Gaussian 09 GINC-KIMIK2029 CBGUSER 000291167 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32519.inp" -scrdir="/scratch/" chk=000291167.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291167 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 9 11 11 13 13 14 14 15 15 16 16 17 6 8 10 12 8 12 20 10 12 21 9 8 9 10 18 19 11 13 14 15 22 16 23 17 24 17 25 26 1.3633 1.4928 1.2102 1.2119 1.461 1.4116 1.0315 1.412 1.4301 1.0334 1.3119 1.5446 1.5402 1.5191 1.124 1.1146 1.4657 1.4052 1.408 1.3967 1.0921 1.396 1.0923 1.3985 1.0898 1.3987 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 12 10 10 12 1 8 8 8 9 9 10 1 1 1 4 4 7 6 6 7 2 2 5 9 9 13 3 3 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 12 20 20 12 21 21 9 9 10 18 10 18 18 4 7 19 7 19 19 7 11 11 5 7 7 13 14 14 4 5 5 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 110.4952 123.8438 115.1185 115.4355 125.6111 118.0094 116.3 112.2206 101.6298 116.6243 110.1117 112.0774 108.6542 107.4951 106.3154 103.9509 104.1592 116.2139 109.9168 114.9646 111.2856 124.0759 124.6242 119.7057 123.5503 116.7433 121.0998 119.3032 119.5919 122.6868 120.921 116.1518 119.9519 120.7312 119.3056 120.045 120.0667 119.8881 120.3197 119.6472 120.0324 120.1862 119.776 120.0377 119.905 120.0474 120.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 12 12 12 20 20 20 8 8 20 20 12 12 21 21 10 10 21 21 1 1 9 9 9 10 10 10 18 18 18 8 8 10 10 18 18 8 8 9 9 18 18 6 6 7 7 9 9 14 14 9 9 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 6 8 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 9 4 7 19 1 7 19 1 7 19 3 5 3 5 2 7 2 7 3 4 3 4 7 11 1 4 19 1 4 19 1 4 19 6 11 6 11 6 11 2 5 2 5 2 5 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -4.1729 -116.7491 6.4098 127.1524 106.0934 -9.0019 -141.7492 -46.2195 -161.3148 65.9379 -165.8483 19.7433 -13.6141 171.9776 169.6213 -10.6646 -7.0057 172.7083 176.037 -9.4485 -7.2847 167.2298 -0.0729 -178.7538 -5.8579 110.5627 -119.0416 -128.0274 -11.6068 118.7889 109.1744 -134.405 -4.0093 3.966 -177.3617 129.2205 -52.1072 -112.1381 66.5342 -159.6179 20.6802 83.8522 -95.8497 -35.472 144.826 159.7371 -19.4381 -18.7693 162.0555 -179.0311 2.1964 0.1418 -178.6308 179.0477 -0.7929 -0.1401 -179.9807 -0.0188 -179.726 178.7713 -0.9359 0.0151 179.9969 179.8561 -0.1622 -0.1069 -179.9582 179.5992 -0.2521 0.1086 179.9599 -179.8731 -0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6632 LenP2D= 22604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.84D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00405 0.00742 0.01119 0.01324 0.01435 0.01492 0.01755 0.01955 0.02049 0.02087 0.02103 0.02108 0.02120 0.02120 0.02127 0.02207 0.02785 0.03879 0.04299 0.04756 0.05059 0.05980 0.07159 0.08602 0.12022 0.15719 0.15855 0.15949 0.15988 0.16000 0.16003 0.16006 0.17853 0.20541 0.21981 0.22009 0.22942 0.23490 0.24283 0.24884 0.24997 0.25364 0.26064 0.27953 0.28394 0.29530 0.31553 0.32493 0.33738 0.34478 0.34542 0.34639 0.34841 0.34866 0.35029 0.36059 0.39044 0.40795 0.41504 0.41997 0.42378 0.42742 0.43499 0.44924 0.45832 0.45944 0.46761 0.49907 0.60879 0.82297 0.99461 RFO step: Lambda=-8.84432685D-08. 1 2 0.00104838 0.00000053 0.00000404 0.00000403 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 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 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 2.74982 2.87129 2.37987 2.37640 2.74879 2.62058 1.93169 2.63469 2.68848 1.93704 2.50480 2.92040 2.94068 2.89950 2.08762 2.08190 2.78803 2.68832 2.69497 2.66767 2.06714 2.65827 2.06810 2.66976 2.06965 2.67727 2.06989 2.07023 1.88793 2.22809 2.04386 2.00744 2.21712 2.05128 2.00885 1.91433 1.76887 2.01141 1.92843 2.00346 1.89313 1.85663 1.89259 1.81696 1.81489 1.98053 1.94537 1.99770 1.96677 2.09729 2.21686 2.12467 2.14200 2.01621 2.12363 2.07968 2.07933 2.16634 2.11588 1.99957 2.09534 2.10340 2.08442 2.10124 2.07652 2.10543 2.10362 2.08368 2.09588 2.09867 2.08921 2.09529 2.08816 2.09768 2.09734 -0.20504 -1.77577 0.33806 2.43540 2.14975 0.14016 -2.14588 -0.89314 -2.90273 1.09441 -3.07570 0.12225 -0.03106 -3.11629 2.91147 -0.25593 -0.10686 3.00893 3.13436 -0.06179 -0.12792 2.95911 -0.02099 -3.09536 -0.32411 1.72993 -2.29343 -2.49832 -0.44428 1.81555 1.68005 -2.54910 -0.28927 0.22765 -2.98673 2.40721 -0.80717 -1.80259 1.26621 -2.66487 0.50281 1.57242 -1.54308 -0.52130 2.64638 2.77256 -0.33325 -0.29135 2.88603 -3.10094 0.04869 0.00488 -3.12868 3.10198 -0.03851 -0.00475 3.13794 -0.00259 3.14115 3.13106 -0.00839 0.00230 3.13913 -3.14041 -0.00358 0.00008 -3.13758 3.13951 0.00185 0.00006 3.13773 -3.13675 0.00091 0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00003 0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00014 -0.00005 -0.00005 -0.00011 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00004 -0.00005 -0.00006 0.00001 -0.00002 0.00006 0.00007 -0.00002 0.00006 -0.00016 0.00010 -0.00003 0.00007 -0.00001 -0.00007 0.00012 -0.00008 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00036 -0.00072 -0.00055 -0.00063 -0.00101 -0.00112 -0.00110 -0.00089 -0.00100 -0.00098 0.00041 0.00047 0.00030 0.00036 -0.00065 -0.00082 -0.00006 -0.00022 0.00066 0.00060 0.00008 0.00002 -0.00003 0.00014 0.00049 0.00064 0.00060 0.00066 0.00080 0.00077 0.00067 0.00081 0.00078 -0.00030 -0.00048 -0.00036 -0.00054 -0.00044 -0.00062 -0.00013 0.00003 -0.00009 0.00007 -0.00010 0.00007 