Gaussian 09 GINC-KIMIK2025 CBGUSER 000231454 EM64L-G09RevD.01 3-Jan-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 234.1466999999999 0 1 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26328.inp" -scrdir="/scratch/" chk=000231454.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 000231454 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 16 16 16 14 14 14 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 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 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 0 0 0 2 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 17 17 10 11 15 10 15 26 11 15 27 18 30 31 8 9 10 11 12 19 20 13 14 21 22 23 16 24 17 25 18 28 18 29 1.2072 1.2068 1.2118 1.4275 1.4194 1.0336 1.4281 1.4185 1.0338 1.4061 1.0081 1.0081 1.5503 1.5197 1.5365 1.5365 1.5236 1.1118 1.1119 1.409 1.4022 1.097 1.0971 1.099 1.3881 1.0916 1.3925 1.0912 1.4156 1.0872 1.4121 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 11 11 15 18 18 30 8 8 8 9 9 10 7 7 7 12 12 19 7 7 13 1 1 4 2 2 5 8 8 8 21 21 22 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 6 6 16 4 4 4 5 5 5 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 26 26 15 27 27 30 31 31 9 10 11 10 11 11 12 19 20 19 20 20 13 14 14 4 7 7 5 7 7 21 22 23 22 23 23 16 24 24 17 25 25 4 5 5 18 28 28 18 29 29 16 17 17 126.2474 117.431 116.3028 126.2533 117.3984 116.3281 117.6633 117.6828 113.3626 114.6873 106.6846 106.8086 106.4601 106.3063 116.2096 112.807 108.7639 108.7957 109.7195 109.6673 106.9078 118.7893 122.3068 118.9037 117.5494 125.0696 117.377 117.5598 125.0871 117.3499 112.4697 112.4557 110.4931 108.0062 106.5352 106.5316 121.1186 120.0858 118.7955 120.9266 120.6793 118.3941 122.0598 122.1867 115.7527 119.6045 120.0751 120.3154 119.8309 119.8149 120.3487 120.0493 120.2334 119.6129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 30 30 31 31 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 13 13 28 28 14 14 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 18 18 18 18 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 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 16 17 16 17 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 18 28 18 28 18 29 18 29 6 17 6 17 6 16 6 16 -176.1267 4.5697 2.2325 -177.0711 -179.4375 0.8719 2.187 -177.5036 175.4924 -5.1272 -2.8096 176.5709 179.7387 -0.571 -1.9433 177.7469 162.651 -21.0781 21.3347 -162.3945 179.8874 57.9201 -58.1891 62.2851 -59.6822 -175.7914 -62.6177 175.415 59.3058 -178.0034 2.143 -60.2737 119.8727 64.2165 -115.6371 52.0166 -128.7378 -70.8858 108.3598 170.9652 -9.7892 -51.7511 128.9201 71.1345 -108.1943 -170.6321 10.0391 -61.2544 60.9475 179.8397 60.1728 -177.6254 -58.7332 177.3149 -60.4832 58.409 179.6504 -0.2695 -0.4909 179.5892 -179.6295 0.3341 0.517 -179.5194 0.3951 179.5775 -179.6839 -0.5015 -0.4501 -179.5962 179.5854 0.4394 175.9767 -0.3174 -3.2037 -179.4978 -175.9425 0.3446 3.1989 179.4861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8288 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.13D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00405 0.00456 0.00507 0.00759 0.00991 0.01214 0.01385 0.01387 0.01394 0.01424 0.01611 0.01836 0.01938 0.02031 0.02053 0.02085 0.02095 0.02129 0.02142 0.03218 0.03524 0.03774 0.04788 0.05277 0.05425 0.05682 0.05706 0.08426 0.09126 0.12294 0.14679 0.15616 0.15897 0.15976 0.15991 0.16000 0.16000 0.16002 0.16003 0.16010 0.16075 0.16106 0.17974 0.21900 0.22007 0.22707 0.22990 0.23013 0.24237 0.24991 0.24995 0.24998 0.26158 0.27543 0.27786 0.28555 0.28979 0.30104 0.31545 0.32396 0.32440 0.33805 0.34073 0.34093 0.34679 0.35007 0.35149 0.35305 0.38873 0.40307 0.40584 0.41085 0.41313 0.42221 0.42396 0.42567 0.43929 0.44219 0.44936 0.45805 0.46287 0.46894 0.48673 0.86240 0.99607 1.01398 RFO step: Lambda=-3.76802258D-07. 1 2 3 0.00167550 0.00000193 0.00000000 0.00000221 0.00000145 0.00000145 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 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 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 2.37296 2.37299 2.37468 2.66732 2.65637 1.93792 2.66736 2.65591 1.93786 2.63307 1.91938 1.91938 2.94359 2.94715 2.92057 2.92096 2.91537 2.08644 2.08638 2.68484 2.67612 2.08845 2.08867 2.08697 2.65439 2.07213 2.65880 2.06541 2.69327 2.07243 2.69180 2.07268 2.22609 2.03874 2.01688 2.22559 2.03889 2.01711 2.11025 2.10997 2.06296 1.97443 1.89173 1.89135 1.85734 1.85538 1.99578 1.98467 1.87888 1.87858 1.91128 1.91000 1.89846 2.09706 2.13145 2.05468 2.09189 2.15048 2.04051 2.09197 2.15022 2.04053 1.94928 1.94925 1.91795 1.89936 1.87246 1.87234 2.12251 2.10313 2.05754 2.11696 2.10260 2.06362 2.14254 2.14300 1.99750 2.10277 2.09014 2.09028 2.10866 2.08685 2.08768 2.11022 2.11218 2.06079 -3.01408 0.15347 0.06629 -3.04935 3.12388 -0.00019 0.04285 -3.08122 3.01253 -0.16050 -0.06531 3.04484 -3.12004 0.00402 -0.04152 3.08255 -3.14051 0.00141 -0.00141 3.14051 3.13683 1.01620 -1.02757 1.08144 -1.03918 -3.08296 -1.09365 3.06891 1.02514 -3.12509 0.01941 -1.04972 2.09479 1.08445 -2.05423 0.76901 -2.39948 -1.35973 1.75496 2.88071 -0.28778 -0.77134 2.40284 1.35607 -1.75294 -2.88325 0.29093 -1.06933 1.06222 3.13795 1.03315 -3.11849 -1.04275 3.11267 -1.03896 1.03677 -3.13973 0.00276 -0.00092 3.14157 3.13959 -0.00213 0.00084 -3.14087 0.00041 -3.14085 3.14113 -0.00013 -0.00026 3.14120 3.14145 -0.00027 -3.14108 0.00020 0.00018 3.14146 3.14101 -0.00027 -0.00046 3.14145 0.00003 0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00015 0.00016 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00008 0.00002 0.00001 -0.00005 0.00005 -0.00002 0.00003 -0.00004 0.00010 0.00003 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00020 0.00011 -0.00020 -0.00006 0.00000 -0.00018 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00022 -0.00021 -0.00017 0.00000 -0.00002 -0.00002 -0.00007 0.00008 -0.00006 -0.00003 -0.00001 -0.00006 0.00000 -0.00006 -0.00011 -0.00002 -0.00003 -0.00006 -0.00002 -0.00022 0.00019 0.00001 -0.00022 0.00019 0.00002 0.00002 0.00003 -0.00008 0.00064 0.00000 -0.00004 -0.00010 -0.00018 -0.00029 -0.00002 -0.00004 -0.00010 -0.00006 -0.00009 0.00032 -0.00021 0.00035 -0.00014 -0.00011 -0.00004 0.00011 -0.00007 -0.00005 0.00014 -0.00007 -0.00003 -0.00002 0.00011 0.00003 -0.00002 0.00008 0.00001 -0.00010 0.00006 0.00015 -0.00021 -0.00008 -0.00005 0.00013 0.00004 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00008 -0.00034 0.00102 -0.00057 0.00079 0.00006 -0.00013 0.00028 0.00008 -0.00144 -0.00031 -0.00122 -0.00009 -0.00044 -0.00025 -0.00066 -0.00046 0.00013 -0.00023 0.00033 -0.00004 0.00077 0.00088 0.00058 0.00052 0.00063 0.00032 0.00090 0.00101 0.00071 0.00043 0.00061 0.00072 0.00090 0.00023 0.00041 0.00025 -0.00117 -0.00045 -0.00186 0.00000 -0.00141 0.00205 0.00088 0.00268 0.00151 0.00227 0.00110 -0.00021 -0.00014 -0.00019 -0.00031 -0.00024 -0.00029 0.00000 0.00007 0.00002 -0.00001 0.00010 -0.00018 -0.00007 -0.00001 -0.00006 0.00017 0.00011 0.00006 0.00003 -0.00004 -0.00007 -0.00004 -0.00002 0.00001 0.00003 -0.00028 0.00007 -0.00026 0.00010 0.00027 -0.00008 0.00025 -0.00010 -0.00017 -0.00016 -0.00001 0.00012 0.00000 0.00002 0.00011 0.00005 0.00003 -0.00008 -0.00004 -0.00004 0.00023 -0.00037 0.00029 0.00027 -0.00001 0.00001 0.00003 0.00012 -0.00014 0.00007 0.00008 0.00000 0.00007 0.00001 0.00007 0.00015 0.00005 0.00004 0.00010 0.00003 0.00023 -0.00027 0.00005 0.00029 -0.00028 0.00003 -0.00008 -0.00012 0.00020 -0.00090 0.00016 0.00004 0.00007 0.00031 0.00028 0.00003 0.00014 -0.00007 0.00012 0.00008 -0.00032 0.00007 -0.00031 0.00024 0.00012 0.00002 -0.00020 0.00014 0.00003 -0.00008 0.00006 0.00000 0.00005 -0.00017 0.00000 0.00007 -0.00012 -0.00008 0.00019 -0.00013 -0.00019 0.00032 0.00008 0.00003 -0.00013 -0.00008 0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00007 0.00010 -0.00204 0.00039 -0.00199 0.00043 -0.00123 -0.00027 -0.00127 -0.00030 -0.00059 0.00242 -0.00140 0.00162 -0.00030 -0.00127 0.00049 -0.00048 -0.00137 -0.00098 0.00082 0.00121 0.00175 0.00148 0.00181 0.00209 0.00182 0.00216 0.00162 0.00135 0.00169 -0.00033 -0.00079 -0.00060 -0.00106 -0.00008 -0.00053 0.00290 0.00038 0.00383 0.00132 0.00325 0.00074 0.00157 -0.00156 0.00070 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-0.00002 0.00001 -0.00003 0.00002 -0.00238 0.00140 -0.00256 0.00123 -0.00117 -0.00040 -0.00099 -0.00022 -0.00203 0.00211 -0.00262 0.00153 -0.00075 -0.00152 -0.00017 -0.00094 -0.00124 -0.00122 0.00115 0.00117 0.00252 0.00236 0.00239 0.00260 0.00245 0.00248 0.00253 0.00237 0.00240 0.00009 -0.00018 0.00012 -0.00016 0.00015 -0.00012 0.00314 -0.00078 0.00338 -0.00054 0.00325 -0.00067 0.00362 -0.00068 0.00338 -0.00092 0.00343 -0.00087 -0.00018 -0.00029 -0.00023 0.00000 -0.00011 -0.00005 0.00004 -0.00007 -0.00001 -0.00018 -0.00019 0.00009 0.00007 0.00018 0.00023 -0.00009 -0.00003 -0.00002 -0.00010 0.00000 -0.00008 0.00003 0.00013 -0.00002 0.00007 -0.00002 -0.00004 0.00006 0.00003 0.00001 0.00003 -0.00008 -0.00006 2.37300 2.37303 2.37477 2.66724 2.65632 1.93794 2.66728 2.65589 1.93789 2.63298 1.91932 1.91932 2.94378 2.94701 2.92065 2.92107 2.91536 2.08642 2.08639 2.68488 2.67606 2.08846 2.08872 2.08695 2.65440 2.07214 2.65882 2.06544 2.69331 2.07244 2.69184 2.07269 2.22610 2.03866 2.01695 2.22566 2.03880 2.01716 2.11020 2.10990 2.06309 1.97417 1.89188 1.89136 1.85732 1.85551 1.99576 1.98468 1.87899 1.87841 1.91134 1.90999 1.89846 2.09692 2.13149 2.05477 2.09190 2.15046 2.04042 2.09204 2.15021 2.04059 1.94926 1.94922 1.91798 1.89930 1.87249 1.87239 2.12248 2.10307 2.05764 2.11690 2.10256 2.06373 2.14255 2.14298 1.99750 2.10274 2.09017 2.09028 2.10868 2.08685 2.08766 2.11023 2.11215 2.06081 -3.01646 0.15487 0.06374 -3.04812 3.12271 -0.00059 0.04186 -3.08144 3.01050 -0.15839 -0.06793 3.04637 -3.12079 0.00251 -0.04169 3.08161 3.14144 0.00019 -0.00026 -3.14150 3.13935 1.01857 -1.02518 1.08404 -1.03673 -3.08048 -1.09112 3.07128 1.02753 -3.12500 0.01923 -1.04960 2.09463 1.08460 -2.05435 0.77215 -2.40027 -1.35635 1.75442 2.88396 -0.28846 -0.76772 2.40216 1.35945 -1.75386 -2.87982 0.29006 -1.06952 1.06193 3.13772 1.03315 -3.11859 -1.04280 3.11271 -1.03903 1.03676 -3.13990 0.00257 -0.00083 -3.14155 3.13977 -0.00189 0.00075 -3.14091 0.00039 -3.14095 3.14113 -0.00021 -0.00022 3.14133 3.14143 -0.00020 -3.14110 0.00016 0.00024 3.14149 3.14102 -0.00024 -0.00053 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000027 0.007037 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048423e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 17 17 10 11 15 10 15 26 11 15 27 18 30 31 8 9 10 11 12 19 20 13 14 21 22 23 16 24 17 25 18 28 18 29 1.2557 1.2557 1.2566 1.4115 1.4057 1.0255 1.4115 1.4054 1.0255 1.3934 1.0157 1.0157 1.5577 1.5596 1.5455 1.5457 1.5427 1.1041 1.1041 1.4208 1.4161 1.1052 1.1053 1.1044 1.4046 1.0965 1.407 1.093 1.4252 1.0967 1.4244 1.0968 -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 = 0.0001|-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 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 10 10 15 11 11 15 18 18 30 8 8 8 9 9 10 7 7 7 12 12 19 7 7 13 1 1 4 2 2 5 8 8 8 21 21 22 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 6 6 16 4 4 4 5 5 5 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 26 26 15 27 27 30 31 31 9 10 11 10 11 11 12 19 20 19 20 20 13 14 14 4 7 7 5 7 7 21 22 23 22 23 23 16 24 24 17 25 25 4 5 5 18 28 28 18 29 29 16 17 17 127.5456 116.8113 115.5589 127.5168 116.8198 115.572 120.9084 120.8923 118.1991 113.1268 108.3881 108.3665 106.4177 106.3055 114.3498 113.7134 107.652 107.6349 109.5084 109.4348 108.7736 120.1525 122.123 117.7243 119.8565 123.2133 116.9124 119.8612 123.1988 116.9138 111.6855 111.6839 109.8906 108.8255 107.284 107.2773 121.6111 120.5006 117.8883 121.2931 120.4699 118.237 122.7587 122.7851 114.4482 120.4799 119.7561 119.764 120.8171 119.5675 119.6154 120.9068 121.0188 118.