Gaussian 09 GINC-KIMIK2100 CBGUSER 000154732 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.1662999999998 0 1 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3559.inp" -scrdir="/scratch/" chk=000154732.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154732 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 7 7 8 8 9 9 14 16 20 11 12 17 13 19 14 18 15 16 15 24 22 21 25 20 26 23 27 21 28 23 29 30 1.2509 1.2508 1.251 1.2511 1.2549 1.2549 1.4282 1.4278 1.4198 1.4398 1.4194 1.4176 1.4195 1.4175 1.3971 1.4054 1.3972 1.4054 1.391 1.0639 1.3914 1.3975 1.0869 1.3914 1.0672 1.3975 1.0869 1.3862 1.0871 1.3862 1.0866 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 15 7 7 12 13 13 14 8 8 13 10 10 21 12 12 20 11 11 23 9 9 18 17 17 20 16 16 23 19 19 22 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 14 14 4 16 16 6 20 20 12 17 17 13 19 19 14 18 18 15 16 16 12 15 15 14 24 24 13 22 22 21 25 25 20 26 26 23 27 27 18 21 21 20 28 28 23 29 29 22 30 30 122.6787 118.6562 118.6651 122.6583 118.6709 118.6708 122.0165 118.9859 118.9975 119.2028 124.1323 116.6649 119.1895 124.1456 116.6649 119.9362 120.5854 119.4784 119.9391 120.5881 119.4728 122.4674 116.6627 120.8699 120.8625 127.7709 111.3666 122.4627 116.5114 121.0259 122.1651 121.0774 116.7575 121.0312 128.7518 110.217 122.1656 121.1157 116.7187 120.2741 120.1613 119.5646 119.9888 117.877 122.1343 119.5686 123.0483 117.3831 119.9869 119.8666 120.1465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 5 5 6 6 12 12 17 17 11 11 17 17 11 11 12 12 10 10 19 19 10 10 13 13 10 10 18 18 10 10 14 14 11 11 16 16 11 11 15 15 7 7 12 12 8 8 13 13 10 10 25 25 12 12 26 26 11 11 27 27 9 9 18 18 16 16 29 29 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 22 22 22 22 21 21 21 21 20 20 20 20 23 23 23 23 21 21 21 21 23 23 23 23 12 15 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 11628 NPrTT= 61929 LenC2= 9907 LenP2D= 32612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.77D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01319 0.01322 0.01324 0.01430 0.01739 0.01776 0.01810 0.01874 0.01892 0.01951 0.01955 0.01987 0.01998 0.01999 0.02002 0.02063 0.02071 0.02107 0.02146 0.02170 0.02186 0.02188 0.02195 0.02221 0.02240 0.09548 0.09635 0.12307 0.15638 0.16000 0.16005 0.16009 0.16020 0.16128 0.19190 0.22117 0.22611 0.23230 0.23555 0.23674 0.24623 0.24802 0.24899 0.24981 0.25000 0.25000 0.25000 0.25003 0.25073 0.27331 0.32366 0.35131 0.35161 0.35170 0.35250 0.35336 0.35866 0.37162 0.37805 0.38272 0.39922 0.40482 0.40814 0.41387 0.41525 0.42864 0.43387 0.44853 0.44943 0.45399 0.45607 0.45809 0.47085 0.47160 0.48186 0.50220 0.61068 0.75353 0.80857 0.81458 0.82163 0.82867 0.83585 0.87224 RFO step: Lambda=-5.08681939D-07. 1 2 0.00026096 0.00000006 0.00000074 0.00000074 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 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 2.43354 2.43842 2.43890 2.43759 2.44066 2.43232 2.84755 2.83643 2.81655 2.77374 2.74080 2.70417 2.73645 2.69896 2.74933 2.70257 2.71864 2.72932 2.61551 2.05842 2.64908 2.63359 2.06216 2.63667 2.05793 2.64314 2.06275 2.67611 2.06434 2.67236 2.06397 2.06712 2.14478 2.05679 2.08161 2.14329 2.04722 2.09267 2.17206 2.04706 2.06407 2.11175 2.10633 2.06510 2.08849 2.11698 2.07772 2.03245 2.07834 2.17240 2.06377 2.05437 2.16505 2.15049 1.98826 2.14443 2.12548 2.08730 2.07040 2.15937 1.99816 2.12565 2.13461 2.09633 2.05225 2.08767 2.10482 2.09070 2.12088 2.10151 2.06080 2.07355 2.06973 2.13990 2.06075 2.13284 2.08959 2.08916 2.07391 2.12012 2.09859 2.09711 2.08749 -3.14085 0.00077 0.00052 -3.14105 -3.14131 0.00028 -0.00027 3.14132 3.14142 -0.00018 0.00021 -3.14139 -0.00004 3.14157 3.14154 -0.00004 0.00003 3.14156 -3.14155 -0.00003 -3.14156 0.00001 0.00002 3.14159 0.00001 -3.14159 -3.14159 -0.00001 3.14158 -0.00002 0.00000 3.14159 -3.14156 0.00000 0.00010 -3.14152 0.00001 3.14157 3.14153 -0.00010 0.00002 -3.14159 -3.14156 0.00001 -3.14158 0.00002 0.00001 -3.14158 3.14154 -0.00004 -0.00003 3.14158 3.14158 0.00000 -0.00002 3.14159 0.00000 3.14159 -3.14157 0.00002 3.14159 0.00001 0.00004 -3.14155 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 -0.00002 3.14158 0.00001 -3.14159 3.14158 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00008 0.00007 0.00002 -0.00003 -0.00010 -0.00003 -0.00009 -0.00011 -0.00005 0.00004 -0.00010 -0.00014 0.00000 -0.00014 -0.00003 -0.00011 0.00000 0.00001 -0.00007 -0.00007 -0.00006 0.00001 -0.00012 -0.00002 -0.00006 0.00000 -0.00001 -0.00016 -0.00002 0.00019 -0.00015 0.00005 0.00010 -0.00003 0.00001 0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00002 0.00002 -0.00009 -0.00005 0.00014 0.00000 -0.00002 0.00003 0.00016 -0.00017 0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00018 0.00008 0.00008 -0.00021 -0.00021 0.00020 0.00020 0.00020 0.00021 -0.00021 -0.00020 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00015 -0.00002 -0.00011 0.00000 -0.00004 -0.00003 0.00025 