770336 8.802128 8.012618 10.410191 5.121904 8.905068 6.731888 10.854962 9.148051 10.965217 5.019738 2.509791 4.359854 0.000000 0.1446080 0.0469972 0.0355760 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17955 NPrTT= 92829 LenC2= 14001 LenP2D= 42961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 4.73D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1165.88108195342 -1165.30576610221 0.575315851217 -1163.95171214324 1.354053958970 -1166.23271646084 -2.281004317601 -1166.32300600292 -0.090289542076 -1166.33605337842 -0.013047375501 -1166.35204004425 -0.015986665830 -1166.35840509551 -0.006365051259 -1166.35929314535 -0.000888049848 -1166.35942564047 -0.000132495120 -1166.35949111785 -0.000065477374 -1166.35950917492 -0.000018057075 -1166.35951514507 -0.000005970145 -1166.35951656479 -0.000001419719 -1166.35951681399 -0.000000249198 -1166.35951682792 -0.000000013936 -1166.35951682936 -0.000000001436 -1166.35951682968 -0.000000000319 -1166.35951682974 -0.000000000069 -1166.35951683 19 1.154803864701e+03 -6.928832815405e+03 2.499099796513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 290423 IEndB= 290423 NGot= 939524096 MDV= 939340014 LenX= 939340014 LenY= 939250172 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. Fock matrices will be formed incrementally for 20 cycles. -3.39941126e+00 5.35068361e-01 -1.39473843e-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 35 36 37 38 39 40 41 53 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013002700 -0.018685503 -0.003529490 0.012027572 -0.053565998 -0.005479516 0.028603571 0.045868675 0.008269933 0.020877080 -0.018685833 0.000629203 -0.005783572 0.020995814 -0.003166205 0.006220912 0.011011953 -0.044661595 -0.005108419 0.000749131 -0.000438017 -0.013486316 -0.014878789 0.041227723 -0.021082688 0.010403667 -0.001209027 0.009309949 -0.016038046 -0.003331863 0.001271064 -0.012049730 -0.001119438 0.012043106 0.015988283 0.003086876 0.028307759 0.031540308 0.002219030 -0.014128038 0.002396564 -0.001084078 -0.010798942 -0.016415243 -0.002913659 -0.006009280 0.016430903 0.001649669 0.013817993 0.016494060 0.002845170 -0.018298789 -0.000413426 -0.001937564 0.008205144 0.004128352 0.001525124 -0.008843371 0.000320297 -0.000587675 -0.008835232 0.012650018 0.000994631 -0.011909319 -0.018122764 0.007420814 0.008664294 -0.005690520 0.001058980 -0.009148991 0.007354332 0.001860789 0.008361074 -0.009894710 -0.000492262 -0.011414708 0.004612600 0.000089585 0.001638131 0.001757739 0.000602800 -0.003947209 -0.004698600 -0.001185225 -0.005861469 0.001194790 -0.000518450 0.006576898 -0.001825100 0.000364011 0.006691986 -0.000602127 0.000526136 -0.003723473 -0.010829002 -0.002557786 0.004227880 -0.005529295 -0.000403053 -0.000587502 -0.006445261 -0.001753673 0.003808053 0.004692487 0.001162778 -0.006210296 0.000451647 -0.000576853 -0.002989457 0.005876466 0.000526548 0.006024409 -0.000419638 0.001534273 -0.001553131 0.005320309 0.001093066 0.000771998 -0.004683050 -0.000908153 -0.004725971 -0.000765761 -0.000833557 0.053565998 0.012510106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.41880569295 -1166.41910365928 -0.000297966325 -1166.41909720677 0.000006452505 -1166.41910443705 -0.000007230281 -1166.41910561824 -0.000001181187 -1166.41910604277 -0.000000424533 -1166.41910605836 -0.000000015583 -1166.41910605887 -0.000000000513 -1166.41910606042 -0.000000001554 -1166.41910606045 -0.000000000030 -1166.41910606053 -0.000000000073 -1166.41910606 11 1.152976748445e+03 -6.816580895895e+03 