0.00020 0.00023 0.00039 0.00042 0.00001 0.00009 -0.00002 0.00006 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00008 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00008 -0.00025 -0.00003 -0.00003 0.00008 0.00000 0.00002 0.00000 0.00000 0.00002 0.00006 0.00007 0.00001 0.00021 -0.00002 -0.00001 -0.00005 0.00002 0.00005 0.00005 0.00000 0.00003 0.00000 0.00003 0.00002 0.00006 0.00002 0.00002 0.00018 0.00016 -0.00005 -0.00005 0.00024 -0.00011 -0.00015 -0.00013 -0.00004 0.00007 -0.00013 0.00015 0.00000 -0.00006 -0.00006 0.00009 0.00022 -0.00005 0.00001 -0.00017 0.00009 -0.00022 0.00011 -0.00002 0.00008 -0.00006 0.00000 -0.00001 0.00000 0.00011 0.00003 -0.00013 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00062 -0.00051 -0.00056 -0.00061 0.00064 0.00060 0.00088 0.00000 -0.00003 0.00024 -0.00068 -0.00082 -0.00006 -0.00020 0.00015 0.00030 0.00030 0.00045 0.00020 0.00034 0.00005 0.00019 -0.00042 0.00005 0.00033 0.00028 0.00009 0.00014 0.00009 -0.00011 0.00026 0.00021 0.00002 0.00003 -0.00050 0.00017 -0.00036 0.00019 -0.00034 -0.00035 -0.00050 -0.00046 -0.00061 -0.00051 -0.00066 -0.00046 -0.00034 0.00009 0.00021 -0.00001 -0.00013 -0.00013 -0.00024 0.00000 -0.00002 0.00011 0.00009 0.00006 0.00009 0.00018 0.00020 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00011 -0.00008 -0.00008 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00005 0.00013 -0.00002 0.00025 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00006 0.00002 0.00002 0.00025 0.00017 -0.00002 -0.00011 0.00019 -0.00010 -0.00017 -0.00006 0.00004 0.00006 -0.00007 -0.00002 0.00010 -0.00009 0.00000 0.00008 0.00015 0.00009 -0.00008 -0.00021 0.00011 -0.00024 0.00010 -0.00003 0.00008 -0.00006 0.00002 -0.00002 0.00000 0.00010 0.00003 -0.00013 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00098 -0.00125 -0.00110 -0.00124 -0.00037 -0.00051 -0.00023 -0.00088 -0.00103 -0.00074 -0.00027 -0.00035 0.00024 0.00016 -0.00050 -0.00052 0.00024 0.00023 0.00086 0.00094 0.00014 0.00021 -0.00045 0.00019 0.00083 0.00092 0.00069 0.00079 0.00089 0.00066 0.00093 0.00102 0.00079 -0.00027 -0.00098 -0.00019 -0.00089 -0.00024 -0.00095 -0.00048 -0.00047 -0.00056 -0.00054 -0.00060 -0.00059 -0.00025 -0.00011 0.00049 0.00063 0.00000 -0.00004 -0.00015 -0.00018 0.00001 -0.00003 0.00015 0.00011 0.00007 0.00009 0.00010 0.00013 -0.00007 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 2.74980 2.87119 2.37979 2.37631 2.74877 2.62061 1.93171 2.63472 2.68850 1.93706 2.50484 2.92053 2.94066 2.89975 2.08760 2.08189 2.78802 2.68832 2.69502 2.66772 2.06714 2.65830 2.06811 2.66978 2.06966 2.67733 2.06991 2.07024 1.88817 2.22826 2.04384 2.00733 2.21731 2.05118 2.00868 1.91427 1.76891 2.01147 1.92836 2.00344 1.89322 1.85654 1.89259 1.81704 1.81504 1.98062 1.94529 1.99750 1.96688 2.09705 2.21696 2.12464 2.14208 2.01615 2.12365 2.07966 2.07933 2.16644 2.11591 1.99944 2.09535 2.10341 2.08440 2.10124 2.07652 2.10543 2.10362 2.08367 2.09589 2.09868 2.08920 2.09530 2.08814 2.09768 2.09735 -0.20406 -1.77702 0.33696 2.43417 2.14938 0.13965 -2.14611 -0.89402 -2.90376 1.09367 -3.07597 0.12190 -0.03082 -3.11613 2.91096 -0.25645 -0.10662 3.00916 3.13522 -0.06085 -0.12779 2.95932 -0.02143 -3.09517 -0.32328 1.73085 -2.29273 -2.49752 -0.44339 1.81621 1.68097 -2.54808 -0.28848 0.22738 -2.98770 2.40703 -0.80806 -1.80284 1.26526 -2.66535 0.50235 1.57187 -1.54362 -0.52190 2.64579 2.77231 -0.33336 -0.29086 2.88666 -3.10094 0.04865 0.00473 -3.12886 3.10199 -0.03854 -0.00460 3.13806 -0.00252 3.14125 3.13116 -0.00826 0.00223 3.13908 -3.14044 -0.00359 0.00010 -3.13756 3.13950 0.00184 0.00005 3.13771 -3.13678 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000019 0.005620 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260922e-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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 9 11 11 13 13 14 14 15 15 16 16 17 6 8 10 12 8 12 20 10 12 21 9 8 9 10 18 19 11 13 14 15 22 16 23 17 24 17 25 26 1.4551 1.5194 1.2594 1.2575 1.4546 1.3868 1.0222 1.3942 1.4227 1.025 1.3255 1.5454 1.5561 1.5343 1.1047 1.1017 1.4754 1.4226 1.4261 1.4117 1.0939 1.4067 1.0944 1.4128 1.0952 1.4168 1.0953 1.0955 -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 = 0.0001|-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 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 6 8 8 12 10 10 12 1 8 8 8 9 9 10 1 1 1 4 4 7 6 6 7 2 2 5 9 9 13 3 3 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 12 20 20 12 21 21 9 9 10 18 10 18 18 4 7 19 7 19 19 7 11 11 5 7 7 13 14 14 4 5 5 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 108.1703 127.6603 117.1048 115.0178 127.0314 117.5297 115.0986 109.6832 101.3489 115.2454 110.4909 114.79 108.4682 106.3771 108.4375 104.1043 103.9856 113.4762 111.4616 114.4599 112.6877 120.1661 127.0169 121.7349 122.7275 115.5203 121.6749 119.157 119.1369 124.1221 121.231 114.5668 120.0544 120.5158 119.4282 120.3921 118.9759 120.632 120.5284 119.3862 120.0853 120.245 119.7032 120.0512 119.6427 120.1885 120.1685 -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 = -0.0001|-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 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 8 6 6 6 12 12 12 20 20 20 8 8 20 20 12 12 21 21 10 10 21 21 1 1 9 9 9 10 10 10 18 18 18 8 8 10 10 18 18 8 8 9 9 18 18 6 6 7 7 9 9 14 14 9 9 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 