Gaussian 09 GINC-KIMIK2073 CBGUSER 000035686 EM64L-G09RevD.01 5-May-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 308.2068999999998 0 1 AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31778.inp" -scrdir="/scratch/" chk=000035686.chk nprocshared=4 mem=3GB #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 000035686 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 16 16 16 14 14 14 14 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 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 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 0 0 0 2 2 2 2 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 (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 1 2 2 3 4 4 4 5 6 6 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 23 10 24 38 24 5 10 11 9 7 8 17 9 10 25 12 13 14 26 27 28 15 29 16 30 18 31 18 32 19 20 33 22 34 23 35 22 23 24 36 37 1.2197 1.3628 0.981 1.2286 1.3783 1.405 1.3857 1.2954 1.2531 1.4521 1.405 1.4909 1.5008 1.0948 1.4897 1.3998 1.3998 1.093 1.0931 1.093 1.3948 1.0813 1.3949 1.0869 1.3947 1.0862 1.3949 1.086 1.3917 1.3918 1.0861 1.395 1.0868 1.3949 1.0868 1.3947 1.3949 1.4543 1.0868 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 10 4 7 6 6 6 6 9 9 10 5 5 8 1 1 4 4 4 13 9 9 9 26 26 27 11 11 15 11 11 16 13 13 18 14 14 18 7 7 19 15 15 16 17 17 22 17 17 23 22 22 23 19 19 21 20 20 21 2 2 3 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 10 11 11 9 8 17 9 10 25 10 25 25 8 12 12 4 8 8 13 14 14 26 27 28 27 28 28 15 29 29 16 30 30 18 31 31 18 32 32 19 20 20 16 33 33 22 34 34 23 35 35 23 24 24 21 36 36 21 37 37 3 21 21 111.8139 113.4139 119.4677 127.1148 107.0596 112.1035 110.1445 108.6912 108.0532 115.748 101.5267 110.885 110.9502 113.5894 123.891 122.518 129.0807 126.4995 104.4102 120.3317 120.3578 119.3105 109.3688 110.3716 109.5715 109.2198 109.1613 109.1276 120.347 124.0594 115.5936 120.3361 121.9347 117.7292 120.0 120.0763 119.9237 120.0038 120.0283 119.9679 119.7618 119.7848 120.4534 120.0026 120.0037 119.9937 119.7759 120.6902 119.534 119.7694 120.6667 119.5638 120.0095 119.9946 119.9958 119.9947 118.9056 121.0997 119.997 117.4872 122.5158 121.6645 111.9627 126.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 10 11 5 5 11 11 5 5 10 10 4 4 8 7 7 7 6 6 6 6 10 10 25 25 6 6 9 9 25 25 5 5 5 8 8 8 4 4 14 14 4 4 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 32 7 7 20 20 7 7 19 19 17 17 34 34 17 17 35 35 23 23 24 24 22 22 24 24 22 22 23 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 5 5 10 10 10 10 11 11 11 11 9 9 7 8 8 8 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 3 21 9 9 1 8 1 8 13 14 13 14 8 12 17 9 10 25 19 20 5 12 5 12 5 12 1 4 1 4 1 4 26 27 28 26 27 28 15 29 15 29 16 30 16 30 18 31 18 31 18 32 18 32 16 33 16 33 15 33 15 33 22 34 22 34 23 35 23 35 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 2 3 2 3 -0.0002 -179.9893 -0.1451 -179.5065 -178.8277 0.0884 0.4751 179.3911 179.2675 -0.7589 0.0024 179.976 0.1407 -179.4003 179.9466 125.4555 -125.1455 -0.0649 89.9908 -90.0529 113.6724 -66.7794 -0.0861 179.4621 -118.0161 61.5321 64.7144 -114.2389 178.9489 -0.0043 -63.1681 117.8786 124.1917 4.0088 -116.189 -55.3095 -175.4924 64.3098 179.9882 0.0115 0.0144 -179.9624 -179.9735 -0.0213 0.0003 179.9525 -0.0235 -179.999 179.9551 -0.0204 -0.006 179.9869 -179.9601 0.0328 0.0178 -179.9921 179.9934 -0.0165 -0.0031 -179.9932 -179.996 0.0139 179.9734 -0.0005 0.0173 -179.9566 -179.9678 -0.0026 -0.0118 179.9535 -0.0164 -179.9973 179.9577 -0.0231 0.0054 179.9985 -179.9603 0.0329 0.0102 179.9906 -179.9793 0.0011 -0.0046 -179.9974 179.9849 -0.0079 179.9934 0.005 0.0039 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11714 LenP2D= 36830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.17D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00534 0.00760 0.00946 0.01186 0.01367 0.01611 0.01792 0.01880 0.01936 0.02031 0.02098 0.02114 0.02124 0.02128 0.02144 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02167 0.02176 0.02184 0.02197 0.02216 0.02298 0.03013 0.05110 0.06023 0.07032 0.07309 0.07445 0.07579 0.08122 0.12913 0.14079 0.15910 0.15979 0.15998 0.16000 0.16000 0.16002 0.16004 0.16010 0.16021 0.16031 0.16064 0.16129 0.20590 0.21996 0.22010 0.22118 0.22730 0.22884 0.23754 0.24107 0.24221 0.24931 0.24997 0.25005 0.25036 0.25127 0.26125 0.28124 0.30646 0.31711 0.33670 0.34188 0.34426 0.34464 0.34474 0.34902 0.35092 0.35171 0.35188 0.35195 0.35239 0.35270 0.35295 0.35333 0.35457 0.36190 0.37114 0.39121 0.41255 0.42169 0.42395 0.42887 0.43453 0.45169 0.46070 0.46334 0.46470 0.46519 0.46597 0.46830 0.47025 0.48110 0.50714 0.51096 0.51636 0.52221 0.65558 0.90286 0.90821 0.93591 RFO step: Lambda=-6.15370174D-07. 1 2 3 0.00240643 0.00000430 0.00000000 0.00000169 0.00000087 0.00000087 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 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 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 2.37026 2.65195 1.87949 2.37089 2.71692 2.66192 2.70404 2.49059 2.45838 2.80225 2.72397 2.87667 2.94863 2.09812 2.82551 2.68363 2.68186 2.09068 2.08140 2.09057 2.66657 2.06320 2.66392 2.06347 2.67075 2.07034 2.67289 2.07043 2.68079 2.68944 2.06965 2.65741 2.06805 2.65253 2.06703 2.68126 2.68871 2.81264 2.06797 2.06594 1.89977 1.96705 2.06432 2.25179 1.88516 1.94528 1.99741 1.95087 1.93187 1.93479 1.77368 1.96429 1.90196 1.96953 2.13634 2.17725 2.23728 2.21686 1.82893 2.10285 2.07965 2.10068 1.93983 1.92804 1.92431 1.90074 1.86736 1.90216 2.08012 2.09582 2.10724 2.08574 2.08221 2.11523 2.11137 2.07634 2.09548 2.10676 2.08072 2.09570 2.00323 2.17795 2.10190 