Gaussian 09 GINC-KIMIK2132 CBGUSER 000035589 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.94919999999985 0 1 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15958.inp" -scrdir="/scratch/" chk=000035589.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 000035589 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 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 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 (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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 19 19 19 18 18 18 17 16 19 10 13 10 16 13 16 10 11 12 14 20 15 21 18 17 22 17 23 24 25 26 1.8105 1.8085 1.8098 1.7208 1.3754 1.4203 1.3395 1.3429 1.3395 1.3428 1.3427 1.3427 1.4469 1.3948 1.3949 1.3949 1.0874 1.3949 1.0873 1.4911 1.3949 1.087 1.395 1.087 1.0953 1.0942 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 13 10 10 11 6 6 7 9 9 14 9 9 15 6 6 8 11 11 17 12 12 17 5 5 7 4 4 14 1 1 1 2 2 3 5 5 5 24 24 25 5 6 7 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 18 18 18 19 19 19 19 19 19 19 13 16 16 11 12 12 7 9 9 14 20 20 15 21 21 8 18 18 17 22 22 17 23 23 7 8 8 14 15 15 2 3 13 3 13 13 24 25 26 25 26 26 116.5579 113.0792 113.0825 113.3707 119.9947 120.0017 120.0036 127.1967 116.4045 116.3988 119.9962 121.7558 118.2456 120.0038 121.7621 118.2311 126.6349 116.6729 116.6922 120.0044 119.212 120.7835 119.994 119.2123 120.7936 116.6772 116.6867 126.636 120.035 119.967 119.998 105.574 107.8795 110.8269 105.7859 115.7297 110.6068 111.0849 107.9433 111.0928 107.8645 110.8273 107.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 13 13 10 10 16 16 10 10 16 16 13 13 11 11 12 12 10 10 12 12 10 10 11 11 9 9 20 20 9 9 21 21 6 6 6 8 8 8 11 11 22 22 12 12 23 23 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 19 19 19 10 10 13 13 10 10 16 16 13 13 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 7 8 24 25 26 7 9 8 18 6 9 5 8 6 18 5 7 6 7 6 7 14 20 14 20 15 21 15 21 17 22 17 22 17 23 17 23 1 2 3 1 2 3 4 15 4 15 4 14 4 14 -179.9961 0.0438 -61.9534 179.9834 61.9057 0.0021 179.9678 -0.011 -179.9555 -0.0045 -179.9703 -179.9392 0.0164 0.0207 179.9652 179.9319 -0.0237 30.0001 -150.0304 -149.9733 29.9963 -179.9567 0.6239 0.0166 -179.4028 179.9588 0.5949 -0.0145 -179.3784 -0.0212 -179.8731 179.4184 -0.4335 0.0169 -179.8642 179.4031 -0.478 60.002 -179.8533 -59.5996 -119.9481 0.1965 120.4502 -179.9754 0.0236 -0.1259 179.8732 179.9776 -0.0215 -0.1432 179.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51137 LenC2= 8486 LenP2D= 26123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00621 0.00951 0.01902 0.02015 0.02022 0.02112 0.02151 0.02156 0.02156 0.02157 0.02160 0.02162 0.02176 0.02340 0.02462 0.02508 0.04162 0.05931 0.09549 0.10382 0.10849 0.12904 0.13461 0.15136 0.15996 0.16000 0.16000 0.16057 0.16099 0.18473 0.19614 0.21996 0.23037 0.23361 0.23828 0.24714 0.24890 0.24990 0.25000 0.25009 0.25084 0.25125 0.25398 0.25719 0.27055 0.29362 0.31478 0.32162 0.34211 0.34300 0.34472 0.35121 0.35148 0.35165 0.35321 0.37312 0.40217 0.40994 0.42303 0.42600 0.45996 0.46467 0.46519 0.47888 0.50070 0.52181 0.54670 0.56049 0.57019 0.57682 0.60215 RFO step: Lambda=-1.25396976D-07. 1 2 0.00134463 0.00000079 0.00000044 0.00000002 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 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 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 3.51490 3.48632 3.53509 3.43608 2.57665 2.80942 2.61144 2.55711 2.59098 2.56871 2.56612 2.59464 2.78754 2.68624 2.68597 2.66114 2.06667 2.66033 2.06686 2.90273 2.66605 2.06631 2.66693 2.06629 2.08237 2.07571 2.08236 2.04758 2.01498 2.01241 1.98836 2.09719 2.09640 2.08960 2.15564 2.05962 2.06793 2.10079 2.07442 2.10798 2.10092 2.07393 2.10833 2.20016 2.02376 2.05904 2.07156 2.10960 2.10202 2.07165 2.11003 2.10150 2.01477 2.07360 2.19482 2.07595 2.07539 2.13185 1.89757 1.90045 1.91562 1.89768 1.96688 1.88462 1.92502 1.81243 1.92489 1.94555 1.90867 1.94581 -3.14137 -0.00014 -1.05726 3.13949 1.05281 0.00024 3.14146 0.00463 3.12264 -0.00368 3.13828 -3.13903 0.00296 -0.00526 -3.12285 -3.14001 0.00117 -0.00114 3.14010 3.14046 -0.00148 3.14075 -0.00079 -0.00085 3.14079 -3.14077 0.00060 0.00083 -3.14099 0.00021 3.14154 -3.14143 -0.00010 -0.00017 3.14112 -3.14154 -0.00024 0.89734 3.01486 -1.17205 -2.26584 -0.14832 1.94796 -3.14125 0.00047 0.00060 -3.14087 3.14123 -0.00048 -0.00006 3.14140 -0.00001 -0.00004 0.00003 0.00009 -0.00008 0.00004 0.00005 -0.00004 0.00004 -0.00003 -0.00004 0.00006 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00007 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00038 -0.00017 -0.00031 0.00039 -0.00016 0.00015 0.00006 -0.00006 0.00009 -0.00007 -0.00010 0.00015 -0.00011 0.00005 0.00006 -0.00004 -0.00001 -0.00005 -0.00002 0.00010 -0.00006 -0.00003 -0.00007 -0.00004 -0.00001 -0.00008 0.00000 -0.00020 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00015 0.00017 -0.00001 -0.00017 0.00018 0.00004 -0.00007 0.00004 -0.00010 0.00013 -0.00003 -0.00010 0.00013 -0.00003 0.00005 -0.00005 0.00000 -0.00008 -0.00011 0.00019 -0.00027 -0.00001 -0.00029 0.00008 0.00006 0.00044 -0.00004 -0.00015 -0.00013 0.00018 0.00002 0.00011 0.00017 -0.00014 0.00115 0.00104 0.00106 -0.00002 -0.00038 0.00004 0.00054 -0.00007 