6 8 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 9 4 7 19 1 7 19 1 7 19 3 5 3 5 2 7 2 7 3 4 3 4 7 11 1 4 19 1 4 19 1 4 19 6 11 6 11 6 11 2 5 2 5 2 5 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -11.7477 -101.7443 19.3696 139.5383 123.1717 8.0306 -122.9498 -51.1732 -166.3143 62.7053 -176.2245 7.0044 -1.7795 -178.5505 166.8148 -14.6637 -6.1226 172.3989 179.5857 -3.5403 -7.3295 169.5445 -1.2024 -177.3513 -18.5702 99.1178 -131.4036 -143.1431 -25.4551 104.0234 96.2596 -146.0524 -16.5739 13.0436 -171.1269 137.9232 -46.2473 -103.281 72.5485 -152.6858 28.809 90.0932 -88.4121 -29.8683 151.6265 158.8561 -19.0937 -16.6928 165.3574 -177.6707 2.7897 0.2795 -179.2601 177.7304 -2.2067 -0.2721 179.7909 -0.1483 179.9748 179.3963 -0.4806 0.1316 179.859 -179.9323 -0.205 0.0048 -179.7703 179.8808 0.1057 0.0036 179.7788 -179.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692628 0.000000 4.307273 4.569295 0.000000 2.363955 4.070031 2.304105 0.000000 3.870857 2.269801 2.301082 2.411887 0.000000 1.363304 4.401579 4.887029 3.297822 4.021729 0.000000 2.392890 2.409192 4.146701 2.552260 2.496390 2.358064 0.000000 1.492765 3.718852 3.633999 1.461017 2.888321 2.347772 1.544602 0.000000 2.220934 3.225104 4.839674 3.411044 3.386080 1.311934 1.540206 2.391064 0.000000 3.612554 1.210185 3.611892 2.883768 1.412037 3.513819 1.519089 2.606998 2.537452 0.000000 3.625751 3.368237 5.855673 4.758593 4.150656 2.454435 2.661939 3.820354 1.465709 3.165080 0.000000 3.386524 3.598864 1.211885 1.411577 1.430095 3.931634 2.944017 2.534616 3.759018 2.527978 4.840852 0.000000 4.695735 2.954102 6.513508 5.493292 4.473241 3.694111 3.093643 4.535251 2.500076 3.257448 1.405150 5.459307 0.000000 4.260836 4.593348 6.543223 5.643087 5.119079 2.919531 3.905887 4.823155 2.480135 4.365683 1.408048 5.674624 2.431276 0.000000 5.981407 3.975432 7.674456 6.834148 5.625494 4.861118 4.483491 5.918465 3.775442 4.488617 2.425893 6.690927 1.396704 2.797845 0.000000 5.648021 5.303802 7.699616 6.954673 6.149682 4.304955 5.076135 6.141101 3.762956 5.344626 2.428954 6.867109 2.800931 1.396022 2.421258 0.000000 6.382559 5.051109 8.207817 7.472360 6.369886 5.109271 5.312105 6.605179 4.269761 5.398247 2.804281 7.312986 2.424620 2.422528 1.398514 1.398654 0.000000 3.076690 2.604845 5.096579 3.377346 3.340880 3.042216 1.124035 2.200734 2.177887 2.144230 3.005449 3.885751 3.054165 4.358512 4.412485 5.394691 5.419236 0.000000 2.069951 4.371756 4.392800 2.118111 3.759244 3.081507 2.254193 1.114604 3.191380 3.384407 4.581610 3.361958 5.166342 5.638507 6.556366 6.933070 7.327993 2.403039 0.000000 2.539171 5.093820 2.521241 1.031491 3.325434 3.672838 3.450641 2.116125 4.098537 3.900145 5.489654 2.075389 6.355934 6.230675 7.688121 7.585292 8.229154 4.244602 2.522740 0.000000 4.868801 2.503737 2.516325 3.324727 1.033356 4.932657 3.433510 3.919934 4.229640 2.105266 4.766677 2.102982 4.938416 5.653441 5.932213 6.537319 6.662537 4.195368 4.764054 4.155634 0.000000 4.757186 2.315962 6.333549 5.238180 4.158988 4.016222 2.753481 4.273966 2.738942 2.803423 2.176096 5.226808 1.092074 3.427269 2.153273 3.892765 3.408539 2.441067 4.773123 6.173069 4.627217 0.000000 3.943349 5.238813 6.389917 5.507558 5.326166 2.625252 4.200173 4.790905 2.693358 4.787003 2.171844 5.620200 3.422726 1.092321 3.890162 2.159117 3.411314 4.805090 5.631126 5.932488 5.915219 4.334311 0.000000 6.846943 4.237345 8.327888 7.530734 6.161834 5.809918 5.120554 6.621417 4.652544 4.978654 3.411941 7.339402 2.155100 3.887675 1.089841 3.409465 2.160844 4.888126 7.182353 8.439622 6.375028 2.470392 4.979992 0.000000 6.322437 6.317719 8.370997 7.725350 6.998543 4.967341 6.025520 6.972976 4.634289 6.307540 3.415609 7.625057 3.890556 2.155688 3.409285 1.089626 2.160848 6.405949 7.786197 8.272918 7.355624 4.982364 2.481456 4.310290 0.000000 7.463274 5.937354 9.190071 8.542298 7.340430 6.176637 6.377092 7.690791 5.359202 6.387998 3.893738 8.330096 3.410978 3.409299 2.160687 2.160812 1.089458 6.442525 8.405162 9.303823 7.552601 4.304525 4.309612 2.489482 2.489597 0.000000 0.9589947 0.3194240 0.2802990 -14.05601 -10.06107 -10.04789 -10.03055 -9.97303 -9.97073 -9.93436 -9.91384 -9.91375 -9.91325 -9.91234 -9.91217 -1.06720 -1.02520 -1.01199 -0.89829 -0.86284 -0.82504 -0.78780 -0.75981 -0.69926 -0.68966 -0.65078 -0.61721 -0.59175 -0.56926 -0.55134 -0.54532 -0.52757 -0.50232 -0.49142 -0.46203 -0.45020 -0.43498 -0.42247 -0.42051 -0.41028 -0.40250 -0.39322 -0.38551 -0.38031 -0.37825 -0.36524 -0.34918 -0.34119 -0.31688 -0.31216 -0.28235 -0.27224 -0.26734 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85899 0.97311 0.90120 0.96988 1.13351 1.26963 0.20416 0.33174 0.40413 1.13244 0.85920 0.97278 0.84164 1.12939 1.11498 1.16692 0.33478 0.24157 0.39275 1.13244 0.85925 0.97353 0.82675 1.09609 1.23402 1.08422 0.30172 0.41471 0.27829 1.15918 0.83116 0.82772 0.70431 1.04767 1.02480 1.03756 0.25533 0.25405 0.19642 1.15921 0.83106 0.83240 0.72029 1.03568 1.01084 1.06428 0.22373 0.23793 0.28285 1.16007 0.82985 0.92304 0.78168 0.82059 1.08738 0.90310 0.05104 0.19462 0.24909 1.17422 0.81400 0.72331 0.66436 0.86101 0.88530 0.92944 0.09751 0.04759 0.21435 1.17449 0.81398 0.75083 0.59245 0.83881 0.77467 0.91117 0.07358 0.07916 0.16205 1.17439 0.81378 0.76937 0.38942 0.90863 0.83889 0.83149 -0.02901 0.05257 0.19545 1.17449 0.81401 0.79375 0.23073 