2.444617268244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 290423 IEndB= 290423 NGot= 939524096 MDV= 939340014 LenX= 939340014 LenY= 939250172 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791119 -18.790982 -14.202733 -14.097764 -14.070233 -14.066944 -14.066259 -9.991056 -9.990468 -9.984417 -9.973614 -9.968176 -9.948424 -9.946342 -9.944665 -9.944410 -9.944327 -9.943555 -9.942364 -9.935904 -9.933683 -9.916812 -9.915141 -9.914729 -9.914583 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0.169296 0.170871 0.179385 0.188130 0.190812 0.203721 0.209341 0.212406 0.223120 0.224887 0.241932 0.243318 0.251565 0.255707 0.260070 0.262147 0.264353 0.270306 0.272879 0.284543 0.287908 0.300803 0.303319 0.304636 0.310485 0.317271 0.319292 0.322801 0.324828 0.328423 0.331442 0.334252 0.338440 0.339681 0.346780 0.355079 0.356509 0.358780 0.361870 0.363713 0.370831 0.374814 0.376562 0.380308 0.382386 0.386144 0.389313 0.395647 0.397718 0.399695 0.403000 0.404392 0.410257 0.412409 0.417215 0.419329 0.421192 0.429942 0.446967 0.449554 0.452134 0.457527 0.460996 0.467300 0.478907 0.495343 0.503310 0.519515 0.527062 0.538142 0.541914 0.550269 0.558623 0.577397 0.585752 0.590302 0.596376 0.600606 0.603888 0.608852 0.614457 0.619104 0.625086 0.634952 0.637048 0.641383 0.654648 0.660302 0.672926 0.682647 0.687035 0.694401 0.719627 0.740749 0.745405 0.754395 0.766483 0.788022 0.801672 0.823361 0.844687 0.876801 0.878570 0.893892 0.894341 0.901587 0.906462 0.923133 0.924126 0.934980 0.937181 0.954332 0.963727 0.972090 0.975063 0.985324 0.991112 1.022583 1.029319 1.050792 1.053993 1.074246 1.100068 1.114022 1.127787 1.154364 1.166550 1.178421 1.186533 1.223511 1.251887 1.256007 1.288818 1.310105 1.330762 1.339423 1.399916 1.424575 1.440320 1.465299 1.479022 1.525617 1.541562 1.554426 1.752262 12.827834 22.232724 22.243154 22.279910 22.493220 22.503950 22.514851 22.528830 22.540497 22.548012 22.588447 22.591188 22.596970 22.647996 22.664806 22.675937 22.682005 22.734570 22.739310 22.769623 31.349989 31.419539 31.468137 31.533226 31.569164 41.455976 41.563840 29.116936 29.117076 22.046900 22.044127 22.045662 22.045708 22.045015 15.954496 15.956118 15.957895 15.954671 15.954871 15.955115 15.955137 15.954582 15.954652 15.954740 15.954583 15.954435 15.954468 15.954766 15.956109 15.955228 15.954877 15.955719 15.954523 2.487533 2.004590 2.112328 2.813856 1.743315 1.555302 1.688093 1.565325 1.781966 1.804692 1.623449 1.624340 1.705066 1.419257 1.594901 1.541285 1.688186 1.517572 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.03675 0.96089 0.98506 0.78787 1.05666 0.70884 0.41480 0.84216 0.02692 0.01251 0.02722 1.13276 0.85884 0.99002 0.93020 1.30518 0.92989 1.05170 0.42478 0.22090 0.37807 1.13276 0.85884 0.99030 0.93023 1.20763 1.02530 1.05354 0.37116 0.27125 0.37854 1.15914 0.83104 0.83128 0.75588 0.99456 0.95515 1.14548 0.14860 0.15690 0.42120 1.15987 0.83007 0.89741 0.79982 1.01603 0.99858 0.85346 0.09133 0.13880 0.26893 1.15978 0.83021 0.88552 0.80472 0.94735 1.08322 0.86164 0.04775 0.25140 0.29400 1.15966 0.83048 0.89332 0.64728 1.00212 0.94186 0.96637 0.17658 0.05030 0.31301 1.15997 0.82994 0.90216 0.87256 0.93249 1.07409 0.82688 0.01046 0.23508 0.27013 1.17440 0.81409 0.77307 0.29281 0.82533 0.95733 0.79014 -0.07446 -0.22979 0.18290 1.17435 0.81395 0.75537 0.43424 0.92303 0.87507 0.80830 -0.17167 -0.07556 0.16426 1.17433 0.81414 0.74696 0.55740 0.92467 0.91132 0.79512 0.14539 0.07325 0.25485 1.17433 0.81412 0.75042 0.55341 0.91176 0.93909 0.77965 0.04254 0.14398 0.23159 1.17434 0.81406 0.77230 