Gaussian 09 GINC-KIMIK2035 CBGUSER 000262112 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.54219999999992 0 1 AuxInfo=1/0/N:14,13,9,10,12,11,1,7,8,5,6,3,2,4/CRV:5.3,6.3,9.2,12.1,13.1,14.1/rA:23ClO1O1O1NNNN2CCC3C3CCHHHHHHHHH/rB:;;;;;;s4s6;s5;s6s9;s2s5s6;s3s5s7;s7;s1s13;s9;s9;s10;s10;s7;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7646.inp" -scrdir="/scratch/" chk=000262112.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 13 13 13 14 14 14 11 12 8 9 11 12 8 10 11 12 13 19 10 15 16 17 18 14 20 21 22 23 1.7875 1.2056 1.2186 1.1867 1.4992 1.4199 1.4451 1.3547 1.5042 1.452 1.3919 1.4805 1.0328 1.5426 1.1117 1.1118 1.1105 1.1105 1.5272 1.1169 1.1201 1.1081 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 8 8 10 12 12 13 4 5 5 5 10 10 15 6 6 6 9 9 17 2 2 5 3 3 5 7 7 7 14 14 20 1 1 1 13 13 22 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 12 10 11 11 13 19 19 6 10 15 16 15 16 16 9 17 18 17 18 18 5 6 6 5 7 7 14 20 21 20 21 21 13 22 23 22 23 23 112.7023 118.9759 128.2998 126.7244 122.1435 111.132 118.3553 121.2827 116.4428 117.9844 104.4215 110.0056 109.7994 112.6543 112.6575 107.2927 104.9876 109.9515 109.934 112.3521 112.3546 107.2673 126.0252 127.2174 106.7556 118.3756 125.1782 116.3548 112.2496 107.3943 109.5471 110.801 109.564 107.1334 109.1276 107.8384 107.9964 112.192 111.5036 108.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 11 12 12 12 9 9 12 12 9 9 11 11 10 11 8 8 8 11 11 11 8 8 10 10 13 13 19 19 12 12 12 19 19 19 5 5 5 15 15 15 16 16 16 7 7 7 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 10 15 16 10 15 16 2 6 2 6 3 7 3 7 4 4 9 17 18 9 17 18 2 5 2 5 3 5 3 5 14 20 21 14 20 21 6 17 18 6 17 18 6 17 18 1 22 23 1 22 23 1 22 23 0.1949 -120.9274 121.214 178.6269 57.5047 -60.3539 -179.8573 -0.3138 1.8906 -178.5659 3.0676 -173.6369 -178.7756 4.5198 0.0447 179.939 179.7141 58.649 -59.227 -0.1899 -121.2551 120.8689 -0.0627 -179.5991 179.8464 0.3101 12.1052 -171.4425 169.033 -14.5146 87.7544 -150.224 -34.1954 -70.2801 51.7415 167.7701 0.0008 119.4744 -119.453 119.3484 -121.1781 -0.1054 -119.0997 0.3738 121.4465 62.297 -57.1522 -178.4862 -57.7644 -177.2136 61.4525 -175.763 64.7878 -56.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5058 LenP2D= 16922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.85D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 92 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00097 0.00360 0.00431 0.00636 0.00768 0.01049 0.01550 0.02490 0.03068 0.03697 0.03803 0.03997 0.04553 0.04729 0.04922 0.05066 0.05226 0.05419 0.05677 0.07610 0.08097 0.08406 0.09129 0.10657 0.11935 0.13231 0.14551 0.14838 0.17957 0.18783 0.20860 0.21856 0.22137 0.22692 0.23494 0.24170 0.24922 0.25379 0.26143 0.28863 0.29486 0.30719 0.31611 0.32000 0.32341 0.32405 0.32489 0.32719 0.32785 0.33291 0.34316 0.35083 0.35234 0.37550 0.39931 0.40967 0.42940 0.46271 0.53899 0.64723 0.66302 0.77831 RFO step: Lambda=-2.51320407D-07. 