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 30 30 31 31 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 13 13 28 28 14 14 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 18 18 18 18 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 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 16 17 16 17 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 18 28 18 28 18 29 18 29 6 17 6 17 6 16 6 -172.6939 8.793 3.7983 -174.7148 178.9852 -0.011 2.4554 -176.5408 172.6055 -9.1958 -3.7422 174.4566 -178.7653 0.2306 -2.3787 176.6172 180.0622 0.0808 -0.0808 -180.0621 179.727 58.2243 -58.8757 61.9619 -59.5408 -176.6407 -62.6615 175.8358 58.7359 -179.0547 1.1122 -60.1444 120.0225 62.1344 -117.6988 44.0611 -137.4803 -77.9067 100.5519 165.0528 -16.4886 -44.1944 137.6725 77.6971 -100.4361 -165.1979 16.6689 -61.2684 60.8606 179.7915 59.195 -178.6761 -59.7452 178.3429 -59.5282 59.4027 -179.893 0.1581 -0.0527 -180.0015 179.8852 -0.1218 0.0482 -179.9588 0.0235 -179.9576 179.9736 -0.0075 -0.0148 179.9776 179.992 -0.0156 -179.9707 0.0112 0.0104 179.9924 179.9664 -0.0155 -0.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 234.1466999999999 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817152 0.000000 4.559380 4.560006 0.000000 2.255873 4.082097 2.304111 0.000000 4.082956 2.256171 2.304686 2.403383 0.000000 6.545520 6.494193 8.353615 7.105807 7.076114 0.000000 2.439144 2.438985 4.193938 2.532915 2.533010 5.739244 0.000000 2.920955 2.921823 5.330470 3.623102 3.626352 6.569521 1.550262 0.000000 3.039167 3.038081 5.027486 3.431855 3.428141 4.220255 1.519722 2.584740 0.000000 1.207160 3.744644 3.632197 1.427488 2.882556 6.346802 1.536484 2.476252 2.448181 0.000000 3.745250 1.206772 3.633018 2.882474 1.428051 6.315531 1.536465 2.478231 2.445708 2.608983 0.000000 3.416189 3.421654 5.176722 3.743667 3.751994 8.047980 2.560392 1.523552 3.932102 2.980353 2.986404 0.000000 3.604371 3.659757 4.726378 3.488718 3.511458 3.706630 2.521351 3.883789 1.408982 2.971129 3.005074 5.080083 0.000000 3.831075 3.774060 6.417049 4.727489 4.701909 3.711424 2.560019 2.925587 1.402242 3.553860 3.519177 4.443041 2.421036 0.000000 3.589078 3.588137 1.211758 1.419385 1.418465 7.479126 2.983044 4.147319 3.890828 2.539370 2.539118 4.140722 3.782370 5.261973 0.000000 4.688214 4.739723 5.914611 4.782784 4.801491 2.444300 3.810650 5.020145 2.435896 4.254182 4.282267 6.335886 1.388092 2.804417 5.074971 0.000000 4.867521 4.831167 7.350423 5.759240 5.739922 2.443489 3.838114 4.316573 2.431563 4.685138 4.662712 5.835287 2.799223 1.392525 6.267980 2.444099 0.000000 5.238868 5.245848 7.143783 5.790771 5.788264 1.406092 4.334947 5.201919 2.815730 4.977831 4.979284 6.663504 2.423287 2.426820 6.198193 1.415637 1.412096 0.000000 2.654623 3.955489 6.022755 4.033900 4.536757 6.454575 2.179080 1.111842 2.817073 2.688520 3.448394 2.168071 4.141713 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85920 0.97389 0.83193 1.13743 1.16736 1.10829 0.37094 0.37369 0.20332 1.13244 0.85920 0.97394 0.83219 1.13782 1.16019 1.11501 0.37138 0.36489 0.21133 1.13245 0.85924 0.97411 0.82596 1.05077 1.05149 1.31069 0.29321 0.26726 0.42623 1.15923 0.83100 0.83071 0.74060 1.07820 1.05559 0.97311 0.31861 0.25213 0.17266 1.15922 0.83100 0.83079 0.73991 1.07890 1.05346 0.97475 0.32058 0.24237 0.17927 1.15913 0.83125 0.82292 0.77379 0.94996 0.97961 1.20614 0.18687 0.17638 0.56180 1.17425 0.81373 0.72345 0.60295 0.89244 0.90302 0.84050 0.03023 0.07423 -0.01053 1.17426 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0.16699 0.47707 0.16684 0.51877 0.25148 0.51891 0.25162 0.50409 0.20282 0.50414 0.20280 -3.4330 -0.0294 -0.8948 3.5478 -86.6535 -99.8314 -118.0410 -9.6477 4.7303 -0.9535 14.8552 1.6773 -16.5324 -9.6477 4.7303 -0.9535 -152.0745 -5.8605 -1.6237 -42.2993 -7.6960 -29.2807 27.7511 30.8781 -5.0864 5.8227 -2949.2688 -1282.8058 -826.2996 -154.4366 160.0446 -65.0876 -10.3231 22.8084 -3.1866 -813.8363 -731.5340 -342.3961 -39.9795 7.4523 76.5945 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 0 234.1466999999999 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854333 0.000000 4.643946 4.643945 0.000000 2.309512 4.099414 2.338100 0.000000 4.100023 2.309595 2.338174 2.363592 0.000000 6.701919 6.691122 8.242084 7.052409 7.045470 0.000000 2.468089 2.468120 4.240628 2.521038 2.521248 5.825038 0.000000 2.912178 2.912517 5.486126 3.697448 3.698480 6.611620 1.557680 0.000000 3.135928 3.131984 4.987503 3.376863 3.374105 4.265673 1.559567 2.601330 0.000000 1.255716 3.766585 3.662224 1.411486 2.852024 6.427085 1.545499 2.516698 2.486625 0.000000 3.766434 1.255731 3.662030 2.851323 1.411504 6.422397 1.545703 2.516521 2.484966 2.597629 0.000000 3.386769 3.400301 5.488635 3.930202 3.937689 8.124001 2.596019 1.542748 3.986427 3.050275 3.057284 0.000000 3.764412 3.786592 4.620925 3.424119 3.434205 3.732410 2.583943 3.924777 1.420754 3.039406 3.055367 5.173870 0.000000 3.915761 3.881210 6.399772 4.693238 4.678393 3.737635 2.605085 2.933779 1.416142 3.602027 3.582867 4.474086 2.428174 0.000000 3.634127 3.633708 1.256624 1.405693 1.405448 7.393348 2.985377 4.249005 3.824763 2.527147 2.526632 4.382562 3.676054 5.221889 0.000000 4.877660 4.890899 5.790318 4.730790 4.735408 2.452085 3.888661 5.066509 2.466499 4.343112 4.352413 6.431801 1.404645 2.816398 4.971442 0.000000 4.995567 4.964315 7.297586 5.722205 5.707649 2.452763 3.901794 4.338721 2.460671 4.755747 4.739312 5.880141 2.808455 1.406978 6.209188 2.443588 0.000000 5.427395 5.417174 7.060969 5.762811 5.756335 1.393358 4.431697 5.257927 2.872316 5.082526 5.077985 6.755192 2.456659 2.462129 6.130022 1.425219 1.424441 0.000000 2.625843 3.946092 