0.34661 0.84730 0.88850 0.83110 0.05497 0.06394 0.21796 1.17436 0.81404 0.76651 0.35843 0.77881 0.94916 0.85430 -0.06628 -0.23806 0.22058 1.17439 0.81407 0.75662 0.55561 0.91717 0.95205 0.74305 0.08398 0.13221 0.20931 1.17439 0.81403 0.75600 0.56616 0.93740 0.93521 0.73753 0.10743 0.09403 0.21275 1.17439 0.81401 0.75459 0.56079 0.93573 0.90403 0.76758 0.18457 0.04002 0.21121 1.17439 0.81401 0.75580 0.55320 0.90970 0.93452 0.76425 0.09423 0.07689 0.23833 1.17441 0.81414 0.75471 0.52520 0.91162 0.91886 0.77693 0.03330 0.08668 0.23479 1.17441 0.81413 0.75441 0.52781 0.92842 0.90416 0.77417 0.15798 -0.01208 0.22269 1.17443 0.81416 0.75817 0.52554 0.90588 0.92659 0.76483 0.00889 0.14011 0.21086 1.17440 0.81405 0.77145 0.35016 0.90820 0.84917 0.82217 -0.08086 0.03123 0.16688 1.17442 0.81403 0.76032 0.55013 0.89474 0.93100 0.77386 0.09426 0.12005 0.21459 1.17438 0.81408 0.75736 0.52510 0.92710 0.89410 0.78881 0.17662 0.00801 0.20797 1.17440 0.81411 0.75805 0.51546 0.93221 0.88759 0.79229 0.17418 -0.10748 0.18976 1.17441 0.81408 0.75804 0.52246 0.88230 0.93222 0.79399 -0.03209 0.08017 0.20069 1.17458 0.81400 0.75117 0.67951 0.88302 0.80912 0.81598 0.10321 0.09331 0.24577 0.51279 0.25046 0.50892 0.20675 0.50627 0.20599 0.50615 0.20614 0.47678 0.20128 0.51348 0.23160 0.51267 0.21895 0.51572 0.25486 0.51585 0.25599 0.51555 0.25259 0.50999 0.22545 0.51128 0.23473 0.51240 0.23038 0.51250 0.23448 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 35 36 37 38 39 40 41 I O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.140340 -0.222335 -0.219544 -0.399224 -0.054309 -0.165581 0.019015 -0.113763 0.494173 0.298672 -0.397429 -0.340892 -0.011066 0.388147 -0.338451 -0.334939 -0.346931 -0.315324 -0.230650 -0.246108 -0.229466 0.193137 -0.327417 -0.273527 -0.130575 -0.126263 -0.369679 0.236753 0.284324 0.287745 0.287709 0.321934 0.254917 0.268382 0.229424 0.228157 0.231861 0.264556 0.253990 0.257220 0.253020 0.00000 -2.95146506e+00 -8.25416594e-02 4.03568601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5019 -0.2098 1.0258 7.5746 -219.6263 -153.8438 -175.7590 4.8834 8.1564 3.7711 -36.5499 29.2326 7.3174 4.8834 8.1564 3.7711 -385.1245 284.8735 22.7928 51.3863 148.5030 116.8909 89.5074 81.0248 19.9510 -4.9151 -21531.5683 -8871.9264 -583.4276 -1426.8014 1392.3215 -1859.7941 -122.7326 873.8575 -371.2633 -4394.7382 -3159.5027 -1779.3811 -235.1676 316.5369 -637.1454 0 -1166.4191061 7.106E-9 3.288E-5 -27.1739886,21.7336928,5.4402957,3.6306987,6.0640601,2.8036848 C01 [X(C19H14I1N5O2)] -2.9514651 -0.0825417 0.4035686 @ 0.000014986 0.000013868 0.000001117 -0.000011668 0.000052555 0.000013043 -0.000024004 -0.000039096 0.000010360 -0.000018453 -0.000047516 0.000038214 0.000037309 0.000039970 -0.000016379 0.000198714 0.000010175 -0.000034006 0.000007199 0.000005642 -0.000024564 -0.000183016 -0.000050015 0.000019288 0.000026394 -0.000021171 -0.000005712 0.000008337 0.000047655 -0.000009699 0.000010019 0.000011271 0.000002422 0.000004363 -0.000013209 -0.000009329 -0.000132896 -0.000010069 0.000050553 0.000000543 0.000004854 0.000006478 -0.000003443 0.000008709 0.000000661 -0.000006312 -0.000000886 0.000005216 -0.000023826 -0.000024867 -0.000021105 0.000026602 0.000018596 0.000024060 -0.000024471 0.000002744 -0.000005370 0.000006994 -0.000024794 0.000000220 0.000015977 -0.000017399 -0.000001167 0.000062829 0.000032016 0.000007700 -0.000003388 -0.000003509 -0.000005989 -0.000030874 -0.000032194 0.000002921 0.000017130 -0.000025140 -0.000004846 0.000016787 0.000024522 -0.000004943 -0.000014329 