0.80467 0.89626 0.80592 0.08488 0.09028 0.10300 1.17429 0.81385 0.75368 0.42988 0.87389 0.90324 0.85638 -0.06264 -0.13347 0.01084 1.17444 0.81443 0.79502 0.13166 0.83460 0.83750 0.84326 0.12211 0.16844 0.10111 1.17435 0.81396 0.75422 0.55480 0.91872 0.87875 0.83188 0.07801 0.10671 0.23741 1.17436 0.81399 0.75356 0.54973 0.90300 0.89704 0.82481 0.08779 0.19949 0.17826 1.17437 0.81409 0.75519 0.51881 0.90071 0.89568 0.82832 0.03361 0.18873 0.15171 1.17438 0.81412 0.75518 0.51853 0.90727 0.88141 0.83496 0.06857 0.07467 0.20110 1.17440 0.81413 0.75794 0.51750 0.91877 0.87712 0.82006 0.16364 0.05966 0.13181 0.49835 0.20563 0.51096 0.22221 0.48171 0.16155 0.47621 0.15973 0.51426 0.21903 0.51404 0.21723 0.51812 0.24513 0.51830 0.24578 0.51839 0.24498 -1.0374 -0.6447 -2.3128 2.6155 -94.0698 -104.5363 -95.1631 4.0971 -12.4147 0.0151 3.8533 -6.6132 2.7600 4.0971 -12.4147 0.0151 -64.4902 -18.5768 9.0800 13.8465 1.6666 -12.3654 -3.4233 -0.8092 22.9342 -17.1299 -3676.6342 -1085.2939 -487.5232 35.4915 -256.6993 -110.2341 17.8560 -57.4813 16.2838 -682.8104 -763.9429 -231.9845 27.7342 19.6184 -42.7239 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836375 0.000000 4.567222 4.649249 0.000000 2.412988 4.081124 2.336873 0.000000 4.030117 2.318829 2.336806 2.363810 0.000000 1.455144 4.586105 5.020028 3.242391 4.118917 0.000000 2.416888 2.455534 4.190321 2.509014 2.478174 2.402005 0.000000 1.519424 3.737601 3.699724 1.454598 2.874371 2.409367 1.545407 0.000000 2.274564 3.368513 4.818674 3.265461 3.354182 1.325482 1.556142 2.399236 0.000000 3.738381 1.259374 3.644477 2.843711 1.394216 3.648663 1.534350 2.600985 2.603474 0.000000 3.678865 3.586412 5.746282 4.581431 4.084643 2.428781 2.713436 3.842505 1.475363 3.254622 0.000000 3.571616 3.646111 1.257536 1.386751 1.422685 4.008130 2.940169 2.550259 3.695403 2.521318 4.718217 0.000000 4.778018 3.105040 6.384512 5.381560 4.364542 3.702716 3.179406 4.610848 2.530748 3.306252 1.422598 5.335690 0.000000 4.301845 4.908570 6.435180 5.427655 5.115051 2.865516 3.967747 4.829758 2.502140 4.521537 1.426119 5.562895 2.456264 0.000000 6.066743 4.191471 7.525261 6.715761 5.542751 4.860975 4.587580 6.002790 3.817105 4.580209 2.455226 6.566096 1.411670 2.824074 0.000000 5.698194 5.652538 7.565572 6.749739 6.146835 4.258738 5.161091 6.169128 3.796935 5.516739 2.458142 6.748753 2.830604 1.406697 2.446017 0.000000 6.458527 5.361063 8.059107 7.313255 6.335547 5.090883 5.418578 6.671358 4.316364 5.546869 2.841816 7.191961 2.452526 2.448196 1.412774 1.416751 0.000000 2.979251 2.585064 5.153251 3.383733 3.322424 3.004289 1.104721 2.191793 2.175116 2.128495 3.090891 3.897366 3.233774 4.431333 4.610572 5.511751 5.591084 0.000000 2.081223 4.250261 4.361786 2.121847 3.626774 3.212260 2.238734 1.101694 3.268507 3.265007 4.692221 3.285984 5.332446 5.736942 6.739100 7.059282 7.496109 2.406485 0.000000 2.650523 5.100477 2.527259 1.022207 3.277067 3.691577 3.431452 2.125014 4.017566 3.865160 5.365890 2.041310 6.285355 6.062815 7.604354 7.419121 8.105227 4.251778 2.534141 0.000000 5.040313 2.537790 2.517047 3.267934 1.025036 5.047448 3.410956 3.893801 4.210528 2.077412 4.711504 2.076509 4.805357 5.684498 5.827733 6.566981 6.634825 4.166538 4.599187 4.089820 0.000000 4.852797 2.304705 6.225343 5.191980 4.016861 4.050975 2.844939 4.380311 2.771028 2.778701 2.191057 5.122110 1.093886 3.453853 2.169525 3.924383 3.437882 2.671229 4.960823 6.159515 4.432120 0.000000 3.950832 5.550820 6.298589 5.249710 5.345417 2.542534 4.228362 4.751147 2.695833 4.941909 2.178000 5.513229 3.443376 1.094394 3.918417 2.178369 3.443988 4.815991 5.676015 5.722448 5.987442 4.354605 0.000000 6.940386 4.392784 8.171496 7.444343 6.061455 5.821062 5.231244 6.724512 4.697626 5.044121 3.443950 7.216662 2.170160 3.919278 1.095209 3.440485 2.178689 5.113748 7.383615 8.381213 6.232988 2.486558 5.013607 0.000000 6.362910 6.698257 8.237674 7.499919 7.021221 4.913329 6.109015 6.988563 4.669931 6.500728 3.448641 7.510778 3.925934 2.169222 3.439741 1.095338 2.182011 6.510386 7.899332 8.081990 7.425333 5.019699 2.507084 4.347784 0.000000 7.542737 6.257966 9.030557 8.385416 7.312848 6.160515 6.492396 7.764268 5.411822 6.545772 3.937330 8.208543 3.444489 3.440333 2.180048 2.183417 1.095516 6.628796 8.583671 9.177488 7.531595 4.339790 4.349974 2.512666 2.515814 0.000000 0.8651885 0.3223686 0.2823230 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6629 LenP2D= 22558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.53D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.139915678960 -812.825918026872 0.313997652088 -813.376830397545 -0.550912370673 -813.447477505944 -0.070647108399 -813.454018756309 -0.006541250365 -813.458100052564 -0.004081296255 -813.459047811860 -0.000947759296 -813.459080999051 -0.000033187191 -813.459089740738 -0.000008741687 -813.459116817519 -0.000027076781 -813.459115719385 0.000001098134 -813.459117726064 -0.000002006679 -813.459117920814 -0.000000194750 -813.459117981859 -0.000000061045 -813.459117987658 -0.000000005799 -813.459117988002 -0.000000000344 -813.459117988111 -0.000000000109 -813.459117988121 -0.000000000010 -813.459117988143 -0.000000000022 -813.459117988 19 8.105135489664e+02 -4.241372273583e+03 1.446570892651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08127770e-01 -2.53634067e-01 -9.09912391e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026679128 