6.135542 4.077742 4.567107 6.454904 2.165274 1.104095 2.801764 2.712541 3.464061 2.176406 4.147534 2.811065 4.904556 5.142627 4.132914 5.159726 0.000000 3.949189 2.616212 6.129151 4.563616 4.070789 6.461591 2.165027 1.104063 2.806703 3.464361 2.705097 2.175434 4.159944 2.805421 4.898681 5.154553 4.131324 5.166039 1.795159 0.000000 2.857554 4.127445 5.162648 3.492986 4.066340 8.502100 2.885182 2.204876 4.330553 2.736418 3.496758 1.105162 5.383356 4.970715 4.148616 6.685627 6.356287 7.127442 2.534685 3.106683 0.000000 4.106169 2.877356 5.149464 4.045684 3.493493 8.505257 2.882046 2.204945 4.331331 3.480568 2.741355 1.105279 5.389561 4.966548 4.136202 6.691800 6.354190 7.129990 3.107537 2.535690 1.797597 0.000000 4.164417 4.170630 6.573803 4.995953 5.000270 8.731036 3.542759 2.181524 4.779355 4.037542 4.039991 1.104376 6.066414 5.001813 5.483894 7.245719 6.375465 7.402338 2.510718 2.507360 1.779404 1.779422 0.000000 3.797296 3.844374 3.646033 2.818090 2.846966 4.598464 2.790037 4.311813 2.191416 2.908362 2.942399 5.322472 1.096522 3.432463 2.854862 2.148549 3.904651 3.435226 4.665585 4.681735 5.397665 5.407437 6.321467 0.000000 4.063282 4.010001 6.961281 5.140378 5.119607 4.602242 2.825161 2.531216 2.183980 3.894151 3.865073 4.029242 3.429642 1.092967 5.729218 3.909066 2.151574 3.438362 2.256751 2.236033 4.635750 4.625937 4.341159 4.354573 0.000000 2.506084 5.120217 2.531876 1.025505 3.280219 7.590874 3.445603 4.512251 4.191987 2.085603 3.875153 4.636150 4.114896 5.454173 2.066763 5.305022 6.406039 6.366672 4.737214 5.455246 4.002061 4.827238 5.648091 3.455307 5.910278 0.000000 5.120980 2.506299 2.532282 3.280349 1.025472 7.578615 3.445690 4.513790 4.187508 3.875937 2.085685 4.647663 4.128599 5.431337 2.066662 5.311161 6.382620 6.355507 5.458292 4.729110 4.853253 4.009101 5.655227 3.495330 5.878410 4.107578 0.000000 5.594086 5.619817 5.896923 5.166634 5.177933 2.696348 4.752856 6.044808 3.453983 5.035625 5.052285 7.339792 2.169057 3.913022 5.280516 1.096681 3.442184 2.187647 6.156997 6.171927 7.527004 7.535764 8.209584 2.461894 5.005739 5.628722 5.645645 0.000000 5.778064 5.734689 8.363985 6.721934 6.702651 2.695242 4.773481 4.935157 3.447602 5.662723 5.640106 6.464516 3.905227 2.169231 7.250472 3.441445 1.096815 2.185448 4.607670 4.601248 7.001848 6.997299 6.803959 5.001463 2.465320 7.394944 7.363681 4.355576 0.000000 7.272612 7.250238 9.137965 7.835161 7.823243 1.015692 6.409709 7.003956 4.865518 7.085902 7.074910 8.542371 4.556204 4.070687 8.231703 3.375414 2.672056 2.104040 6.762137 6.765236 8.976089 8.977054 9.044311 5.495375 4.759124 8.389826 8.369454 3.709025 2.482121 0.000000 7.214021 7.213284 8.331225 7.346958 7.344458 1.015691 6.402685 7.342951 4.866408 6.892999 6.893968 8.820016 4.065806 4.561483 7.607179 2.670098 3.375570 2.103877 7.238042 7.247627 9.143764 9.148970 9.498926 4.754521 5.498731 7.821207 7.816012 2.481944 3.707840 1.743050 0.000000 0.6444777 0.3035865 0.2675108 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8259 LenP2D= 27641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.509775017277 -853.179051570814 0.330723446462 -853.845697718963 -0.666646148148 -853.958549585330 -0.112851866368 -853.974650643904 -0.016101058573 -853.978123756645 -0.003473112741 -853.978481159752 -0.000357403107 -853.978509576212 -0.000028416461 -853.978512348214 -0.000002772002 -853.978545375152 -0.000033026938 -853.978544960162 0.000000414991 -853.978545717503 -0.000000757341 -853.978545769897 -0.000000052394 -853.978545798369 -0.000000028472 -853.978545799321 -0.000000000952 -853.978545799444 -0.000000000123 -853.978545799491 -0.000000000047 -853.978545799525 -0.000000000034 -853.978545800 18 8.507721912444e+02 -4.670876879604e+03 1.627659718835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35064014e+00 -1.15551727e-02 -3.52054582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 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 -0.021303205 -0.030114517 -0.063929005 -0.020537761 -0.034545922 0.062344527 0.043685038 0.050975240 0.001464698 -0.003181548 -0.003227259 0.014757782 -0.003483518 -0.002081107 -0.014569296 0.007151561 -0.002413378 -0.006012520 0.008047507 -0.005821951 -0.000127803 -0.012002155 -0.008687228 -0.000090289 -0.001430217 -0.001159252 -0.000073982 0.028620815 0.035780543 0.050061341 0.028447243 0.039168792 -0.048248837 0.006139393 -0.005822872 -0.000145869 0.006289688 0.002037857 -0.000666289 0.003065797 -0.009018495 -0.000701438 -0.036891703 -0.043047070 -0.001351101 -0.005053220 0.000868614 0.000228796 -0.002824797 0.001633795 0.000209575 -0.014083620 0.005819511 0.004820512 0.002089751 0.003291354 0.002454701 0.002308809 0.003464088 -0.002241496 0.001871489 0.002507982 -0.004711089 0.001913640 0.002297510 0.004808065 -0.000430822 -0.003741946 -0.000120466 0.002472802 0.002685881 -0.000258350 0.000825526 -0.001098841 -0.000279422 -0.002764144 -0.002758198 0.006453650 -0.002772437 -0.002460884 -0.006698432 -0.002074642 0.005770542 0.000227218 -0.005296923 -0.003308373 0.000296976 -0.007937327 -0.008960600 0.001144763 -0.000861021 0.011966183 0.000953080 0.063929005 0.017946049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.994422122654 -853.994447125945 -0.000025003291 -853.994446614222 0.000000511723 -853.994447326237 -0.000000712014 -853.994447405111 -0.000000078874 -853.994447419088 -0.000000013977 -853.994447419944 -0.000000000856 -853.994447420024 -0.000000000080 -853.994447420007 0.000000000018 -853.994447420 9 8.499982655328e+02 -4.645633535532e+03 1.615512445382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774542 -18.769688 -18.769678 -14.070348 -14.070296 -14.018148 -10.070645 -10.037976 -10.037928 -9.960960 -9.959047 -9.924098 -9.914535 -9.912226 -9.909165 -9.908135 -9.907975 -9.888996 -1.011459 -0.982550 -0.981211 -0.896170 -0.859625 -0.850817 -0.787028 -0.748030 -0.686925 -0.679225 -0.655365 -0.630512 -0.609716 -0.586579 -0.564698 -0.552741 -0.525207 -0.517109 -0.490023 -0.481415 -0.463477 -0.458588 -0.431512 -0.406696 -0.404411 -0.404116 -0.399462 -0.387440 -0.386025 -0.381047 -0.377963 -0.358796 -0.353862 -0.347494 -0.341411 -0.320333 -0.311168 -0.305661 -0.299084 -0.282101 -0.266571 -0.263868 -0.262889 -0.246657 -0.232430 -0.222834 -0.181611 -0.094695 -0.061679 -0.043103 -0.019184 -0.005833 0.043826 0.049912 0.065821 0.076774 0.080912 0.095106 0.097360 0.106338 0.115603 0.129018 0.132711 0.140008 0.146533 0.147910 0.150046 0.152488 0.157093 0.171326 0.174327 0.181709 0.186278 0.200008 0.208996 0.215221 0.236913 0.249610 0.255482 0.262240 0.264389 0.270711 0.278188 0.291655 0.294422 0.297383 0.311473 0.317434 0.324383 0.327902 0.335524 0.341516 0.353314 0.360075 0.374055 0.386361 0.392868 0.396205 0.410741 0.416923 0.420034 0.421937 0.427536 0.435364 0.441892 0.456508 0.458872 0.471880 0.478841 0.486082 0.504525 0.510888 0.514859 0.520857 0.541073 0.565126 0.568570 0.571199 0.581460 0.597996 0.621560 0.626085 0.647843 0.664738 0.683023 0.694953 0.695602 0.734817 0.759509 0.772502 0.786127 0.796688 0.797990 0.809926 0.824280 0.838894 0.850095 0.857657 0.873022 0.888539 0.896267 0.898243 0.925936 0.941512 0.965572 0.967612 0.971098 1.005649 1.022650 1.055231 1.074012 1.090933 1.117988 1.127731 1.141287 1.162964 1.182671 1.190767 1.230045 1.249221 1.294874 1.348241 1.394739 1.397832 1.465745 1.487729 1.510111 1.620627 1.719415 1.744831 22.285458 22.343580 22.466243 22.481416 22.564317 22.574922 22.580786 22.647633 22.653769 22.708929 22.718632 22.788184 31.453303 31.455753 31.484480 41.505812 41.538648 41.559022 29.117468 29.116660 29.116680 22.043013 22.043017 22.047020 15.958870 15.956418 15.956456 15.957653 15.955924 15.954859 15.954312 15.954402 15.954633 15.954626 15.957251 15.956655 2.293639 2.551862 2.590429 2.352244 2.213520 1.848380 1.535974 1.555522 1.538745 1.548470 1.817466 1.792752 1.875129 1.372964 1.469864 1.498390 1.477946 1.533146 1.153566 1.381303 1.641080 1.388513 1.412731 1.603604 2.293575 1.234639 1.308548 2.006221 2.434860 1.229643 1.368695 1.690435 1.609501 1.080342 1.492079 1.240259 1.571993 1.108418 1.445949 1.375725 2.037356 2.248651 2.356317 2.324538 1.154628 2.427584 1.556022 2.244050 2.092547 1.418440 1.754306 2.341063 1.413550 1.292598 1.506723 1.421291 1.276663 1.187083 1.681346 1.399626 1.634433 1.861666 2.167114 1.394305 1.421235 1.194617 1.721139 1.524491 1.838271 1.299546 1.661143 1.226366 1.506055 1.057039 0.983745 1.700996 1.477337 2.239870 1.578251 1.277176 1.457454 1.848500 1.131196 1.295595 1.433251 2.276409 1.547470 1.472519 1.748451 1.496145 1.748971 1.338983 1.598704 1.767118 1.970185 1.931986 1.777812 2.157305 2.522016 1.762789 3.344167 2.870022 2.149578 2.637930 2.702493 1.866930 2.321195 2.664960 2.233651 2.350670 2.625902 2.066321 2.260755 2.049366 1.890467 1.838467 2.382535 2.326920 1.897949 2.504110 2.923739 2.763978 2.203814 2.483927 2.457877 2.217272 2.353571 2.421611 2.637924 2.619463 2.741012 2.662351 2.674646 2.660428 2.785299 2.826840 2.682913 2.577501 2.704962 2.601907 2.606038 3.100453 2.930380 2.972939 2.965707 2.855442 2.928940 2.936128 3.062683 3.002574 2.809467 2.690982 2.551780 2.750339 2.566950 2.738936 2.785366 3.091169 2.706183 2.991970 2.651893 2.873063 3.261878 3.787193 3.300476 3.496310 3.476012 5.096292 5.114011 5.278563 57.406361 57.397935 57.397730 57.405578 57.410465 57.403105 57.406026 57.398019 57.390694 57.396050 57.397842 57.384218 80.073130 80.076538 80.070963 105.846478 105.842021 105.840898 8.499982655328D+02 PT2310.400S Wed Jan 3 11:44:09 2018 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 O O O N N N 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 -0.158484 -0.158378 -0.191413 -0.411829 -0.410257 -0.647832 -0.044276 -0.453307 0.486023 0.149391 0.154687 -0.745023 -0.320524 -0.388198 0.154365 -0.442915 -0.428341 0.436440 0.242757 0.239884 0.236940 0.236567 0.229862 0.229155 0.247405 0.355844 0.356092 0.229748 0.229470 0.293091 0.293057 0.00000 -14.01815 -10.07064 -10.03798 -10.03793 -9.96096 -9.95905 -9.92410 -9.91454 -9.91223 -9.90916 -9.90813 -9.90797 -9.88900 -1.01146 -0.98255 -0.98121 -0.89617 -0.85963 -0.85082 -0.78703 -0.74803 -0.68693 -0.67923 -0.65537 -0.63051 -0.60972 -0.58658 -0.56470 -0.55274 -0.52521 -0.51711 -0.49002 -0.48141 -0.46348 -0.45859 -0.43151 -0.40670 -0.40441 -0.40412 -0.39946 -0.38744 -0.38603 -0.38105 -0.37796 -0.35880 -0.35386 -0.34749 -0.34141 -0.32033 -0.31117 -0.30566 -0.29908 -0.28210 -0.26657 -0.26387 -0.26289 -0.24666 -0.23243 -0.22283 -0.18161 -0.09469 -0.06168 -0.04310 -0.01918 -0.00583 0.04383 0.04991 0.06582 0.07677 0.08091 0.09511 0.09736 0.10634 0.11560 0.12902 0.13271 0.14001 0.14653 0.14791 0.15005 0.15249 0.15709 0.17133 0.17433 0.18171 0.18628 0.20001 0.20900 0.21522 0.23691 0.24961 0.25548 0.26224 0.26439 0.27071 0.27819 0.29166 0.29442 0.29738 0.31147 0.31743 0.32438 0.32790 0.33552 0.34152 0.35331 0.36008 0.37405 0.38636 0.39287 0.39621 0.41074 0.41692 0.42003 0.42194 0.42754 0.43536 0.44189 0.45651 0.45887 0.47188 0.47884 0.48608 0.50453 0.51089 0.51486 0.52086 0.54107 0.56513 0.56857 0.57120 0.58146 0.59800 0.62156 0.62608 0.64784 0.66474 0.68302 0.69495 0.69560 0.73482 0.75951 0.77250 0.78613 0.79669 0.79799 0.80993 0.82428 0.83889 0.85009 0.85766 0.87302 0.88854 0.89627 0.89824 0.92594 0.94151 0.96557 0.96761 0.97110 1.00565 1.02265 1.05523 1.07401 1.09093 1.11799 1.12773 1.14129 1.16296 1.18267 1.19077 1.23004 1.24922 1.29487 1.34824 1.39474 1.39783 1.46575 1.48773 1.51011 1.62063 1.71942 1.74483 22.28546 22.34358 22.46624 22.48142 22.56432 22.57492 22.58079 22.64763 22.65377 22.70893 22.71863 22.78818 31.45330 31.45575 31.48448 41.50581 41.53865 41.55902 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 