2.08170 2.10103 2.10045 2.09350 2.06746 2.12222 2.08570 2.07742 2.12004 2.09804 2.05855 2.12658 2.09035 2.11887 2.07395 2.09682 2.10941 2.07695 2.12462 1.96385 2.19472 0.00288 -3.14052 -0.00056 3.13500 -3.13999 0.01725 0.00845 -3.11749 3.12067 -0.02123 -0.02809 3.11319 -0.01766 3.11130 3.11114 2.33487 -1.98470 0.12802 3.05125 -0.10635 2.08763 -1.04099 0.02689 -3.10172 -2.00488 1.14969 1.05782 -2.09918 3.13218 -0.02483 -1.07423 2.05196 2.12394 0.01197 -2.09155 -1.03182 3.13939 1.03588 3.14103 0.00064 -0.00024 -3.14063 -3.14153 0.00216 -0.00025 -3.13975 0.00029 3.14137 3.14068 -0.00143 0.00070 -3.14080 3.14015 -0.00135 0.00015 3.14137 -3.14093 0.00030 -0.00065 3.14131 3.14085 -0.00037 3.13838 -0.00148 0.01203 -3.12784 -3.13374 0.00121 -0.00899 3.12596 -0.00661 3.13922 3.13320 -0.00416 0.00063 3.13785 -3.13415 0.00306 -0.00171 3.13576 -3.13809 -0.00062 0.00471 -3.13258 3.14089 0.00359 3.13536 -0.00813 -0.00093 3.13877 0.00006 -0.00001 0.00003 0.00001 0.00013 0.00015 -0.00005 0.00002 0.00015 0.00021 -0.00016 0.00002 -0.00010 0.00000 0.00001 0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00007 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00010 0.00000 0.00001 0.00001 -0.00008 -0.00007 0.00016 0.00001 -0.00009 -0.00002 -0.00003 -0.00004 -0.00002 0.00004 0.00005 -0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00018 -0.00013 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00008 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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0.00208 0.00211 0.00168 0.00162 0.00166 0.00008 0.00023 0.00004 0.00019 -0.00009 -0.00003 -0.00004 0.00002 -0.00002 0.00004 -0.00017 -0.00011 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00022 0.00020 -0.00035 -0.00037 -0.00015 -0.00025 0.00048 0.00038 0.00013 -0.00003 0.00015 -0.00001 -0.00039 0.00031 -0.00029 0.00041 -0.00004 0.00012 -0.00072 -0.00057 0.00017 -0.00051 0.00088 0.00020 0.00038 0.00115 -0.00031 0.00046 0.00015 0.00019 0.00003 -0.00006 0.00039 0.00034 -0.00009 0.00005 0.00004 0.00109 -0.00019 0.00019 -0.00083 -0.00014 0.00005 0.00013 0.00000 -0.00003 0.00000 0.00006 -0.00001 -0.00003 0.00000 0.00004 0.00005 0.00001 0.00000 0.00002 0.00013 0.00013 0.00000 0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00022 0.00000 0.00001 -0.00002 -0.00024 -0.00025 0.00049 -0.00003 -0.00044 -0.00012 -0.00110 -0.00057 -0.00045 0.00022 0.00102 0.00097 -0.00010 0.00007 0.00003 -0.00015 -0.00004 0.00017 0.00043 -0.00030 -0.00013 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-0.00017 0.00020 -0.00022 -0.00002 -0.00073 -0.00053 0.00023 -0.00014 0.00076 0.00040 0.00044 0.00118 -0.00008 0.00066 2.37041 2.65213 1.87953 2.37083 2.71731 2.66227 2.70395 2.49064 2.45842 2.80334 2.72378 2.87686 2.94781 2.09798 2.82556 2.68377 2.68186 2.09065 2.08140 2.09063 2.66657 2.06317 2.66392 2.06351 2.67080 2.07036 2.67289 2.07044 2.68093 2.68957 2.06965 2.65746 2.06805 2.65251 2.06705 2.68124 2.68873 2.81286 2.06798 2.06596 1.89975 1.96682 2.06407 2.25228 1.88513 1.94483 1.99728 1.94977 1.93129 1.93434 1.77390 1.96532 1.90293 1.96943 2.13640 2.17727 2.23713 2.21682 1.82910 2.10328 2.07935 2.10055 1.93978 1.92806 1.92434 1.90083 1.86735 1.90206 2.08015 2.09581 2.10722 2.08583 2.08222 2.11514 2.11143 2.07628 2.09548 2.10680 2.08062 2.09577 2.00314 2.17808 2.10186 2.08162 2.10108 2.10048 2.09352 2.06730 2.12236 2.08566 2.07748 2.12003 2.09805 2.05854 2.12659 2.09033 2.11888 2.07396 2.09690 2.10943 2.07685 2.12467 1.96379 2.19473 0.00264 -3.14006 -0.00054 3.13435 3.14154 0.01669 0.00755 -3.11730 3.12086 -0.02097 -0.02869 3.11266 -0.01707 3.11143 3.11159 2.33200 -1.98827 0.12499 3.05281 -0.10428 2.08571 -1.04243 0.02601 -3.10213 -2.00747 1.14757 1.06111 -2.09696 3.13406 -0.02401 -1.07065 2.05446 2.12673 0.01465 -2.08878 -1.02955 3.14156 1.03813 3.14112 0.00087 -0.00023 -3.14048 3.14157 0.00210 -0.00026 -3.13973 0.00028 3.14141 3.14052 -0.00152 0.00071 -3.14079 3.14014 -0.00137 0.00016 3.14141 -3.14097 0.00027 -0.00066 3.14128 3.14084 -0.00040 3.13863 -0.00105 0.01180 -3.12788 -3.13404 0.00086 -0.00876 3.12613 -0.00638 3.13923 3.13323 -0.00434 0.00041 3.13799 -3.13432 0.00326 -0.00193 3.13574 -3.13882 -0.00115 0.00494 -3.13271 -3.14154 0.00399 3.13580 -0.00695 -0.00101 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000041 0.009273 0.002408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.901599e-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 1 2 2 3 4 4 4 5 6 6 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 23 10 24 38 24 5 10 11 9 7 8 17 9 10 25 12 13 14 26 27 28 15 29 16 30 18 31 18 32 19 20 33 22 34 23 35 22 23 24 36 37 1.2543 1.4034 0.9946 1.2546 1.4377 1.4086 1.4309 1.318 1.3009 1.4829 1.4415 1.5223 1.5603 1.1103 1.4952 1.4201 1.4192 1.1063 1.1014 1.1063 1.4111 1.0918 1.4097 1.0919 1.4133 1.0956 1.4144 1.0956 1.4186 1.4232 1.0952 1.4062 1.0944 1.4037 1.0938 1.4189 1.4228 1.4884 1.0943 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 24 5 5 10 4 7 6 6 6 6 9 9 10 5 5 8 1 1 4 4 4 13 9 9 9 26 26 27 11 11 15 11 11 16 13 13 18 14 14 18 7 7 19 15 15 16 17 17 22 17 17 23 22 22 23 19 19 21 20 20 21 2 2 3 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 10 11 11 9 8 17 9 10 25 10 25 25 8 12 12 4 8 8 13 14 14 26 27 28 27 28 28 15 29 29 16 30 30 18 31 31 18 32 32 19 20 20 16 33 33 22 34 34 23 35 35 23 24 24 21 36 36 21 37 37 3 21 21 108.8488 112.7037 118.2769 129.0183 108.012 111.4561 114.443 111.7765 110.6878 110.8552 101.6245 112.5457 108.9742 112.8456 122.403 124.747 128.1865 127.017 104.7898 120.4847 119.1555 120.3598 111.1443 110.4684 110.2548 108.9043 