0.026956336 -0.009115226 -0.038688753 -0.059361381 -0.012842770 0.043964483 -0.000352883 0.050781011 -0.013040957 -0.010067265 0.002089134 -0.002199463 0.014784297 -0.007216936 -0.044163601 0.008617832 0.018395227 0.002504204 0.000318982 -0.018582758 0.020617786 -0.006501616 -0.008907340 0.000259589 -0.010513948 -0.002036071 0.044416943 0.037089208 0.017088749 0.011316829 0.009454241 -0.000568606 -0.030734445 0.001340195 -0.044881694 0.004375617 -0.007768054 -0.008283473 -0.001564265 0.009361191 0.006403463 -0.003132587 -0.008154906 -0.004414993 -0.003393980 0.007644885 0.006219506 -0.010804098 -0.005582275 0.001522432 0.003889388 0.000513536 0.011358633 -0.003440894 -0.004672535 0.006635792 -0.001015977 -0.008027759 -0.000566134 -0.000730718 0.006352545 -0.004451341 -0.000291170 0.000182505 -0.000251045 0.002250926 0.000948868 -0.000278544 -0.001070853 -0.002969127 -0.001667968 -0.002191274 0.002002376 0.002563091 -0.003811858 -0.001595248 0.001007859 0.059361381 0.017171909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -813.475208751742 -813.475432832640 -0.000224080898 -813.475431156952 0.000001675688 -813.475433795542 -0.000002638591 -813.475497608271 -0.000063812729 -813.475497137660 0.000000470611 -813.475497916179 -0.000000778518 -813.475498096188 -0.000000180010 -813.475498169236 -0.000000073047 -813.475498170437 -0.000000001201 -813.475498170557 -0.000000000120 -813.475498170558 0.000000000000 -813.475498170560 -0.000000000003 -813.475498171 13 8.097961359080e+02 -4.217375836660e+03 1.434989622056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830273 -18.782412 -18.766700 -14.073404 -14.073353 -14.061913 -10.066523 -10.053032 -10.034535 -9.980034 -9.976576 -9.941543 -9.921036 -9.919667 -9.919381 -9.918987 -9.918651 -1.025068 -1.005355 -0.987867 -0.901571 -0.869090 -0.825439 -0.783982 -0.759791 -0.697416 -0.688544 -0.650928 -0.630050 -0.592816 -0.572716 -0.555083 -0.538045 -0.523593 -0.509860 -0.486907 -0.458175 -0.451172 -0.433745 -0.423026 -0.420031 -0.410330 -0.401449 -0.390613 -0.385580 -0.380078 -0.369047 -0.358769 -0.343385 -0.336955 -0.319381 -0.314279 -0.285415 -0.270293 -0.267814 -0.258443 -0.250302 -0.240583 -0.238794 -0.217601 -0.100875 -0.087791 -0.049680 -0.024001 -0.019877 0.008765 0.030590 0.044141 0.065949 0.072110 0.089044 0.091687 0.101674 0.107590 0.114546 0.123603 0.131098 0.134030 0.155802 0.169409 0.173174 0.183328 0.187014 0.195169 0.208637 0.217846 0.226364 0.232334 0.250687 0.253846 0.254909 0.262981 0.272754 0.281265 0.291953 0.301576 0.312517 0.317524 0.328374 0.332095 0.338968 0.355961 0.362997 0.364360 0.368878 0.380078 0.385186 0.394256 0.401403 0.409608 0.415237 0.423771 0.437585 0.443256 0.451766 0.462071 0.469368 0.481514 0.487120 0.511233 0.520852 0.532162 0.563852 0.569636 0.576651 0.585373 0.607074 0.615442 0.620004 0.634599 0.655642 0.676176 0.690397 0.697846 0.706634 0.732076 0.756936 0.774148 0.799834 0.806764 0.819119 0.835521 0.846185 0.857537 0.865115 0.898351 0.903757 0.931611 0.940747 0.949644 0.961724 0.967420 0.986215 1.003402 1.046317 1.058224 1.093660 1.107503 1.127568 1.159532 1.189380 1.272261 1.287496 1.341637 1.369793 1.400412 1.466105 1.483947 1.623416 1.699079 1.712813 22.264014 22.339103 22.438745 22.485298 22.510388 22.544042 22.591528 22.618567 22.672589 22.687430 22.764587 31.420202 31.444485 31.473410 41.471134 41.512691 41.528513 29.116734 29.116880 29.117639 22.043370 22.046836 22.044770 15.959678 15.957117 15.959477 15.952645 15.954558 15.954243 15.956027 15.953891 15.954530 15.955674 15.955593 2.252249 2.370807 2.570658 2.266927 2.125702 2.063869 1.655917 1.774195 1.691230 1.616639 1.775250 1.943052 1.627345 1.501942 1.504114 1.672285 1.444099 1.334745 1.329064 1.756627 1.381320 1.408862 1.483358 1.439083 1.670127 1.890291 1.696319 1.608253 1.899492 1.531197 1.708614 2.093522 1.221715 1.602216 1.435023 1.876410 1.876140 2.136505 2.149582 2.102169 1.937346 1.671254 1.802893 1.899656 2.093334 1.399742 2.367564 1.747387 2.669552 1.987361 1.771521 1.805713 1.445281 1.629007 1.641591 1.536838 2.033712 2.121444 1.191372 1.349095 1.330244 1.373542 2.086158 1.592241 1.158743 2.092412 1.538282 1.368019 1.519321 1.440495 1.396878 1.565781 2.205875 1.497345 1.409216 1.557117 1.389397 1.730567 1.628511 2.302167 1.546614 1.838490 1.567534 1.599041 1.665043 1.799801 1.799530 1.580303 1.848197 2.204654 1.907577 2.080230 2.440093 2.219641 2.504283 2.054864 2.431477 2.540576 2.560377 2.098685 2.262094 2.021996 2.567989 2.119770 2.181291 2.332311 2.310512 2.205255 2.074825 2.558379 2.603597 2.264874 2.413139 2.175101 2.361783 2.198059 2.531485 2.463871 2.617734 2.497596 2.634247 2.753751 2.606555 2.807599 2.492940 2.642852 2.608712 2.635233 2.884420 2.802092 2.850857 2.965347 2.892081 2.873969 2.757300 2.916185 2.964990 2.956724 2.935718 2.727996 2.869886 2.599746 2.988492 2.601536 2.879492 3.055173 3.419535 3.137143 4.071567 3.473696 3.251628 5.122790 5.133643 4.911914 57.410995 57.399804 57.403009 57.402913 57.412870 57.405948 57.401988 57.389006 57.396963 57.392041 57.380403 80.074562 80.076590 80.064628 105.845697 105.846484 105.842533 8.097961359080D+02 PT2691.300S 2018-04-11T14:35:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.178930 -0.186462 -0.201014 -0.338192 -0.398276 -0.000477 -0.411083 -0.171190 0.055016 0.202014 0.380045 