0.000009825 0.000011213 0.000002844 0.000010932 0.000001169 -0.000003760 -0.000000350 0.000002717 0.000002954 0.000010096 0.000001192 -0.000001669 -0.000002307 0.000000020 0.000019210 0.000019973 -0.000033737 -0.000003675 0.000004301 -0.000003696 -0.000005624 0.000008929 -0.000002236 -0.000009095 -0.000004754 -0.000004292 0.000005332 -0.000004015 0.000001984 0.000000498 -0.000011520 -0.000002489 0.000010268 -0.000006617 -0.000006063 -0.000000993 0.000002895 -0.000003628 0.000009464 0.000000997 -0.000006077 -0.000003256 -0.000001098 0.000004779 457.14006999999975 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000111334 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H14IN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 457.14006999999975 0 1 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11152.inp" -scrdir="/scratch/" chk=000111334-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 000111334 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 41 127 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000224 0.000049 0.100492 0.023086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.5677921053 299 699 299 93 93 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 41 41 41 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 0 0 0 0 0 0 0 457.14006999999975 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.503312 0.000000 14.563796 2.285445 0.000000 8.914031 6.380186 6.393311 0.000000 9.329278 7.372507 7.023262 1.356094 0.000000 7.120164 8.880377 8.970309 2.583384 2.333461 0.000000 13.460944 1.295666 1.295112 5.673609 6.506627 8.242508 0.000000 6.387416 10.158309 10.283393 3.893523 3.533084 1.316310 9.547878 0.000000 9.946125 5.018541 5.017490 1.397967 2.402430 3.975833 4.276073 5.285440 0.000000 9.341898 9.759618 9.223218 3.660514 2.415833 2.606252 8.834497 2.957954 4.818072 0.000000 9.774793 4.174356 4.801867 2.425367 3.682449 4.754937 3.770466 6.006089 1.425587 6.068904 0.000000 11.298819 4.808253 4.178404 2.462140 2.849275 4.931654 3.775934 6.229333 1.424867 5.079491 2.470631 0.000000 8.509323 8.634084 8.373588 2.317950 1.355446 1.407341 7.821942 2.338787 3.617277 1.486947 4.740634 4.203102 0.000000 12.196313 2.374706 2.374457 4.202205 5.062478 6.772922 1.471446 8.079447 2.804627 7.419944 2.427968 2.434143 6.364452 0.000000 10.975542 2.773166 3.651970 3.710876 4.850643 6.137921 2.489766 7.400928 2.450105 7.265980 1.401778 2.845143 6.018489 1.415211 0.000000 12.350584 3.655075 2.777637 3.730847 4.249208 6.273109 2.493122 7.580854 2.443667 6.460004 2.835346 1.401205 5.601980 1.416551 2.470152 0.000000 10.689969 9.684563 8.851177 4.143264 2.807766 3.822502 8.643565 4.308738 5.016678 1.425737 6.383077 4.902565 2.503844 7.317137 7.414701 6.183610 0.000000 9.055507 11.062587 10.567614 4.851661 3.709347 3.169687 10.163232 2.944720 6.087887 1.423420 7.270818 6.422630 2.556570 8.739443 8.518416 7.804889 2.449221 0.000000 11.637490 10.895777 9.882709 5.543275 4.199730 5.043670 9.797761 5.301313 6.368523 2.464294 7.755159 6.113364 3.806794 8.532236 8.735818 7.315271 1.407959 2.827948 0.000000 10.164410 12.133932 11.440581 6.089603 4.846422 4.570878 11.157495 4.271835 7.240102 2.459448 8.499428 7.384141 3.840732 9.775883 9.688124 8.724258 2.817955 1.411804 2.442139 0.000000 11.405949 12.068381 11.140523 6.387734 5.052779 5.354524 11.003072 5.293926 7.369982 2.851206 8.720713 7.262227 4.337008 9.694219 9.794480 8.519910 2.447969 2.454419 1.415561 1.412932 0.000000 4.967311 10.571551 10.978335 4.659603 4.640804 2.310925 10.116640 1.425038 5.975702 