106.9919 108.9855 119.1823 120.0814 120.7362 119.5039 119.302 121.1939 120.9724 118.9656 120.062 120.7086 119.2165 120.0749 114.7767 124.7872 120.4297 119.2728 120.3803 120.3468 119.9488 118.4567 121.5944 119.5021 119.0275 121.4693 120.209 117.9464 121.8439 119.7682 121.4025 118.8288 120.1389 120.8601 119.0005 121.7315 112.5202 125.7482 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-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 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 38 38 10 11 5 5 11 11 5 5 10 10 4 4 8 7 7 7 6 6 6 6 10 10 25 25 6 6 9 9 25 25 5 5 5 8 8 8 4 4 14 14 4 4 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 32 7 7 20 20 7 7 19 19 17 17 34 34 17 17 35 35 23 23 24 24 22 22 24 24 22 22 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 24 24 5 5 10 10 10 10 11 11 11 11 9 9 7 8 8 8 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 3 21 9 9 1 8 1 8 13 14 13 14 8 12 17 9 10 25 19 20 5 12 5 12 5 12 1 4 1 4 1 4 26 27 28 26 27 28 15 29 15 29 16 30 16 30 18 31 18 31 18 32 18 32 16 33 16 33 15 33 15 33 22 34 22 34 23 35 23 35 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 2 3 2 0.165 -179.9386 -0.0319 179.622 180.0916 0.9884 0.4839 -178.6193 178.8015 -1.2166 -1.6095 178.3724 -1.0119 178.2644 178.2555 133.7782 -113.7148 7.3349 174.8235 -6.0933 119.6122 -59.6441 1.5408 -177.7156 -114.8712 65.8725 60.6086 -120.2742 179.4604 -1.4224 -61.5487 117.5685 121.6926 0.6856 -119.837 -59.119 179.8739 59.3513 179.968 0.0366 -0.0136 -179.9451 180.0039 0.124 -0.0142 -179.8941 0.0164 179.9873 179.9475 -0.0817 0.0399 -179.9548 179.9175 -0.0773 0.0086 179.9875 -179.9619 0.0169 -0.0372 179.984 179.9575 -0.0213 179.8158 -0.0851 0.689 -179.2118 -179.5499 0.0695 -0.5153 179.1041 -0.3785 179.8639 179.5191 -0.2384 0.0364 179.7854 -179.5735 0.1756 -0.0979 179.6659 -179.7992 -0.0354 0.2701 -179.4836 -180.0405 0.2058 179.6426 -0.4659 -0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 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0.16842 0.13270 1.17438 0.81410 0.75582 0.51374 0.88483 0.88177 0.85796 0.11336 0.03275 0.18148 1.17431 0.81379 0.77531 0.32344 0.86235 0.91464 0.83882 0.00292 -0.10932 0.06082 1.17437 0.81413 0.75594 0.51529 0.89337 0.88681 0.84753 0.16605 0.09129 0.10224 1.17432 0.81404 0.75168 0.53424 0.89045 0.92375 0.83079 0.11138 0.19572 0.15774 1.17432 0.81403 0.75178 0.54252 0.90160 0.88910 0.85256 0.15004 0.08693 0.22108 1.17426 0.81394 0.75800 0.40357 0.88094 0.91584 0.86112 -0.00721 -0.11527 0.05548 1.17437 0.81399 0.75617 0.54475 0.88871 0.90422 0.83111 0.13732 0.09984 0.20052 1.17437 0.81398 0.75681 0.54791 0.87811 0.93312 0.81233 0.06017 0.18932 0.13998 1.17453 0.81387 0.80973 0.16433 0.89738 0.79807 0.79664 0.15172 0.12015 0.15068 0.50613 0.18312 0.51063 0.25092 0.50874 0.23469 0.50976 0.24095 0.51266 0.18594 0.51492 0.20804 0.52004 0.24622 0.52008 0.24646 0.52053 0.24605 0.51632 0.24313 0.51476 0.22730 0.51381 0.20929 0.51383 0.20182 0.47630 0.13601 0.9755 -1.5392 0.1146 1.8259 -139.4030 -119.7357 -143.1547 -8.6053 -9.2689 1.3876 -5.3052 14.3621 -9.0569 -8.6053 -9.2689 1.3876 87.6900 0.7346 0.5095 -30.8914 128.8905 18.5999 23.1719 -3.4734 -1.1963 1.5566 -13750.4711 -1751.2491 -856.4798 -501.0905 -633.9440 -75.1175 -0.1737 -41.2582 -18.8745 -2166.2949 -2585.3673 -438.1117 -48.0911 96.1415 -41.4088 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 0 308.2068999999998 AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076028 0.000000 9.467069 2.322816 0.000000 2.396260 10.052509 10.688707 0.000000 3.584447 10.107726 10.750568 1.437734 0.000000 3.102547 6.968548 7.385394 3.414186 3.420817 0.000000 3.662591 6.465971 6.512909 4.487536 4.548837 1.300921 0.000000 2.522799 8.442829 8.756130 2.353951 2.369013 1.482887 2.302747 0.000000 3.617833 9.230843 9.711431 2.230686 1.317964 2.488204 3.492952 1.522270 0.000000 1.254289 9.114370 9.574069 1.408628 2.369526 2.503693 3.364288 1.560350 2.389396 0.000000 3.087499 11.106621 11.866579 1.430917 2.462480 4.750348 5.826086 3.767985 3.561466 2.563145 0.000000 5.045586 9.298546 9.726426 3.672392 2.466704 3.201400 3.983578 2.673473 1.495196 3.850662 4.908661 0.000000 2.969505 11.354219 12.101065 2.475082 3.771221 5.378186 6.320924 4.527095 4.704962 3.041110 1.420118 6.139601 0.000000 4.484470 12.081770 12.946065 2.457694 2.803671 5.748917 6.903334 4.744167 4.105562 3.807946 1.419180 5.191052 2.463350 0.000000 4.320599 12.534296 13.374661 3.756148 4.903596 6.760383 7.722313 5.917943 5.969408 4.450083 2.441739 7.347177 1.411090 2.825456 0.000000 5.464368 13.190106 14.135929 3.745959 4.213201 7.056022 8.201168 6.084223 5.514198 5.001141 2.443729 6.583029 2.831196 1.409686 2.439866 0.000000 4.707960 5.038367 5.123187 5.658297 5.717602 2.306967 1.441460 3.633167 4.685311 4.558919 6.933789 4.997959 7.349346 8.006717 8.714938 9.270471 0.000000 5.409664 13.409577 14.344606 4.261823 5.093498 7.501941 8.569644 6.589443 6.318468 5.271185 2.830985 7.549322 2.457888 2.454445 1.413299 1.414432 9.595506 0.000000 5.698433 4.848823 4.300965 6.861101 6.926060 3.567494 2.409195 4.709261 5.818557 5.673984 8.153699 6.009377 8.506994 9.267488 9.881848 10.537068 1.418614 10.823633 0.000000 5.169653 4.181602 4.890413 5.938063 5.991797 2.794582 2.538530 4.273170 5.112379 5.005805 7.097312 5.414522 7.498551 8.095661 8.787520 9.297070 1.423191 9.616652 2.466388 0.000000 7.202263 2.405136 2.443618 8.279265 8.338787 4.998243 4.256548 6.413589 7.345428 7.216653 9.457778 7.462086 9.756498 10.511332 11.044101 11.709453 2.818915 11.962744 2.443755 2.449518 0.000000 6.878944 3.706969 2.895884 8.081786 8.145935 