0.00005 0.00014 -0.00005 -0.00009 -0.00007 -0.00006 -0.00002 -0.00014 -0.00013 -0.00019 0.00000 -0.00012 0.00000 -0.00016 0.00003 -0.00001 -0.00008 -0.00003 -0.00004 -0.00001 -0.00011 -0.00002 -0.00010 0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00014 -0.00002 0.00017 -0.00003 -0.00001 0.00005 0.00000 0.00004 -0.00003 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0.00014 -0.00010 -0.00008 -0.00023 -0.00015 -0.00007 -0.00018 -0.00024 -0.00005 -0.00004 -0.00030 -0.00031 -0.00002 -0.00027 -0.00007 -0.00023 0.00004 0.00002 -0.00012 -0.00014 -0.00012 -0.00001 -0.00023 -0.00005 -0.00012 -0.00001 -0.00002 -0.00047 0.00007 0.00040 -0.00046 0.00015 0.00031 -0.00016 0.00008 0.00008 0.00012 -0.00010 -0.00002 -0.00007 0.00004 0.00003 -0.00020 -0.00003 0.00023 0.00002 -0.00006 0.00003 0.00012 -0.00017 0.00005 0.00007 -0.00004 -0.00003 -0.00007 0.00000 0.00006 0.00006 -0.00011 0.00004 0.00006 0.00008 -0.00013 -0.00002 -0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00014 0.00003 0.00011 -0.00003 0.00005 -0.00002 0.00001 0.00010 -0.00012 0.00021 0.00021 -0.00001 -0.00001 -0.00048 -0.00047 0.00045 0.00046 0.00016 0.00016 -0.00015 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 2.43361 2.43839 2.43891 2.43760 2.44071 2.43246 2.84745 2.83634 2.81631 2.77359 2.74073 2.70399 2.73621 2.69890 2.74930 2.70226 2.71834 2.72929 2.61524 2.05835 2.64884 2.63364 2.06218 2.63655 2.05779 2.64301 2.06274 2.67588 2.06428 2.67224 2.06396 2.06709 2.14431 2.05686 2.08201 2.14284 2.04737 2.09298 2.17190 2.04713 2.06415 2.11187 2.10623 2.06508 2.08842 2.11702 2.07775 2.03226 2.07831 2.17262 2.06379 2.05432 2.16508 2.15061 1.98810 2.14448 2.12556 2.08726 2.07037 2.15930 1.99817 2.12571 2.13467 2.09622 2.05229 2.08772 2.10489 2.09057 2.12085 2.10149 2.06084 2.07351 2.06970 2.13998 2.06061 2.13288 2.08970 2.08913 2.07395 2.12010 2.09860 2.09722 2.08737 -3.14064 0.00098 0.00051 -3.14105 3.14140 -0.00019 0.00018 -3.14141 3.14157 -0.00003 0.00006 -3.14154 -0.00005 3.14155 3.14154 -0.00005 0.00004 3.14155 -3.14155 -0.00003 -3.14156 0.00001 0.00002 -3.14159 0.00002 -3.14158 -3.14158 0.00000 3.14158 -0.00002 0.00000 3.14159 -3.14156 0.00000 0.00012 -3.14151 0.00002 3.14158 3.14153 -0.00010 0.00002 -3.14158 -3.14156 0.00002 -3.14159 0.00000 0.00000 3.14158 3.14153 -0.00005 -0.00003 3.14157 3.14159 -0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14157 0.00001 -3.14159 0.00001 0.00004 -3.14155 0.00000 -3.14159 -3.14158 0.00001 3.14158 -0.00001 -0.00002 3.14158 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000047 0.001400 0.000261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.884719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 7 7 8 8 9 9 14 16 20 11 12 17 13 19 14 18 15 16 15 24 22 21 25 20 26 23 27 21 28 23 29 30 1.2878 1.2904 1.2906 1.2899 1.2915 1.2871 1.5069 1.501 1.4905 1.4678 1.4504 1.431 1.4481 1.4282 1.4549 1.4301 1.4386 1.4443 1.3841 1.0893 1.4018 1.3936 1.0913 1.3953 1.089 1.3987 1.0916 1.4161 1.0924 1.4142 1.0922 1.0939 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 15 7 7 12 13 13 14 8 8 13 10 10 21 12 12 20 11 11 23 9 9 18 17 17 20 16 16 23 19 19 22 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 14 14 4 16 16 6 20 20 12 17 17 13 19 19 14 18 18 15 16 16 12 15 15 14 24 24 13 22 22 21 25 25 20 26 26 23 27 27 18 21 21 20 28 28 23 29 29 22 30 30 122.8869 117.8457 119.2674 122.8017 117.2969 119.9014 124.4499 117.2878 118.2624 120.9943 120.684 118.3218 119.6616 121.2939 119.0444 116.4509 119.0799 124.4691 118.245 117.707 124.048 123.214 113.9191 122.8669 121.7812 119.5936 118.6252 123.7229 114.4863 121.7907 122.3041 120.1108 117.5851 119.6145 120.5971 119.7884 121.5174 120.4075 118.0751 118.8059 118.5867 122.6074 118.0723 122.2029 119.7247 119.7001 118.8262 121.4737 120.2403 120.1556 119.6041 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0002|-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 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 1 1 2 2 3 3 4 4 5 5 6 6 12 12 17 17 11 11 17 17 11 11 12 12 10 10 19 19 10 10 13 13 10 10 18 18 10 10 14 14 11 11 16 16 11 11 15 15 7 7 12 12 8 8 13 13 10 10 25 25 12 12 26 26 11 11 27 27 9 9 18 18 16 16 29 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 22 22 22 22 21 21 21 21 20 20 20 20 23 23 23 23 21 21 21 21 23 23 23 12 15 12 15 13 22 13 22 18 21 18 21 13 19 13 19 14 18 14 18 21 25 21 25 15 16 15 16 23 27 23 27 7 15 7 15 20 26 20 26 14 24 14 24 8 22 8 22 13 24 13 24 23 29 23 29 20 28 20 28 9 21 9 21 22 30 22 30 17 28 17 28 19 30 19 -179.9575 0.0439 0.03 -179.9686 180.0163 0.016 -0.0156 -180.0159 179.99 -0.0105 0.0121 -179.9885 -0.0022 179.9985 179.9973 -0.0021 0.0018 179.998 -179.9977 -0.0015 -179.9984 0.0005 0.0011 -180.0 0.0007 -179.9998 -180.0 -0.0004 179.9991 -0.0009 -0.0002 179.9998 -179.9984 0.0001 0.0057 -179.9959 0.0007 179.9985 179.9966 -0.0056 0.0012 -179.9997 -179.9983 0.0008 -179.9992 0.0011 0.0003 180.0006 179.997 -0.0022 -0.0017 