4.379332 6.407986 7.106374 3.616686 8.676753 7.802229 8.383070 5.727201 4.265052 6.718921 5.531540 6.643678 0.000000 4.423911 11.959024 12.367387 6.022768 5.885587 3.575082 11.511521 2.399893 7.357469 5.192512 7.798172 8.456092 4.736094 10.070383 9.190929 9.753329 6.524693 4.757378 7.321806 5.810019 7.020408 1.422172 0.000000 4.423645 9.891116 10.559078 4.557318 4.928413 2.816316 9.586470 2.536149 5.699660 5.291141 5.830476 6.980208 4.219046 8.205128 7.171748 8.131836 6.596499 5.394045 7.727071 6.734856 7.794286 1.425817 2.459521 0.000000 3.099272 12.657693 13.270124 7.052243 7.090991 4.763686 12.330648 3.712532 8.316511 6.580433 8.566398 9.513036 6.025258 10.926698 9.925380 10.751121 7.918436 6.143772 8.730472 7.167873 8.405840 2.459991 1.408702 2.842159 0.000000 3.097794 10.717398 11.595621 5.842389 6.311914 4.216378 10.548116 3.795889 6.885080 6.653446 6.815307 8.221187 5.621321 9.227963 8.083233 9.297346 7.973361 6.644414 9.069496 7.932503 9.059004 2.454111 2.831556 1.405393 2.467163 0.000000 2.145957 12.079393 12.907134 6.964074 7.260280 5.006011 11.882113 4.241994 8.100460 7.196978 8.125582 9.398553 6.382424 10.537914 9.420859 10.536612 8.545272 6.954197 9.505604 8.112509 9.320706 2.821370 2.433247 2.439913 1.414535 1.418668 0.000000 8.817020 4.834898 5.774653 2.652879 4.007669 4.512176 4.654826 5.657199 2.189761 6.255309 1.096176 3.462739 4.821527 3.425104 2.167719 3.931489 6.774994 7.343221 8.177368 8.653914 9.029541 5.829077 7.192531 5.080241 7.826827 5.935370 7.269712 0.000000 11.577960 5.786713 4.853502 2.693253 2.519964 4.816695 4.668930 6.050337 2.174814 4.417136 3.452011 1.092029 3.823007 3.435346 3.936849 2.178935 4.037987 5.764426 5.155211 6.590046 6.343364 7.098231 8.385616 7.180122 9.546847 8.500194 9.586394 4.353740 0.000000 11.081900 2.426525 3.973889 4.605830 5.825344 6.889109 2.687638 8.102763 3.452653 8.230616 2.183552 3.937581 6.922940 2.170197 1.092889 3.450015 8.447544 9.447307 9.786111 10.659553 10.821183 8.347636 9.714660 7.568676 10.324464 8.328633 9.690271 2.522197 5.029445 0.000000 13.384192 3.975576 2.429840 4.636505 4.935924 7.102474 2.688987 8.392621 3.446345 6.955857 3.927933 2.180727 6.283033 2.169325 3.448509 1.093092 6.483880 8.299118 7.471466 9.086024 8.729855 9.285931 10.636290 9.116104 11.688190 10.316501 11.533538 5.024107 2.539229 4.332846 0.000000 7.911379 6.802460 7.109004 1.034805 2.045972 2.128242 6.259107 3.363134 2.129656 3.945907 2.643020 3.404318 2.468234 4.809139 4.039024 4.570022 4.699737 4.949841 6.094444 6.289626 6.782546 3.873342 5.264254 3.602319 6.187737 4.844139 6.001345 2.423743 3.724384 4.762029 5.542757 0.000000 11.074584 8.788459 7.885138 3.694995 2.462409 4.048250 7.720028 4.785603 4.336439 2.175411 5.719492 4.053998 2.685767 6.437303 6.639123 5.269542 1.094163 3.437040 2.176629 3.912093 3.441745 6.152020 7.084067 6.853348 8.441943 8.244765 8.942531 6.231203 3.166706 7.689732 5.528248 4.416869 0.000000 8.100948 11.325203 11.024830 5.010962 4.073588 2.899427 10.514815 2.333389 6.331343 2.180445 7.378465 6.865375 2.787896 9.065619 8.690700 8.257553 3.440476 1.090978 3.918844 2.173251 3.440408 3.472352 3.861802 4.645040 5.208176 5.807656 6.033859 7.300753 6.338201 9.547760 8.850879 4.894758 4.340758 0.000000 12.663042 11.023470 9.822534 6.145385 4.838050 5.971843 9.869217 6.316276 6.794128 3.453299 8.197246 6.334717 4.673818 8.697684 9.055124 7.409261 2.170586 3.923529 1.095610 3.437233 2.181413 7.735601 8.358324 8.707085 9.765766 10.062633 10.529106 8.724131 5.316756 10.124654 7.417898 6.803384 2.504213 5.014400 