0.00029 -0.00018 0.00016 0.00004 -0.00048 0.00021 -0.00014 -0.00157 -0.00192 -0.00148 -0.00183 0.00010 0.00026 0.00001 0.00017 -0.00005 0.00019 0.00004 0.00028 -0.00005 0.00009 -0.00021 -0.00007 -0.00005 0.00016 -0.00030 -0.00009 0.00216 0.00165 0.00209 0.00263 0.00212 0.00255 -0.00001 0.00004 -0.00015 -0.00010 0.00006 0.00001 -0.00015 -0.00020 -0.00035 -0.00004 0.00038 0.00014 -0.00001 0.00015 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00003 0.00022 -0.00008 0.00004 -0.00022 -0.00011 -0.00005 0.00001 0.00002 0.00004 0.00008 0.00001 -0.00007 -0.00120 -0.00114 -0.00121 0.00021 -0.00003 -0.00014 -0.00014 -0.00011 0.00013 -0.00016 -0.00008 -0.00003 -0.00002 0.00023 0.00014 0.00013 -0.00009 0.00019 -0.00003 0.00004 0.00000 -0.00002 -0.00005 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00133 -0.00107 -0.00129 -0.00134 -0.00108 -0.00129 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00003 -0.00021 0.00006 0.00053 -0.00017 0.00030 0.00009 -0.00008 0.00006 -0.00005 -0.00011 0.00015 -0.00011 0.00005 0.00006 -0.00004 -0.00002 -0.00005 -0.00002 0.00011 -0.00008 -0.00004 -0.00009 -0.00005 -0.00002 -0.00009 -0.00002 -0.00024 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00017 0.00019 -0.00001 -0.00019 0.00021 0.00005 -0.00009 0.00005 -0.00013 0.00015 -0.00002 -0.00013 0.00015 -0.00002 0.00004 -0.00002 -0.00002 -0.00011 -0.00014 0.00026 -0.00021 -0.00005 -0.00007 0.00000 0.00010 0.00022 -0.00015 -0.00020 -0.00013 0.00020 0.00007 0.00019 0.00018 -0.00021 -0.00005 -0.00010 -0.00015 0.00019 -0.00041 -0.00010 0.00041 -0.00018 0.00042 -0.00034 0.00008 0.00001 -0.00050 0.00044 0.00000 -0.00144 -0.00201 -0.00130 -0.00186 0.00014 0.00027 0.00000 0.00012 -0.00008 0.00017 0.00007 0.00031 -0.00006 0.00009 -0.00018 -0.00004 -0.00008 0.00019 -0.00032 -0.00006 0.00083 0.00058 0.00080 0.00129 0.00104 0.00126 -0.00002 0.00005 -0.00017 -0.00009 0.00009 0.00001 -0.00017 -0.00025 3.51494 3.48610 3.53516 3.43661 2.57648 2.80972 2.61153 2.55704 2.59104 2.56866 2.56601 2.59479 2.78743 2.68629 2.68603 2.66110 2.06665 2.66029 2.06684 2.90284 2.66598 2.06627 2.66684 2.06624 2.08235 2.07562 2.08234 2.04734 2.01496 2.01239 1.98837 2.09719 2.09636 2.08964 2.15563 2.05966 2.06790 2.10077 2.07425 2.10817 2.10091 2.07374 2.10853 2.20021 2.02367 2.05909 2.07143 2.10976 2.10200 2.07151 2.11019 2.10148 2.01481 2.07358 2.19480 2.07583 2.07525 2.13210 1.89736 1.90040 1.91556 1.89768 1.96698 1.88484 1.92487 1.81223 1.92477 1.94574 1.90874 1.94600 -3.14119 -0.00035 -1.05732 3.13939 1.05266 0.00042 3.14105 0.00453 3.12305 -0.00386 3.13870 -3.13938 0.00304 -0.00525 -3.12335 -3.13957 0.00117 -0.00258 3.13809 3.13916 -0.00334 3.14090 -0.00053 -0.00085 3.14091 -3.14085 0.00077 0.00090 -3.14067 0.00015 -3.14156 3.14157 -0.00014 -0.00025 3.14131 3.14132 -0.00031 0.89817 3.01544 -1.17126 -2.26454 -0.14728 1.94921 -3.14127 0.00052 0.00044 -3.14096 3.14132 -0.00047 -0.00023 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.005551 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949627e-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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 19 19 19 18 18 18 17 16 19 10 13 10 16 13 16 10 11 12 14 20 15 21 18 17 22 17 23 24 25 26 1.86 1.8449 1.8707 1.8183 1.3635 1.4867 1.3819 1.3532 1.3711 1.3593 1.3579 1.373 1.4751 1.4215 1.4214 1.4082 1.0936 1.4078 1.0937 1.5361 1.4108 1.0934 1.4113 1.0934 1.1019 1.0984 1.1019 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 16 10 10 13 10 10 11 6 6 7 9 9 14 9 9 15 6 6 8 11 11 17 12 12 17 5 5 7 4 4 14 1 1 1 2 2 3 5 5 5 24 24 25 5 6 7 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 18 18 18 19 19 19 19 19 19 19 13 16 16 11 12 12 7 9 9 14 20 20 15 21 21 8 18 18 17 22 22 17 23 23 7 8 8 14 15 15 2 3 13 3 13 13 24 25 26 25 26 26 117.3177 115.4498 115.3025 113.9247 120.16 120.1149 119.7251 123.5089 118.0075 118.4836 120.3662 118.8555 120.7782 120.3741 118.8275 120.7984 126.0596 115.9528 117.9745 118.6919 120.8714 120.4367 118.6968 120.8961 120.4072 115.4378 118.8085 125.7537 118.943 118.9111 122.1459 108.7226 108.8877 109.7571 108.7288 112.694 107.9809 110.2957 103.8446 110.2882 111.4716 109.3587 111.4866 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 19 19 16 16 16 13 13 10 10 16 16 10 10 16 16 13 13 11 11 12 12 10 10 12 12 10 10 11 11 9 9 20 20 9 9 21 21 6 6 6 8 8 8 11 11 22 22 12 12 23 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 16 16 19 19 19 10 10 13 13 10 10 16 16 13 13 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 7 8 24 25 26 7 9 8 18 6 9 5 8 6 18 5 7 6 7 6 7 14 20 14 20 15 21 15 21 17 22 17 22 17 23 17 23 1 2 3 1 2 3 4 15 4 15 4 14 4 -179.9871 -0.0082 -60.5766 179.8795 60.3217 0.0136 179.9925 0.2651 178.9141 -0.2109 179.8103 -179.8533 0.1695 -0.3014 -178.926 -179.9093 0.0673 -0.0653 179.9147 179.9351 -0.085 179.9518 -0.0454 -0.0485 179.9542 -179.9529 0.0344 0.0475 -179.9652 0.0119 -180.0031 180.0091 -0.0059 -0.0099 179.973 180.0031 -0.014 51.4138 172.7385 -67.1538 -129.8228 -8.4981 111.6096 -179.9805 0.0267 0.0345 -179.9583 179.9794 -0.0277 -0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.94919999999985 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882132 0.000000 2.926688 2.885622 0.000000 9.019566 10.688423 9.008865 0.000000 5.902483 