179.9992 179.9992 0.0001 -0.0011 -180.0002 0.0001 180.0 -179.9988 0.0011 -180.0 0.0005 0.0021 -179.9973 0.0002 -179.9997 -179.9998 0.0003 179.9996 -0.0003 -0.0009 179.9992 0.0004 180.0003 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195166 0.000000 5.895604 7.506402 0.000000 3.735176 5.513086 2.195282 0.000000 7.560509 5.583611 10.964310 9.665487 0.000000 6.025084 3.867885 10.418988 8.780558 2.195264 0.000000 1.250886 1.250797 6.270507 4.262292 6.320112 4.869718 0.000000 4.744659 6.268888 1.250986 1.251072 9.800458 9.184952 5.039993 0.000000 6.329968 4.329620 10.050834 8.615720 1.254889 1.254874 5.097495 8.852201 0.000000 4.744158 4.196167 6.040263 5.105701 4.996816 4.993472 3.765339 4.949471 4.264836 0.000000 4.930247 5.005677 4.759428 4.201239 6.417337 6.396358 4.245843 3.776743 5.703943 1.439784 0.000000 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7.343301 6.434752 7.127206 2.395197 4.189405 4.514631 0.000000 7.035789 8.114264 2.362088 3.893515 10.329899 10.267072 6.999608 2.646805 9.631920 5.370262 3.930737 6.170496 3.436342 5.839572 4.600646 2.183016 6.292571 7.560633 3.378065 8.212950 7.658335 1.086597 2.118479 4.888031 6.135672 8.365815 4.234637 8.384511 0.000000 7.937882 8.400852 4.681283 5.652592 9.185110 9.624378 7.513508 4.544545 8.748159 4.677165 3.440890 5.898150 3.885915 6.132136 5.282852 3.387566 5.076445 7.123845 2.155118 7.367940 6.463450 2.147971 1.086168 5.980639 4.546277 8.104667 2.427242 6.938347 2.431630 0.000000 0.5165423 0.1657967 0.1255109 -18.80851 -14.24153 -14.23613 -14.22917 -10.00518 -9.99632 -9.98883 -9.98406 -9.98341 -9.97974 -9.97475 -9.97007 -9.96768 -9.96516 -9.95856 -9.95680 -9.95080 -9.94486 -1.17255 -1.16811 -1.15950 -1.00348 -0.99917 -0.98882 -0.88755 -0.85871 -0.83121 -0.80455 -0.77860 -0.76750 -0.73366 -0.70852 -0.68354 -0.66540 -0.62851 -0.61028 -0.59247 -0.57188 -0.53750 -0.52548 -0.51913 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13267 0.85886 0.98739 0.91841 1.15301 1.12592 1.04201 0.29657 0.29691 0.35355 1.13264 0.85887 0.98373 0.92719 0.91914 1.37655 1.03832 0.15373 0.43195 0.36714 1.13267 0.85887 0.98649 0.92084 0.91675 1.36371 1.04096 0.18211 0.41561 0.35596 1.13264 0.85887 0.98383 0.92629 1.32768 0.96672 1.04100 0.37713 0.20172 0.36801 1.13268 0.85887 0.98671 0.91989 1.18154 1.09943 1.03712 0.33232 0.28132 0.35925 1.13269 0.85886 0.98744 0.92323 1.33533 0.94383 1.03699 0.41680 0.19258 0.35597 1.15951 0.83051 0.89554 0.58528 0.96805 1.02073 0.98792 0.06288 0.16551 0.30165 1.15951 0.83051 0.89648 0.58205 0.99043 0.99630 0.98792 0.08585 0.14178 0.30159 1.15951 0.83050 0.89723 0.58254 1.02663 0.96522 0.98310 0.16803 0.05550 0.30567 1.17428 0.81368 0.75433 0.45239 0.92585 0.93060 0.77595 -0.19104 -0.26966 0.20553 1.17428 0.81369 0.75457 0.44457 0.92712 0.92925 0.77730 -0.20577 -0.18471 0.20662 1.17421 0.81369 0.75309 0.41697 0.94045 0.92957 0.80026 -0.12623 -0.14494 0.21153 1.17421 0.81368 0.75409 0.42343 0.92703 0.94861 0.79274 -0.12087 -0.10852 0.21109 1.17422 0.81366 0.75835 0.37612 0.96989 0.82256 0.83725 -0.08495 -0.11998 0.21813 1.17430 0.81370 0.75630 0.63212 0.95165 0.99642 0.69990 0.21206 0.35677 0.18770 1.17423 0.81376 0.76256 0.35050 0.90850 0.86840 0.85241 -0.10948 -0.04860 0.21285 1.17432 0.81396 0.74859 0.57048 0.92262 0.94776 0.76247 0.07675 0.13908 0.23763 1.17430 0.81375 0.75559 0.61005 0.92662 1.00821 0.70959 0.17093 0.16643 0.19158 1.17436 0.81393 0.75638 0.56040 0.94358 0.94498 0.73056 0.14306 0.11870 0.21828 1.17425 0.81381 0.76531 0.33612 0.81827 0.97306 0.83971 -0.06507 -0.29093 0.21869 1.17434 0.81393 0.75427 0.56979 0.94859 0.94747 0.73706 0.16000 0.14296 0.20595 1.17435 0.81395 0.75826 0.57760 0.98594 0.92276 0.72431 0.16288 0.08805 0.19618 1.17436 0.81404 0.75634 0.52910 0.92754 0.95704 0.74555 -0.03558 0.11088 0.22907 0.50351 0.10790 0.51973 0.23664 0.50351 0.12594 0.51977 0.22793 0.51007 0.19461 0.50851 0.18807 0.51633 0.22892 -3.6323 -8.9623 -0.0023 9.6704 -172.3961 -131.5120 -127.2582 10.8878 0.0100 -0.0153 -28.6740 12.2101 16.4639 10.8878 0.0100 -0.0153 -119.7333 -118.4373 0.0013 -24.2229 -73.6728 0.0207 4.1392 15.5972 -0.0225 -0.0002 -9029.9679 -2506.1691 -122.9880 329.1246 0.3421 60.9912 -0.1430 -0.0148 0.0386 -1628.6967 -1173.4230 -439.2928 -0.0545 0.0048 -14.0143 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264489 0.000000 6.156090 7.838212 0.000000 3.965331 5.848502 2.265676 0.000000 7.937308 5.998526 11.214563 10.086656 0.000000 6.408215 4.231880 10.791781 9.273566 2.281565 0.000000 1.287774 1.290355 6.561467 4.558764 6.650471 5.179742 0.000000 4.934690 6.551893 1.290608 1.289918 10.074831 9.549009 5.278976 0.000000 6.689771 4.711020 10.355716 9.061981 1.291542 1.287127 5.407196 9.164925 0.000000 4.864008 4.375628 6.199032 5.361058 5.036726 5.057064 3.887549 5.116259 4.315511 0.000000 5.019896 5.175295 4.859466 4.386475 6.470155 6.499874 4.356290 3.887256 5.783171 1.467798 0.000000 3.740439 2.936062 6.602659 