Gaussian 09 GINC-KIMIK2124 CBGUSER 000062097 EM64L-G09RevD.01 3-Jun-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 268.99556999999993 0 1 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12731.inp" -scrdir="/scratch/" chk=000062097.chk nprocshared=8 mem=31GB #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 000062097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0763 1.3665 1.4321 1.2267 1.4367 1.3835 1.0156 1.5303 1.5251 1.0972 1.0967 1.5207 1.0963 1.0958 1.0951 1.0955 1.0946 1.0945 1.0947 1.4624 1.0959 1.0959 1.2004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 115.848 123.998 118.1843 117.8174 112.5966 109.2884 109.461 109.6434 108.6699 107.0246 111.4105 109.8244 110.3786 109.1146 108.7331 107.2762 112.4298 107.41 108.9496 110.489 109.5366 107.898 110.9902 110.2589 111.0176 108.0861 108.3197 108.0618 124.5868 109.958 125.4552 109.6981 109.1995 109.1983 109.8747 109.8813 108.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 20 20 20 20 -1 -1 -2 -2 180.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9758 179.9423 179.9624 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -0.0029 179.997 -179.9989 -59.5325 59.5273 90.0044 -148.2403 -31.6122 -89.7745 31.9808 148.6088 -179.9989 0.001 -0.2192 179.7807 177.5414 56.5275 -61.551 -60.357 178.6292 60.5506 56.557 -64.4568 177.4646 61.1213 -58.8653 -177.5971 -60.7796 179.2339 60.502 -177.443 62.5704 -56.1614 60.2724 -179.9888 -60.2627 -178.2998 -58.561 61.1652 -61.5934 58.1454 177.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4193 LenP2D= 14080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.09D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00245 0.00412 0.00449 0.00548 0.01093 0.01973 0.02098 0.03467 0.03591 0.04226 0.04710 0.04729 0.04760 0.04857 0.04902 0.05436 0.05550 0.05626 0.06713 0.08347 0.08552 0.09170 0.09763 0.10663 0.10797 0.12217 0.12388 0.12943 0.13585 0.15448 0.15976 0.16008 0.16071 0.16083 0.16291 0.19713 0.21463 0.21883 0.22226 0.23029 0.23687 0.24966 0.26125 0.29547 0.30106 0.30560 0.33834 0.34023 0.34084 0.34118 0.34130 0.34166 0.34199 0.34255 0.34279 0.34332 0.34969 0.35440 0.37453 0.40523 0.45202 0.47213 0.49051 0.82639 1.06433 RFO step: Lambda=-5.80904002D-09. 1 2 3 0.00181460 0.00000203 0.00000000 0.00000101 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.81876 2.68412 2.81873 2.37902 2.78365 2.59315 1.92797 2.92024 2.92317 2.09298 2.09652 2.91780 2.09763 2.09552 2.09283 2.08576 2.09019 2.08870 2.09064 2.76424 2.09106 2.09040 2.33146 1.97720 2.12832 2.10288 2.05098 1.98901 1.91770 1.90675 1.90133 1.88247 1.86209 1.96543 1.90754 1.91056 1.91122 1.90443 1.86179 1.98485 1.89039 1.86572 1.91814 1.91690 1.88466 1.93570 1.94555 1.93757 1.88187 1.87853 1.88194 2.16113 1.90371 2.21832 1.89075 1.89916 1.90115 1.94427 1.94846 1.87918 3.17249 3.14047 3.11753 3.13562 0.00056 -3.13362 3.02716 -1.13962 0.90447 1.71721 -2.42820 -0.40134 -1.37503 0.76274 2.78960 -3.11472 0.03459 -0.02108 3.12823 3.10718 0.97896 -1.05429 -1.03676 3.11820 1.08494 1.00046 -1.12776 3.12217 1.10195 -1.02047 -3.09146 -1.04623 3.11454 1.04355 -3.06100 1.09976 -0.97123 1.03978 3.13689 -1.04782 -3.11727 -1.02015 1.07832 -1.08541 1.01170 3.11017 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 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 -0.00002 0.00004 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00009 0.00015 0.00006 -0.00008 