1 2 0.00077246 0.00000028 0.00000070 0.00000068 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.57252 2.37000 2.39337 2.41665 2.80814 2.64903 2.71721 2.64555 2.80147 2.70568 2.59369 2.77082 1.94702 2.94220 2.08142 2.08204 2.08438 2.08469 2.89625 2.08456 2.09179 2.07701 2.07963 1.98750 2.07951 2.21616 2.18690 2.11060 1.98568 2.09335 2.07484 2.11199 1.95336 1.81527 1.91779 1.91702 1.96579 1.96418 1.88314 1.79897 1.91617 1.91559 1.97600 1.97584 1.87991 2.23014 2.21585 1.83720 2.08002 2.18907 2.01407 1.98607 1.89321 1.89308 1.92248 1.87384 1.89300 1.92928 1.85043 1.84517 1.95388 1.94430 1.93546 -0.01573 -2.12397 2.09023 3.13051 1.02227 -1.04671 -3.13242 0.00896 0.00409 -3.13772 -0.01155 3.13721 3.13536 0.00094 -0.00089 -3.13887 3.13359 1.02336 -1.03984 -0.01139 -2.12162 2.09836 -0.00121 3.14060 -3.13958 0.00223 0.02413 -3.12514 3.08323 -0.06604 1.43298 -2.70394 -0.65115 -1.62434 0.52194 2.57472 0.01524 2.08418 -2.05292 2.09095 -2.12330 0.02279 -2.05872 0.01021 2.15630 1.13505 -0.92364 -3.10204 -0.99512 -3.05382 1.05096 -3.05311 1.17139 -1.00702 -0.00001 0.00006 0.00014 0.00007 -0.00002 -0.00012 -0.00008 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00006 0.00004 -0.00010 0.00002 -0.00007 0.00004 0.00003 -0.00003 0.00000 -0.00021 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00006 0.00004 -0.00011 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00002 0.00013 0.00013 -0.00007 -0.00011 -0.00004 0.00013 -0.00019 -0.00009 -0.00004 0.00008 -0.00002 -0.00006 -0.00003 -0.00009 -0.00003 -0.00007 -0.00001 0.00001 -0.00016 0.00002 0.00001 0.00001 0.00006 -0.00006 -0.00006 -0.00007 0.00014 0.00006 -0.00012 0.00001 -0.00037 0.00005 -0.00011 -0.00008 -0.00006 0.00013 0.00006 -0.00008 -0.00027 -0.00013 0.00006 0.00021 0.00017 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00006 0.00011 -0.00008 -0.00004 -0.00007 0.00001 0.00013 0.00006 0.00004 0.00003 -0.00021 -0.00004 0.00133 0.00143 0.00147 0.00122 0.00132 0.00136 -0.00048 -0.00063 -0.00036 -0.00051 0.00007 0.00014 -0.00005 0.00001 -0.00069 -0.00065 0.00121 0.00132 0.00135 0.00117 0.00128 0.00131 -0.00059 -0.00044 -0.00055 -0.00040 0.00025 0.00018 -0.00039 -0.00045 0.00081 0.00088 0.00091 0.00147 0.00154 0.00157 -0.00141 -0.00175 -0.00130 -0.00154 -0.00188 -0.00144 -0.00141 -0.00175 -0.00131 0.00019 0.00001 0.00020 0.00004 -0.00014 0.00005 0.00009 -0.00010 0.00010 0.00011 0.00007 0.00008 0.00008 -0.00001 -0.00014 -0.00006 -0.00007 0.00005 0.00007 -0.00006 -0.00012 0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00010 -0.00007 0.00004 -0.00004 -0.00001 0.00012 -0.00001 -0.00011 0.00008 -0.00013 0.00005 -0.00002 -0.00005 0.00004 -0.00010 -0.00003 0.00003 0.00008 -0.00004 -0.00009 0.00006 -0.00007 0.00003 -0.00002 0.00011 -0.00010 0.00005 0.00001 0.00008 -0.00009 0.00009 0.00002 -0.00011 0.00005 -0.00007 0.00003 0.00010 -0.00010 0.00000 -0.00010 -0.00009 -0.00004 0.00012 0.00006 0.00004 -0.00084 -0.00079 -0.00092 -0.00066 -0.00060 -0.00074 0.00007 0.00024 -0.00013 0.00004 0.00007 0.00007 0.00028 0.00028 0.00037 0.00005 -0.00131 -0.00142 -0.00148 -0.00101 -0.00112 -0.00118 0.00098 0.00081 0.00070 0.00053 0.00046 0.00045 0.00011 0.00010 -0.00115 -0.00104 -0.00107 -0.00079 -0.00068 -0.00071 0.00105 0.00109 0.00116 0.00104 0.00108 0.00115 0.00101 0.00106 0.00113 -0.00021 -0.00012 -0.00030 -0.00023 -0.00013 -0.00031 -0.00022 -0.00012 -0.00031 0.00000 0.00010 0.00021 0.00021 -0.00009 -0.00025 -0.00010 0.00006 -0.00013 -0.00002 -0.00009 -0.00004 -0.00002 -0.00003 -0.00005 -0.00009 -0.00006 -0.00006 -0.00010 -0.00006 -0.00013 -0.00002 0.00001 0.00012 0.00005 -0.00017 0.00002 -0.00020 0.00019 0.00005 -0.00017 0.00005 -0.00048 0.00001 -0.00008 0.00000 -0.00010 0.00005 0.00012 -0.00015 -0.00024 -0.00015 0.00017 0.00011 0.00022 0.00006 0.00011 -0.00016 0.00011 0.00005 -0.00017 0.00011 0.00004 -0.00005 0.00006 -0.00017 0.00001 0.00003 -0.00003 0.00000 0.00015 -0.00015 -0.00001 0.00049 0.00064 0.00055 0.00056 0.00072 0.00062 -0.00041 -0.00039 -0.00049 -0.00047 0.00014 0.00021 0.00023 0.00030 -0.00032 -0.00060 -0.00010 -0.00010 -0.00013 0.00016 0.00016 0.00013 0.00039 0.00038 0.00014 0.00013 0.00071 0.00063 -0.00028 -0.00035 -0.00034 -0.00016 -0.00016 0.00068 0.00086 0.00086 -0.00036 -0.00066 -0.00015 -0.00051 -0.00080 -0.00029 -0.00040 -0.00069 -0.00018 -0.00002 -0.00010 -0.00010 -0.00019 -0.00027 -0.00026 -0.00013 -0.00022 -0.00021 3.57252 2.37009 2.39358 2.41686 2.80806 2.64878 2.71710 2.64561 2.80134 2.70566 2.59360 2.77078 1.94700 2.94217 2.08137 2.08196 2.08432 2.08463 2.89615 2.08450 2.09166 2.07700 2.07964 1.98762 2.07956 2.21599 2.18691 2.11040 1.98587 2.09339 2.07467 2.11204 1.95289 1.81529 1.91770 1.91702 1.96569 1.96423 1.88326 1.79882 1.91593 1.91544 1.97618 1.97595 1.88013 2.23019 2.21595 1.83704 2.08013 2.18913 2.01390 1.98618 1.89325 1.89303 1.92254 1.87367 1.89301 1.92931 1.85041 1.84517 1.95403 1.94415 1.93545 -0.01524 -2.12333 2.09078 3.13107 1.02299 -1.04609 -3.13282 0.00856 0.00360 -3.13819 -0.01141 3.13742 3.13559 0.00124 -0.00121 -3.13946 3.13349 1.02326 -1.03997 -0.01123 -2.12146 2.09849 -0.00082 3.14097 -3.13943 0.00236 0.02484 -3.12451 3.08295 -0.06640 1.43264 -2.70410 -0.65131 -1.62365 0.52279 2.57558 0.01488 2.08352 -2.05307 2.09044 -2.12410 0.02250 -2.05912 0.00952 2.15612 1.13503 -0.92374 -3.10214 -0.99531 -3.05409 1.05070 -3.05324 1.17117 -1.00723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000037 0.003122 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.309679e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 13 13 13 14 14 14 11 12 8 9 11 12 8 10 11 12 13 19 10 15 16 17 18 14 20 21 22 23 1.8905 1.2541 1.2665 1.2788 1.486 1.4018 1.4379 1.4 1.4825 1.4318 1.3725 1.4663 1.0303 1.5569 1.1014 1.1018 1.103 1.1032 1.5326 1.1031 1.1069 1.0991 1.1005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 9 9 11 8 8 10 12 12 13 4 5 5 5 10 10 15 6 6 6 9 9 17 2 2 5 3 3 5 7 7 7 14 14 20 1 1 1 13 13 22 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 12 10 11 11 13 19 19 6 10 15 16 15 16 16 9 17 18 17 18 18 5 6 6 5 7 7 14 20 21 20 21 21 13 22 23 22 23 23 113.8754 119.1473 126.9766 125.3 120.9285 113.7712 119.9399 118.8793 121.0082 111.9194 104.0074 109.881 109.8369 112.6316 112.5394 107.896 103.0735 109.7885 109.7551 113.2167 113.2075 107.7112 127.7775 126.9587 105.2638 119.1764 125.4246 115.3976 113.7935 108.4732 108.4656 110.1501 107.3631 108.461 110.5395 106.022 105.7207 111.9492 