5.274083 4.819556 4.203631 2.605582 5.382214 3.801628 1.450369 2.539786 0.000000 4.107401 4.868581 3.727335 2.947016 7.493603 7.133563 3.786753 2.597301 6.633450 2.520916 1.448066 2.931322 0.000000 2.396196 2.415947 5.748659 4.093927 6.154998 5.179653 1.506858 4.467446 5.037201 2.469836 2.854611 1.454885 2.466327 0.000000 2.672531 3.605549 4.366464 2.787333 7.312781 6.523577 2.424349 3.083592 6.274651 2.855286 2.477572 2.493577 1.438645 1.384070 0.000000 5.001425 6.144372 2.386497 2.418091 8.854566 8.575480 4.966671 1.500973 8.044935 3.824030 2.475418 4.374869 1.444292 3.806615 2.546050 0.000000 6.162160 5.310849 7.377747 6.741976 4.154590 4.794769 5.076464 6.385724 3.768368 1.430986 2.519093 2.473980 3.832764 3.778719 4.286165 4.994511 0.000000 4.371993 2.778604 8.024595 6.600802 3.634316 2.773647 3.090773 6.792289 2.484409 2.482968 3.835105 1.430136 4.361074 2.552872 3.817808 5.804089 2.824366 0.000000 6.400651 6.590224 4.972330 5.134445 7.094488 7.508348 5.782820 4.309758 6.625515 2.524296 1.428227 3.848507 2.478884 4.282633 3.780921 2.813137 2.939914 5.007261 0.000000 5.762627 4.109768 8.901836 7.709589 2.377936 2.386400 4.484407 7.732545 1.490452 2.825072 4.292774 2.442168 5.174684 3.805443 4.934964 6.572406 2.409387 1.395268 5.171024 0.000000 6.558303 5.233229 8.647874 7.802107 2.761834 3.655906 5.340823 7.588769 2.499352 2.474163 3.809083 2.865556 4.994910 4.318266 5.157198 6.262746 1.393638 2.466120 4.333261 1.416136 0.000000 6.373877 7.353042 2.676977 3.627238 9.290667 9.331907 6.238054 2.441773 8.640489 4.325309 2.857514 5.223991 2.486837 4.952907 3.822446 1.401831 5.201524 6.611779 2.438946 7.150170 6.571153 0.000000 6.970471 7.539894 4.090279 4.842240 8.493162 8.852904 6.577467 3.762197 8.007374 3.810895 2.466725 5.006465 2.863367 5.139845 4.301259 2.435027 4.338576 6.270900 1.398688 6.541548 5.731824 1.414151 0.000000 2.238521 3.839987 4.025152 2.040101 8.263367 7.283727 2.551885 2.757336 7.167008 3.944281 3.467916 3.465517 2.191799 2.132298 1.089269 2.796369 5.375006 4.683593 4.664505 5.895229 6.215396 4.190466 4.952610 0.000000 7.054422 6.363177 7.436472 7.130758 4.783461 5.746389 6.039103 6.585249 4.628459 2.192108 2.745970 3.470171 4.185525 4.658612 4.933113 5.112989 1.091250 3.915314 2.592793 3.390435 2.131085 5.019368 3.924646 6.010972 0.000000 4.045100 2.048341 8.542545 6.894191 3.959043 2.428586 2.782206 7.271587 2.678875 3.477696 4.728160 2.194698 5.019380 2.820054 4.197327 6.453128 3.913025 1.089011 5.985828 2.154635 3.443555 7.397360 7.192287 4.880717 5.003720 0.000000 7.195573 7.096101 6.021865 6.216685 6.645829 7.384518 6.440276 5.399346 6.367919 2.760914 2.193056 4.204577 3.474901 4.937189 4.666600 3.904229 2.602376 5.135076 1.091559 4.998997 3.922871 3.414979 2.141237 5.622936 1.889961 6.187566 0.000000 7.637163 6.220562 9.558597 8.832028 2.414779 3.973747 6.406937 8.550144 2.695112 3.473308 4.699265 3.957532 5.973812 5.410621 6.227099 7.174341 2.181331 3.442921 4.988013 2.175517 1.092399 7.342840 6.364073 7.293092 2.481489 4.325124 4.371395 0.000000 7.114918 8.284546 2.257264 3.871288 10.376509 10.415669 7.118764 2.583161 9.732639 5.417351 3.949558 6.285923 3.464737 5.915822 4.696127 2.152783 6.271962 7.685179 3.436393 8.242293 7.648910 1.092203 2.192160 4.882340 6.029051 8.444542 4.323149 8.396021 0.000000 8.064263 8.593648 4.704009 5.779621 9.088367 9.655549 7.658065 4.615398 8.726855 4.688566 3.455745 5.974689 3.957237 6.206495 5.395074 3.423610 4.974625 7.171201 2.165654 7.297920 6.342199 2.173644 1.093871 6.032288 4.351932 8.137014 2.461974 6.833359 2.524851 0.000000 0.4794248 0.1577631 0.1187021 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= 233 233 233 233 233 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 61929 LenC2= 9835 LenP2D= 32155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.92D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.94724665229 -1151.18020508949 -0.232958437196 -1151.52627539708 -0.346070307597 -1150.47863655790 1.047638839184 -1151.50317615244 -1.024539594542 -1151.60516848554 -0.101992333104 -1151.60854661929 -0.003378133747 -1151.61227633479 -0.003729715499 -1151.61269742299 -0.000421088203 -1151.61272177129 -0.000024348291 -1151.61272334465 -0.000001573369 -1151.61276391905 -0.000040574393 -1151.61273570092 0.000028218122 -1151.61276347957 -0.000027778643 -1151.61276535799 -0.000001878427 -1151.61276537890 -0.000000020908 -1151.61276541743 -0.000000038525 -1151.61276542340 -0.000000005973 -1151.61276542360 -0.000000000204 -1151.61276542366 -0.000000000060 -1151.61276542368 -0.000000000020 -1151.61276542366 0.000000000020 -1151.61276542 22 1.148762716618e+03 -6.363594972283e+03 2.227706544391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274569. IVT= 200634 IEndB= 200634 NGot= 2818572288 MDV= 2371650660 LenX= 2371650660 LenY= 2371590683 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42905768e+00 -3.52603237e+00 -9.20725394e-04 