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00005 -0.00005 -0.00009 0.00094 0.00097 0.00100 -0.00248 -0.00246 -0.00249 -0.00292 -0.00291 -0.00293 -0.00031 -0.00036 0.00012 0.00008 0.00043 0.00044 0.00044 0.00035 0.00036 0.00037 0.00036 0.00037 0.00038 0.00016 0.00023 0.00030 0.00019 0.00026 0.00032 0.00020 0.00027 0.00034 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00018 0.00018 0.00018 0.00002 0.00003 0.00004 -0.00004 -0.00007 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00004 -0.00002 0.00003 -0.00007 0.00008 0.00002 -0.00009 -0.00005 -0.00005 0.00007 -0.00021 -0.00015 -0.00196 -0.00207 -0.00204 0.00062 0.00066 0.00065 0.00066 0.00069 0.00069 0.00010 0.00015 0.00006 0.00012 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00009 -0.00016 -0.00011 -0.00005 -0.00012 -0.00007 -0.00008 -0.00015 -0.00010 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00011 0.00011 0.00001 0.00007 0.00009 -0.00008 -0.00009 0.00004 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00002 -0.00006 0.00007 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00008 -0.00006 0.00012 0.00004 -0.00012 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00001 -0.00004 -0.00003 0.00000 -0.00004 0.00005 0.00006 -0.00011 -0.00008 -0.00007 0.00012 -0.00026 -0.00024 -0.00101 -0.00110 -0.00105 -0.00186 -0.00181 -0.00184 -0.00227 -0.00221 -0.00225 -0.00022 -0.00020 0.00018 0.00019 0.00046 0.00047 0.00046 0.00036 0.00037 0.00036 0.00038 0.00039 0.00038 0.00007 0.00007 0.00018 0.00013 0.00013 0.00025 0.00012 0.00012 0.00024 0.00027 0.00027 0.00027 0.00026 0.00026 0.00026 0.00029 0.00029 0.00029 3.81877 2.68419 2.81883 2.37894 2.78357 2.59319 1.92796 2.92024 2.92320 2.09298 2.09652 2.91781 2.09762 2.09551 2.09282 2.08577 2.09019 2.08870 2.09064 2.76423 2.09106 2.09039 2.33146 1.97718 2.12831 2.10297 2.05093 1.98898 1.91769 1.90677 1.90127 1.88254 1.86209 1.96542 1.90754 1.91054 1.91122 1.90445 1.86180 1.98493 1.89033 1.86584 1.91817 1.91679 1.88461 1.93569 1.94555 1.93758 1.88188 1.87853 1.88193 2.16119 1.90365 2.21832 1.89071 1.89913 1.90116 1.94424 1.94851 1.87924 3.17238 3.14039 3.11746 3.13574 0.00031 -3.13386 3.02615 -1.14072 0.90343 1.71535 -2.43001 -0.40319 -1.37730 0.76053 2.78735 -3.11494 0.03439 -0.02091 3.12842 3.10764 0.97943 -1.05383 -1.03640 3.11856 1.08531 1.00084 -1.12738 3.12255 1.10202 -1.02040 -3.09128 -1.04609 3.11467 1.04380 -3.06088 1.09988 -0.97099 1.04005 3.13716 -1.04756 -3.11700 -1.01989 1.07858 -1.08512 1.01199 3.11046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.007480 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.130814e-08 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0208 1.4204 1.4916 1.2589 1.473 1.3722 1.0202 1.5453 1.5469 1.1076 1.1094 1.544 1.11 1.1089 1.1075 1.1037 1.1061 1.1053 1.1063 1.4628 1.1065 1.1062 1.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 113.2851 121.9438 120.4861 117.5126 113.9617 109.8759 109.2486 108.938 107.8577 106.6898 112.6107 109.2939 109.4672 109.5048 109.1156 106.6725 113.7236 108.3114 106.8979 109.9011 109.8305 107.9833 110.9076 111.4719 111.0148 107.8231 107.6316 107.8273 123.8236 109.0746 127.1002 108.3317 108.814 108.9281 111.3987 111.6388 107.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 20 20 20 -1 -1 -2 181.