111.3999 110.8935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 11 12 12 12 9 9 12 12 9 9 11 11 10 11 8 8 8 11 11 11 8 8 10 10 13 13 19 19 12 12 12 19 19 19 5 5 5 15 15 15 16 16 16 7 7 7 20 20 20 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 10 15 16 10 15 16 2 6 2 6 3 7 3 7 4 4 9 17 18 9 17 18 2 5 2 5 3 5 3 5 14 20 21 14 20 21 6 17 18 6 17 18 6 17 18 1 22 23 1 22 23 1 22 -0.9012 -121.6946 119.7615 179.3652 58.5718 -59.9721 -179.4742 0.5132 0.2345 -179.778 -0.6619 179.749 179.643 0.0539 -0.0512 -179.8438 179.5416 58.6344 -59.5783 -0.6528 -121.56 120.2274 -0.0696 179.9428 -179.8847 0.1277 1.3827 -179.0575 176.6563 -3.784 82.1034 -154.9243 -37.3084 -93.0676 29.9047 147.5206 0.8731 119.4145 -117.6236 119.8027 -121.656 1.3059 -117.9562 0.5851 123.5471 65.0338 -52.9205 -177.734 -57.0164 -174.9708 60.2158 -174.9301 67.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.54219999999992 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8.540463 4.168424 6.712973 0.000000 5.103042 2.385776 2.333911 4.455440 0.000000 6.590724 2.404609 4.556099 2.220810 2.252077 0.000000 3.270924 2.763952 2.345858 6.428050 2.375755 4.249871 0.000000 7.391540 2.912155 5.916963 1.278837 3.587672 1.399967 5.316437 0.000000 6.345145 3.633793 2.785739 4.213362 1.486006 2.380341 3.742220 3.749645 0.000000 7.239638 3.648489 4.287277 2.734121 2.398399 1.482476 4.757245 2.560515 1.556947 0.000000 5.294984 1.254148 3.654432 3.557990 1.401806 1.431783 2.872234 2.463809 2.420648 2.441087 0.000000 4.230231 3.039047 1.266514 5.876224 1.437883 3.659158 1.372524 4.938523 2.521332 3.771339 2.541128 0.000000 2.820649 4.118249 2.848567 7.894174 3.742437 5.713036 1.466254 6.774742 4.978229 6.140763 4.337700 2.458156 0.000000 1.890495 4.949605 3.411517 8.616059 4.507076 6.463197 2.512389 7.524793 5.622563 6.821716 5.142886 3.254775 1.532628 0.000000 6.938012 4.313584 2.751338 4.850097 2.129458 3.153178 4.078145 4.470587 1.101439 2.226441 3.163244 2.802075 5.170994 5.960207 0.000000 6.259429 4.298451 2.777440 4.835832 2.129151 3.139432 4.081399 4.453458 1.101770 2.225550 3.150838 2.811274 5.171143 5.528900 1.781257 0.000000 7.626063 4.326225 4.920972 2.736479 3.173533 2.126390 5.486514 2.872241 2.234878 1.103006 3.183911 4.488592 6.845271 7.335197 2.996316 2.414119 0.000000 8.175513 4.317437 4.901769 2.748625 3.160905 2.126094 5.468008 2.877623 2.234891 1.103172 3.175155 4.471778 6.830480 7.652486 2.415616 3.005207 1.781562 0.000000 3.304487 1.957477 3.243485 5.953930 2.519297 3.895014 1.030316 4.756036 4.000865 4.706818 2.463578 2.076374 2.183566 3.117545 4.480928 4.454166 5.426686 5.428831 0.000000 2.974167 4.303117 3.857447 8.307579 4.448136 6.203836 2.095646 7.121845 5.786964 6.815585 4.785188 3.319250 1.103100 2.174987 5.970643 6.100257 7.575922 7.454591 2.403958 0.000000 3.789213 4.810838 2.556829 8.322789 3.996917 6.115946 2.098413 7.278837 5.027354 6.333456 4.828612 2.605730 1.106928 2.141682 4.992284 5.214873 7.089180 6.915470 2.992973 1.793164 0.000000 2.434957 5.109374 2.944635 8.394216 4.242464 6.252961 2.759754 7.400556 5.141264 6.412493 5.062103 3.038766 2.194605 