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.038883282 0.037765359 0.000007655 0.044130194 0.027737208 0.000015621 -0.052112777 -0.014414166 0.000000841 0.000105540 0.053357841 -0.000002025 0.025677010 -0.044206694 0.000021156 0.008665738 0.049463308 0.000000684 -0.004128383 -0.003629754 -0.000022768 0.004112378 -0.003660889 0.000016354 0.006403483 0.004617219 -0.000049934 0.006333906 -0.008718704 0.000006163 -0.006467963 -0.014160635 0.000023948 0.028676901 0.004570931 0.000024272 -0.004941286 0.009199135 -0.000021627 -0.042091564 -0.022428937 0.000051475 0.053205802 0.027281759 -0.000125405 -0.004497675 -0.032044143 0.000016681 0.002838978 -0.004840035 0.000008875 0.037785779 -0.023012150 -0.000072386 0.005420987 -0.011245664 -0.000019508 -0.039210527 -0.004337265 0.000016584 -0.009536288 -0.032724649 0.000017800 -0.017251296 -0.000198653 -0.000023444 0.016643760 -0.011508889 0.000019201 -0.015676950 0.005099210 0.000052497 -0.003676178 -0.003639946 -0.000001478 -0.006813707 0.015520452 0.000025494 0.005853550 -0.002330287 0.000006328 0.006086242 -0.000546615 0.000006219 -0.004932210 0.007719120 0.000002044 -0.001720164 -0.004683468 -0.000001316 0.053357841 0.018628837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.66176200106 -1151.66183001109 -0.000068010028 -1151.66182849290 0.000001518189 -1151.66182951237 -0.000001019475 -1151.66183045078 -0.000000938403 -1151.66183106040 -0.000000609620 -1151.66183106617 -0.000000005768 -1151.66183106711 -0.000000000949 -1151.66183106727 -0.000000000155 -1151.66183106731 -0.000000000037 -1151.66183106725 0.000000000059 -1151.66183107 11 1.146724911898e+03 -6.265294402853e+03 2.179922596249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274569. IVT= 200634 IEndB= 200634 NGot= 2818572288 MDV= 2371650660 LenX= 2371650660 LenY= 2371590683 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826662 -18.825237 -18.821568 -18.820165 -18.817706 -18.817326 -14.239640 -14.234143 -14.228080 -10.015002 -10.011190 -10.000172 -9.993818 -9.988988 -9.988011 -9.986306 -9.972273 -9.971704 -9.969967 -9.964401 -9.963685 -9.963304 -9.959408 -1.137474 -1.132907 -1.127522 -0.980766 -0.976174 -0.972594 -0.873508 -0.845854 -0.817211 -0.790537 -0.763828 -0.752589 -0.731698 -0.695758 -0.673056 -0.658611 -0.624091 -0.604523 -0.590605 -0.566533 -0.535526 -0.525297 -0.518602 -0.505397 -0.495571 -0.491306 -0.490343 -0.485888 -0.485412 -0.478354 -0.469359 -0.465824 -0.454724 -0.445540 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1.146724911898D+03 PT3686.600S Fri Sep 1 01:50:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H -0.165285 -0.189267 -0.173979 -0.183891 -0.189122 -0.183732 0.022432 0.027592 0.026051 0.428076 0.363066 0.231397 0.184512 0.234745 -0.780919 0.214858 -0.393657 -0.527021 -0.404238 0.416785 -0.454364 -0.404277 -0.208320 0.388590 0.243629 0.370551 0.252301 0.295321 0.303418 0.254752 0.00000 -18.81733 -14.23964 -14.23414 -14.22808 -10.01500 -10.01119 -10.00017 -9.99382 -9.98899 -9.98801 -9.98631 -9.97227 -9.97170 -9.96997 -9.96440 -9.96369 -9.96330 -9.95941 -1.13747 -1.13291 -1.12752 -0.98077 -0.97617 -0.97259 -0.87351 -0.84585 -0.81721 -0.79054 -0.76383 -0.75259 -0.73170 -0.69576 -0.67306 -0.65861 -0.62409 -0.60452 -0.59061 -0.56653 -0.53553 -0.52530 -0.51860 -0.50540 -0.49557 -0.49131 -0.49034 -0.48589 -0.48541 -0.47835 -0.46936 -0.46582 -0.45472 -0.44554 -0.43858 -0.43166 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82666 -18.82524 -18.82157 -18.82017 -18.81771 -18.81733 -14.23964 -14.23414 -14.22808 -10.01500 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13277 0.85879 0.99418 0.92816 1.10961 1.13685 1.03789 0.29214 0.31892 0.36192 1.13275 0.85881 0.99103 0.93529 0.90066 1.35314 1.03615 0.17807 0.43382 0.37266 1.13277 0.85881 0.99247 0.93215 0.91569 1.32948 1.03991 0.20443 0.41421 0.36685 1.13276 0.85880 0.99164 0.93575 1.34226 0.91000 1.03699 0.41253 0.19334 0.37119 1.13277 0.85881 0.99248 0.92924 1.21711 1.03152 1.03520 0.36485 0.26615 0.36916 1.13278 0.85879 0.99416 0.92931 1.31965 0.93108 1.03137 0.41576 0.20726 0.36185 1.15968 0.83046 0.89451 0.65205 0.94519 0.99305 0.96381 0.06029 0.17358 0.30952 1.15968 0.83046 0.89450 0.65033 0.97078 0.96738 0.96425 0.10725 0.12531 0.30977 1.15966 0.83046 0.89478 0.64680 1.00294 0.94391 0.96161 0.17725 0.04945 0.31154 1.17435 0.81371 0.75058 0.50963 0.91221 0.91705 0.76734 -0.08755 -0.24723 0.21485 1.17435 0.81372 0.75166 0.49650 0.91169 0.91962 0.76807 -0.13448 -0.16828 0.21474 1.17432 0.81378 0.74886 0.48503 0.92306 0.89937 0.78959 -0.13241 -0.28388 0.21773 1.17432 0.81375 0.74975 0.48653 0.90212 0.92832 0.78203 -0.18396 -0.17955 0.21475 1.17438 0.81373 0.75579 0.44844 0.94833 0.78134 0.83330 -0.12323 -0.11259 0.22389 1.17434 0.81380 0.75316 0.64676 0.94773 0.96681 0.70824 0.28603 0.26186 0.19322 1.17438 0.81380 0.75964 0.42539 0.86682 0.85705 0.84013 -0.13624 -0.04222 0.22342 1.17434 0.81397 0.74922 0.57397 0.92509 0.94048 