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9355 178.6215 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 0.0323 -179.543 173.4435 -65.2951 51.8226 98.3889 -139.1257 -22.9953 -78.7835 43.7019 159.8323 -178.4606 1.9818 -1.2079 179.2344 178.0285 56.0902 -60.4066 -59.4022 178.6595 62.1627 57.3224 -64.616 178.8873 63.1371 -58.4685 -177.1277 -59.9444 178.4499 59.7908 -175.3827 63.0117 -55.6475 59.5748 179.7305 -60.0358 -178.6063 -58.4506 61.7832 -62.1897 57.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394182 0.000000 7.402910 2.296731 0.000000 7.472402 2.252074 2.321099 0.000000 9.594156 4.428243 3.582640 2.462157 0.000000 9.468251 4.784224 4.604847 3.004999 1.530322 0.000000 8.908251 3.628774 2.904723 1.436711 1.525122 2.541940 0.000000 10.475711 6.006876 5.669937 4.418370 2.520609 1.520702 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03674 1.00378 0.78189 0.96365 1.06611 0.44015 0.67980 0.81475 0.01611 0.01687 0.01769 1.13226 0.85941 0.94553 0.86201 0.99409 1.24160 1.23381 0.15659 0.42219 0.41075 1.13245 0.85926 0.97006 0.83795 1.27273 1.06012 1.07972 0.43069 0.29696 0.32421 1.15906 0.83127 0.82079 0.67692 0.97486 1.07774 1.09050 0.12125 0.30174 0.30755 1.17427 0.81423 0.72908 0.58654 0.90597 0.86920 0.90170 0.14293 0.05641 0.15689 1.17426 0.81430 0.72665 0.58406 0.90835 0.87013 0.89872 0.16629 0.07833 0.14641 1.17426 0.81425 0.73316 0.61725 0.77856 0.94818 0.93713 0.05627 0.18931 0.18427 1.17422 0.81434 0.72671 0.67238 0.90390 0.91531 0.90418 0.18564 0.20581 0.18739 1.17442 0.81439 0.79985 0.10550 0.83011 0.83681 0.84380 0.08779 0.12382 0.11288 1.17427 0.81426 0.74922 0.60640 0.78191 0.95162 0.91768 0.04307 0.14876 0.14461 1.17447 0.81387 0.74569 0.32917 0.91195 0.84539 0.81519 -0.14079 0.01647 0.10677 1.17445 0.81411 0.69173 0.91119 0.86389 0.84813 0.83634 -0.01676 0.16618 0.26376 0.51578 0.25777 0.51750 0.28228 0.51968 0.28766 0.51920 0.26644 0.51977 0.26608 0.51498 0.22953 0.51495 0.26948 0.51591 0.26604 0.51527 0.27472 0.49475 0.18205 0.51079 0.23403 0.51072 0.23338 -0.5615 1.6723 -1.4615 2.2908 -72.5543 -88.7687 -85.0624 1.7194 3.3648 1.1251 9.5742 -6.6403 -2.9339 1.7194 3.3648 1.1251 -137.8468 -67.1344 12.3497 -48.3726 7.4299 -15.4454 -73.2955 -23.4919 -5.6337 -9.1864 -6795.8284 -977.0257 -274.4119 39.4721 6.9673 -330.2283 26.7623 114.7023 16.5151 -1306.3397 -1328.6294 -219.0552 -46.2858 27.0823 -121.2766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404926 0.000000 7.408858 2.364961 0.000000 7.542585 2.274736 2.356283 0.000000 9.799174 4.545766 3.764337 2.529068 0.000000 9.840713 4.989080 4.876820 3.122293 1.545323 0.000000 9.008539 3.682591 2.921627 1.473046 1.546876 2.592774 0.000000 10.919104 6.241229 6.011338 4.553156 2.570363 1.544034 3.964134 0.000000 6.797124 1.420374 1.258923 1.372238 3.435554 4.225969 2.488345 5.501918 0.000000 4.716724 1.491610 2.730107 3.627241 5.731939 6.308882 4.912950 7.452474 2.432569 0.000000 3.254549 2.395222 4.167668 4.665107 6.886935 7.238101 6.069016 8.376196 3.680453 1.462772 0.000000 2.020802 3.485694 5.394774 5.709693 7.960528 8.170784 7.152477 9.288585 4.841428 2.696084 1.233754 0.000000 9.572679 4.377247 3.398779 2.783135 1.107558 2.185978 2.175217 2.816546 3.280185 5.366602 6.582685 7.691206 0.000000 10.855351 5.538135 4.452753 3.452780 1.109433 2.179277 2.162452 2.791078 4.323495 6.675021 7.889982 8.991369 1.778567 0.000000 10.217853 5.456534 5.461141 3.443918 2.180298 1.110016 2.810083 2.181896 4.724864 6.869517 7.731372 8.615208 3.098752 2.538184 0.000000 8.873022 4.306944 4.666243 2.808790 2.181712 1.108902 2.845869 2.176027 