4.747800 3.716331 6.009924 7.058362 6.915590 9.335262 7.170538 9.640909 10.442489 10.984272 11.687006 2.445773 11.943655 1.406241 2.841517 1.418859 0.000000 6.442863 2.777944 3.713771 7.311054 7.365350 4.193859 3.796219 5.670717 6.485750 6.374608 8.425058 6.677988 8.760237 9.415404 10.007722 10.580072 2.441980 10.858908 2.832954 1.403660 1.422803 2.463540 0.000000 8.606407 1.403350 1.254620 9.719285 9.778827 6.470180 5.742748 7.896916 8.798024 8.668571 10.863118 8.856030 11.119509 11.906835 12.372048 13.076942 4.306779 13.301548 3.788208 3.824467 1.488384 2.491550 2.544456 0.000000 2.875256 8.812311 8.836569 3.079548 3.102306 2.145680 2.364731 1.110279 2.201385 2.189515 4.427532 3.061352 5.093562 5.414732 6.475401 6.728723 3.805559 7.192945 4.598950 4.750698 6.619657 5.982455 6.095583 8.104468 0.000000 5.422554 9.627615 9.799813 4.297762 3.205021 3.610194 4.079372 2.988722 2.157080 4.302714 5.567134 1.106340 6.744702 5.902128 7.979006 7.287659 5.158569 8.226561 5.956240 5.815696 7.647525 7.166571 7.048047 9.041448 2.965564 0.000000 5.748112 10.120146 10.669698 3.988634 2.587911 4.172622 5.051298 3.572413 2.144888 4.503720 5.009369 1.101431 6.354501 4.982393 7.429620 6.308240 6.024332 7.423143 7.071891 6.314066 8.404214 8.193045 7.547253 9.765344 4.015885 1.796311 0.000000 5.377891 8.377633 8.889414 4.262496 3.184961 2.956564 3.677432 2.976178 2.145873 4.263222 5.532437 1.106285 6.696522 5.885113 7.933669 7.268374 4.420389 8.193699 5.448579 4.677590 6.654356 6.481902 5.847292 7.993790 3.471652 1.778541 1.797176 0.000000 2.229147 10.759608 11.404571 2.708669 4.136366 5.011960 5.801640 4.285493 4.815214 2.725262 2.182440 6.304322 1.091796 3.451561 2.181278 3.922984 6.777339 3.448776 7.854001 6.986825 9.124097 8.963305 8.209897 10.469092 4.767383 6.838966 6.695561 6.781286 0.000000 4.980106 12.064953 12.926161 2.667337 2.408460 5.678154 6.860477 4.667633 3.708220 4.074063 2.173305 4.543248 3.446464 1.091941 3.917298 2.184964 7.970834 3.449637 9.235644 8.064562 10.487015 10.415313 9.390285 11.886720 5.342715 5.274273 4.154427 5.273714 4.345126 0.000000 4.727096 12.867556 13.688638 4.636632 5.880717 7.404426 8.275143 6.641142 6.867291 5.109019 3.430952 8.288763 2.165373 3.921019 1.095579 3.435618 9.204766 2.179217 10.314033 9.270360 11.427216 11.371342 10.430273 12.711699 7.144468 8.892446 8.439805 8.840291 2.499746 5.012827 0.000000 6.502410 13.986656 14.989535 4.622108 4.834676 7.880604 9.058852 6.903785 6.152365 5.948161 3.433611 7.053164 3.926806 2.166879 3.435564 1.095622 10.125596 2.180412 11.411105 10.117125 12.551909 12.557426 11.392197 13.911989 7.550122 7.764033 6.617728 7.755002 5.018587 2.510127 4.345708 0.000000 6.418409 14.351137 15.335936 5.357028 6.159201 8.580253 9.644520 7.682825 7.400126 6.347603 3.926196 8.603551 3.449209 3.446281 2.182321 2.182985 10.648582 1.095211 11.876453 10.633347 12.967738 12.977678 11.847801 14.283655 8.274665 9.282776 8.427069 9.250417 4.353256 4.356421 2.516006 2.516821 0.000000 5.730761 5.838611 4.989209 6.955116 7.023304 3.857235 2.567670 4.718200 5.879230 5.725850 8.270647 6.063399 8.620651 9.402001 10.010831 10.684359 2.165549 10.968516 1.094367 3.445740 3.447599 2.188074 3.926812 4.677828 4.351187 5.826976 7.155234 5.651754 7.948233 9.369221 10.438557 11.566980 12.028544 0.000000 4.776902 4.842355 5.860961 5.264764 5.313161 2.508696 2.785641 3.931478 4.593138 4.508978 6.341176 4.992036 6.787103 7.265020 8.027537 8.431343 2.175467 8.780670 3.448546 1.093825 3.451279 3.935014 2.183977 4.724341 4.637371 5.580743 5.786436 4.278456 6.376282 7.233357 8.553796 9.219987 9.781094 4.332558 0.000000 7.732180 4.047278 2.559884 9.025643 9.092197 5.716380 4.594625 6.895189 7.969300 7.819393 10.290574 8.031119 10.567061 11.419787 11.915111 12.669831 3.447733 12.906825 2.186030 3.935519 2.169817 1.094325 3.446310 2.667935 6.743543 7.920298 9.067084 7.367447 9.850738 11.394223 12.271463 13.551477 13.941355 2.549783 5.029143 0.000000 7.037366 2.405641 4.009192 7.781538 7.831803 4.893222 4.706444 6.367745 7.059985 6.961184 8.798231 7.244757 9.115764 9.720178 10.287872 10.821493 3.441462 11.090759 3.925953 2.177093 2.174354 3.445871 1.093250 2.755405 6.917741 7.730313 8.019778 6.364532 8.615061 9.699041 10.696851 11.596961 12.039173 5.019935 2.535466 4.334888 0.000000 10.033062 0.994584 2.387846 11.044265 11.100083 7.955680 7.419784 9.427605 10.216929 10.098209 12.089096 10.254280 12.314116 13.064580 13.479431 14.161173 5.984299 14.364170 5.683431 5.172559 3.260414 4.443821 3.769180 1.964802 9.774463 10.563598 11.068538 9.317629 11.704901 13.049818 13.787667 14.955517 15.294043 6.620979 5.832898 4.591242 3.367667 0.000000 0.6120421 0.0772918 0.0738849 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11409 LenP2D= 35810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.04D-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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.94957214541 -1098.14936215429 0.800209991119 -1098.86171295256 -0.712350798267 -1096.55546924193 2.306243710631 -1099.35079010406 -2.795320862132 -1099.34329980366 0.007490300398 -1099.39210399288 -0.048804189221 -1099.40046859717 -0.008364604285 -1099.40097590087 -0.000507303703 -1099.40103007982 -0.000054178946 -1099.40104779800 -0.000017718181 -1099.40084455194 0.000203246059 -1099.40085014474 -0.000005592803 -1099.40084762075 0.000002523995 -1099.40085059761 -0.000002976859 -1099.40085069470 -0.000000097091 -1099.40085069581 -0.000000001118 -1099.40085069626 -0.000000000443 -1099.40085069632 -0.000000000057 -1099.40085069634 -0.000000000025 -1099.40085070 20 