4.954991 5.902608 8.887620 0.000000 3.125296 4.036379 3.116063 6.662113 4.056483 0.000000 5.103923 5.218171 5.099247 6.662093 2.313668 2.399660 0.000000 3.718303 2.911171 3.718595 8.631195 2.313703 2.399578 2.399499 0.000000 5.242375 6.354747 5.232699 4.510593 4.682043 2.368941 2.368868 4.120602 0.000000 4.338141 5.030857 4.330274 5.957526 3.497908 1.339546 1.339546 2.673669 1.446933 0.000000 5.411606 6.769924 5.062606 4.000306 5.863875 2.809924 3.594001 4.967272 1.394822 2.461104 0.000000 6.319530 7.441238 6.584840 3.999637 4.970508 3.593997 2.809981 4.966991 1.394913 2.461269 2.416026 0.000000 2.724140 2.799118 2.719981 7.973125 3.503374 1.342865 2.681071 1.342705 3.564406 2.237847 4.125796 4.660072 0.000000 6.598568 8.140680 6.313331 2.703676 7.045200 4.181430 4.744211 6.329363 2.415940 3.739649 1.394919 2.789734 5.509176 0.000000 7.361600 8.706988 7.588768 2.702805 6.321054 4.744070 4.181736 6.329174 2.416100 3.739822 2.789934 1.394905 5.919945 2.416114 0.000000 4.759022 4.250123 4.757584 7.973045 1.375380 2.681104 1.342783 1.342684 3.564313 2.237822 4.660187 4.125599 2.244090 5.920121 5.509198 0.000000 7.483094 9.014523 7.472495 1.720786 7.240198 4.978978 4.979240 6.910409 2.789808 4.236741 2.416136 2.416042 6.274033 1.394933 1.394983 6.274167 0.000000 1.810525 1.808459 1.809830 8.969973 4.726962 2.413339 4.172134 2.413456 4.782269 3.607731 5.052365 5.968346 1.491064 6.397949 7.143487 3.613195 7.327087 0.000000 6.073348 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97488 1.01078 1.09505 0.90694 1.80342 1.79667 1.78713 0.22694 0.22768 0.22868 0.93578 0.84759 0.72380 0.92122 0.81159 0.57833 0.74387 1.22397 0.97497 1.01035 1.09684 0.89662 1.78061 1.80318 1.80344 0.22940 0.22687 0.22703 0.63900 0.93362 0.93507 0.46982 0.90720 0.93372 0.74387 1.22397 0.97484 1.01085 1.09446 0.90684 1.80333 1.79429 1.78964 0.22699 0.22795 0.22840 0.93423 0.81635 0.75669 0.92242 0.76420 0.62904 0.74382 1.22404 0.97442 1.00981 1.08941 0.92264 1.78341 1.80308 1.80240 0.22820 0.22694 0.22739 0.68503 0.93171 0.91860 0.52371 0.94061 0.95316 1.13229 0.85937 0.95130 0.86165 1.06700 1.11480 1.27096 0.17607 0.29364 0.45003 1.15972 0.83020 0.89332 0.72958 0.96126 1.12391 0.87062 -0.09471 0.21407 0.26891 1.15971 0.83022 0.89303 0.73136 1.00957 1.07102 0.87488 0.01310 0.11507 0.27067 1.15968 0.83027 0.89035 0.71575 1.15276 0.93101 0.88330 0.24585 -0.07999 0.30053 1.17425 0.81376 0.75747 0.42001 0.91022 0.91724 0.82875 -0.09708 -0.15799 0.10944 1.17435 0.81384 0.78812 0.31153 0.96755 0.87369 0.74978 -0.03235 0.18802 0.22245 1.17436 0.81394 0.75613 0.54939 0.93714 0.90101 0.78840 0.06926 0.14508 0.20853 1.17436 0.81394 0.75648 0.54543 0.92645 0.91148 0.78857 0.04246 0.17414 0.20615 1.17435 0.81407 0.78152 0.22785 0.90238 0.89750 0.77595 -0.00660 -0.08602 0.20786 1.17434 0.81403 0.75210 0.50989 0.92367 0.90633 0.80640 -0.01666 0.14125 0.19485 1.17434 0.81403 0.75212 0.51021 0.93592 0.89373 0.80660 0.04524 0.07696 0.19706 1.17433 0.81416 0.78897 0.24170 0.91022 0.83542 0.79967 0.16912 0.09541 0.17254 1.17439 0.81395 0.75725 0.60272 0.80405 0.94093 0.85054 -0.05897 0.07814 0.20137 1.17461 0.81362 0.68946 1.20354 0.82770 0.86536 0.78848 0.20371 0.21278 0.15995 1.17426 0.81431 0.75283 0.65678 0.69110 0.99165 0.98948 0.04853 0.20315 0.20083 0.51397 0.21262 0.51398 0.21250 0.51531 0.22454 0.51535 0.22467 0.51336 0.24449 0.51523 0.24218 0.51345 0.24451 -0.7959 1.6991 -0.0705 1.8776 -134.8569 -135.7043 -134.4103 -10.6990 1.1897 4.6528 0.1336 -0.7138 0.5802 -10.6990 1.1897 4.6528 25.6413 146.4319 -7.8561 21.1443 104.3116 -2.0410 22.4588 45.5919 -3.3503 14.0545 -9007.0856 -2589.9101 -510.3322 -451.1490 47.0595 -430.0772 29.6828 18.6155 4.5021 -1751.4618 -1569.7211 -497.3059 40.7487 12.5140 -100.4922 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 0 331.94919999999985 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.011001 0.000000 3.035100 3.019825 0.000000 9.033220 10.909691 9.276363 0.000000 6.110548 5.033338 5.890922 9.064755 0.000000 3.080408 4.068364 3.207215 6.856360 4.079245 0.000000 5.190451 5.271795 5.129690 6.857732 2.301966 2.425201 0.000000 3.878325 2.935935 3.706928 8.847892 2.355556 2.416248 2.431858 0.000000 5.232426 6.470765 5.370547 4.622463 4.748341 2.449507 2.446403 4.225472 0.000000 4.367923 5.123417 4.425211 6.097564 3.537087 1.381914 1.371088 2.750420 1.475102 0.000000 5.059299 6.839089 5.315645 4.097711 6.016552 2.838227 3.742838 5.083640 1.421495 2.510687 0.000000 6.583331 7.631008 6.673762 4.097374 4.974898 3.748328 2.842231 5.095953 1.421352 2.509997 2.458561 0.000000 2.784004 2.819521 2.762798 8.181268 3.548871 1.353167 2.721465 1.357932 3.664205 2.312545 4.190605 4.822434 0.000000 6.290464 8.230858 6.568376 2.789169 7.203285 4.246440 4.901438 6.461460 2.455117 3.803288 1.408214 2.838211 5.598730 0.000000 7.575723 8.902402 7.713465 2.789104 6.354500 4.904203 4.250010 6.470798 2.454720 3.802461 2.838093 1.407787 6.087894 2.469998 0.000000 4.920759 4.302493 4.766815 8.186628 1.363505 2.716044 1.359303 1.373025 3.664658 2.306661 4.817348 4.200515 2.289410 6.086359 5.608106 0.000000 7.427479 9.141785 7.645066 1.818295 7.322554 5.077221 5.077979 7.029606 2.804168 4.279269 2.425101 2.425195 6.386378 1.410814 1.411279 6.390812 0.000000 1.860006 