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1.13253 0.85913 0.97737 0.85631 1.10854 1.16774 1.09627 0.38213 0.37586 0.24037 1.13254 0.85916 0.97795 0.84906 1.03586 1.02865 1.30996 0.31993 0.26747 0.44029 1.15918 0.83103 0.83119 0.72593 1.09747 1.04048 0.98584 0.34806 0.19681 0.16412 1.15918 0.83103 0.83123 0.72553 1.09807 1.03807 0.98780 0.34824 0.18786 0.17182 1.15902 0.83142 0.81036 0.75614 0.95207 0.97871 1.22636 0.19453 0.21865 0.56825 1.17431 0.81376 0.72185 0.62249 0.87228 0.90315 0.83276 0.04453 0.07475 -0.00220 1.17427 0.81421 0.72185 0.67327 0.89286 0.81846 0.95356 0.10876 0.10431 0.17091 1.17434 0.81390 0.74359 0.41916 0.85160 0.91170 0.82902 -0.20695 -0.25517 0.22607 1.17458 0.81392 0.79008 0.28832 0.75897 0.79796 0.90574 0.13459 0.08678 0.08676 1.17458 0.81392 0.79011 0.28809 0.75827 0.79680 0.90744 0.13454 0.08069 0.09196 1.17422 0.81431 0.71992 0.71993 0.86509 0.92049 0.92860 0.14812 0.22184 0.22232 1.17437 0.81400 0.75130 0.54085 0.93274 0.92297 0.76342 0.11673 0.07323 0.24034 1.17438 0.81399 0.75152 0.57379 0.91339 0.94750 0.75390 0.01562 0.19991 0.24214 1.17446 0.81442 0.79586 0.13059 0.80994 0.84245 0.85134 0.12400 0.09018 0.21331 1.17431 0.81412 0.74243 0.55693 0.90658 0.91911 0.81067 0.11482 0.14412 0.26924 1.17431 0.81411 0.74260 0.55230 0.92667 0.89790 0.81061 0.21433 0.04123 0.26943 1.17444 0.81410 0.76965 0.32039 0.84201 0.94043 0.77257 -0.10167 -0.22758 0.17983 0.51084 0.25077 0.51094 0.25163 0.51094 0.25658 0.51094 0.25770 0.50998 0.26471 0.51815 0.26003 0.51878 0.23458 0.48027 0.15739 0.48030 0.15738 0.51499 0.26463 0.51503 0.26565 0.49496 0.19564 0.49505 0.19596 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 O O O N N N 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 -0.195616 -0.196252 -0.220873 -0.380124 -0.378838 -0.695515 -0.057698 -0.432459 0.492745 0.162303 0.163594 -0.734821 -0.329949 -0.386139 0.153447 -0.452340 -0.443484 0.515834 0.238386 0.237425 0.232489 0.231359 0.225313 0.221822 0.246643 0.362336 0.362321 0.220383 0.219315 0.309399 0.308995 0.00000 -1.63772064e+00 1.77455999e-01 9.43589184e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1627 0.4510 0.0240 4.1871 -82.6279 -101.6971 -119.1946 -9.8714 -0.3793 0.2764 18.5453 -0.5239 -18.0214 -9.8714 -0.3793 0.2764 -176.0115 -11.9567 2.8631 -50.8865 0.4056 0.6745 21.1227 33.7194 -2.2502 -1.4167 -2735.4109 -1418.2876 -837.9115 -165.5144 -6.9780 -78.8439 -8.6505 9.5231 -5.1206 -824.4646 -739.0217 -364.3392 -4.2165 -5.5673 86.3886 0 -853.9944474 7.874E-9 4.767E-5 13.7879986,-0.3895334,-13.3984652,-7.3391222,-0.2820152,0.2055334 C01 [X(C12H13N3O3)] -1.6377206 0.177456 0.0094359 @ -0.000080412 0.000054049 -0.000040063 0.000088649 -0.000091613 0.000004053 0.000025823 0.000071506 0.000005942 -0.000066075 0.000026307 0.000023188 0.000040295 -0.000058069 -0.000033061 -0.000022910 -0.000005920 0.000034696 -0.000032790 0.000050073 -0.000016620 0.000054413 -0.000054340 -0.000031396 -0.000013447 -0.000035042 0.000009686 0.000199455 -0.000088904 0.000071718 -0.000165310 0.000218509 -0.000000478 -0.000016089 -0.000019236 -0.000005503 0.000000603 -0.000001877 0.000001298 -0.000034777 -0.000000397 -0.000002470 -0.000057380 -0.000094280 -0.000018539 0.000017317 -0.000006926 -0.000001257 0.000013807 -0.000005303 -0.000001680 -0.000042822 -0.000001250 -0.000023767 0.000034457 -0.000002309 -0.000004235 0.000001141 0.000019064 0.000008491 -0.000001698 0.000007243 0.000008668 0.000016255 0.000016889 0.000012422 0.000008146 0.000008840 0.000000133 0.000026474 -0.000003849 0.000002143 -0.000019836 0.000028646 0.000004607 -0.000002048 0.000005407 -0.000010203 -0.000002257 0.000002895 0.000014167 -0.000006812 -0.000005117 0.000003498 -0.000003356 -0.000003243 0.000002860 0.000027520 0.000000997 -0.000010062 0.000013665 -0.000032750 -0.000008236 234.1466999999999 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000231454 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30300.inp" -scrdir="/scratch/" chk=000231454-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 000231454 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 16 16 16 14 14 14 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 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 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 0 0 0 2 2 2 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 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| 0.000274 0.000067 0.071768 0.019579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.203969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.1283710479 206 484 206 65 65 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 31 31 31 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 0 234.1466999999999 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854333 0.000000 4.643946 4.643946 0.000000 2.309511 4.099413 2.338101 0.000000 4.100024 2.309595 2.338175 2.363592 0.000000 6.701919 6.691121 8.242084 7.052409 7.045469 0.000000 2.468089 2.468120 4.240629 2.521037 2.521249 5.825038 0.000000 2.912179 2.912516 5.486127 3.697448 3.698480 6.611620 1.557680 0.000000 3.135929 3.131983 4.987504 3.376862 3.374105 4.265673 1.559566 2.601329 0.000000 1.255717 3.766584 3.662224 1.411485 2.852024 6.427084 1.545499 2.516698 2.486625 0.000000 3.766434 1.255731 3.662030 2.851323 1.411504 6.422397 1.545704 2.516521 2.484966 2.597628 0.000000 3.386769 3.400301 5.488636 3.930202 3.937689 8.124001 2.596019 1.542749 3.986427 3.050276 3.057285 0.000000 3.764412 3.786592 4.620926 3.424118 3.434205 3.732409 2.583943 3.924778 1.420755 3.039406 3.055368 5.173871 0.000000 3.915761 3.881210 6.399772 4.693238 4.678392 3.737634 2.605085 2.933779 1.416142 3.602027 3.582867 4.474087 2.428174 0.000000 3.634126 3.633707 1.256625 1.405692 1.405449 7.393348 2.985377 4.249005 3.824763 2.527146 2.526631 4.382562 