1.096155709818e+03 -6.233407738174e+03 2.203667214239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83791994e-01 -6.05569516e-01 4.50697844e-02 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 8 8 8 7 7 7 7 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 -0.002220273 0.040132274 0.032798047 0.002599366 0.027743093 0.016093398 -0.026128634 -0.021482162 -0.027882469 -0.001129043 0.019253881 0.013541874 0.010166012 -0.016436819 -0.017954552 0.031059517 0.007063264 -0.021728380 -0.021448361 -0.013403549 0.028832410 0.007448243 -0.010940700 -0.000644305 -0.014925524 -0.030582042 -0.008363442 0.008875901 -0.018416899 -0.018563173 0.011259518 0.008811304 -0.001738036 0.007563873 0.005480600 -0.001238279 0.000532606 0.016816365 0.012219024 0.005595697 -0.012422907 -0.013122783 0.003068904 0.002174485 -0.000750351 0.002476238 -0.001420289 -0.002967369 -0.016066118 0.002632738 0.001273771 0.013953584 0.009975703 -0.003419002 -0.006055784 -0.011863166 -0.007961626 -0.000162522 0.011936759 0.008481975 -0.002267388 0.004385523 0.000942676 0.001368841 -0.013651383 -0.005343638 0.011348001 0.008311779 0.012583683 0.008256157 0.000389848 0.005555053 -0.007074240 -0.002059243 0.008462512 -0.003725012 -0.007037967 0.004267576 0.002477195 -0.002787675 -0.003935987 -0.008459331 -0.001541298 -0.002933257 -0.008900799 -0.004531353 0.003459718 -0.005642391 -0.004156898 0.001044485 -0.000170421 0.004814612 0.003681393 0.003283219 -0.002649516 -0.004567851 0.005556668 0.003687201 -0.001536752 0.002932338 -0.005049390 -0.000524758 0.004569207 0.001294379 0.003271615 -0.005476688 0.000481492 -0.003847233 -0.005667321 0.003234904 -0.002634600 -0.008871235 0.001813050 -0.004851366 0.040132274 0.011749620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.43713676087 -1099.43768134189 -0.000544581025 -1099.43767764037 0.000003701519 -1099.43768678569 -0.000009145321 -1099.43768808473 -0.000001299039 -1099.43789111736 -0.000203032628 -1099.43789517113 -0.000004053770 -1099.43789357699 0.000001594135 -1099.43789529493 -0.000001717933 -1099.43789535838 -0.000000063452 -1099.43789535911 -0.000000000732 -1099.43789535927 -0.000000000160 -1099.43789535930 -0.000000000033 -1099.43789535929 0.000000000019 -1099.43789536 14 1.094350838257e+03 -6.133141587723e+03 2.154854931903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821238 -18.776258 -18.770540 -14.089107 -14.068828 -14.067646 -14.061304 -10.049508 -10.028409 -9.976138 -9.967249 -9.963030 -9.960209 -9.949553 -9.935602 -9.935136 -9.934361 -9.932189 -9.920393 -9.910347 -9.909311 -9.908195 -9.906933 -9.906397 -1.026498 -0.997480 -0.968842 -0.953319 -0.945837 -0.825193 -0.812424 -0.770177 -0.763398 -0.717354 -0.705089 -0.698626 -0.681154 -0.669688 -0.644225 -0.602666 -0.576923 -0.573508 -0.565636 -0.539070 -0.528031 -0.511146 -0.499656 -0.485354 -0.476022 -0.450068 -0.443210 -0.433179 -0.416599 -0.413740 -0.411590 -0.411252 -0.409769 -0.400647 -0.398815 -0.395920 -0.392790 -0.386046 -0.379586 -0.374379 -0.371806 -0.361024 -0.351309 -0.339897 -0.333521 -0.329975 -0.324721 -0.324049 -0.320358 -0.307694 -0.286762 -0.273108 -0.260656 -0.256525 -0.253264 -0.245396 -0.229395 -0.225351 -0.206992 -0.200851 -0.138464 -0.091380 -0.083031 -0.062022 -0.055422 -0.039283 -0.003730 0.001868 0.030104 0.052861 0.079702 0.087657 0.089895 0.092665 0.101374 0.104580 0.115263 0.128037 0.130767 0.132671 0.133099 0.139192 0.141327 0.142527 0.147523 0.154227 0.158461 0.161370 0.165949 0.180478 0.185495 0.190135 0.193071 0.200460 0.208202 0.213171 0.220767 0.234352 0.238250 0.241473 0.249334 0.252212 0.258113 0.263972 0.269009 0.270578 0.277420 0.281982 0.284277 0.294011 0.305493 0.311428 0.311754 0.319946 0.326250 0.327028 0.337050 0.339276 0.341024 0.352805 0.356826 0.362568 0.369039 0.370353 0.371893 0.375256 0.380248 0.385645 0.388637 0.395738 0.398922 0.401811 0.405323 0.408544 0.412875 0.414813 0.417576 0.427677 0.431383 0.435046 0.453499 0.462777 0.469079 0.477130 0.480226 0.481479 0.490242 0.494055 0.494489 0.513684 0.545842 0.553950 0.567646 0.580205 0.583792 0.597572 0.600356 0.602002 0.611388 0.615660 0.621769 0.628033 0.633980 0.640988 0.646893 0.651626 0.659079 0.671684 0.690471 0.697422 0.727828 0.747564 0.759078 0.780129 0.791106 0.791744 0.813197 0.822328 0.835424 0.856014 0.880298 0.896869 0.903453 0.905073 0.911763 0.924418 0.934940 0.944323 0.955451 0.962304 0.970948 0.985428 0.994838 1.023641 1.029896 1.034448 1.060594 1.064220 1.079684 1.099361 1.124487 1.136404 1.145870 1.185914 1.221110 1.246110 1.283753 1.297952 1.307285 1.344817 1.356822 1.405145 1.438221 1.449228 1.464337 1.472164 1.500926 1.568404 1.696997 1.708888 22.232777 22.285350 22.407591 22.455579 22.460787 22.549482 22.551097 22.552099 22.556487 22.613999 22.623207 22.630869 22.633216 22.679740 22.696140 22.749960 22.768950 31.395646 31.480261 31.495051 31.542243 41.448620 41.531316 41.533772 29.116185 29.117136 29.116890 22.044549 22.046934 22.045123 22.046329 15.956835 15.956175 15.954065 15.953201 15.954709 15.956560 15.954127 15.954321 15.954479 15.954272 15.954259 15.955512 15.955863 15.955755 15.954526 15.956098 15.954538 2.507372 2.126945 2.131194 2.418061 2.848142 1.806438 1.613027 1.597781 1.832752 1.775464 1.639988 1.539725 1.623640 1.743263 1.737149 1.781424 1.514939 1.804345 1.593498 1.629649 1.594083 1.450233 1.289047 1.391495 1.576322 1.419623 1.437432 1.755597 1.615836 1.466439 1.467089 1.766179 1.580579 1.225310 1.419546 1.650722 1.316033 1.386159 1.392487 1.270687 1.752014 1.455481 2.049131 1.667258 1.661628 1.435552 1.447508 1.498955 1.339442 1.380363 2.359780 