1.844879 1.870691 9.181728 4.836378 2.451490 4.257186 2.481999 4.900286 3.710960 5.087002 6.181134 1.536059 6.458591 7.354892 3.710081 7.448945 0.000000 6.396009 4.647989 6.107334 10.500861 1.486680 4.959994 3.661878 2.709978 6.074888 4.741691 7.252338 6.427285 4.067120 8.512959 7.818260 2.435144 8.735730 5.006671 0.000000 4.186075 6.188836 4.514141 4.969639 6.212676 2.464254 4.070368 4.871425 2.171909 2.709077 1.093634 3.442322 3.764206 2.180657 3.931533 4.908792 3.425945 4.373740 7.297806 0.000000 6.985133 7.647980 7.005032 4.969489 4.291150 4.078561 2.472416 4.893570 2.171555 2.707550 3.442240 1.093733 4.919540 3.931744 2.180566 3.780027 3.426313 6.391703 5.775838 4.333086 0.000000 6.528671 8.716139 6.864344 2.917650 8.170983 4.898018 5.877919 7.231607 3.451367 4.689839 2.181484 3.931558 6.239027 1.093444 3.456069 6.995820 2.179216 6.897269 9.430927 2.528905 5.025150 0.000000 8.603910 9.810723 8.714055 2.916809 6.819043 5.882054 4.904304 7.246802 3.451123 4.689049 3.931423 2.181350 7.000191 3.455780 1.093433 6.252588 2.179311 8.330122 8.304500 5.024924 2.529257 4.351343 0.000000 6.320627 4.254371 5.567177 10.801390 2.135646 4.977986 4.011563 2.683397 6.317269 4.939788 7.406587 6.790226 3.973410 8.704082 8.183114 2.743880 9.021001 4.725590 1.101941 7.357897 6.221735 9.574604 8.728284 0.000000 7.471208 5.690822 7.169664 11.055029 2.048965 5.938614 4.350794 3.778132 6.797191 5.561880 8.056683 6.957707 5.128655 9.252202 8.307792 3.291037 9.339054 6.104860 1.098419 8.199799 6.176513 10.217127 8.670857 1.818489 0.000000 5.928374 4.164723 6.081783 10.804309 2.135549 4.975691 4.010150 2.679685 6.317631 4.938786 7.406582 6.791935 3.968832 8.705079 8.185598 2.741996 9.023135 4.730169 1.101937 7.356726 6.223701 9.575322 8.731530 1.798209 1.818648 0.000000 0.4186631 0.1249120 0.1025595 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= 218 218 219 219 219 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51137 LenC2= 8417 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2501.54586630844 -2501.04372033267 0.502145975774 -2501.68730208535 -0.643581752689 -2501.76903155753 -0.081729472177 -2501.83383474051 -0.064803182981 -2501.84314101726 -0.009306276748 -2501.84490609794 -0.001765080680 -2501.84523405492 -0.000327956976 -2501.84528491188 -0.000050856964 -2501.84529413018 -0.000009218299 -2501.84529671957 -0.000002589389 -2501.84566809129 -0.000371371719 -2501.84566842135 -0.000000330063 -2501.84566801362 0.000000407726 -2501.84566874446 -0.000000730832 -2501.84566877036 -0.000000025900 -2501.84566877133 -0.000000000976 -2501.84566877137 -0.000000000034 -2501.84566877142 -0.000000000053 -2501.84566877 19 2.495117535391e+03 -9.663791191035e+03 2.792532716467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907463. IVT= 188994 IEndB= 188994 NGot= 4160749568 MDV= 3769498014 LenX= 3769498014 LenY= 3769441877 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13112005e-01 6.68482438e-01 -2.77310277e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011264483 -0.009977747 0.023802039 -0.020458340 0.015001339 -0.001248979 0.010943085 -0.013318465 -0.022920476 0.043415190 -0.006003800 0.000261688 0.037161856 -0.002880270 0.000162634 -0.018248471 -0.020211360 -0.000940394 -0.008128783 0.022580665 0.000284570 -0.011239281 -0.008291685 0.000721218 -0.002677624 0.000725990 -0.000099146 0.036171646 0.001189864 0.000300209 0.005526736 -0.013768260 -0.004781793 0.009194718 0.011362777 0.005140947 -0.009704806 -0.003637378 -0.000500346 0.000580747 -0.011793447 -0.006464274 0.003384091 0.011385332 0.006304685 -0.009943211 0.035132095 -0.001179571 -0.026781835 0.003651251 -0.000171825 -0.013037153 -0.014702204 0.001529183 -0.031697672 0.008539304 -0.000526934 -0.005978167 -0.001138707 0.000450324 -0.005564033 0.002631781 -0.000527770 0.003810953 -0.003516627 -0.001849132 0.004579876 0.002351365 0.001910674 -0.003978894 -0.005805871 -0.001393029 0.005367669 0.006174438 -0.000377933 -0.003962782 -0.005680381 0.002113432 0.043415190 0.013005781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2501.87161060025 -2501.87163570599 -0.000025105744 -2501.87163592276 -0.000000216761 -2501.87163599404 -0.000000071290 -2501.87163604628 -0.000000052234 -2501.87163605067 -0.000000004395 -2501.87163605099 -0.000000000317 -2501.87163605102 -0.000000000030 -2501.87163605100 0.000000000019 -2501.87163605 9 2.493747670806e+03 -9.587765899207e+03 2.755508904224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907463. IVT= 188994 IEndB= 188994 NGot= 4160749568 MDV= 3769498014 LenX= 3769498014 LenY= 3769441877 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730264 -100.729285 -100.729127 -100.717307 -18.835566 -14.047190 -14.040379 -14.039990 -10.092127 -10.061825 -10.033901 -10.020062 -9.987880 -9.968415 -9.944646 -9.937038 -9.936840 -9.934670 -9.934558 -9.208981 -9.207890 -9.207675 -9.196318 -7.035915 -7.034775 -7.034479 -7.022037 -7.020645 -7.020131 -7.019634 -7.019414 -7.019143 -7.019077 -7.008538 -7.007849 -1.033165 -0.970742 -0.884687 -0.861452 -0.846667 -0.826622 -0.781008 -0.770060 -0.769302 -0.713797 -0.708051 -0.687197 -0.673526 -0.620831 -0.585724 -0.576061 -0.551609 -0.539554 -0.510829 -0.481411 -0.465935 -0.459297 -0.440053 -0.436720 -0.431671 -0.424415 -0.412610 -0.411161 -0.402896 -0.401271 -0.372580 -0.351116 -0.348054 -0.345274 -0.337957 -0.333934 -0.326298 -0.309631 -0.308071 -0.297283 -0.296644 -0.286803 -0.283071 -0.281620 -0.271227 -0.265428 -0.255372 -0.245576 -0.243646 -0.237068 -0.129943 -0.112183 -0.096155 -0.064055 -0.051432 -0.047176 -0.025517 -0.023059 0.021136 0.038806 0.077488 0.091465 0.093704 0.115954 0.125768 0.133847 0.136333 0.151038 0.154958 0.158575 0.158811 0.173361 0.187806 0.191319 0.199528 0.209934 0.222746 0.234174 0.235858 0.253911 0.260628 0.266846 0.277506 0.284545 0.290969 0.297032 0.302832 0.307495 0.311213 0.317580 0.324197 0.333820 0.340098 0.350661 0.362293 0.363500 0.368412 0.378796 0.380719 0.382161 0.397545 0.398240 0.410676 0.422101 0.441584 0.443969 0.459046 0.467171 0.487068 0.500382 0.515531 0.524548 0.532499 0.543771 0.564851 0.581100 0.586653 0.603459 0.608285 0.613608 0.630616 0.634940 0.649676 0.656309 0.671978 0.678103 0.685683 0.691893 0.703807 0.713912 0.721901 0.732868 0.749240 0.759211 0.770572 0.776244 0.785500 0.819003 0.829019 0.845395 0.854172 0.866345 0.895665 0.927150 0.932470 0.956659 0.961409 0.979833 1.019455 1.038230 1.044222 1.061320 1.073170 1.082598 1.093202 1.097935 1.175348 1.196609 1.212788 1.235147 1.337714 1.362364 1.432344 1.448460 1.486689 1.703266 5.843729 5.846908 5.860712 5.870042 5.879325 5.880706 5.890592 5.892549 5.893617 5.894513 5.895991 5.903457 8.607776 8.682315 8.732362 8.799188 22.272825 22.395059 22.407882 22.459351 22.496252 22.509507 22.548520 22.561525 22.663164 22.680621 22.755202 31.449407 31.511313 31.544098 41.492258 217.487148 217.560331 217.617795 217.701598 137.016876 137.016925 137.016935 137.016870 29.115742 22.044321 22.044086 22.044173 15.960935 15.956031 15.955273 15.954961 15.956560 15.958165 15.953051 15.954392 15.954510 15.954098 15.954338 21.398303 21.398392 21.398475 21.398097 20.477940 20.478183 20.478403 20.479089 20.498045 20.498746 20.498069 20.498145 20.498732 20.498602 20.497347 20.497789 2.376340 1.978169 2.048412 2.172717 2.321178 1.908966 2.255349 3.121853 3.150837 1.989626 1.631659 1.834336 2.083915 1.947826 1.674357 2.023834 1.793851 1.739255 1.664149 1.568049 1.355391 1.749635 1.756996 1.739173 1.560826 1.951777 1.347188 1.486019 1.212669 1.597601 1.100728 1.471818 1.837271 2.023202 1.545607 1.400527 2.199250 2.317156 2.335702 2.364813 1.836744 2.411327 2.493160 2.384605 2.621307 2.114151 1.202345 2.115838 2.008312 1.727416 1.949491 1.959701 3.035122 1.439730 2.646596 2.083257 2.685478 2.258245 2.169329 2.239848 1.393449 1.910937 1.323200 2.206252 2.198561 1.319097 1.351637 1.481566 1.550149 1.328938 1.245446 2.121531 1.332661 1.868389 1.212911 2.135817 1.479222 1.256379 1.390213 1.972035 1.302518 2.091965 1.830253 1.823588 1.966546 2.031733 1.632036 1.890526 1.348659 1.412657 1.664483 1.927087 1.452338 1.643199 2.085061 1.616197 1.770248 2.590399 1.991486 1.724259 2.268565 1.542512 2.262497 2.087938 2.445366 2.382853 1.596814 3.318356 1.661902 2.751595 2.540998 3.221441 2.527434 2.971086 3.096883 2.203199 2.473056 3.356424 2.029821 2.994926 2.916035 3.018484 2.736074 2.402044 2.990503 2.686315 2.796749 2.668429 2.694782 2.689944 2.637500 3.143224 2.845528 3.035061 2.730024 2.791052 2.690965 2.643724 2.839028 2.902820 2.782809 2.648862 2.653500 2.892419 2.876934 3.617356 3.054347 3.062535 3.215861 3.084146 2.558739 2.755092 3.236749 3.131501 3.379636 3.181178 3.175620 2.581002 3.020318 2.808824 3.655289 2.873685 4.154960 3.011743 4.209612 5.331437 16.521039 16.524046 16.518701 16.535976 16.540096 16.513167 16.564345 16.542470 16.516704 16.538897 16.577209 16.545030 34.774151 34.778344 34.805185 34.863466 57.407164 57.406618 57.403845 57.408936 57.391342 57.381411 57.407050 57.400446 57.394514 57.397583 57.382121 80.075202 80.070138 80.068701 105.844542 561.705790 561.785032 561.849008 561.927614 2.493747670806D+03 PT4525.900S Fri May 5 12:59:50 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 Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H 0.155689 0.164419 0.151646 0.011627 -0.177120 0.043119 0.031371 -0.029518 0.323932 -0.056979 -0.343243 -0.339466 0.311143 -0.206212 -0.206220 -0.001555 -0.164347 -0.939204 -0.522919 0.273409 0.273523 0.260151 0.259980 0.242151 0.242581 0.242042 0.00000 -14.04719 -14.04038 -14.03999 -10.09213 -10.06182 -10.03390 -10.02006 -9.98788 -9.96841 -9.94465 -9.93704 -9.93684 -9.93467 -9.93456 -9.20898 -9.20789 -9.20767 -9.19632 -7.03591 -7.03478 -7.03448 -7.02204 -7.02064 -7.02013 -7.01963 -7.01941 -7.01914 -7.01908 -7.00854 -7.00785 -1.03316 -0.97074 -0.88469 -0.86145 -0.84667 -0.82662 -0.78101 -0.77006 -0.76930 -0.71380 -0.70805 -0.68720 -0.67353 -0.62083 -0.58572 -0.57606 -0.55161 -0.53955 -0.51083 -0.48141 -0.46594 -0.45930 -0.44005 -0.43672 -0.43167 -0.42442 -0.41261 -0.41116 -0.40290 -0.40127 -0.37258 -0.35112 -0.34805 -0.34527 -0.33796 -0.33393 -0.32630 -0.30963 -0.30807 -0.29728 -0.29664 -0.28680 -0.28307 -0.28162 -0.27123 -0.26543 -0.25537 -0.24558 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22396 0.97497 1.01098 1.09701 0.91026 1.80215 1.79254 1.79172 0.22723 0.22830 0.22831 0.91742 0.79150 0.78173 0.91203 0.74661 0.70303 0.74387 1.22396 0.97505 1.01053 1.09903 0.90253 1.78105 1.80267 1.80280 0.22942 0.22702 0.22713 