3.676054 5.221888 0.000000 4.877660 4.890900 5.790318 4.730789 4.735408 2.452085 3.888661 5.066509 2.466500 4.343112 4.352414 6.431802 1.404644 2.816398 4.971442 0.000000 4.995566 4.964315 7.297587 5.722204 5.707649 2.452762 3.901794 4.338720 2.460671 4.755747 4.739312 5.880141 2.808455 1.406978 6.209187 2.443588 0.000000 5.427395 5.417174 7.060970 5.762810 5.756335 1.393358 4.431697 5.257927 2.872316 5.082526 5.077986 6.755192 2.456659 2.462128 6.130021 1.425219 1.424441 0.000000 2.625843 3.946092 6.135542 4.077741 4.567107 6.454904 2.165274 1.104095 2.801764 2.712541 3.464061 2.176406 4.147535 2.811065 4.904555 5.142627 4.132914 5.159725 0.000000 3.949189 2.616212 6.129152 4.563616 4.070789 6.461590 2.165027 1.104063 2.806703 3.464361 2.705097 2.175435 4.159945 2.805421 4.898681 5.154553 4.131324 5.166039 1.795159 0.000000 2.857554 4.127444 5.162648 3.492986 4.066339 8.502100 2.885182 2.204876 4.330553 2.736418 3.496757 1.105161 5.383357 4.970716 4.148615 6.685627 6.356287 7.127442 2.534685 3.106683 0.000000 4.106169 2.877356 5.149464 4.045683 3.493493 8.505257 2.882046 2.204945 4.331331 3.480568 2.741354 1.105279 5.389562 4.966548 4.136201 6.691801 6.354190 7.129990 3.107537 2.535690 1.797597 0.000000 4.164417 4.170630 6.573803 4.995953 5.000270 8.731035 3.542759 2.181524 4.779354 4.037541 4.039991 1.104375 6.066415 5.001813 5.483893 7.245719 6.375465 7.402338 2.510718 2.507360 1.779403 1.779422 0.000000 3.797295 3.844374 3.646033 2.818089 2.846967 4.598463 2.790037 4.311813 2.191416 2.908361 2.942400 5.322472 1.096521 3.432463 2.854862 2.148549 3.904650 3.435226 4.665585 4.681735 5.397665 5.407437 6.321467 0.000000 4.063282 4.010001 6.961281 5.140378 5.119607 4.602242 2.825161 2.531216 2.183980 3.894152 3.865074 4.029243 3.429643 1.092967 5.729218 3.909067 2.151574 3.438362 2.256751 2.236033 4.635750 4.625938 4.341159 4.354573 0.000000 2.506084 5.120217 2.531875 1.025505 3.280219 7.590874 3.445603 4.512252 4.191987 2.085603 3.875153 4.636151 4.114896 5.454173 2.066762 5.305022 6.406038 6.366672 4.737214 5.455246 4.002061 4.827237 5.648091 3.455307 5.910278 0.000000 5.120980 2.506299 2.532282 3.280349 1.025472 7.578614 3.445691 4.513790 4.187508 3.875937 2.085685 4.647664 4.128599 5.431336 2.066662 5.311161 6.382620 6.355507 5.458292 4.729110 4.853253 4.009101 5.655227 3.495330 5.878411 4.107578 0.000000 5.594085 5.619817 5.896923 5.166633 5.177933 2.696348 4.752856 6.044808 3.453983 5.035625 5.052285 7.339793 2.169057 3.913022 5.280516 1.096680 3.442184 2.187648 6.156997 6.171927 7.527004 7.535764 8.209584 2.461893 5.005739 5.628721 5.645645 0.000000 5.778065 5.734690 8.363985 6.721934 6.702652 2.695242 4.773481 4.935157 3.447603 5.662723 5.640107 6.464517 3.905228 2.169232 7.250473 3.441446 1.096815 2.185448 4.607670 4.601248 7.001849 6.997300 6.803959 5.001463 2.465320 7.394945 7.363682 4.355577 0.000000 7.272613 7.250238 9.137966 7.835161 7.823243 1.015692 6.409710 7.003956 4.865518 7.085902 7.074910 8.542371 4.556204 4.070687 8.231703 3.375415 2.672056 2.104040 6.762137 6.765235 8.976089 8.977054 9.044311 5.495375 4.759124 8.389826 8.369455 3.709026 2.482121 0.000000 7.214021 7.213284 8.331225 7.346957 7.344458 1.015691 6.402686 7.342951 4.866408 6.892999 6.893968 8.820017 4.065806 4.561483 7.607179 2.670098 3.375570 2.103877 7.238042 7.247627 9.143764 9.148970 9.498926 4.754521 5.498731 7.821207 7.816012 2.481945 3.707840 1.743050 0.000000 C12H13N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:12,8,13,14,16,17,9,18,10,11,15,7,6,4,5,1,2,3/E:(3,4)(5,6)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:31O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s8;s9;s9;s3s4s5;s13;s14;s6s16s17;s8;s8;s12;s12;s12;s13;s14;s4;s5;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6444776 0.3035865 0.2675108 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= 9045 NPrTT= 46777 LenC2= 8259 LenP2D= 27641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.512434896014 -853.012154683410 0.500280212605 -853.690955932430 -0.678801249021 -853.987747237881 -0.296791305451 -853.991020532752 -0.003273294870 -853.994100468416 -0.003079935665 -853.994441792966 -0.000341324550 -853.994528926656 -0.000087133690 -853.994541180749 -0.000012254092 -853.994544686354 -0.000003505606 -853.994527810100 0.000016876254 -853.994528031095 -0.000000220994 -853.994528058468 -0.000000027374 -853.994528158486 -0.000000100018 -853.994528181082 -0.000000022595 -853.994528181765 -0.000000000683 -853.994528181891 -0.000000000126 -853.994528181908 -0.000000000018 -853.994528181896 0.000000000012 -853.994528182 19 8.499978617164e+02 -4.645632930700e+03 1.615512169753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747202. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 4.15D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.21D+02 2.68D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 5.20D-01 1.20D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 3.40D-04 3.19D-03. 74 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 7.29D-08 3.26D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 4.67D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.13D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.715 7.837 163.341 0.057 0.347 114.533 356.785 37.432 340.719 0.159 1.229 228.