2.024246 1.467522 1.281976 1.460418 2.465641 1.136658 2.234650 1.942533 1.610529 1.913944 1.936341 2.027496 1.451282 1.740919 1.400689 1.980615 2.058677 1.584191 2.413506 1.469581 1.352004 1.468787 1.874500 1.484407 1.728124 1.400421 1.388515 1.578543 2.211998 1.167827 1.403287 1.308386 1.626403 1.612861 1.795945 1.676982 1.379168 1.550140 1.703399 1.702850 1.595802 1.388116 1.779051 1.531395 1.206381 1.186464 1.423401 2.092241 1.252522 1.382409 1.713571 1.692285 1.755775 1.566547 1.828781 1.643173 1.447249 1.473534 1.465901 1.557112 1.419288 1.504620 1.585894 1.585733 1.672114 1.563611 1.803929 1.808522 1.662969 2.015866 1.923717 1.743112 1.615700 1.977868 1.528169 1.782923 2.156707 1.628439 1.526157 1.837288 1.726818 1.899853 2.280655 1.642436 1.770515 1.983891 2.828312 2.334998 2.171114 2.131746 2.208456 1.579694 1.861461 1.555801 1.977515 2.841872 2.719856 2.685237 2.830701 2.159784 2.255207 2.123785 2.224544 2.269280 2.289781 2.680908 2.850302 2.475063 2.557923 3.184646 2.098560 2.139489 2.282112 2.545077 2.120287 2.107868 2.290115 2.304111 1.990493 2.696540 2.369872 2.353025 2.586941 2.545806 2.413070 2.669308 2.834604 2.691629 2.623902 2.980740 2.676870 2.883995 2.760289 2.933591 2.762841 2.852651 2.797054 2.819261 2.845428 2.913457 2.974027 2.861270 2.855730 2.746101 3.049046 2.891671 2.878023 2.789779 2.800618 2.819759 2.758836 2.753318 2.613193 2.598237 2.693998 2.731872 2.810086 3.039367 2.873275 2.859775 3.517418 4.155917 3.290700 3.803266 3.460907 3.560124 4.827743 5.090045 5.177815 57.412914 57.410367 57.415508 57.406852 57.409252 57.406528 57.405445 57.408782 57.406103 57.392869 57.389635 57.392445 57.383979 57.396602 57.398561 57.382009 57.381469 80.094033 80.085439 80.051212 80.044817 105.853814 105.841489 105.843529 1.094350838257D+03 PT7374.200S Fri May 5 12:07:49 2017 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 O O O N N N N 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 -0.176559 -0.432917 -0.241327 -0.241852 0.005903 -0.000346 -0.060839 -0.500843 0.201092 0.160738 0.421992 -0.767992 -0.347900 -0.399743 -0.243732 -0.210191 0.342907 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0.50936 0.21256 0.51039 0.21054 0.47140 0.14006 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 O O O N N N N 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 -0.201046 -0.437772 -0.243139 -0.276018 -0.029922 -0.054457 -0.068591 -0.438373 0.236138 0.174243 0.426545 -0.763755 -0.349399 -0.387255 -0.220742 -0.202116 0.155340 -0.247970 -0.331214 -0.269842 0.260412 -0.332733 -0.302944 0.118150 0.290417 0.239345 0.253074 0.253637 0.297256 0.279399 0.228282 0.227458 0.229686 0.261888 0.280328 0.278076 0.279075 0.388541 0.00000 9.56537288e-02 -6.29866935e-01 -1.05524707e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2431 -1.6010 -2.6822 3.1331 -136.5499 -125.5679 -138.6441 -4.5490 5.4668 -1.3483 -2.9626 8.0194 -5.0568 -4.5490 5.4668 -1.3483 141.0120 -3.2314 -26.8302 -13.1349 113.1561 -102.0176 -11.1197 -6.1686 -5.6734 40.6578 -15861.0095 -1501.8690 -871.5445 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AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035686 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16669.inp" -scrdir="/scratch/" chk=000035686-Freq.chk nprocshared=8 mem=31GB #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 000035686 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 16 16 16 14 14 14 14 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 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 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 0 0 0 2 2 2 2 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 (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| 0.000334 0.000096 0.067168 0.023774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.058759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.4978987517 268 632 268 84 84 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 38 38 38 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 0 308.2068999999998 AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076028 0.000000 9.467069 2.322817 0.000000 2.396260 10.052509 10.688708 0.000000 3.584447 10.107726 10.750569 1.437734 0.000000 3.102546 6.968548 7.385394 3.414186 3.420817 0.000000 3.662591 6.465971 6.512908 4.487536 4.548838 1.300921 0.000000 2.522799 8.442829 8.756130 2.353951 2.369013 1.482887 2.302748 0.000000 3.617833 9.230842 9.711431 2.230687 1.317964 2.488204 3.492952 1.522270 0.000000 1.254289 9.114370 9.574069 1.408628 2.369526 2.503693 3.364289 1.560350 2.389396 0.000000 3.087498 11.106621 11.866579 1.430916 2.462479 4.750348 5.826085 3.767985 3.561466 2.563144 0.000000 5.045586 9.298546 9.726426 3.672393 2.466704 3.201401 3.983579 2.673473 1.495197 3.850662 4.908661 0.000000 2.969505 11.354220 12.101065 2.475082 3.771222 5.378186 6.320924 4.527095 4.704963 3.041110 1.420119 6.139602 0.000000 4.484470 12.081770 12.946065 2.457694 2.803671 5.748917 6.903334 4.744168 4.105562 3.807946 1.419180 5.191053 2.463350 0.000000 4.320599 12.534296 13.374662 3.756147 4.903597 6.760383 7.722313 5.917943 5.969408 4.450082 2.441739 7.347178 1.411089 2.825456 0.000000 5.464368 13.190105 14.135929 3.745959 4.213201 7.056022 8.201167 6.084223 5.514198 5.001141 2.443729 6.583029 2.831196 1.409686 2.439867 0.000000 4.707960 5.038367 5.123187 5.658297 5.717602 2.306967 1.441460 3.633167 4.685311 4.558919 6.933789 4.997959 7.349346 8.006718 8.714938 9.270470 0.000000 5.409664 13.409577 14.344607 4.261823 5.093498 7.501941 8.569644 6.589443 6.318468 5.271185 2.830985 7.549322 