3.824622 5.635603 6.421973 7.278231 2.532120 3.095346 1.779913 0.000000 9.448648 4.322052 3.827828 2.102726 2.187605 2.837320 1.107476 4.261190 3.286362 5.636664 6.675386 7.683952 3.094576 2.515442 2.601349 3.194049 0.000000 9.296552 3.931825 2.509714 2.081649 2.183907 3.535224 1.103735 4.750281 2.560678 4.924601 6.213359 7.365828 2.506549 2.463783 3.805312 3.855289 1.788719 0.000000 10.748571 6.160932 5.837767 4.740486 2.832884 2.196901 4.289661 1.106082 5.451571 7.218107 8.167002 9.095094 2.627666 3.146047 3.107598 2.540460 4.826295 4.951757 0.000000 11.118888 6.781071 6.861832 5.215167 3.534570 2.203430 4.788284 1.105293 6.217296 8.030767 8.811487 9.622589 3.829647 3.810282 2.530888 2.521254 4.959317 5.675642 1.787031 0.000000 11.890896 7.021728 6.501054 5.150358 2.838242 2.198436 4.273720 1.106318 6.126249 8.227367 9.241150 10.205120 3.184921 2.605021 2.545982 3.104087 4.462375 4.921827 1.785679 1.787270 0.000000 7.174199 2.348932 3.227871 1.020236 3.020235 3.110282 2.176150 4.571462 2.053622 3.834621 4.593645 5.489761 3.391625 3.996432 3.278475 2.549272 2.451707 2.995709 4.860291 5.034014 5.286039 0.000000 5.213015 2.124599 2.754335 3.973531 5.693565 6.310878 5.127355 7.279361 2.732191 1.106543 2.131963 3.259430 5.127857 6.620394 7.022698 5.659458 6.000115 5.096038 6.887291 7.893789 8.054781 4.291820 0.000000 5.214727 2.125798 2.570183 3.906623 6.030383 6.809552 5.037745 8.017634 2.631885 1.106190 2.134648 3.262840 5.706444 6.864718 7.312629 6.268710 5.717302 4.831140 7.823515 8.683938 8.692770 4.281633 1.786378 0.000000 1.3932781 0.1115842 0.1057114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4151 LenP2D= 13907. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.13D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -527.627338234969 -527.603701359155 0.023636875814 -527.833969518178 -0.230268159023 -527.790744107059 0.043225411119 -527.897323104924 -0.106578997865 -527.930009925850 -0.032686820926 -527.930199088680 -0.000189162830 -527.930519902540 -0.000320813860 -527.930525366947 -0.000005464407 -527.930526339973 -0.000000973026 -527.930526440739 -0.000000100766 -527.930526446928 -0.000000006188 -527.930526447653 -0.000000000726 -527.930526447673 -0.000000000020 -527.930526447674 -0.000000000002 -527.930526448 15 5.180895764087e+02 -2.485634372970e+03 8.106044464667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57666103. IVT= 83703 IEndB= 83703 NGot= 4160749568 MDV= 4104639461 LenX= 4104639461 LenY= 4104617995 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.20896367e-01 6.57952707e-01 -5.74986778e-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 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015651656 -0.010142907 0.003984603 0.007541311 0.027395648 -0.022694786 -0.006359481 -0.037449664 0.031749553 0.025932204 0.005198604 -0.002590166 -0.001293981 0.003329957 -0.001364788 -0.001995684 -0.002550898 0.002378866 -0.008266944 -0.009268590 0.003628374 -0.001748830 0.005696593 0.000396090 -0.028678456 0.020206601 -0.026984242 0.019404870 -0.003793648 0.009860528 -0.053781242 -0.031264405 0.010868359 0.071654534 0.044763750 -0.017192545 0.002251327 -0.002559951 0.005586863 -0.007472570 -0.002709414 0.000123421 -0.001520140 0.000866600 -0.008693603 0.007664007 0.001554057 -0.000480607 -0.004744315 0.000089916 -0.006598052 0.000436250 -0.006342588 0.000628993 0.001152090 -0.000713950 0.007078580 -0.001882731 0.007731094 