0.76072 0.04646 0.12283 0.23795 1.17434 0.81384 0.75308 0.62315 0.91177 0.99062 0.71922 0.17691 0.19832 0.19429 1.17438 0.81394 0.75609 0.56205 0.94308 0.93538 0.73415 0.12860 0.10797 0.22232 1.17439 0.81386 0.76550 0.39282 0.78073 0.96099 0.83146 -0.07623 -0.30360 0.22463 1.17437 0.81397 0.75337 0.58644 0.94687 0.93479 0.73771 0.15723 0.12393 0.20871 1.17439 0.81398 0.75776 0.59936 0.98231 0.90897 0.72130 0.15400 0.09671 0.20341 1.17439 0.81406 0.75495 0.55211 0.92165 0.94870 0.74147 -0.02490 0.11762 0.22972 0.49410 0.14310 0.51861 0.24709 0.49598 0.14212 0.51806 0.23973 0.50534 0.19822 0.50390 0.19480 0.51270 0.23514 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 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H -0.171240 -0.192389 -0.186750 -0.185267 -0.197292 -0.182000 0.017864 0.020289 0.021617 0.275068 0.252408 0.364562 0.311938 0.256618 -0.751950 0.217830 -0.345021 -0.555559 -0.377948 0.435440 -0.437390 -0.412196 -0.229757 0.362804 0.234302 0.361903 0.242207 0.296446 0.301304 0.252159 0.00000 -1.27179930e+00 -3.41580904e+00 -1.13542228e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2326 -8.6821 -0.0003 9.2644 -175.0474 -132.2573 -128.7097 11.1957 0.0013 -0.0003 -29.7092 13.0808 16.6284 11.1957 0.0013 -0.0003 -106.0506 -124.3628 0.0253 -23.8143 -63.5097 -0.0139 4.5312 15.2112 0.0200 0.0162 -9537.9862 -2713.2685 -125.6280 406.5247 -0.1119 115.7051 0.1349 -0.0306 0.1412 -1731.8349 -1236.4213 -469.8416 0.0688 0.0136 2.3934 0 -1151.6618311 8.836E-9 5.574E-5 -22.0880852,9.7252616,12.3628236,8.3237007,0.0009932,-0.0001911 C01[X(C14H7N3O6)] -1.2717993 -3.415809 -0.0001135 @ 0.000061384 0.000021134 -0.000009865 -0.000060095 0.000135033 -0.000013106 0.000008834 0.000086807 -0.000025413 -0.000096811 0.000032100 -0.000024589 0.000027914 -0.000013827 -0.000017149 0.000043946 0.000065902 -0.000017116 -0.000022432 -0.000074435 0.000032170 0.000075967 -0.000095976 0.000070956 -0.000099162 -0.000050694 0.000048878 -0.000030941 0.000001359 0.000000382 -0.000008974 0.000021389 0.000001308 0.000139950 0.000034884 0.000000107 0.000101685 0.000083923 -0.000001421 -0.000155375 -0.000131883 -0.000006090 0.000087516 -0.000061977 -0.000005484 -0.000011476 -0.000149784 -0.000015446 -0.000059627 0.000081116 0.000001863 -0.000044954 -0.000063853 -0.000002165 -0.000040507 0.000022723 -0.000000580 -0.000106107 -0.000040349 -0.000012137 0.000114446 0.000069374 -0.000002816 0.000058575 0.000063486 -0.000004881 0.000033604 0.000052141 0.000002040 0.000022465 -0.000018652 0.000000397 -0.000023353 -0.000006308 -0.000000071 -0.000004168 -0.000075763 0.000000047 0.000010999 -0.000000790 -0.000000354 -0.000018123 0.000008031 0.000000267 0.000005144 -0.000007651 0.000000215 -0.000010324 0.000012539 0.000000055 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000154732 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H7N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1662999999998 0 1 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3974.inp" -scrdir="/scratch/" chk=000154732-Freq.chk nprocshared=8 mem=21GB #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 000154732 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000201 0.000059 0.001577 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.567891e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.9850513270 244 580 244 80 80 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 30 30 30 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264489 0.000000 6.156091 7.838212 0.000000 3.965332 5.848502 2.265676 0.000000 7.937308 5.998526 11.214562 10.086657 0.000000 6.408215 4.231879 10.791780 9.273566 2.281566 0.000000 1.287773 1.290356 6.561466 4.558764 6.650471 5.179742 0.000000 4.934691 6.551894 1.290607 1.289919 10.074832 9.549009 5.278977 0.000000 6.689771 4.711020 10.355715 9.061981 1.291542 1.287127 5.407196 9.164925 0.000000 4.864008 4.375628 6.199031 5.361058 5.036727 5.057064 3.887549 5.116258 4.315511 0.000000 5.019897 5.175295 4.859466 4.386476 6.470155 6.499874 4.356290 3.887257 5.783170 1.467797 0.000000 3.740439 2.936062 6.602659 5.274083 4.819557 4.203631 2.605582 5.382214 3.801628 1.450369 2.539786 0.000000 4.107401 4.868582 3.727335 2.947016 7.493603 7.133562 3.786753 2.597301 6.633450 2.520916 1.448067 2.931322 0.000000 2.396197 2.415948 5.748659 4.093927 6.154999 5.179653 1.506858 4.467446 5.037201 2.469835 2.854611 1.454885 2.466327 0.000000 2.672531 3.605549 4.366463 2.787334 7.312781 6.523577 2.424349 3.083592 6.274651 2.855285 2.477572 2.493577 1.438644 1.384070 0.000000 5.001425 6.144372 2.386497 2.418092 8.854566 8.575479 4.966671 1.500973 8.044934 3.824029 2.475418 4.374868 1.444291 3.806614 2.546049 0.000000 6.162161 5.310850 7.377747 6.741976 4.154590 4.794769 5.076465 6.385724 3.768368 1.430986 2.519092 2.473981 3.832764 3.778719 4.286164 4.994510 0.000000 4.371992 2.778603 8.024595 6.600802 3.634316 2.773647 3.090773 6.792289 2.484409 