2.457888 2.454444 1.413300 1.414432 9.595505 0.000000 5.698433 4.848823 4.300965 6.861101 6.926060 3.567494 2.409194 4.709261 5.818557 5.673984 8.153699 6.009377 8.506995 9.267489 9.881848 10.537068 1.418614 10.823633 0.000000 5.169653 4.181602 4.890413 5.938064 5.991797 2.794583 2.538530 4.273171 5.112379 5.005805 7.097312 5.414522 7.498552 8.095662 8.787520 9.297070 1.423192 9.616652 2.466388 0.000000 7.202263 2.405136 2.443619 8.279265 8.338787 4.998243 4.256547 6.413589 7.345427 7.216653 9.457777 7.462086 9.756499 10.511332 11.044101 11.709453 2.818915 11.962743 2.443754 2.449518 0.000000 6.878944 3.706969 2.895884 8.081786 8.145935 4.747799 3.716330 6.009924 7.058362 6.915589 9.335261 7.170538 9.640909 10.442489 10.984271 11.687005 2.445772 11.943654 1.406241 2.841517 1.418859 0.000000 6.442863 2.777945 3.713772 7.311053 7.365350 4.193858 3.796218 5.670716 6.485750 6.374608 8.425057 6.677988 8.760237 9.415404 10.007722 10.580071 2.441980 10.858907 2.832954 1.403659 1.422803 2.463540 0.000000 8.606407 1.403350 1.254621 9.719285 9.778827 6.470180 5.742747 7.896916 8.798024 8.668571 10.863117 8.856030 11.119509 11.906835 12.372047 13.076941 4.306779 13.301547 3.788207 3.824466 1.488384 2.491550 2.544456 0.000000 2.875256 8.812311 8.836569 3.079548 3.102305 2.145680 2.364732 1.110278 2.201385 2.189515 4.427531 3.061352 5.093562 5.414732 6.475401 6.728722 3.805559 7.192944 4.598951 4.750698 6.619657 5.982455 6.095583 8.104468 0.000000 5.422554 9.627614 9.799812 4.297762 3.205021 3.610194 4.079372 2.988721 2.157080 4.302714 5.567133 1.106340 6.744703 5.902129 7.979006 7.287659 5.158569 8.226561 5.956240 5.815696 7.647524 7.166571 7.048046 9.041447 2.965563 0.000000 5.748111 10.120146 10.669698 3.988634 2.587910 4.172622 5.051299 3.572413 2.144887 4.503720 5.009368 1.101431 6.354501 4.982393 7.429620 6.308240 6.024332 7.423143 7.071891 6.314066 8.404214 8.193045 7.547253 9.765344 4.015885 1.796311 0.000000 5.377892 8.377633 8.889414 4.262497 3.184961 2.956564 3.677432 2.976178 2.145873 4.263222 5.532437 1.106285 6.696523 5.885113 7.933670 7.268373 4.420389 8.193699 5.448579 4.677590 6.654356 6.481901 5.847291 7.993790 3.471652 1.778540 1.797176 0.000000 2.229146 10.759607 11.404571 2.708668 4.136366 5.011959 5.801639 4.285493 4.815213 2.725261 2.182440 6.304322 1.091796 3.451561 2.181278 3.922984 6.777339 3.448776 7.854001 6.986825 9.124096 8.963304 8.209896 10.469091 4.767382 6.838966 6.695560 6.781286 0.000000 4.980106 12.064953 12.926161 2.667337 2.408460 5.678154 6.860477 4.667633 3.708220 4.074063 2.173305 4.543248 3.446464 1.091942 3.917298 2.184963 7.970833 3.449636 9.235644 8.064562 10.487014 10.415313 9.390284 11.886719 5.342714 5.274273 4.154426 5.273715 4.345125 0.000000 4.727096 12.867556 13.688639 4.636632 5.880718 7.404426 8.275144 6.641143 6.867292 5.109020 3.430953 8.288764 2.165373 3.921020 1.095579 3.435619 9.204767 2.179218 10.314034 9.270361 11.427216 11.371342 10.430273 12.711699 7.144468 8.892446 8.439805 8.840291 2.499746 5.012827 0.000000 6.502410 13.986657 14.989536 4.622108 4.834677 7.880604 9.058852 6.903786 6.152366 5.948161 3.433612 7.053165 3.926806 2.166879 3.435565 1.095622 10.125596 2.180411 11.411105 10.117125 12.551909 12.557426 11.392197 13.911988 7.550121 7.764034 6.617728 7.755003 5.018587 2.510127 4.345709 0.000000 6.418409 14.351137 15.335937 5.357028 6.159202 8.580254 9.644520 7.682825 7.400126 6.347603 3.926196 8.603551 3.449209 3.446280 2.182321 2.182985 10.648582 1.095212 11.876454 10.633348 12.967738 12.977678 11.847801 14.283655 8.274665 9.282776 8.427068 9.250418 4.353256 4.356421 2.516006 2.516821 0.000000 5.730760 5.838611 4.989210 6.955116 7.023304 3.857234 2.567670 4.718199 5.879230 5.725850 8.270646 6.063399 8.620651 9.402001 10.010831 10.684359 2.165549 10.968515 1.094367 3.445740 3.447599 2.188074 3.926812 4.677828 4.351187 5.826976 7.155234 5.651754 7.948232 9.369221 10.438557 11.566980 12.028544 0.000000 4.776902 4.842355 5.860962 5.264764 5.313161 2.508696 2.785642 3.931478 4.593138 4.508978 6.341175 4.992037 6.787103 7.265019 8.027537 8.431343 2.175468 8.780669 3.448547 1.093825 3.451279 3.935014 2.183977 4.724341 4.637371 5.580743 5.786436 4.278456 6.376281 7.233357 8.553796 9.219987 9.781094 4.332559 0.000000 7.732180 4.047278 2.559884 9.025643 9.092197 5.716380 4.594625 6.895189 7.969300 7.819394 10.290574 8.031119 10.567062 11.419788 11.915111 12.669831 3.447733 12.906825 2.186030 3.935520 2.169818 1.094325 3.446310 2.667935 6.743544 7.920297 9.067084 7.367447 9.850738 11.394223 12.271463 13.551477 13.941355 2.549783 5.029143 0.000000 7.037367 2.405640 4.009192 7.781539 7.831804 4.893223 4.706444 6.367745 7.059985 6.961184 8.798231 7.244757 9.115765 9.720179 10.287872 10.821493 3.441462 11.090759 3.925953 2.177093 2.174354 3.445871 1.093250 2.755404 6.917741 7.730313 8.019779 6.364532 8.615060 9.699041 10.696852 11.596961 12.039174 5.019936 2.535467 4.334888 0.000000 10.033062 0.994584 2.387846 11.044265 11.100083 7.955680 7.419783 9.427605 10.216929 10.098209 12.089096 10.254280 12.314116 13.064580 13.479431 14.161172 5.984299 14.364170 5.683431 5.172558 3.260414 4.443820 3.769180 1.964801 9.774463 10.563597 11.068538 9.317629 11.704900 13.049818 13.787668 14.955517 15.294043 6.620979 5.832898 4.591241 3.367666 0.000000 C17H14N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:12,18,15,16,13,14,22,23,19,20,9,21,17,11,8,10,24,7,6,5,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s13;s14;s7;s15s16;s17;s17;;s19s21;s20s21;s2s3s21;s8;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6120420 0.0772918 0.0738849 