0.000647968 -0.006957846 -0.002178812 0.000475139 0.004467501 0.002835617 -0.000654674 -0.001058034 -0.002739705 0.007788155 0.000907816 -0.007953906 0.002057972 0.071654534 0.016513483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.941874745241 -527.941905364330 -0.000030619088 -527.941905479383 -0.000000115054 -527.941905471672 0.000000007711 -527.941905546182 -0.000000074510 -527.941905548919 -0.000000002737 -527.941905548979 -0.000000000060 -527.941905548984 -0.000000000005 -527.941905548984 0.000000000000 -527.941905549 9 5.173963444599e+02 -2.461340238401e+03 7.989501633108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57666103. IVT= 83703 IEndB= 83703 NGot= 4160749568 MDV= 4104639461 LenX= 4104639461 LenY= 4104617995 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= 10585 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.801425 -18.745907 -14.031258 -10.043557 -9.982555 -9.945460 -9.938498 -9.928329 -9.898376 -9.897573 -9.885908 -1.005526 -0.925170 -0.855292 -0.732651 -0.720767 -0.696597 -0.662721 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1.190253 1.214268 1.285894 1.316817 1.373913 1.443264 1.659429 1.707719 13.391578 22.332560 22.367340 22.485750 22.576636 22.581312 22.636592 22.656404 22.796998 31.477069 41.512112 41.534019 29.116294 29.117801 22.045833 15.959485 15.959314 15.955449 15.959012 15.953783 15.959177 15.957914 15.957756 2.408339 2.756879 2.030908 1.492123 1.342959 1.106408 1.452593 1.577112 1.546279 1.528673 1.393434 1.647617 1.402506 1.214331 1.216186 1.146463 1.311373 1.204670 1.744524 1.455399 1.370720 1.179230 1.169412 2.129905 1.313876 0.880498 0.799353 1.196960 1.093349 2.242571 1.410684 1.154264 1.984120 1.852636 1.331133 1.720691 2.160652 1.597133 0.353087 0.191776 0.207832 1.296245 1.190059 1.475196 1.700234 1.452469 0.979696 1.123868 1.422781 1.275235 1.367491 1.554196 1.223867 1.421498 1.576570 1.091388 1.734440 1.490761 1.283799 1.433906 1.127634 1.502727 1.140503 1.212472 1.508332 1.348721 1.326655 1.771814 1.664868 1.344470 1.975203 1.413812 1.433702 1.565514 2.134914 1.514128 1.874425 1.706648 2.322433 1.820602 2.111178 2.127072 2.132049 2.045010 1.501817 3.168354 2.418532 2.307787 2.321381 2.129738 2.405877 1.127934 1.160746 2.477988 2.682817 2.997179 2.925999 3.068505 2.748593 2.480833 2.961539 2.937113 2.770827 2.977288 2.605666 3.029413 2.729125 2.591099 3.050893 3.104966 2.598680 2.616165 2.704778 2.836212 2.779859 2.626668 3.069752 2.731471 2.888273 3.403645 5.089515 5.281937 2.890673 57.366301 57.391237 57.414943 57.373622 57.404769 57.389257 57.371428 57.386151 80.073598 105.846831 105.845927 5.173963444599D+02 PT1374.300S Sat Jun 3 06:15:33 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.162444 -0.258242 -0.264152 -0.361694 -0.337239 -0.367489 -0.432637 -0.689881 0.270633 -0.331793 0.381838 -0.553028 0.226449 0.200219 0.192659 0.214359 0.214145 0.255496 0.215574 0.218048 0.210010 0.323201 0.255178 0.255901 0.00000 -9.94546 -9.93850 -9.92833 -9.89838 -9.89757 -9.88591 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1.65943 1.70772 13.39158 22.33256 22.36734 22.48575 22.57664 22.58131 22.63659 22.65640 22.79700 31.47707 41.51211 41.53402 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80142 -18.74591 -14.03126 -10.04356 -9.98255 -9.94546 -9.93850 -9.92833 -9.89838 -9.89757 -9.88591 -1.00553 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03515 1.01275 0.77240 