0.64312 0.92570 0.92629 0.50911 0.91140 0.92745 0.74388 1.22395 0.97500 1.01101 1.09633 0.91278 1.80303 1.79947 1.78385 0.22717 0.22761 0.22926 0.92844 0.88123 0.67781 0.93503 0.88247 0.55751 0.74384 1.22401 0.97470 1.01022 1.08996 0.92819 1.78217 1.80314 1.80213 0.22883 0.22715 0.22785 0.66233 0.92973 0.91004 0.56439 0.95727 0.97174 1.13237 0.85930 0.95545 0.87526 1.05674 1.10271 1.26564 0.21258 0.28373 0.45227 1.15974 0.83023 0.88826 0.74699 0.94979 1.11772 0.86732 -0.08284 0.24049 0.28240 1.15973 0.83025 0.88828 0.74723 0.99529 1.06783 0.87376 0.02308 0.14241 0.28555 1.15973 0.83028 0.88843 0.73885 1.14189 0.91588 0.88312 0.26012 -0.07625 0.30572 1.17432 0.81383 0.75291 0.47617 0.89073 0.92845 0.79874 -0.09791 -0.26567 0.22502 1.17448 0.81391 0.78579 0.35425 0.94409 0.84755 0.73911 -0.03405 0.20026 0.20817 1.17440 0.81397 0.75697 0.56794 0.93379 0.94190 0.72733 0.05797 0.14225 0.21521 1.17440 0.81397 0.75700 0.56400 0.91877 0.95685 0.72816 0.02348 0.17625 0.21511 1.17442 0.81414 0.77989 0.26561 0.88665 0.88332 0.77153 0.02092 -0.08282 0.21115 1.17437 0.81406 0.75242 0.53051 0.91453 0.93466 0.77027 -0.01784 0.10797 0.22942 1.17437 0.81407 0.75248 0.53055 0.93146 0.91761 0.77016 0.05056 0.03894 0.23006 1.17439 0.81420 0.78884 0.25171 0.89627 0.83220 0.79300 0.17437 0.08631 0.17959 1.17455 0.81395 0.75662 0.63701 0.75861 0.95619 0.80535 -0.03965 -0.00788 0.24671 1.17481 0.81361 0.69664 1.16656 0.79709 0.83862 0.75471 0.18026 0.18050 0.16737 1.17438 0.81428 0.75480 0.67910 0.65827 0.98184 0.98559 0.05262 0.19736 0.20085 0.50875 0.20226 0.50885 0.20233 0.51061 0.22734 0.51070 0.22758 0.50935 0.24228 0.51224 0.24654 0.50933 0.24230 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 Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H 0.116358 0.131838 0.104147 -0.037665 -0.196054 -0.000098 -0.013396 -0.047768 0.303406 -0.033555 -0.331746 -0.327990 0.275184 -0.210371 -0.210254 0.009138 -0.101446 -0.770175 -0.499088 0.288984 0.288818 0.262051 0.261718 0.248370 0.241219 0.248377 0.00000 -4.49145791e-01 8.29268940e-01 7.31633875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1416 2.1078 0.1860 2.4043 -135.3484 -132.4716 -137.4828 -11.8200 -0.8779 -0.2942 -0.2475 2.6293 -2.3818 -11.8200 -0.8779 -0.2942 -3.8055 161.6570 29.3752 24.0602 118.1232 14.8295 14.6940 48.5757 12.2609 2.7073 -9411.9899 -2704.3206 -493.4154 -454.6783 -152.1429 -460.0234 -97.9723 -130.1805 -85.0637 -1786.7537 -1652.3161 -539.8087 -21.7243 -48.9551 -102.4194 0 -2501.8716361 4.103E-9 3.852E-5 -0.1839872,1.9548327,-1.7708455,-8.7878873,-0.6527005,-0.2187021 C01 [X(C11H7Cl4N3O1)] -0.4491458 0.8292689 0.0731634 @ -0.000021672 0.000002528 -0.000001875 0.000042088 -0.000030113 0.000012233 -0.000002264 -0.000027573 -0.000018909 0.000090547 -0.000004946 0.000002051 0.000087019 -0.000045295 -0.000005287 -0.000070768 -0.000046805 0.000000038 -0.000026672 0.000051805 0.000029922 -0.000014922 -0.000083881 0.000012638 -0.000070326 0.000009449 0.000005913 0.000069542 -0.000002874 -0.000030096 0.000049162 -0.000033577 0.000022124 0.000061454 0.000028554 -0.000016293 0.000034478 0.000073483 -0.000007156 0.000000845 -0.000005117 0.000013099 0.000008757 0.000008391 -0.000016580 0.000014076 0.000096965 -0.000023238 -0.000154298 0.000029496 -0.000004617 -0.000022910 0.000009224 0.000019960 -0.000084158 0.000022037 0.000018002 -0.000011107 0.000019129 -0.000000493 -0.000021217 -0.000013602 0.000003323 0.000009050 0.000016040 -0.000004171 -0.000002257 -0.000014268 0.000006473 0.000008761 -0.000012921 -0.000006558 0.000022675 -0.000029498 -0.000001705 0.000004116 -0.000016634 -0.000008796 331.94919999999985 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035589 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H7Cl4N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.94919999999985 0 1 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17784.inp" -scrdir="/scratch/" chk=000035589-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035589 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 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 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 (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| 0.000209 0.000063 0.106610 0.026334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.614589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.6376763262 236 532 236 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.94919999999985 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.011000 0.000000 3.035100 3.019825 0.000000 9.033221 10.909692 9.276363 0.000000 6.110549 5.033338 5.890922 9.064756 0.000000 3.080409 4.068364 3.207215 6.856360 4.079246 0.000000 5.190451 5.271795 5.129690 6.857732 2.301967 2.425201 0.000000 3.878325 2.935935 3.706928 8.847893 2.355556 2.416247 2.431858 0.000000 5.232426 6.470765 5.370547 4.622463 4.748342 2.449507 2.446404 4.225472 0.000000 4.367923 5.123417 4.425211 6.097565 3.537087 1.381914 1.371089 2.750420 1.475102 0.000000 5.059300 6.839089 5.315644 4.097711 6.016552 2.838227 3.742838 5.083639 1.421494 2.510687 0.000000 6.583331 7.631008 6.673761 4.097374 4.974898 3.748327 2.842231 5.095953 1.421352 2.509997 2.458560 0.000000 2.784004 2.819521 2.762797 8.181269 3.548872 1.353166 2.721466 