0.177418 -0.348805 -0.382021 -0.261221 -0.230184 -0.235032 0.296016 0.266837 0.356741 0.364057 0.266709 0.268726 0.236751 0.235926 0.236632 0.00000 -14.06191 -10.06652 -10.05303 -10.03454 -9.98003 -9.97658 -9.94154 -9.92104 -9.91967 -9.91938 -9.91899 -9.91865 -1.02507 -1.00535 -0.98787 -0.90157 -0.86909 -0.82544 -0.78398 -0.75979 -0.69742 -0.68854 -0.65093 -0.63005 -0.59282 -0.57272 -0.55508 -0.53804 -0.52359 -0.50986 -0.48691 -0.45818 -0.45117 -0.43374 -0.42303 -0.42003 -0.41033 -0.40145 -0.39061 -0.38558 -0.38008 -0.36905 -0.35877 -0.34339 -0.33695 -0.31938 -0.31428 -0.28542 -0.27029 -0.26781 -0.25844 -0.25030 -0.24058 -0.23879 -0.21760 -0.10087 -0.08779 -0.04968 -0.02400 -0.01988 0.00876 0.03059 0.04414 0.06595 0.07211 0.08904 0.09169 0.10167 0.10759 0.11455 0.12360 0.13110 0.13403 0.15580 0.16941 0.17317 0.18333 0.18701 0.19517 0.20864 0.21785 0.22636 0.23233 0.25069 0.25385 0.25491 0.26298 0.27275 0.28127 0.29195 0.30158 0.31252 0.31752 0.32837 0.33209 0.33897 0.35596 0.36300 0.36436 0.36888 0.38008 0.38519 0.39426 0.40140 0.40961 0.41524 0.42377 0.43759 0.44326 0.45177 0.46207 0.46937 0.48151 0.48712 0.51123 0.52085 0.53216 0.56385 0.56964 0.57665 0.58537 0.60707 0.61544 0.62000 0.63460 0.65564 0.67618 0.69040 0.69785 0.70663 0.73208 0.75694 0.77415 0.79983 0.80676 0.81912 0.83552 0.84619 0.85754 0.86511 0.89835 0.90376 0.93161 0.94075 0.94964 0.96172 0.96742 0.98622 1.00340 1.04632 1.05822 1.09366 1.10750 1.12757 1.15953 1.18938 1.27226 1.28750 1.34164 1.36979 1.40041 1.46611 1.48395 1.62342 1.69908 1.71281 22.26401 22.33910 22.43875 22.48530 22.51039 22.54404 22.59153 22.61857 22.67259 22.68743 22.76459 31.42020 31.44448 31.47341 41.47113 41.51269 41.52851 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13272 0.85889 0.98116 0.92122 0.94040 1.09249 1.28170 0.22872 0.33612 0.42748 1.13254 0.85913 0.97561 0.86652 1.09891 1.10816 1.16427 0.36160 0.26285 0.39771 1.13254 0.85917 0.97670 0.85026 1.07609 1.25863 1.04183 0.33032 0.43532 0.27980 1.15910 0.83123 0.82378 0.68356 1.08267 1.01998 1.03432 0.30300 0.23351 0.16810 1.15918 0.83108 0.83349 0.70782 1.06273 1.00890 1.05340 0.26501 0.21282 0.23284 1.16029 0.82964 0.93453 0.83595 0.79668 1.06215 0.87943 0.09289 0.18332 0.25273 1.17425 0.81398 0.72511 0.66342 0.85046 0.87540 0.94076 0.07868 0.03211 0.20827 1.17450 0.81401 0.75084 0.59295 0.85725 0.77156 0.89030 0.08671 0.06990 0.15414 1.17445 0.81378 0.77342 0.40489 0.89740 0.84502 0.80923 -0.02283 0.02278 0.19323 1.17454 0.81407 0.79148 0.25674 0.78432 0.89428 0.80127 0.11225 0.08569 0.09935 1.17433 0.81388 0.75157 0.46594 0.86424 0.90312 0.84448 -0.05936 -0.14627 0.04382 1.17447 0.81448 0.79547 0.12331 0.82033 0.83707 0.84362 0.12758 0.18129 0.09069 1.17438 0.81397 0.75313 0.57936 0.91092 0.88162 0.81971 0.09005 0.10893 0.23544 1.17439 0.81401 0.75416 0.55967 0.89521 0.90299 0.81024 0.08017 0.19071 0.17608 1.17441 0.81412 0.75531 0.52904 0.89196 0.90112 0.81375 0.03526 0.17582 0.15772 1.17441 0.81414 0.75503 0.53050 0.90023 0.88480 0.82157 0.07048 0.06804 0.20840 1.17444 0.81415 0.75803 0.53144 0.91214 0.87871 0.80514 0.16058 0.04549 0.15054 0.50455 0.19790 0.51431 0.21005 0.48452 0.15114 0.48015 0.15264 0.51147 0.21423 0.51248 0.21962 0.51530 0.25045 0.51532 0.25115 0.51530 0.25044 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 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.200903 -0.227306 -0.240672 -0.339261 -0.367269 -0.027610 -0.362435 -0.162149 0.088637 0.185989 0.344249 0.191676 -0.367510 -0.357625 -0.248512 -0.227616 -0.230661 0.297549 0.275644 0.364335 0.367211 0.274299 0.267904 0.234250 0.233528 0.234259 0.00000 -3.57643852e-01 -2.44946414e-01 -7.62029647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9090 -0.6226 -1.9369 2.2283 -90.2675 -105.9536 -98.7168 4.9580 -13.8704 0.3495 8.0451 -7.6409 -0.4042 4.9580 -13.8704 0.3495 -49.5094 -19.7947 12.1952 9.5457 3.5820 -12.2742 -5.9177 2.5065 34.5336 -13.7009 -3503.4335 -1165.5619 -559.8576 54.3599 -256.6256 -89.8029 13.7761 -50.9922 15.1980 -678.4462 -766.8019 -272.4598 35.0961 31.5119 -33.7996 0 -813.4754982 4.471E-9 3.712E-5 5.9813295,-5.6808413,-0.3004882,3.686137,-10.3123011,0.2598733 C01 [X(C11H9N3O3)] -0.3576439 -0.2449464 -0.7620296 @ 0.000030042 -0.000084205 0.000015939 0.000023947 0.000018576 0.000025557 -0.000007884 -0.000008250 -0.000048941 -0.000053906 -0.000034135 -0.000026491 -0.000021117 0.000073443 -0.000024849 -0.000038624 0.000073013 -0.000012821 -0.000029280 0.000021225 -0.000033475 0.000000080 0.000135805 -0.000053595 0.000021610 -0.000075282 0.000022105 -0.000017311 -0.000142078 -0.000028221 0.000032631 0.000026943 -0.000009466 0.000076506 -0.000003894 0.000105092 0.000020614 -0.000001928 -0.000005590 -0.000004177 0.000031538 0.000009290 -0.000014395 -0.000013891 0.000006446 0.000001205 0.000020000 0.000019760 -0.000022330 -0.000011090 0.000009051 0.000009494 -0.000003548 0.000009626 -0.000011485 -0.000032957 -0.000005787 0.000011227 0.000000043 -0.000008282 0.000010382 -0.000000990 0.000000010 -0.000015867 0.000002095 -0.000003394 0.000006733 0.000005568 -0.000002260 -0.000002990 -0.000009125 0.000012474 0.000000947 0.000013620 0.000012141 -0.000006051 -0.000000493 0.000015682 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291167 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-809.inp" -scrdir="/scratch/" chk=000291167-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 