2.482968 3.835105 1.430136 4.361073 2.552872 3.817808 5.804088 2.824367 0.000000 6.400651 6.590224 4.972329 5.134445 7.094488 7.508348 5.782820 4.309757 6.625514 2.524296 1.428227 3.848507 2.478884 4.282632 3.780920 2.813136 2.939913 5.007261 0.000000 5.762628 4.109768 8.901836 7.709589 2.377936 2.386400 4.484408 7.732545 1.490452 2.825073 4.292774 2.442169 5.174684 3.805443 4.934964 6.572405 2.409387 1.395269 5.171024 0.000000 6.558303 5.233230 8.647874 7.802108 2.761834 3.655907 5.340824 7.588770 2.499351 2.474164 3.809083 2.865557 4.994910 4.318267 5.157198 6.262746 1.393638 2.466121 4.333261 1.416136 0.000000 6.373877 7.353042 2.676977 3.627238 9.290667 9.331906 6.238053 2.441773 8.640488 4.325308 2.857514 5.223990 2.486837 4.952906 3.822445 1.401831 5.201523 6.611778 2.438946 7.150170 6.571153 0.000000 6.970471 7.539894 4.090278 4.842240 8.493163 8.852904 6.577467 3.762196 8.007374 3.810895 2.466725 5.006465 2.863367 5.139845 4.301258 2.435026 4.338576 6.270900 1.398689 6.541548 5.731825 1.414150 0.000000 2.238521 3.839987 4.025152 2.040102 8.263367 7.283726 2.551884 2.757337 7.167007 3.944280 3.467917 3.465517 2.191799 2.132297 1.089269 2.796370 5.375006 4.683592 4.664505 5.895229 6.215397 4.190465 4.952610 0.000000 7.054422 6.363177 7.436471 7.130758 4.783461 5.746389 6.039103 6.585249 4.628458 2.192108 2.745969 3.470171 4.185525 4.658611 4.933112 5.112988 1.091250 3.915314 2.592793 3.390434 2.131084 5.019368 3.924646 6.010971 0.000000 4.045099 2.048340 8.542544 6.894191 3.959043 2.428586 2.782206 7.271587 2.678875 3.477696 4.728160 2.194698 5.019380 2.820054 4.197327 6.453128 3.913025 1.089011 5.985828 2.154636 3.443555 7.397359 7.192287 4.880716 5.003720 0.000000 7.195573 7.096101 6.021864 6.216686 6.645829 7.384518 6.440276 5.399346 6.367918 2.760914 2.193056 4.204577 3.474901 4.937188 4.666599 3.904228 2.602375 5.135076 1.091560 4.998996 3.922871 3.414979 2.141237 5.622935 1.889961 6.187566 0.000000 7.637163 6.220562 9.558596 8.832028 2.414779 3.973746 6.406937 8.550144 2.695111 3.473309 4.699264 3.957532 5.973812 5.410621 6.227099 7.174340 2.181331 3.442921 4.988012 2.175516 1.092399 7.342839 6.364073 7.293091 2.481489 4.325124 4.371395 0.000000 7.114919 8.284546 2.257262 3.871288 10.376510 10.415669 7.118764 2.583160 9.732639 5.417351 3.949559 6.285923 3.464737 5.915822 4.696127 2.152783 6.271962 7.685179 3.436393 8.242294 7.648910 1.092204 2.192160 4.882340 6.029051 8.444542 4.323150 8.396021 0.000000 8.064263 8.593648 4.704009 5.779622 9.088367 9.655549 7.658065 4.615397 8.726855 4.688565 3.455745 5.974688 3.957237 6.206494 5.395074 3.423609 4.974625 7.171201 2.165654 7.297920 6.342198 2.173644 1.093871 6.032289 4.351932 8.137014 2.461974 6.833359 2.524852 0.000000 C14H7N3O6 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,17,18,15,20,11,10,12,13,16,14,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s13;s10;s12;s11;s9s18;s17s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4794247 0.1577631 0.1187021 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= 11628 NPrTT= 61929 LenC2= 9835 LenP2D= 32155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.92D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.93656985640 -1151.16850696645 -0.231937110054 -1151.46277458344 -0.294267616986 -1144.39915866937 7.063615914074 -1150.67153380878 -6.272375139410 -1151.55446122992 -0.882927421149 -1151.34280709760 0.211654132328 -1151.64869864490 -0.305891547308 -1151.65986676828 -0.011168123377 -1151.66104081265 -0.001174044369 -1151.66168755455 -0.000646741898 -1151.66188926789 -0.000201713338 -1151.66189310204 -0.000003834156 -1151.66185156411 0.000041537937 -1151.66184989649 0.000001667611 -1151.66185180749 -0.000001910996 -1151.66185178863 0.000000018864 -1151.66185192219 -0.000000133564 -1151.66185192891 -0.000000006718 -1151.66185193246 -0.000000003548 -1151.66185193256 -0.000000000099 -1151.66185193258 -0.000000000024 -1151.66185193258 0.000000000000 -1151.66185193 23 1.146724692871e+03 -6.265293790524e+03 2.179922194394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274965. IVT= 201030 IEndB= 201030 NGot= 2818572288 MDV= 2371650264 LenX= 2371650264 LenY= 2371590287 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= 29890 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083127. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.41D-14 1.08D-09 XBig12= 1.61D+03 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.41D-14 1.08D-09 XBig12= 1.27D+03 8.26D+00. 90 vectors produced by pass 2 Test12= 1.41D-14 1.08D-09 XBig12= 2.36D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 1.41D-14 1.08D-09 XBig12= 4.06D-03 5.50D-03. 90 vectors produced by pass 4 Test12= 1.41D-14 1.08D-09 XBig12= 1.39D-06 1.19D-04. 35 vectors produced by pass 5 Test12= 1.41D-14 1.08D-09 XBig12= 1.94D-10 9.60D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.08D-09 XBig12= 3.15D-14 1.54D-08. 