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= 14878 NPrTT= 77574 LenC2= 11409 LenP2D= 35810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.04D-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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.99546775470 -1098.97356460409 0.021903150612 -1097.29571819179 1.677846412294 -1099.09770841189 -1.801990220094 -1099.28372885664 -0.186020444752 -1099.24685317695 0.036875679688 -1099.38692093260 -0.140067755653 -1099.43331059343 -0.046389660822 -1099.43721492677 -0.003904333340 -1099.43798237115 -0.000767444389 -1099.43802828313 -0.000045911974 -1099.43803437178 -0.000006088649 -1099.43791532553 0.000119046252 -1099.43790859500 0.000006730523 -1099.43791643959 -0.000007844587 -1099.43791655600 -0.000000116409 -1099.43791662825 -0.000000072255 -1099.43791664775 -0.000000019497 -1099.43791664929 -0.000000001537 -1099.43791664939 -0.000000000102 -1099.43791664943 -0.000000000040 -1099.43791664939 0.000000000039 -1099.43791665 22 1.094350701784e+03 -6.133141218433e+03 2.154854701248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 4160749568 MDV= 3510836198 LenX= 3510836198 LenY= 3510763933 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419020. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.32D+03 2.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.86D+02 3.91D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.39D+00 1.20D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D-03 4.20D-03. 98 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.72D-07 5.03D-05. 20 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.58D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.79D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.314 11.221 182.803 23.464 -0.819 162.742 768.520 15.064 347.381 94.406 -7.285 349.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2514.700S Fri May 5 12:13:12 2017 -18.82123 -18.77626 -18.77054 -14.08911 -14.06883 -14.06764 -14.06131 -10.04951 -10.02842 -9.97614 -9.96725 -9.96303 -9.96020 -9.94956 -9.93561 -9.93514 -9.93437 -9.93219 -9.92040 -9.91035 -9.90931 -9.90820 -9.90694 -9.90640 -1.02650 -0.99748 -0.96884 -0.95332 -0.94584 -0.82520 -0.81242 -0.77018 -0.76340 -0.71736 -0.70509 -0.69863 -0.68115 -0.66969 -0.64423 -0.60267 -0.57693 -0.57351 -0.56563 -0.53907 -0.52803 -0.51115 -0.49966 -0.48536 -0.47602 -0.45007 -0.44321 -0.43318 -0.41660 -0.41374 -0.41159 -0.41125 -0.40977 -0.40065 -0.39882 -0.39592 -0.39279 -0.38605 -0.37959 -0.37438 -0.37181 -0.36102 -0.35131 -0.33990 -0.33352 -0.32998 -0.32472 -0.32405 -0.32036 -0.30769 -0.28676 -0.27311 -0.26066 -0.25653 -0.25327 -0.24540 -0.22939 -0.22535 -0.20699 -0.20086 -0.13847 -0.09139 -0.08303 -0.06202 -0.05542 -0.03928 -0.00373 0.00187 0.03011 0.05287 0.07970 0.08766 0.08988 0.09267 0.10137 0.10458 0.11525 0.12804 0.13077 0.13267 0.13310 0.13919 0.14132 0.14252 0.14752 0.15422 0.15846 0.16137 0.16595 0.18047 0.18548 0.19014 0.19306 0.20046 0.20820 0.21318 0.22077 0.23436 0.23826 0.24141 0.24932 0.25220 0.25811 0.26397 0.26899 0.27059 0.27743 0.28198 0.28427 0.29398 0.30546 0.31142 0.31176 0.31993 0.32625 0.32704 0.33706 0.33928 0.34099 0.35279 0.35681 0.36257 0.36905 0.37034 0.37193 0.37526 0.38024 0.38566 0.38865 0.39574 0.39893 0.40182 0.40531 0.40854 0.41285 0.41478 0.41757 0.42768 0.43136 0.43503 0.45348 0.46278 0.46908 0.47715 0.48023 0.48148 0.49025 0.49406 0.49449 0.51368 0.54583 0.55393 0.56765 0.58022 0.58378 0.59756 0.60034 0.60200 0.61136 0.61567 0.62175 0.62801 0.63397 0.64098 0.64689 0.65163 0.65912 0.67168 0.69047 0.69743 0.72785 0.74756 0.75909 0.78011 0.79109 0.79175 0.81319 0.82231 0.83541 0.85601 0.88030 0.89685 0.90345 0.90506 0.91174 0.92442 0.93494 0.94432 0.95545 0.96229 0.97095 0.98538 0.99482 1.02364 1.02988 1.03447 1.06067 1.06417 1.07967 1.09936 1.12448 1.13639 1.14587 1.18590 1.22111 1.24607 1.28377 1.29795 1.30727 1.34481 1.35683 1.40516 1.43821 1.44923 1.46436 1.47215 1.50091 1.56841 1.69698 1.70890 22.23277 22.28535 22.40759 22.45558 22.46078 22.54948 22.55109 22.55210 22.55648 22.61399 22.62320 22.63087 22.63321 22.67974 22.69613 22.74996 22.76895 31.39565 31.48026 31.49504 31.54225 41.44862 41.53132 41.53377 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 O O O N N N N 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 -0.201022 -0.437773 -0.243143 -0.276026 -0.029943 -0.054418 -0.068612 -0.438334 0.236118 0.174060 0.426782 -0.763646 -0.349451 -0.387383 -0.220780 -0.202145 0.155380 -0.247934 -0.331189 -0.269895 0.260374 -0.332686 -0.302986 0.118169 0.290432 0.239326 0.253050 0.253608 0.297265 0.279467 0.228295 0.227467 0.229672 0.261882 0.280324 0.278062 0.279095 0.388537 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 O O O N N N N C C C C C C C C C C C C C C C C C -0.201022 -0.049236 -0.243143 -0.276026 -0.029943 -0.054418 -0.068612 -0.147902 0.236118 0.174060 0.426782 -0.017662 -0.052186 -0.107917 0.007516 0.025321 0.155380 -0.018263 -0.069307 0.010429 0.260374 -0.054624 -0.023891 0.118169 0.00000 -1.10076632e-01 8.56259994e-01 -8.80008417e-01 4.55313993e+02 1.12207287e+01 1.82803259e+02 2.34637918e+01 -8.18558878e-01 1.62741585e+02 -3.6655 -1.2433 -0.0010 -0.0006 0.0002 5.7787 17.1167 17.8707 25.8705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0221 17.7586 25.8249 47.6416 57.5771 72.5769 74.8297 99.9145 144.3502 153.1280 154.9965 166.2164 201.6187 223.4712 244.0135 274.6788 290.2497 328.3386 343.9709 354.0829 377.1673 408.9283 409.1861 419.5534 447.7514 493.0903 510.9629 512.4663 549.7964 573.7474 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