0.98721 1.06674 0.40086 0.69799 0.80777 0.01546 0.01582 0.01625 1.13243 0.85927 0.95313 0.89584 0.97256 1.19926 1.23466 0.19640 0.41900 0.43651 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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 I O O N C C C C C C C C H H H H H H H H H H H H 0.171577 -0.299054 -0.288580 -0.367155 -0.327835 -0.352337 -0.403588 -0.684224 0.297101 -0.328438 0.374686 -0.545747 0.217285 0.195799 0.190789 0.200902 0.211968 0.254343 0.214382 0.217337 0.209280 0.326675 0.254213 0.260623 0.00000 -3.82557777e-01 7.31303813e-01 -4.63678360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9724 1.8588 -1.1786 2.4062 -70.1123 -89.6851 -85.1564 1.3527 2.7898 0.6875 11.5390 -8.0338 -3.5051 1.3527 2.7898 0.6875 -147.0761 -51.1104 16.8480 -60.2116 11.2311 -13.6825 -79.3959 -19.9114 -3.7156 -8.6260 -7182.1844 -919.8809 -259.3645 139.6776 3.1909 -237.6577 26.0175 125.0398 13.9000 -1405.0027 -1418.4615 -201.5665 -42.1235 32.4991 -84.4714 0 -527.9419055 5.369E-9 6.925E-6 8.5789366,-5.972956,-2.6059806,1.0057144,2.074163,0.5111564 C01 [X(C8H12I1N1O2)] -0.3825578 0.7313038 -0.4636784 @ 0.000002210 0.000001184 0.000010311 0.000000545 0.000016274 0.000010123 0.000000860 0.000004071 -0.000011579 -0.000018813 -0.000010318 -0.000026249 -0.000010948 -0.000003064 -0.000000252 0.000002293 -0.000000362 -0.000000838 0.000021130 0.000012179 -0.000000129 -0.000000468 0.000000409 0.000000859 0.000001799 -0.000012851 0.000013090 -0.000001309 -0.000012873 -0.000007224 -0.000000310 -0.000000551 0.000002031 -0.000003931 -0.000003267 0.000005848 -0.000000290 -0.000001624 -0.000001449 -0.000000589 -0.000000774 -0.000004654 0.000001729 0.000003339 0.000001163 0.000000549 0.000000179 0.000002847 0.000003854 0.000008394 -0.000000298 -0.000000432 0.000004466 -0.000004322 -0.000000976 -0.000003509 0.000000081 -0.000000537 -0.000000933 0.000002018 -0.000001180 -0.000000694 -0.000000996 0.000005591 0.000000793 -0.000000109 0.000003457 0.000001215 0.000003175 -0.000004235 -0.000001684 0.000006553 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000062097 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.99556999999993 0 1 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14197.inp" -scrdir="/scratch/" chk=000062097-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000062097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000129 0.000035 0.123040 0.034393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.0518609232 145 331 145 45 45 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 24 24 24 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 0 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404927 0.000000 7.408858 2.364960 0.000000 7.542586 2.274736 2.356282 0.000000 9.799174 4.545766 3.764337 2.529067 0.000000 9.840713 4.989079 4.876819 3.122292 1.545322 0.000000 9.008539 3.682590 2.921627 1.473045 1.546876 2.592774 0.000000 10.919105 6.241228 6.011338 4.553156 2.570363 1.544034 3.964135 0.000000 6.797124 1.420373 1.258923 1.372238 3.435554 4.225969 2.488345 5.501918 0.000000 4.716725 1.491610 2.730106 3.627241 5.731938 6.308881 4.912950 7.452474 2.432569 0.000000 3.254549 2.395223 4.167668 4.665108 6.886935 7.238101 6.069016 8.376196 3.680453 1.462773 0.000000 2.020802 3.485695 5.394774 5.709694 7.960527 8.170784 7.152477 9.288585 4.841428 2.696085 1.233754 0.000000 9.572678 4.377246 3.398778 2.783134 1.107558 2.185977 2.175217 