1 vectors produced by pass 7 Test12= 1.41D-14 1.08D-09 XBig12= 1.35D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 488 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.789 12.448 247.574 -0.005 -0.017 70.215 876.819 45.288 682.156 -0.057 -0.046 106.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2147.900S Fri Sep 1 01:56:24 2017 -18.82667 -18.82524 -18.82157 -18.82016 -18.81771 -18.81733 -14.23964 -14.23414 -14.22808 -10.01500 -10.01120 -10.00017 -9.99382 -9.98899 -9.98802 -9.98631 -9.97228 -9.97171 -9.96997 -9.96441 -9.96369 -9.96331 -9.95941 -1.13748 -1.13291 -1.12752 -0.98077 -0.97617 -0.97260 -0.87351 -0.84586 -0.81721 -0.79054 -0.76383 -0.75259 -0.73170 -0.69576 -0.67306 -0.65861 -0.62409 -0.60453 -0.59061 -0.56654 -0.53553 -0.52530 -0.51860 -0.50540 -0.49557 -0.49131 -0.49034 -0.48589 -0.48541 -0.47836 -0.46936 -0.46583 -0.45473 -0.44554 -0.43858 -0.43166 -0.41799 -0.41412 -0.39884 -0.38698 -0.37970 -0.36931 -0.35737 -0.34335 -0.31888 -0.30252 -0.29366 -0.28903 -0.28473 -0.28229 -0.27678 -0.27295 -0.26932 -0.26248 -0.25953 -0.25640 -0.25379 -0.17725 -0.16286 -0.14935 -0.11289 -0.10583 -0.08476 -0.05087 -0.01458 0.01730 0.02908 0.03306 0.03615 0.05797 0.08007 0.09286 0.09935 0.10305 0.10706 0.11540 0.12030 0.13240 0.13342 0.14747 0.15124 0.15918 0.16772 0.17136 0.17587 0.19205 0.19710 0.20544 0.21115 0.21453 0.21608 0.23200 0.23273 0.23994 0.24628 0.25507 0.26724 0.27077 0.27281 0.28012 0.28635 0.28823 0.29621 0.30318 0.30804 0.32099 0.32318 0.32384 0.32700 0.33084 0.33320 0.33736 0.35491 0.36121 0.36459 0.37455 0.37620 0.37903 0.38949 0.41671 0.42904 0.43863 0.44372 0.45006 0.45847 0.46249 0.47140 0.48313 0.49809 0.50716 0.51501 0.52106 0.53346 0.53558 0.54256 0.54673 0.55105 0.55610 0.56388 0.57729 0.58037 0.59502 0.59706 0.60993 0.62296 0.63610 0.65205 0.65419 0.66160 0.68184 0.68399 0.69736 0.70470 0.72220 0.72396 0.73906 0.74505 0.75680 0.77448 0.79475 0.81598 0.82353 0.85693 0.87758 0.88374 0.89433 0.90121 0.91742 0.93794 0.94933 0.95167 0.99145 1.00962 1.03186 1.04571 1.06571 1.09613 1.11516 1.13157 1.14037 1.17327 1.19167 1.21140 1.21775 1.30248 1.34176 1.35161 1.35820 1.36360 1.40433 1.43210 1.47959 1.52978 1.53965 1.61651 1.74231 1.76141 1.76771 22.17338 22.40588 22.46119 22.52239 22.54686 22.55804 22.58199 22.61670 22.65633 22.68754 22.69895 22.71992 22.73650 22.75589 31.31308 31.31942 31.33040 41.42476 41.43175 41.44757 41.53467 41.54349 41.54970 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 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H -0.171240 -0.192371 -0.186753 -0.185270 -0.197288 -0.181995 0.017880 0.020282 0.021621 0.275030 0.252284 0.364624 0.311956 0.256526 -0.752033 0.217935 -0.345057 -0.555563 -0.377900 0.435476 -0.437372 -0.412209 -0.229762 0.362817 0.234315 0.361917 0.242217 0.296453 0.301318 0.252164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N N C C C C C C C C C C C C C C -0.171240 -0.192371 -0.186753 -0.185270 -0.197288 -0.181995 0.017880 0.020282 0.021621 0.275030 0.252284 0.364624 0.311956 0.256526 -0.389216 0.217935 -0.110742 -0.193647 -0.135683 0.435476 -0.140918 -0.110891 0.022402 0.00000 -1.17652174e+00 -3.44976840e+00 -1.12487849e-04 3.71789089e+02 1.24483235e+01 2.47574262e+02 -5.10403700e-03 -1.65950591e-02 7.02154646e+01 -45.4794 -35.4085 -8.6982 -0.0014 -0.0007 0.0002 3.0220 7.2234 25.2298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.4761 -35.4051 25.2163 44.0614 62.7889 116.3192 121.6513 147.8449 155.9192 166.4390 228.3290 264.9651 273.0793 311.6701 313.3301 328.5798 367.1679 389.0256 409.7978 457.9067 461.4236 466.3990 519.4233 529.1262 549.5971 555.7039 580.1598 612.5140 616.5650 658.5309 678.7397 693.7225 714.5718 720.9066 729.3758 746.2174 752.6496 781.4870 806.1367 833.5916 853.1550 876.4110 887.1305 956.3334 966.1072 983.0845 996.1938 1000.0799 1009.6834 1019.3680 1087.7094 1098.9322 1128.7115 1167.4735 1174.3384 1181.8373 1192.6525 1205.5972 1216.2472 1251.8043 1265.2940 1305.7168 1337.4751 1359.8687 1377.8087 1386.3726 1392.6858 1403.5433 1414.2722 1446.2003 1450.3381 1489.0462 1535.0526 1575.6094 1600.5962 1613.1176 1620.8559 3159.6148 3173.2245 3185.3977 3193.1728 3196.7746 3205.7382 3214.3656 15.8926 15.8459 11.1220 10.7855 6.6170 6.2766 12.2501 4.9398 14.3807 4.8590 12.3039 10.8748 4.6100 12.0374 6.6833 8.3885 11.1235 9.9573 3.4749 8.5209 4.9772 8.0417 3.4213 6.3850 4.3569 7.3429 4.7405 8.0553 6.7929 8.9946 7.3552 7.2303 5.4645 10.2883 7.3431 3.1385 10.9152 2.0376 10.0815 1.4900 5.6494 8.1887 2.8162 1.4788 4.7940 1.4776 1.3770 1.4711 1.3723 7.3196 1.8876 2.0330 2.6216 1.5311 2.3517 6.4671 4.4138 2.4770 4.4651 1.7760 1.7551 2.3976 3.9076 5.2400 8.6973 5.8352 6.2971 4.9364 4.8557 3.0203 2.8841 4.5427 4.4283 7.5661 7.3508 7.4738 7.3471 1.0884 1.0900 1.0916 1.0962 1.0954 1.0904 1.0915 0.0194 0.0117 0.0042 0.0123 0.0154 0.0500 0.1068 0.0636 0.2060 0.0793 0.3779 0.4498 0.2026 0.6889 0.3866 0.5336 0.8835 0.8879 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