0.000000 10.161414 13.124073 12.472632 7.005545 5.815213 5.252290 12.169034 4.730507 8.201432 3.447595 9.419298 8.404673 4.723539 10.777401 10.640100 9.751654 3.913611 2.170598 3.436919 1.095666 2.177826 5.829371 5.879692 7.092410 7.155878 8.178481 8.199244 9.507425 7.631615 11.588117 10.127745 7.113094 5.007737 2.494670 4.345814 0.000000 12.281922 13.013977 11.977982 7.460834 6.117899 6.434151 11.914324 6.304551 8.402647 3.946849 9.770234 8.211776 5.432562 10.643373 10.809697 9.423023 3.441238 3.446920 2.183607 2.181717 1.095645 7.618398 7.884676 8.811903 9.244951 10.044765 10.230162 10.107356 7.248772 11.849261 9.552729 7.875520 4.348528 4.344625 2.516991 2.513180 0.000000 5.282228 12.555216 12.796364 6.408513 6.048816 3.865463 12.018566 2.563958 7.787027 4.927793 8.383500 8.766229 4.786323 10.558298 9.784032 10.111896 6.196538 4.286907 6.816487 5.150486 6.371448 2.168320 1.094648 3.442271 2.183423 3.925923 3.434935 7.879818 8.566651 10.387927 10.928201 5.777375 6.871042 3.428401 7.848804 5.115143 7.153031 0.000000 5.271052 8.843429 9.536326 3.727468 4.302848 2.549222 8.549351 2.800740 4.760006 5.125991 4.813471 6.074826 3.859415 7.183717 6.137259 7.167003 6.347220 5.468431 7.580658 6.865449 7.811483 2.181791 3.447700 1.093753 3.935755 2.174396 3.436390 4.064800 6.367101 6.534069 8.170770 2.743744 6.465333 4.856662 8.508367 7.349967 8.870590 4.338580 0.000000 3.171280 13.730362 14.327187 8.074322 8.037802 5.717411 13.397620 4.574739 9.359026 7.315936 9.635637 10.530517 6.909907 11.989094 10.996953 11.787113 8.626885 6.738456 9.323164 7.618072 8.877915 3.450696 2.175018 3.935434 1.093278 3.458861 2.185368 8.899526 10.521441 11.395913 12.709299 7.234526 9.217020 5.795454 10.356000 7.476323 9.634886 2.521664 5.029023 0.000000 3.158495 10.418109 11.484034 6.142823 6.802227 4.906740 10.373041 4.700099 7.018716 7.439093 6.735162 8.399769 6.287459 9.131876 7.901829 9.359272 8.724067 7.537095 9.886374 8.862133 9.955314 3.447622 3.925349 2.172397 3.455569 1.093878 2.184632 5.770336 8.802127 8.012618 10.410191 5.121903 8.905067 6.731888 10.854961 9.148051 10.965216 5.019738 2.509791 4.359854 0.000000 C19H14IN5O2 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 0 0 0 0 0 0 0 457.14006999999975 AuxInfo=1/0/N:21,19,20,17,18,25,26,23,24,11,12,15,16,10,27,22,9,14,13,1,8,4,6,5,7,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,26.1,27.1/rA:41IO1O1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;s6;s4;;s9;s9;s5s6s10;s7;s11s14;s12s14;s10;s10;s17;s18;s19s20;s8;s22;s22;s23;s24;s1s25s26;s11;s12;s15;s16;s4;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1446080 0.0469972 0.0355760 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= 17955 NPrTT= 92829 LenC2= 14001 LenP2D= 42961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 4.73D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1165.95080735644 -1166.03786674835 -0.087059391915 -1164.48967624836 1.548190499987 -1164.40767450355 0.082001744814 -1163.41630906480 0.991365438755 -1166.33276893764 -2.916459872842 -1165.99920585568 0.333563081954 -1166.31478197909 -0.315576123405 -1166.30693446849 0.007847510600 -1166.40056774902 -0.093633280528 -1166.41024271032 -0.009674961298 -1166.41820904686 -0.007966336542 -1166.41897150120 -0.000762454344 -1166.41902852277 -0.000057021566 -1166.41904227613 -0.000013753365 -1166.41904502382 -0.000002747686 -1166.41904672717 -0.000001703354 -1166.41904697973 -0.000000252557 -1166.41904708224 -0.000000102509 -1166.41904712943 -0.000000047195 -1166.41904713592 -0.000000006484 -1166.41904713810 -0.000000002183 -1166.41904713818 -0.000000000078 -1166.41904713819 -0.000000000010 -1166.41904714 24 1.152976779120e+03 -6.816580779402e+03 2.444617161039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 290911 IEndB= 290911 NGot= 939524096 MDV= 939339526 LenX= 939339526 LenY= 939249684 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523383 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 6.24D+03 6.94D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.35D+03 9.05D+00. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.02D+01 3.89D-01. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 9.67D-03 9.76D-03. 110 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.92D-06 2.65D-04. 27 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 3.01D-10 1.93D-06. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 4.85D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 634 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 435.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 749.867 68.654 453.267 2.428 -3.601 103.915 1755.596 267.971 974.025 4.204 -7.657 167.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5901.600S Wed Aug 9 16:31:01 2017 -18.79112 -18.79099 -14.20274 -14.09776 -14.07023 -14.06695 -14.06626 -9.99106 -9.99046 -9.98441 -9.97361 -9.96817 -9.94842 -9.94634 -9.94466 -9.94441 -9.94433 -9.94355 -9.94236 -9.93591 -9.93368 -9.91681 -9.91514 -9.91473 -9.91459 -9.91362 -1.09903 -0.99167 -0.95954 -0.94353 -0.84379 -0.82124 -0.80584 -0.78273 -0.75599 -0.72997 -0.71638 -0.71581 -0.69626 -0.68778 -0.68236 -0.64565 -0.63503 -0.60712 -0.59020 -0.57948 -0.56348 -0.55556 -0.55033 -0.53999 -0.52130 -0.50403 -0.48891 -0.47804 -0.46075 -0.45697 -0.44990 -0.43988 -0.43544 -0.43093 -0.42678 -0.42062 -0.41844 -0.41372 -0.41064 -0.40672 -0.40075 -0.39459 -0.38563 -0.38127 -0.36922 -0.35607 -0.34624 -0.34086 -0.33908 -0.33739 -0.33329 -0.32228 -0.31003 -0.29931 -0.27511 -0.27154 -0.26564 -0.26532 -0.25684 -0.25587 -0.24962 -0.24725 -0.23707 -0.23493 -0.23039 -0.20941 -0.20146 -0.15291 -0.12712 -0.08634 -0.08059 -0.07345 -0.06940 -0.04921 -0.04474 -0.03573 0.00668 0.02541 0.03285 0.03552 0.03964 0.05853 0.07235 0.07900 0.08355 0.08927 0.09427 0.09808 0.11003 0.11794 0.12278 0.12681 0.13253 0.13556 0.13733 0.13880 0.14168 0.14648 0.15147 0.16087 0.16792 0.16930 0.17087 0.17937 0.18812 0.19082 0.20372 0.20934 0.21240 0.22315 0.22490 0.24194 0.24334 0.25159 0.25572 0.26007 0.26219 0.26436 0.27031 0.27289 0.28457 0.28791 0.30082 0.30327 0.30466 0.31049 0.31727 0.31929 0.32282 0.32484 0.32843 0.33146 0.33426 0.33845 0.33972 0.34678 0.35509 0.35653 0.35878 0.36188 0.36370 0.37083 0.37483 0.37661 0.38033 0.38242 0.38616 0.38931 0.39565 0.39772 0.39971 0.40302 0.40444 0.41026 0.41243 0.41724 0.41933 0.42121 0.42993 0.44696 0.44956 0.45213 0.45754 0.46105 0.46730 0.47895 0.49536 0.50331 0.51949 0.52707 0.53812 0.54191 0.55027 0.55859 0.57738 0.58574 0.59031 0.59637 0.60059 0.60389 0.60889 0.61445 0.61906 0.62508 0.63497 0.63703 0.64136 0.65463 0.66029 0.67291 0.68266 0.68704 0.69440 0.71964 0.74074 0.74544 0.75442 0.76647 0.78803 0.80168 0.82339 0.84469 0.87680 0.87857 0.89389 0.89433 0.90158 0.90646 0.92313 0.92413 0.93496 0.93716 0.95433 0.96374 0.97209 0.97506 0.98531 0.99112 1.02257 1.02927 1.05077 1.05398 1.07426 1.10005 1.11403 1.12781 1.15437 1.16654 1.17841 1.18653 1.22354 1.25190 1.25601 1.28884 1.31011 1.33077 1.33944 1.39993 1.42457 1.44034 1.46531 1.47906 1.52561 1.54156 1.55444 1.75225 12.82776 22.23273 22.24316 22.27991 22.49322 