2.816546 3.280185 5.366601 6.582685 7.691206 0.000000 10.855352 5.538135 4.452753 3.452780 1.109434 2.179277 2.162453 2.791079 4.323496 6.675021 7.889983 8.991370 1.778568 0.000000 10.217854 5.456534 5.461141 3.443918 2.180298 1.110017 2.810083 2.181896 4.724865 6.869517 7.731373 8.615209 3.098752 2.538185 0.000000 8.873022 4.306943 4.666243 2.808790 2.181712 1.108902 2.845869 2.176027 3.824623 5.635602 6.421973 7.278231 2.532121 3.095347 1.779913 0.000000 9.448648 4.322052 3.827827 2.102725 2.187604 2.837320 1.107475 4.261190 3.286362 5.636664 6.675386 7.683952 3.094575 2.515442 2.601349 3.194049 0.000000 9.296552 3.931825 2.509713 2.081648 2.183907 3.535224 1.103736 4.750281 2.560678 4.924601 6.213359 7.365828 2.506548 2.463783 3.805312 3.855290 1.788719 0.000000 10.748572 6.160932 5.837767 4.740486 2.832884 2.196901 4.289661 1.106082 5.451572 7.218107 8.167002 9.095094 2.627667 3.146047 3.107598 2.540461 4.826295 4.951757 0.000000 11.118888 6.781070 6.861831 5.215167 3.534570 2.203430 4.788284 1.105292 6.217296 8.030766 8.811487 9.622589 3.829647 3.810283 2.530888 2.521254 4.959317 5.675642 1.787031 0.000000 11.890896 7.021728 6.501054 5.150357 2.838242 2.198436 4.273720 1.106318 6.126249 8.227366 9.241150 10.205120 3.184921 2.605021 2.545982 3.104087 4.462375 4.921827 1.785679 1.787270 0.000000 7.174200 2.348932 3.227870 1.020236 3.020234 3.110282 2.176149 4.571462 2.053622 3.834621 4.593645 5.489761 3.391625 3.996432 3.278475 2.549271 2.451707 2.995709 4.860291 5.034013 5.286039 0.000000 5.213015 2.124598 2.754335 3.973531 5.693564 6.310877 5.127354 7.279360 2.732190 1.106542 2.131963 3.259430 5.127856 6.620394 7.022698 5.659457 6.000114 5.096038 6.887291 7.893788 8.054780 4.291820 0.000000 5.214727 2.125797 2.570183 3.906622 6.030382 6.809551 5.037744 8.017634 2.631885 1.106190 2.134648 3.262841 5.706444 6.864718 7.312629 6.268709 5.717301 4.831139 7.823515 8.683937 8.692770 4.281633 1.786378 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24IOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3932783 0.1115842 0.1057114 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= 4560 NPrTT= 22639 LenC2= 4151 LenP2D= 13907. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.13D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 141 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -527.654722637452 -527.590800617155 0.063922020297 -527.826668178854 -0.235867561700 -527.784559993323 0.042108185532 -527.908694405613 -0.124134412290 -527.940729230864 -0.032034825251 -527.941450477256 -0.000721246392 -527.941858831596 -0.000408354340 -527.941885767860 -0.000026936264 -527.941886615667 -0.000000847807 -527.941886767235 -0.000000151568 -527.941886776219 -0.000000008984 -527.941886777200 -0.000000000980 -527.941886777246 -0.000000000047 -527.941886777248 -0.000000000002 -527.941886777 15 5.173963578811e+02 -2.461340202158e+03 7.989500965761e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666343. IVT= 83943 IEndB= 83943 NGot= 4160749568 MDV= 4104639221 LenX= 4104639221 LenY= 4104617755 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749179 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57589720. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.00D-15 1.33D-09 XBig12= 2.41D+02 7.11D+00. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.00D-15 1.33D-09 XBig12= 9.47D+01 2.84D+00. 72 vectors produced by pass 2 Test12= 6.00D-15 1.33D-09 XBig12= 7.03D-01 3.41D-01. 