1.357932 3.664205 2.312545 4.190605 4.822434 0.000000 6.290464 8.230858 6.568376 2.789170 7.203285 4.246440 4.901439 6.461460 2.455118 3.803288 1.408214 2.838211 5.598730 0.000000 7.575724 8.902402 7.713465 2.789104 6.354500 4.904203 4.250010 6.470798 2.454720 3.802461 2.838093 1.407787 6.087894 2.469999 0.000000 4.920760 4.302494 4.766815 8.186628 1.363506 2.716044 1.359302 1.373026 3.664658 2.306661 4.817348 4.200515 2.289410 6.086359 5.608105 0.000000 7.427480 9.141785 7.645066 1.818295 7.322555 5.077222 5.077979 7.029606 2.804168 4.279269 2.425102 2.425195 6.386378 1.410814 1.411279 6.390812 0.000000 1.860006 1.844879 1.870691 9.181729 4.836379 2.451490 4.257186 2.481999 4.900286 3.710960 5.087002 6.181134 1.536059 6.458591 7.354892 3.710082 7.448945 0.000000 6.396010 4.647990 6.107334 10.500860 1.486679 4.959993 3.661877 2.709978 6.074887 4.741691 7.252337 6.427284 4.067120 8.512959 7.818260 2.435144 8.735730 5.006672 0.000000 4.186076 6.188836 4.514141 4.969640 6.212676 2.464254 4.070368 4.871425 2.171908 2.709077 1.093634 3.442322 3.764206 2.180656 3.931533 4.908793 3.425944 4.373740 7.297806 0.000000 6.985133 7.647980 7.005032 4.969490 4.291150 4.078561 2.472415 4.893570 2.171555 2.707550 3.442240 1.093733 4.919539 3.931744 2.180566 3.780027 3.426314 6.391702 5.775838 4.333086 0.000000 6.528671 8.716139 6.864344 2.917651 8.170984 4.898019 5.877920 7.231607 3.451367 4.689840 2.181484 3.931558 6.239028 1.093444 3.456070 6.995820 2.179217 6.897270 9.430927 2.528905 5.025151 0.000000 8.603911 9.810724 8.714054 2.916809 6.819043 5.882054 4.904304 7.246802 3.451123 4.689050 3.931423 2.181350 7.000191 3.455781 1.093433 6.252588 2.179311 8.330123 8.304499 5.024923 2.529258 4.351343 0.000000 6.320627 4.254371 5.567177 10.801390 2.135646 4.977985 4.011562 2.683397 6.317268 4.939788 7.406586 6.790226 3.973409 8.704082 8.183113 2.743879 9.021001 4.725590 1.101941 7.357897 6.221734 9.574604 8.728284 0.000000 7.471209 5.690822 7.169664 11.055029 2.048964 5.938613 4.350793 3.778132 6.797191 5.561880 8.056682 6.957706 5.128654 9.252201 8.307792 3.291037 9.339054 6.104860 1.098419 8.199799 6.176512 10.217127 8.670857 1.818489 0.000000 5.928373 4.164723 6.081783 10.804308 2.135548 4.975690 4.010149 2.679684 6.317630 4.938785 7.406581 6.791934 3.968831 8.705079 8.185598 2.741996 9.023134 4.730169 1.101938 7.356725 6.223700 9.575322 8.731530 1.798208 1.818648 0.000000 C11H7Cl4N3O 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 0 331.94919999999985 AuxInfo=1/0/N:19,11,12,14,15,9,17,10,13,16,18,4,1,2,3,6,7,8,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.2/rA:26ClClClClON2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;;;s6s7s9;s9;s9;s6s8;s11;s12;s5s7s8;s4s14s15;s1s2s3s13;s5;s11;s12;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4186631 0.1249120 0.1025595 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= 10440 NPrTT= 51137 LenC2= 8417 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2501.59099412009 -2501.01814428710 0.572849832995 -2501.68303562132 -0.664891334221 -2501.77762349936 -0.094587878039 -2501.85506353441 -0.077440035055 -2501.86871537750 -0.013651843088 -2501.87117580033 -0.002460422833 -2501.87161274430 -0.000436943964 -2501.87168155909 -0.000068814787 -2501.87168860808 -0.000007048995 -2501.87169057970 -0.000001971624 -2501.87165513916 0.000035440547 -2501.87165526639 -0.000000127228 -2501.87165504116 0.000000225226 -2501.87165563736 -0.000000596204 -2501.87165566102 -0.000000023656 -2501.87165566197 -0.000000000948 -2501.87165566207 -0.000000000106 -2501.87165566217 -0.000000000095 -2501.87165566216 0.000000000004 -2501.87165566 20 2.493747463197e+03 -9.587765580256e+03 2.755508785071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 939524096 MDV= 548272634 LenX= 548272634 LenY= 548216497 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726614. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.58D-14 1.23D-09 XBig12= 7.60D+02 1.72D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.58D-14 1.23D-09 XBig12= 1.82D+02 2.77D+00. 78 vectors produced by pass 2 Test12= 1.58D-14 1.23D-09 XBig12= 1.36D+00 1.70D-01. 78 vectors produced by pass 3 Test12= 1.58D-14 1.23D-09 XBig12= 2.86D-03 6.21D-03. 74 vectors produced by pass 4 Test12= 1.58D-14 1.23D-09 XBig12= 1.25D-06 1.18D-04. 23 vectors produced by pass 5 Test12= 1.58D-14 1.23D-09 XBig12= 2.43D-10 2.15D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.23D-09 XBig12= 4.21D-14 2.37D-08. 1 vectors produced by pass 7 Test12= 1.58D-14 1.23D-09 XBig12= 1.27D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 413 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.547 34.167 194.255 -0.317 0.315 99.963 546.619 76.113 402.363 -1.239 1.120 178.