1.099109 5.508361 4.857991 6.816632 7.284544 3.477859 3.100555 2.547138 0.000000 2.431554 5.968987 4.181788 9.697264 5.528313 7.532208 3.460672 8.598764 6.602269 7.859416 6.199351 4.205064 2.188805 1.100493 6.845929 6.486441 8.388431 8.656913 4.076373 2.534463 2.477310 1.811591 0.000000 1.1859932 0.2808975 0.2441414 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5053 LenP2D= 16885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.70D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1137.48692106834 -1137.51670273638 -0.029781668036 -1137.68501995452 -0.168317218147 -1136.68257936032 1.002440594207 -1137.71530962880 -1.032730268480 -1137.81121610996 -0.095906481163 -1137.81833345744 -0.007117347481 -1137.81895372480 -0.000620267355 -1137.81900588603 -0.000052161230 -1137.81901299984 -0.000007113814 -1137.81908229547 -0.000069295626 -1137.81908006276 0.000002232710 -1137.81908265308 -0.000002590320 -1137.81908263951 0.000000013563 -1137.81908269343 -0.000000053918 -1137.81908269746 -0.000000004026 -1137.81908269771 -0.000000000248 -1137.81908269772 -0.000000000017 -1137.81908270 18 1.134233980353e+03 -4.688179082196e+03 1.411608946941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45454878e-01 1.63213601e+00 1.21792896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004344075 -0.038138165 0.008475154 0.024316654 -0.060258025 -0.018080085 0.023949669 0.058748611 0.013179676 -0.118859985 0.042799869 0.029643032 -0.017669948 -0.001755621 0.001189556 0.028205738 0.046387850 0.005983937 0.003408354 0.001246924 0.007585765 0.105182634 -0.073452056 -0.034486634 0.012538203 0.003101054 -0.000324620 -0.013311821 -0.000428443 0.002183009 -0.017697469 0.052437875 0.015758802 -0.023605227 -0.059618680 -0.017369924 -0.001477840 0.008895116 -0.014088969 0.011359636 0.033069482 0.001616894 0.000044954 -0.004933102 0.003385518 -0.001714554 -0.002616453 -0.005107223 0.001375217 -0.001718688 -0.004059794 0.002470711 -0.003109594 0.002273608 -0.005197380 0.006430394 -0.001098416 -0.000844096 0.002919799 0.007127295 -0.004887834 -0.008616521 0.003147638 -0.000160702 -0.000981419 -0.005060844 -0.003080839 -0.000410204 -0.001873377 0.118859985 0.029022729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.84365268939 -1137.84515178973 -0.001499100341 -1137.84509762637 0.000054163357 -1137.84517597964 -0.000078353272 -1137.84517500324 0.000000976403 -1137.84519089855 -0.000015895315 -1137.84520108590 -0.000010187344 -1137.84530581408 -0.000104728180 -1137.84530599490 -0.000000180824 -1137.84530594229 0.000000052612 -1137.84530600734 -0.000000065053 -1137.84530601128 -0.000000003933 -1137.84530601235 -0.000000001075 -1137.84530601243 -0.000000000080 -1137.84530601247 -0.000000000040 -1137.84530601246 0.000000000013 -1137.84530601 16 1.133686951126e+03 -4.669605342720e+03 1.402678983713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692108 -18.816685 -18.790608 -18.760720 -14.147530 -14.106756 -14.086865 -14.045373 -10.079524 -10.057206 -9.986843 -9.984546 -9.966369 -9.964118 -9.170782 -6.996515 -6.983010 -6.982677 -1.082646 -1.022025 -0.986450 -0.936429 -0.883796 -0.867204 -0.776645 -0.747530 -0.702897 -0.689041 -0.639433 -0.592073 -0.571227 -0.547074 -0.516074 -0.501432 -0.477867 -0.475212 -0.449336 -0.436858 -0.426524 -0.419785 -0.414108 -0.404401 -0.397101 -0.381089 -0.378692 -0.374554 -0.361754 -0.353591 -0.339403 -0.278415 -0.270964 -0.262793 -0.259637 -0.257499 -0.248322 -0.238425 -0.217652 -0.137823 -0.058641 -0.032991 -0.005423 0.017220 0.050125 0.066495 0.078767 0.086854 0.091463 0.095309 0.099737 0.112788 0.113834 0.123903 0.139540 0.155413 0.164379 0.180753 0.183339 0.186885 0.198506 0.213909 0.216228 0.236522 0.241028 0.254833 0.259017 0.267009 0.279019 0.294724 0.302091 0.313415 0.315528 0.321238 0.332098 0.354808 0.375954 0.379255 0.395849 0.411500 0.422517 0.448355 0.466899 0.467987 0.480735 0.517871 0.541440 0.551339 0.564601 0.591725 0.598833 0.608658 0.633444 0.636302 0.640242 0.682774 0.703875 0.706443 0.730690 0.739921 0.761507 0.769253 0.795390 0.814713 0.835444 0.866255 0.880337 0.900215 0.903416 0.908706 0.922356 0.952697 0.982557 0.992167 1.015477 1.050894 1.087835 1.098380 1.118135 1.134463 1.161662 1.196762 1.251901 1.307550 1.357194 1.435041 1.495331 1.563157 1.617134 1.693027 5.897110 5.904290 5.918272 8.635593 22.301985 22.366325 22.461010 22.473662 22.565341 22.580776 31.288428 31.423512 31.450803 31.482366 41.435582 41.495834 41.539905 217.506360 137.017161 29.116962 29.117163 29.117643 22.049224 22.043057 22.044352 22.045141 15.958868 15.959445 15.957688 15.958184 15.958014 15.958606 21.398274 20.479770 20.497280 20.497783 2.441825 2.324254 2.481339 2.245581 2.316017 2.059237 2.325227 1.858607 1.999183 2.075697 1.742011 1.860477 1.969264 1.605720 1.599621 1.078236 2.250177 1.395920 1.585402 1.453491 1.356557 1.493116 1.584597 1.876950 1.694693 2.178627 1.861290 1.448028 1.426387 2.097773 1.732300 2.161256 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80.062468 80.075906 80.074909 105.849135 105.846153 105.843776 561.685393 1.133686951126D+03 PT11695.900S Wed Mar 7 23:14:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N N N N C C C C C C H H H H H H H H H -0.006610 -0.188276 -0.248919 -0.182638 -0.293161 -0.194910 -0.382914 0.085576 -0.339945 -0.410404 0.314428 0.311851 -0.363490 -0.591083 0.264719 0.264622 0.269038 0.268657 0.364678 0.251828 0.254903 0.282872 0.269179 0.00000 -14.10676 -14.08686 -14.04537 -10.07952 -10.05721 -9.98684 -9.98455 -9.96637 -9.96412 -9.17078 -6.99651 -6.98301 -6.98268 -1.08265 -1.02203 -0.98645 -0.93643 -0.88380 -0.86720 -0.77665 -0.74753 -0.70290 -0.68904 -0.63943 -0.59207 -0.57123 -0.54707 -0.51607 -0.50143 -0.47787 -0.47521 -0.44934 -0.43686 -0.42652 -0.41978 -0.41411 -0.40440 -0.39710 -0.38109 -0.37869 -0.37455 -0.36175 -0.35359 -0.33940 -0.27841 -0.27096 -0.26279 -0.25964 -0.25750 -0.24832 -0.23842 -0.21765 -0.13782 -0.05864 -0.03299 -0.00542 0.01722 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74383 1.22404 0.97387 1.01265 1.08057 0.92998 1.80268 1.78421 1.80053 0.22786 0.22915 0.22801 0.91666 0.68340 0.88918 0.98154 0.60751 0.94957 1.13253 0.85916 0.97649 0.85804 1.24966 1.07505 1.05526 0.40258 0.26090 0.36441 