72 vectors produced by pass 3 Test12= 6.00D-15 1.33D-09 XBig12= 5.99D-04 4.66D-03. 38 vectors produced by pass 4 Test12= 6.00D-15 1.33D-09 XBig12= 7.38D-08 3.30D-05. 7 vectors produced by pass 5 Test12= 6.00D-15 1.33D-09 XBig12= 1.37D-11 4.43D-07. 2 vectors produced by pass 6 Test12= 6.00D-15 1.33D-09 XBig12= 1.57D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.050 -18.903 97.424 -2.764 7.951 77.066 281.659 -55.143 165.021 -9.969 30.370 125.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570.300S Sat Jun 3 06:16:55 2017 -18.80143 -18.74591 -14.03127 -10.04357 -9.98256 -9.94546 -9.93850 -9.92833 -9.89837 -9.89757 -9.88591 -1.00553 -0.92517 -0.85530 -0.73265 -0.72076 -0.69660 -0.66272 -0.63125 -0.58481 -0.54914 -0.51871 -0.49978 -0.46481 -0.43873 -0.43426 -0.41452 -0.40352 -0.39626 -0.38788 -0.37567 -0.36521 -0.34218 -0.32492 -0.32085 -0.30647 -0.30111 -0.29830 -0.28936 -0.28793 -0.25286 -0.23872 -0.22769 -0.22618 -0.21816 -0.07959 -0.02904 -0.00813 0.00291 0.03721 0.04382 0.04397 0.05704 0.08241 0.09280 0.09882 0.10310 0.12098 0.12456 0.13970 0.14669 0.15196 0.16437 0.16927 0.18048 0.18929 0.19285 0.19515 0.20557 0.21099 0.22079 0.22548 0.24746 0.25277 0.26320 0.26916 0.27715 0.28431 0.28905 0.29794 0.30008 0.32858 0.33653 0.35056 0.35613 0.36810 0.38215 0.39831 0.41484 0.42073 0.43826 0.45492 0.46201 0.47700 0.49986 0.50696 0.52145 0.58395 0.62843 0.63561 0.69664 0.71953 0.74500 0.74504 0.76347 0.77925 0.82240 0.82890 0.84359 0.85493 0.86670 0.88170 0.90821 0.93584 0.95426 0.97589 0.99533 1.01639 1.05028 1.06411 1.07881 1.08115 1.10439 1.11438 1.12496 1.19025 1.21428 1.28589 1.31680 1.37390 1.44327 1.65944 1.70771 13.39158 22.33256 22.36733 22.48575 22.57663 22.58132 22.63659 22.65640 22.79700 31.47706 41.51211 41.53402 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.171574 -0.299024 -0.288531 -0.367248 -0.327830 -0.352299 -0.403352 -0.684092 0.297006 -0.328435 0.374693 -0.545744 0.217269 0.195769 0.190756 0.200874 0.211914 0.254284 0.214342 0.217309 0.209240 0.326688 0.254214 0.260623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.171574 -0.299024 -0.288531 -0.040560 0.085208 0.039330 0.062846 -0.043201 0.297006 0.186402 0.374693 -0.545744 0.00000 2.84127472e-01 7.91459038e-01 4.34795179e-01 1.93050450e+02 -1.89025126e+01 9.74239533e+01 -2.76445607e+00 7.95051057e+00 7.70659327e+01 -20.0217 -7.4324 -0.0004 0.0001 0.0004 1.8568 2.4142 14.0258 25.7416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3364 13.9791 24.2020 56.8279 61.8731 99.1954 133.0737 148.9528 157.7488 206.1983 215.2278 228.1098 285.5573 308.1793 329.5911 373.9491 468.1668 503.5373 521.9102 565.2558 676.3380 694.8893 737.8394 812.6967 841.4603 878.8333 916.2220 970.1942 973.6168 989.2294 1051.4943 1059.0269 1108.8265 1122.0888 1137.2883 1191.7659 1194.7161 1228.9869 1263.3839 1286.5516 1311.2178 1342.9958 1350.7176 1367.7703 1390.9876 1455.6929 1457.5077 1458.6310 1472.5350 1476.3431 1484.5567 1491.7304 1673.1881 2238.8480 2961.0720 2974.1613 2976.7371 2993.9290 2995.4420 3007.0246 3043.3922 3048.2331 3070.9196 3074.5871 3076.1537 3574.9100 3.9154 4.7186 3.7002 2.4092 3.8761 3.6819 4.7675 3.3717 5.5355 4.9431 1.4319 2.7805 2.7742 4.1564 5.7149 4.5337 3.6407 4.0000 3.3354 1.2458 4.6540 10.3798 1.2086 1.9835 1.9435 3.4430 2.3391 1.5994 1.6121 2.9068 2.8856 4.3525 3.3773 2.3198 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