22.50395 22.51485 22.52883 22.54050 22.54801 22.58845 22.59119 22.59697 22.64800 22.66481 22.67594 22.68201 22.73457 22.73931 22.76962 31.34998 31.41954 31.46814 31.53323 31.56916 41.45597 41.56383 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 35 36 37 38 39 40 41 I O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.140295 -0.222322 -0.219535 -0.399295 -0.054293 -0.165553 0.018990 -0.113760 0.494274 0.298686 -0.397570 -0.340721 -0.011090 0.388101 -0.338289 -0.334984 -0.346798 -0.315365 -0.230698 -0.246072 -0.229453 0.193054 -0.327394 -0.273510 -0.130551 -0.126290 -0.369661 0.236788 0.284267 0.287708 0.287686 0.321936 0.254849 0.268360 0.229456 0.228127 0.231861 0.264544 0.254002 0.257206 0.253013 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 25 26 27 I O O N N N N N C C C C C C C C C C C C C C C C C C C 0.140295 -0.222322 -0.219535 -0.077359 -0.054293 -0.165553 0.018990 -0.113760 0.494274 0.298686 -0.160782 -0.056453 -0.011090 0.388101 -0.050582 -0.047298 -0.091949 -0.047005 -0.001242 -0.017945 0.002407 0.193054 -0.062849 -0.019507 0.126655 0.126723 -0.369661 0.00000 2.64022746e+00 1.38064557e+00 -3.60784802e-02 7.49867263e+02 6.86535521e+01 4.53266580e+02 2.42797983e+00 -3.60059958e+00 1.03914775e+02 -2.9962 -0.0005 -0.0003 0.0002 0.8391 1.8147 15.0134 19.7381 23.2054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8400 19.7296 23.2042 30.0646 35.0964 45.8093 56.6209 77.0457 95.8768 102.3318 128.7940 155.2028 167.9365 176.9770 216.1148 228.3146 243.2650 268.1957 284.8510 304.5950 322.3728 335.9282 381.8912 399.7157 409.7980 418.0831 436.9246 463.8614 466.2460 498.3947 508.8479 512.2741 567.9684 609.2354 615.4800 622.4049 632.2509 654.6650 658.0865 664.1970 694.0629 696.8014 717.9237 734.5763 762.9218 779.1963 802.6667 814.7535 828.5740 843.3782 849.0025 849.3919 857.6886 864.4639 882.9777 930.8240 970.6269 978.1248 979.5412 981.1640 985.9126 989.0926 992.8850 998.9760 1001.2311 1020.7075 1044.2014 1061.0448 1084.5458 1095.3553 1104.2476 1109.2800 1139.4529 1168.1401 1173.1635 1174.6702 1193.6187 1212.2364 1220.2495 1256.8336 1275.9123 1286.4984 1295.3979 1323.4598 1340.3004 1351.8023 1363.4143 1377.9079 1399.4834 1402.3107 1428.2608 1437.0045 1447.1751 1453.0833 1475.2278 1485.4033 1505.9994 1553.6128 1580.7984 1581.9135 1588.1063 1609.4978 1611.4762 3128.1642 3137.2218 3139.7125 3154.8160 3156.0020 3156.3588 3168.6120 3174.2090 3176.3953 3178.1136 3185.6320 3193.3978 3194.8851 3339.5967 7.6750 5.4878 5.7185 4.2736 6.1210 7.4250 6.5853 6.4423 7.2564 8.8748 9.0665 7.3412 7.9428 6.6457 7.2848 7.0772 8.1852 6.4417 6.1207 6.2201 5.5001 6.1477 7.7089 2.8312 3.0243 3.0039 6.4660 5.9075 4.5325 3.1637 3.8942 4.6696 6.8925 7.3386 6.4417 7.2764 7.6189 4.9760 7.0996 4.7189 2.1525 4.0846 3.4248 4.6876 7.7919 1.9841 7.2891 1.3004 1.2833 1.7356 1.4108 1.2529 3.6074 1.6126 4.2867 1.4371 1.3682 1.4223 1.3944 1.3376 3.9668 5.8908 2.9152 1.3296 1.3381 3.3918 2.5954 2.8906 1.6991 3.1552 1.3575 1.3539 2.1399 1.3963 1.5265 1.2049 1.1383 2.6830 4.5753 2.5761 2.5801 1.3044 1.3851 1.5203 4.4551 8.3477 6.0483 7.3067 4.9409 4.3842 3.3395 3.9421 2.9612 2.3623 2.4614 2.6868 3.1353 7.3216 6.5410 6.0757 7.2792 6.0373 6.4264 1.0852 1.0905 1.0897 1.0879 1.0947 1.0887 1.0985 1.0964 1.0889 1.0977 1.0947 1.0946 1.0968 1.0742 0.0010 0.0013 0.0018 0.0023 0.0044 0.0092 0.0124 0.0225 0.0393 0.0548 0.0886 0.1042 0.1320 0.1226 0.2005 0.2174 0.2854 0.2730 0.2926 0.3400 0.3368 0.4087 0.6624 0.2665 0.2992 0.3094 0.7273 0.7489 0.5805 0.4630 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