000291167 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000277 0.000070 0.009552 0.003837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.1145644505 188 444 188 60 60 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 26 26 26 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836375 0.000000 4.567222 4.649249 0.000000 2.412987 4.081124 2.336873 0.000000 4.030117 2.318829 2.336806 2.363811 0.000000 1.455144 4.586106 5.020027 3.242390 4.118918 0.000000 2.416889 2.455534 4.190321 2.509015 2.478174 2.402006 0.000000 1.519424 3.737602 3.699724 1.454597 2.874371 2.409366 1.545407 0.000000 2.274564 3.368512 4.818673 3.265461 3.354181 1.325482 1.556142 2.399236 0.000000 3.738382 1.259374 3.644477 2.843711 1.394216 3.648664 1.534350 2.600986 2.603474 0.000000 3.678865 3.586412 5.746281 4.581430 4.084643 2.428781 2.713436 3.842505 1.475362 3.254623 0.000000 3.571616 3.646110 1.257536 1.386752 1.422685 4.008130 2.940169 2.550260 3.695402 2.521318 4.718217 0.000000 4.778018 3.105041 6.384511 5.381559 4.364542 3.702716 3.179405 4.610847 2.530748 3.306252 1.422597 5.335690 0.000000 4.301846 4.908570 6.435181 5.427656 5.115051 2.865517 3.967748 4.829758 2.502141 4.521538 1.426119 5.562895 2.456263 0.000000 6.066744 4.191472 7.525261 6.715761 5.542751 4.860976 4.587580 6.002791 3.817105 4.580209 2.455227 6.566096 1.411671 2.824073 0.000000 5.698194 5.652538 7.565571 6.749738 6.146835 4.258738 5.161091 6.169128 3.796935 5.516739 2.458142 6.748753 2.830604 1.406696 2.446018 0.000000 6.458527 5.361063 8.059106 7.313255 6.335546 5.090883 5.418578 6.671358 4.316364 5.546869 2.841816 7.191960 2.452526 2.448195 1.412773 1.416751 0.000000 2.979251 2.585064 5.153250 3.383732 3.322424 3.004289 1.104720 2.191793 2.175116 2.128495 3.090890 3.897366 3.233774 4.431333 4.610572 5.511751 5.591084 0.000000 2.081223 4.250261 4.361786 2.121847 3.626775 3.212260 2.238735 1.101695 3.268507 3.265008 4.692221 3.285984 5.332447 5.736943 6.739101 7.059282 7.496109 2.406486 0.000000 2.650522 5.100477 2.527259 1.022208 3.277068 3.691576 3.431452 2.125014 4.017566 3.865161 5.365890 2.041311 6.285354 6.062815 7.604354 7.419121 8.105227 4.251778 2.534141 0.000000 5.040314 2.537790 2.517047 3.267935 1.025036 5.047448 3.410957 3.893801 4.210527 2.077412 4.711504 2.076508 4.805357 5.684499 5.827734 6.566982 6.634825 4.166538 4.599188 4.089821 0.000000 4.852797 2.304705 6.225343 5.191980 4.016861 4.050975 2.844938 4.380311 2.771028 2.778701 2.191058 5.122110 1.093887 3.453854 2.169526 3.924383 3.437883 2.671229 4.960823 6.159515 4.432120 0.000000 3.950833 5.550821 6.298589 5.249710 5.345417 2.542534 4.228363 4.751147 2.695834 4.941910 2.178001 5.513229 3.443376 1.094395 3.918418 2.178369 3.443988 4.815991 5.676015 5.722448 5.987443 4.354606 0.000000 6.940387 4.392785 8.171496 7.444343 6.061455 5.821063 5.231244 6.724513 4.697626 5.044122 3.443951 7.216662 2.170161 3.919277 1.095209 3.440485 2.178689 5.113748 7.383616 8.381213 6.232988 2.486559 5.013608 0.000000 6.362910 6.698257 8.237674 7.499918 7.021221 4.913329 6.109015 6.988563 4.669931 6.500728 3.448641 7.510778 3.925934 2.169222 3.439741 1.095338 2.182012 6.510386 7.899332 8.081990 7.425333 5.019700 2.507083 4.347784 0.000000 7.542737 6.257966 9.030556 8.385416 7.312848 6.160515 6.492395 7.764268 5.411822 6.545772 3.937330 8.208542 3.444489 3.440332 2.180048 2.183418 1.095516 6.628795 8.583672 9.177488 7.531596 4.339790 4.349974 2.512666 2.515815 0.000000 C11H9N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,7,9,10,8,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.2,15.1,16.1/rA:26OO1O1NNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s9;s3s4s5;s11;s11;s13;s14;s15s16;s7;s8;s4;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8651884 0.3223686 0.2823230 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= 7260 NPrTT= 38059 LenC2= 6629 LenP2D= 22558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.53D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.157311045104 -812.682691278061 0.474619767043 -813.206439659428 -0.523748381367 -813.470800486403 -0.264360826975 -813.470010908883 0.000789577520 -813.469982720695 0.000028188187 -813.475245098414 -0.005262377718 -813.475432770635 -0.000187672222 -813.475438759409 -0.000005988774 -813.475500635391 -0.000061875982 -813.475499591883 0.000001043508 -813.475501146167 -0.000001554284 -813.475501161231 -0.000000015064 -813.475501199448 -0.000000038217 -813.475501202695 -0.000000003247 -813.475501202847 -0.000000000152 -813.475501202901 -0.000000000053 -813.475501202921 -0.000000000020 -813.475501203 18 8.097962698428e+02 -4.217376154124e+03 1.434989818628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207682. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 4.36D+02 1.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.42D+02 2.46D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 6.76D-01 7.25D-02. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 6.92D-04 3.17D-03. 71 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 1.71D-07 2.91D-05. 15 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 1.32D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 1.92D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.233 22.559 135.911 -3.701 10.396 106.405 359.082 89.958 321.207 2.593 40.547 215.