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2249.300S Wed Jan 3 11:53:39 2018 -18.77454 -18.76969 -18.76968 -14.07035 -14.07030 -14.01815 -10.07065 -10.03798 -10.03793 -9.96096 -9.95906 -9.92410 -9.91455 -9.91223 -9.90917 -9.90814 -9.90798 -9.88900 -1.01146 -0.98255 -0.98121 -0.89617 -0.85962 -0.85082 -0.78703 -0.74804 -0.68693 -0.67923 -0.65536 -0.63051 -0.60972 -0.58658 -0.56470 -0.55274 -0.52521 -0.51711 -0.49003 -0.48142 -0.46348 -0.45859 -0.43152 -0.40670 -0.40441 -0.40412 -0.39946 -0.38744 -0.38603 -0.38105 -0.37797 -0.35880 -0.35386 -0.34750 -0.34141 -0.32033 -0.31117 -0.30566 -0.29909 -0.28210 -0.26657 -0.26387 -0.26289 -0.24666 -0.23243 -0.22284 -0.18161 -0.09469 -0.06168 -0.04310 -0.01919 -0.00584 0.04382 0.04991 0.06582 0.07676 0.08089 0.09510 0.09736 0.10634 0.11560 0.12901 0.13270 0.14000 0.14652 0.14792 0.15004 0.15247 0.15708 0.17131 0.17431 0.18170 0.18627 0.20000 0.20899 0.21521 0.23688 0.24960 0.25549 0.26221 0.26438 0.27069 0.27820 0.29164 0.29439 0.29737 0.31149 0.31744 0.32435 0.32789 0.33549 0.34150 0.35331 0.36004 0.37406 0.38633 0.39288 0.39619 0.41074 0.41693 0.42004 0.42193 0.42747 0.43538 0.44188 0.45648 0.45885 0.47185 0.47881 0.48606 0.50451 0.51090 0.51484 0.52084 0.54109 0.56512 0.56857 0.57118 0.58147 0.59799 0.62156 0.62609 0.64783 0.66473 0.68302 0.69497 0.69561 0.73481 0.75949 0.77249 0.78612 0.79671 0.79799 0.80993 0.82429 0.83889 0.85011 0.85766 0.87300 0.88855 0.89624 0.89823 0.92593 0.94151 0.96556 0.96760 0.97110 1.00564 1.02264 1.05524 1.07401 1.09094 1.11799 1.12771 1.14129 1.16298 1.18267 1.19073 1.23003 1.24921 1.29487 1.34824 1.39475 1.39780 1.46575 1.48771 1.51011 1.62063 1.71942 1.74483 22.28545 22.34358 22.46624 22.48141 22.56431 22.57492 22.58078 22.64763 22.65376 22.70892 22.71862 22.78818 31.45330 31.45575 31.48447 41.50581 41.53865 41.55902 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 O O O N N N 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 -0.195558 -0.196199 -0.220864 -0.380029 -0.378731 -0.695538 -0.057962 -0.432576 0.492938 0.162285 0.163543 -0.734729 -0.329966 -0.386322 0.153367 -0.452366 -0.443452 0.515858 0.238415 0.237451 0.232489 0.231378 0.225301 0.221845 0.246668 0.362338 0.362319 0.220388 0.219300 0.309403 0.309006 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 O O O N N N C C C C C C C C C C C C -0.195558 -0.196199 -0.220864 -0.017692 -0.016412 -0.077129 -0.057962 0.043289 0.492938 0.162285 0.163543 -0.045561 -0.108121 -0.139654 0.153367 -0.231977 -0.224152 0.515858 0.00000 1.64587550e+00 -7.44838017e-02 2.58033322e-03 2.06714532e+02 7.83672698e+00 1.63341335e+02 5.68923679e-02 3.46560654e-01 1.14533435e+02 0.0005 0.0006 0.0007 5.4369 11.1914 11.5598 21.0933 40.7233 63.2253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7578 40.7108 63.2247 115.5402 122.5130 139.2687 157.3819 163.2895 180.8097 214.7076 235.4197 313.7201 315.9300 347.6707 361.6398 366.3029 383.8260 385.5158 390.8454 407.8821 454.6754 479.0061 508.9385 519.7865 584.7125 627.0719 639.5418 649.6413 658.2968 691.7587 713.8888 729.9964 752.4873 784.7770 784.9578 812.7284 823.0209 824.8702 895.5671 925.2660 945.9332 959.4297 962.3519 992.0765 1000.5301 1020.6594 1083.5054 1118.2114 1136.9113 1150.3389 1165.8816 1200.2821 1203.1601 1280.2816 1298.7692 1321.3026 1322.4164 1332.6609 1363.9063 1373.0032 1376.2178 1380.5268 1401.9235 1438.6198 1455.1310 1482.6469 1492.2586 1516.6286 1578.6795 1618.2474 1632.3594 1646.1846 1654.6506 1673.0720 2984.7465 3018.0609 3068.9678 3082.2470 3094.7942 3118.5137 3123.9806 3142.4676 3170.8354 3517.4463 3519.3441 3565.4288 3705.0425 3.7598 9.8470 5.4616 2.5268 5.1429 5.7666 6.3781 4.4135 6.0401 1.3712 5.6902 1.8672 4.0668 5.5069 5.0617 6.7526 1.1912 1.2229 3.5480 2.7499 4.4866 9.7746 6.0185 2.4848 9.0144 3.9163 6.8684 2.4945 3.4650 4.4226 4.8667 2.6802 1.8356 1.4667 1.6083 1.2802 1.8122 5.3592 5.8636 1.6199 1.5349 1.5336 2.1697 3.3485 3.0006 1.4427 3.0044 2.3332 2.3004 1.4248 3.7354 4.5397 1.1192 3.7742 1.2364 1.9861 1.4400 1.8062 9.4999 2.0864 1.4416 4.3075 1.2090 3.5228 1.1141 1.0510 1.0399 2.8210 6.5606 7.1543 2.4866 1.6224 9.1531 5.2359 1.0361 1.0594 1.1007 1.0981 1.1038 1.0867 1.0895 1.0959 1.0935 1.0756 1.0781 1.0450 1.1040 0.0009 0.0096 0.0129 0.0199 0.0455 0.0659 0.0931 0.0693 0.1163 0.0372 0.1858 0.1083 0.2392 0.3922 0.3900 0.5338 0.1034 0.1071 0.3193 0.2696 0.5465 1.3214 0.9185 0.3955 1.8158 0.9073 1.6552 0.6203 0.8847 1.2469 1.4613 0.8415 0.6124 0.5322 0.5839 0.4982 0.7232 2.1484 2.7708 0.8171 0.8092 0.8318 1.1839 1.9418 1.7698 0.8855 2.0781 1.7189 1.7519 1.1108 2.9915 3.8534 0.9546 3.6449 1.2288 2.0430 1.4838 1.8900 10.4121 2.3173 1.6087 4.8369 1.3999 4.2957 1.3899 1.3612 1.3643 3.8230 9.6334 11.0385 3.9038 2.5904 14.7649 8.6352 5.4383 5.6857 6.1082 6.1465 6.2290 6.2266 6.2645 6.3764 6.4777 7.8409 7.8672 7.8267 8.9292 0.1428 0.9088 1.8447 0.0643 3.9706 0.2124 7.3463 2.3053 2.2008 0.0994 0.5305 0.9303 1.3895 42.0842 0.3554 12.8627 139.3188 162.4594 2.2499 0.1029 9.9939 13.8568 14.9335 16.0591 0.3704 0.8165 0.2382 7.4238 21.8508 13.8987 11.5050 0.1320 0.4308 36.4444 196.9025 0.2013 74.2458 5.3039 10.4891 0.8276 1.4970 1.0940 7.0093 4.7222 2.6530 0.7875 5.0976 10.3615 2.5463 7.4300 5.7361 45.2771 48.5124 351.6641 13.4354 51.1353 16.3658 33.2935 245.9226 4.3539 10.8001 1.5957 16.0996 0.4386 18.3075 7.1515 17.1722 134.7998 3.3172 309.5499 16.6254 346.1257 64.0375 609.6139 27.2688 15.4399 5.5112 33.0071 20.1269 12.6832 25.7091 16.8993 7.6400 84.5455 42.4443 92.5728 22.3510 8 8 8 7 7 7 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 -0.05 -0.04 -0.02 0.06 0.04 -0.02 -0.01 0.00 0.08 -0.05 0.00 0.03 0.04 0.01 0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 -0.03 -0.02 -0.01 0.03 0.02 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 0.23 0.00 0.00 0.02 0.03 0.00 -0.03 -0.03 0.00 -0.03 0.03 0.01 -0.11 -0.03 -0.02 -0.11 0.00 0.00 -0.07 0.01 0.00 -0.44 0.00 0.00 0.37 -0.09 -0.01 0.05 0.08 0.01 0.05 0.01 0.01 -0.38 0.00 0.00 0.42 0.00 0.00 0.22 0.00 0.01 -0.10 -0.21 0.16 0.02 -0.20 0.16 -0.02 0.45 -0.23 0.00 0.11 -0.02 0.00 0.12 -0.02 0.00 -0.09 -0.16 0.01 -0.04 0.08 0.00 0.04 0.09 0.00 -0.06 0.00 0.00 -0.07 0.09 0.01 -0.06 0.09 -0.01 0.06 0.17 0.00 -0.10 -0.01 -0.01 -0.02 -0.04 0.01 0.25 -0.10 0.00 -0.12 -0.06 -0.01 -0.03 -0.09 0.01 -0.08 -0.10 0.00 0.06 0.07 0.00 0.06 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