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.600S Fri May 5 13:07:27 2017 -100.73023 -100.72928 -100.72913 -100.71731 -18.83557 -14.04720 -14.04038 -14.04000 -10.09212 -10.06183 -10.03391 -10.02007 -9.98789 -9.96842 -9.94466 -9.93705 -9.93685 -9.93469 -9.93457 -9.20896 -9.20789 -9.20767 -9.19632 -7.03589 -7.03477 -7.03448 -7.02204 -7.02062 -7.02011 -7.01963 -7.01942 -7.01914 -7.01908 -7.00854 -7.00785 -1.03317 -0.97074 -0.88469 -0.86145 -0.84667 -0.82663 -0.78101 -0.77005 -0.76930 -0.71380 -0.70806 -0.68720 -0.67353 -0.62083 -0.58573 -0.57606 -0.55161 -0.53956 -0.51083 -0.48142 -0.46594 -0.45929 -0.44005 -0.43673 -0.43168 -0.42441 -0.41261 -0.41116 -0.40290 -0.40127 -0.37259 -0.35112 -0.34806 -0.34528 -0.33796 -0.33394 -0.32630 -0.30963 -0.30807 -0.29727 -0.29665 -0.28678 -0.28307 -0.28163 -0.27122 -0.26543 -0.25538 -0.24558 -0.24365 -0.23707 -0.12994 -0.11219 -0.09615 -0.06406 -0.05143 -0.04718 -0.02553 -0.02306 0.02114 0.03879 0.07748 0.09144 0.09368 0.11596 0.12575 0.13380 0.13633 0.15094 0.15492 0.15856 0.15880 0.17335 0.18779 0.19130 0.19942 0.20994 0.22265 0.23407 0.23583 0.25390 0.26047 0.26682 0.27747 0.28454 0.29097 0.29702 0.30283 0.30749 0.31118 0.31756 0.32420 0.33381 0.34005 0.35062 0.36230 0.36348 0.36840 0.37871 0.38070 0.38215 0.39751 0.39819 0.41066 0.42209 0.44150 0.44396 0.45905 0.46713 0.48708 0.50037 0.51553 0.52455 0.53251 0.54378 0.56486 0.58111 0.58666 0.60345 0.60830 0.61361 0.63063 0.63493 0.64964 0.65632 0.67198 0.67810 0.68568 0.69190 0.70381 0.71394 0.72191 0.73289 0.74922 0.75918 0.77057 0.77625 0.78547 0.81900 0.82900 0.84540 0.85419 0.86637 0.89568 0.92712 0.93242 0.95667 0.96136 0.97984 1.01942 1.03823 1.04422 1.06131 1.07314 1.08258 1.09317 1.09791 1.17524 1.19660 1.21275 1.23511 1.33764 1.36236 1.43233 1.44846 1.48669 1.70327 5.84373 5.84689 5.86072 5.87006 5.87935 5.88075 5.89061 5.89255 5.89362 5.89450 5.89597 5.90346 8.60778 8.68232 8.73237 8.79919 22.27281 22.39505 22.40787 22.45934 22.49625 22.50951 22.54851 22.56151 22.66315 22.68061 22.75519 31.44940 31.51130 31.54409 41.49226 217.48716 217.56033 217.61782 217.70159 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 Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H 0.116349 0.131911 0.104176 -0.037658 -0.196068 0.000163 -0.013317 -0.047682 0.303282 -0.033745 -0.331668 -0.327970 0.274795 -0.210387 -0.210254 0.009240 -0.101380 -0.770225 -0.499138 0.288979 0.288839 0.262069 0.261724 0.248376 0.241210 0.248378 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 Cl Cl Cl Cl O N N N C C C C C C C C C C C 0.116349 0.131911 0.104176 -0.037658 -0.196068 0.000163 -0.013317 -0.047682 0.303282 -0.033745 -0.042689 -0.039131 0.274795 0.051681 0.051470 0.009240 -0.101380 -0.770225 0.238826 0.00000 3.76364459e-01 8.67275087e-01 -3.02030762e-02 3.10547467e+02 3.41674925e+01 1.94255277e+02 -3.17130103e-01 3.15252296e-01 9.99626257e+01 -1.3249 -0.0004 0.0018 0.0021 3.2087 8.3689 13.5057 40.9239 48.4796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1524 40.8998 48.4399 58.8434 87.6407 103.7431 118.2111 122.8488 158.6805 168.2343 184.6564 212.2722 219.7780 235.2905 261.8873 270.7485 282.4193 313.0331 349.8478 374.1624 409.8705 411.6535 478.0201 482.7681 535.7980 613.5297 622.4828 623.5302 668.8999 682.0284 722.1163 736.7407 755.8530 763.5726 825.8743 843.1058 847.3694 862.9443 904.5173 946.9686 990.7603 995.1910 999.3716 1022.7089 1069.5978 1104.5317 1112.9210 1113.4322 1148.3977 1178.0809 1214.3021 1277.4799 1294.4748 1321.5568 1375.1414 1397.5991 1400.0617 1427.1413 1451.8152 1452.6861 1458.7880 1484.0562 1492.6628 1577.7224 1600.6050 3013.2735 3120.8018 3157.8144 3162.4019 3162.7394 3178.4336 3182.1604 20.2851 8.1192 4.0477 15.1256 7.5613 2.9125 4.9546 1.4488 8.4385 9.0484 16.5899 6.4361 15.5735 13.0519 6.6303 11.3122 14.3512 9.5246 7.1085 17.6601 7.1335 2.9490 9.3336 3.3628 8.9950 7.3390 11.0355 7.1935 9.8101 5.6718 8.8846 5.8027 10.6945 6.6438 4.5393 1.2442 8.6960 1.9844 13.6722 10.2338 1.3565 1.3560 4.1861 7.1166 2.9773 1.6768 2.7319 1.2535 1.5559 1.1480 6.7448 3.9719 1.5354 4.9991 5.0808 2.6882 4.4037 6.5337 1.6137 1.0527 1.2409 4.5704 3.8058 8.0423 6.3115 1.0290 1.1051 1.1057 1.0889 1.0889 1.0968 1.0981 0.0018 0.0080 0.0056 0.0309 0.0342 0.0185 0.0408 0.0129 0.1252 0.1509 0.3333 0.1709 0.4432 0.4257 0.2679 0.4886 0.6744 0.5499 0.5126 1.4567 0.7061 0.2944 1.2566 0.4618 1.5214 1.6276 2.5194 1.6478 2.5861 1.5545 2.7296 1.8557 3.5998 2.2823 1.8242 0.5211 3.6789 0.8707 6.5906 5.4070 0.7845 0.7913 2.4633 4.3856 2.0068 1.2053 1.9936 0.9156 1.2090 0.9387 5.8597 3.8190 1.5159 5.1441 5.6608 3.0937 5.0859 7.8405 2.0040 1.3089 1.5559 5.9307 4.9960 11.7948 9.5269 5.5049 6.3414 6.4961 6.4160 6.4173 6.5285 6.5514 0.0081 0.0410 0.3029 0.1091 0.4235 5.3883 1.1802 1.1275 0.1551 4.5607 0.6491 2.0619 0.2466 0.8208 7.0880 0.0339 0.1220 0.6438 0.4586 0.1256 2.8334 0.0155 35.9605 27.1123 5.7686 35.7651 56.5549 0.6582 27.2512 8.4672 60.4606 13.8892 124.8847 116.9977 16.3300 0.0367 16.8944 34.4607 10.2514 31.3247 1.3710 0.0655 75.3138 42.8463 72.4913 10.3266 1.0660 0.0551 5.6247 67.6445 62.3519 18.0086 1.8637 516.2854 61.2812 106.5310 9.0477 231.5433 214.7983 18.0851 119.7034 875.2647 40.4513 8.0870 134.6789 33.5063 18.9103 19.0883 0.3106 0.2530 1.2419 5.2825 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.20 0.22 -0.23 0.04 0.02 0.42 -0.28 -0.26 -0.13 0.01 -0.01 0.13 0.00 0.01 -0.22 0.01 0.01 0.04 0.00 0.01 -0.10 0.00 0.01 -0.08 0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 0.10 0.00 0.00 -0.03 0.01 0.01 0.01 0.01 0.00 0.14 0.00 0.00 0.00 0.00 0.01 -0.13 0.01 0.00 0.08 0.00 0.00 0.04 0.00 0.01 -0.26 0.01 0.00 0.14 0.00 0.00 -0.10 0.01 0.00 0.20 0.00 0.00 -0.04 0.01 0.07 -0.24 0.00 0.01 -0.33 -0.01 -0.04 -0.24 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