1.13251 0.85920 0.97107 0.86331 1.25561 1.05077 1.07640 0.41938 0.26227 0.39826 1.13274 0.85889 0.99283 0.92907 0.98986 1.30858 0.99346 0.23304 0.42587 0.36063 1.15920 0.83102 0.82529 0.70995 0.97146 0.97301 1.14442 0.14755 0.10702 0.40246 1.15941 0.83073 0.84886 0.70768 0.95970 0.95480 1.11057 0.11666 0.11755 0.38980 1.15911 0.83120 0.82229 0.71282 0.96319 1.00744 1.15466 0.13139 0.16580 0.43561 1.16059 0.82944 0.97317 0.86860 0.83477 1.02402 0.79789 -0.00567 0.19436 0.20804 1.17430 0.81428 0.73666 0.62858 0.81099 0.86303 0.96566 0.04038 0.09577 0.22125 1.17428 0.81428 0.73442 0.63674 0.92154 0.76294 0.96248 0.10925 0.06411 0.22343 1.17447 0.81446 0.79708 0.09746 0.84072 0.86355 0.79762 0.07814 0.07383 0.13429 1.17446 0.81445 0.79276 0.11350 0.83117 0.87182 0.80059 0.08431 0.04307 0.14814 1.17430 0.81431 0.73528 0.60150 0.76112 0.98034 0.90238 0.04014 0.23033 0.10043 1.17447 0.81413 0.73710 0.75771 0.95509 0.72185 0.90614 0.21486 0.10686 0.16071 0.51091 0.21615 0.51110 0.21668 0.50828 0.21286 0.50842 0.21349 0.46955 0.15549 0.51091 0.23866 0.50568 0.24166 0.50844 0.20041 0.50966 0.22341 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 Cl O O O N N N N C C C C C C H H H H H H H H H -0.065232 -0.234081 -0.288774 -0.224978 -0.271373 -0.195753 -0.383515 0.114774 -0.350892 -0.403464 0.328383 0.325727 -0.340134 -0.548927 0.272934 0.272221 0.278855 0.278090 0.374960 0.250429 0.252662 0.291156 0.266934 0.00000 5.02827931e-01 1.68471461e+00 -8.17927718e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2781 4.2821 -0.2079 4.4736 -93.6053 -99.1716 -85.7343 -9.7837 -7.8772 1.2121 -0.7682 -6.3346 7.1028 -9.7837 -7.8772 1.2121 16.3475 42.8532 -18.1536 -59.5849 68.9118 -27.3162 -39.2872 17.7370 -6.0327 10.2655 -4403.9041 -979.8495 -292.3678 189.2308 -171.9976 149.7294 19.3245 -117.1421 39.4928 -940.6205 -728.5901 -202.1882 46.5928 -59.3597 70.8743 0 -1137.845306 5.008E-9 5.198E-5 -0.5711411,-4.7095841,5.2807252,-7.2739388,-5.8565246,0.9011648 C01 [X(C6H9Cl1N4O3)] 0.5028279 1.6847146 -0.0817928 @ -0.000003784 0.000000946 0.000001383 0.000043434 -0.000031732 -0.000037640 0.000061117 0.000124486 0.000027012 -0.000026143 0.000102012 0.000041886 -0.000074033 -0.000059321 -0.000006375 -0.000060273 0.000182956 0.000063731 -0.000041192 0.000013953 -0.000026481 0.000114548 -0.000157953 -0.000087392 0.000030230 0.000004347 0.000004571 -0.000024974 0.000054361 0.000007745 0.000064737 0.000023326 0.000013941 -0.000080460 -0.000152114 -0.000017101 0.000020597 -0.000026141 0.000016785 -0.000032602 0.000023845 -0.000011710 -0.000005228 -0.000024581 0.000000125 -0.000010966 -0.000013246 -0.000018889 0.000006132 -0.000036034 -0.000024695 0.000018967 -0.000018665 -0.000013349 -0.000003857 0.000026870 0.000018130 -0.000004894 0.000015527 0.000014746 0.000001055 -0.000033159 0.000032508 0.000009445 -0.000014954 0.000006378 -0.000001854 -0.000004730 -0.000005310 211.54219999999992 AuxInfo=1/0/N:14,13,9,10,12,11,1,7,8,5,6,3,2,4/CRV:5.3,6.3,9.2,12.1,13.1,14.1/rA:23ClO1O1O1NNNN2CCC3C3CCHHHHHHHHH/rB:;;;;;;s4s6;s5;s6s9;s2s5s6;s3s5s7;s7;s1s13;s9;s9;s10;s10;s7;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262112 