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.400S 2018-04-11T14:41:40.000+02:00 -18.83027 -18.78241 -18.76670 -14.07340 -14.07335 -14.06190 -10.06652 -10.05304 -10.03453 -9.98004 -9.97658 -9.94154 -9.92103 -9.91966 -9.91937 -9.91898 -9.91864 -1.02507 -1.00535 -0.98786 -0.90157 -0.86909 -0.82544 -0.78398 -0.75980 -0.69742 -0.68854 -0.65093 -0.63005 -0.59281 -0.57271 -0.55508 -0.53804 -0.52359 -0.50986 -0.48691 -0.45817 -0.45117 -0.43374 -0.42303 -0.42003 -0.41033 -0.40145 -0.39061 -0.38558 -0.38008 -0.36905 -0.35877 -0.34338 -0.33694 -0.31938 -0.31428 -0.28541 -0.27029 -0.26781 -0.25844 -0.25030 -0.24058 -0.23879 -0.21760 -0.10088 -0.08779 -0.04968 -0.02400 -0.01987 0.00876 0.03059 0.04415 0.06595 0.07212 0.08905 0.09169 0.10168 0.10760 0.11454 0.12361 0.13110 0.13403 0.15580 0.16941 0.17318 0.18333 0.18702 0.19514 0.20864 0.21785 0.22636 0.23235 0.25067 0.25384 0.25493 0.26300 0.27277 0.28131 0.29198 0.30159 0.31253 0.31753 0.32837 0.33211 0.33898 0.35602 0.36302 0.36434 0.36891 0.38009 0.38521 0.39428 0.40140 0.40964 0.41526 0.42378 0.43760 0.44324 0.45178 0.46208 0.46936 0.48152 0.48713 0.51125 0.52086 0.53216 0.56386 0.56961 0.57666 0.58537 0.60706 0.61542 0.62001 0.63460 0.65559 0.67617 0.69040 0.69785 0.70662 0.73207 0.75695 0.77415 0.79987 0.80677 0.81912 0.83553 0.84619 0.85754 0.86509 0.89836 0.90376 0.93164 0.94075 0.94966 0.96173 0.96743 0.98624 1.00341 1.04633 1.05824 1.09366 1.10750 1.12758 1.15955 1.18939 1.27226 1.28751 1.34163 1.36981 1.40042 1.46610 1.48394 1.62339 1.69909 1.71281 22.26402 22.33911 22.43874 22.48530 22.51039 22.54405 22.59153 22.61857 22.67260 22.68743 22.76459 31.42021 31.44449 31.47341 41.47114 41.51269 41.52852 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 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.200911 -0.227298 -0.240670 -0.339152 -0.367171 -0.027613 -0.362494 -0.162163 0.088757 0.185852 0.344187 0.191596 -0.367409 -0.357702 -0.248514 -0.227617 -0.230680 0.297593 0.275644 0.364320 0.367211 0.274285 0.267915 0.234257 0.233518 0.234257 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 O O O N N N C C C C C C C C C C C -0.200911 -0.227298 -0.240670 0.025168 0.000041 -0.027613 -0.064901 0.113481 0.088757 0.185852 0.344187 0.191596 -0.093124 -0.089787 -0.014256 0.005901 0.003577 0.00000 -3.73882178e-01 -1.70421867e-01 -7.74409583e-01 1.99232751e+02 2.25585826e+01 1.35911098e+02 -3.70121697e+00 1.03957091e+01 1.06405306e+02 -11.0729 -4.7714 -0.0005 0.0004 0.0008 7.7609 25.3788 45.9665 78.7839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9776 45.9381 78.7364 95.9371 141.7875 155.1195 192.0848 260.5454 297.3498 353.2854 368.8298 402.8303 415.9559 444.7544 458.1837 498.0570 525.5614 573.6851 602.9544 615.3589 622.5389 657.6400 679.7355 697.9296 713.1982 744.6977 765.5895 776.7975 807.5915 854.6808 859.2945 879.4426 903.5768 937.0949 963.2895 978.8314 983.8748 990.1339 1002.7889 1006.6258 1039.8895 1091.2462 1141.8072 1176.6677 1201.2352 1209.2401 1229.3402 1269.5233 1283.7587 1307.5550 1331.0987 1340.4862 1371.1958 1379.6599 1394.3632 1431.7680 1435.0219 1482.4547 1513.2845 1584.7897 1612.5369 1635.6930 1681.9597 3036.4515 3069.4872 3131.9004 3143.2187 3156.2191 3165.6696 3173.5069 3526.4587 3557.2621 8.3054 4.3134 5.9001 6.4490 5.5156 10.1048 6.0133 7.1587 8.1377 10.2850 6.2058 2.8680 5.4361 8.2146 6.4702 4.8878 4.7924 4.3515 1.8518 6.1066 3.5845 3.3032 3.2399 1.8685 7.0958 3.9973 2.1096 2.4903 6.4740 1.5141 3.6809 5.3235 5.4490 1.4325 3.1769 2.7188 1.6737 3.4193 1.3598 4.5554 2.0174 1.6292 1.8268 1.0559 1.1500 1.4411 2.3097 1.4865 1.6282 3.9331 1.3900 2.4000 1.9561 6.0137 2.8341 1.7222 2.2543 2.5562 6.0172 5.9213 5.8011 7.9899 5.2463 1.0841 1.0890 1.0854 1.0890 1.0934 1.0960 1.1010 1.0770 1.0769 0.0031 0.0054 0.0216 0.0350 0.0653 0.1433 0.1307 0.2863 0.4239 0.7563 0.4974 0.2742 0.5542 0.9574 0.8003 0.7144 0.7799 0.8438 0.3967 1.3624 0.8185 0.8417 0.8820 0.5363 2.1265 1.3061 0.7285 0.8854 2.4878 0.6516 1.6013 2.4259 2.6212 0.7411 1.7369 1.5348 0.9546 1.9751 0.8056 2.7196 1.2853 1.1430 1.4032 0.8614 0.9777 1.2416 2.0566 1.4115 1.5810 3.9619 1.4511 2.5409 2.1669 6.7443 3.2465 2.0801 2.7351 3.3099 8.1187 8.7621 8.8875 12.5949 8.7446 5.8893 6.0450 6.2726 6.3394 6.4176 6.4713 6.5333 7.8914 8.0293 1.1021 0.4868 0.5972 0.8135 2.0064 6.4041 3.1537 2.8724 0.9369 23.1199 6.4785 0.2391 12.7823 8.5057 12.5878 37.7794 13.1376 1.4135 87.6643 1.6750 46.5769 36.1135 2.6050 53.7924 46.0818 26.8510 162.7915 87.7202 11.3925 14.0222 19.8368 3.9167 2.3852 7.8771 0.3736 1.8178 1.0391 0.4739 0.7814 18.4965 4.2975 6.0327 40.2844 0.0210 17.1112 43.5146 59.5128 8.9633 36.6844 81.9308 3.9598 160.6490 3.5089 0.9855 131.3585 19.7840 24.2111 10.4986 2.4020 3.0195 0.9558 219.8311 595.8530 1.2474 21.2456 0.0217 13.1544 13.2154 6.9908 21.2182 68.0006 70.1655 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.18 -0.07 0.00 0.25 0.32 0.00 -0.21 0.14 -0.04 -0.17 0.08 0.04 0.07 -0.02 -0.04 0.16 -0.03 -0.02 0.08 -0.04 0.00 0.00 -0.03 -0.03 0.09 -0.01 0.01 0.14 -0.06 -0.01 0.01 0.19 0.00 -0.11 -0.05 0.01 -0.04 -0.11 -0.01 -0.03 -0.08 0.04 -0.14 -0.14 0.02 -0.13 -0.13 0.04 -0.19 -0.07 -0.07 0.10 -0.17 0.08 -0.07 0.23 -0.07 -0.29 0.09 0.06 0.11 -0.01 0.00 0.01 -0.12 -0.02 0.01 -0.07 0.05 -0.18 -0.17 0.03 -0.17 -0.15 0.07 -0.27 0.02 -0.01 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