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H9ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.54219999999992 0 1 AuxInfo=1/0/N:14,13,9,10,12,11,1,7,8,5,6,3,2,4/CRV:5.3,6.3,9.2,12.1,13.1,14.1/rA:23ClO1O1O1NNNN2CCC3C3CCHHHHHHHHH/rB:;;;;;;s4s6;s5;s6s9;s2s5s6;s3s5s7;s7;s1s13;s9;s9;s10;s10;s7;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11005.inp" -scrdir="/scratch/" chk=000262112-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 000262112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000064 0.037526 0.013301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3941021411 166 384 166 57 57 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 23 23 23 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 0 211.54219999999992 AuxInfo=1/0/N:14,13,9,10,12,11,1,7,8,5,6,3,2,4/CRV:5.3,6.3,9.2,12.1,13.1,14.1/rA:23ClO1O1O1NNNN2CCC3C3CCHHHHHHHHH/rB:;;;;;;s4s6;s5;s6s9;s2s5s6;s3s5s7;s7;s1s13;s9;s9;s10;s10;s7;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791933 0.000000 4.775677 4.289780 0.000000 8.540463 4.168424 6.712973 0.000000 5.103042 2.385776 2.333911 4.455439 0.000000 6.590724 2.404609 4.556098 2.220811 2.252076 0.000000 3.270924 2.763952 2.345858 6.428050 2.375756 4.249871 0.000000 7.391540 2.912156 5.916963 1.278836 3.587671 1.399968 5.316438 0.000000 6.345145 3.633793 2.785739 4.213363 1.486006 2.380340 3.742220 3.749646 0.000000 7.239638 3.648488 4.287277 2.734121 2.398399 1.482476 4.757245 2.560514 1.556947 0.000000 5.294984 1.254148 3.654433 3.557990 1.401806 1.431783 2.872234 2.463810 2.420648 2.441087 0.000000 4.230232 3.039047 1.266514 5.876225 1.437884 3.659158 1.372525 4.938524 2.521332 3.771339 2.541128 0.000000 2.820648 4.118248 2.848568 7.894174 3.742437 5.713035 1.466254 6.774742 4.978229 6.140763 4.337699 2.458157 0.000000 1.890495 4.949605 3.411517 8.616059 4.507077 6.463197 2.512388 7.524793 5.622563 6.821716 5.142886 3.254775 1.532628 0.000000 6.938012 4.313584 2.751339 4.850097 2.129458 3.153177 4.078145 4.470587 1.101439 2.226441 3.163245 2.802075 5.170994 5.960207 0.000000 6.259430 4.298451 2.777440 4.835832 2.129151 3.139431 4.081400 4.453458 1.101770 2.225550 3.150838 2.811273 5.171143 5.528900 1.781257 0.000000 7.626063 4.326225 4.920972 2.736480 3.173532 2.126391 5.486515 2.872241 2.234878 1.103006 3.183912 4.488592 6.845270 7.335197 2.996315 2.414118 0.000000 8.175513 4.317438 4.901769 2.748626 3.160905 2.126094 5.468009 2.877623 2.234892 1.103173 3.175156 4.471778 6.830480 7.652486 2.415615 3.005207 1.781562 0.000000 3.304487 1.957477 3.243485 5.953930 2.519297 3.895014 1.030316 4.756036 4.000864 4.706818 2.463577 2.076374 2.183566 3.117545 4.480928 4.454165 5.426685 5.428831 0.000000 2.974167 4.303117 3.857448 8.307580 4.448137 6.203836 2.095646 7.121846 5.786964 6.815585 4.785188 3.319250 1.103101 2.174987 5.970643 6.100258 7.575922 7.454592 2.403958 0.000000 3.789213 4.810837 2.556829 8.322788 3.996917 6.115945 2.098412 7.278836 5.027354 6.333456 4.828611 2.605729 1.106928 2.141682 4.992283 5.214873 7.089179 6.915469 2.992972 1.793163 0.000000 2.434958 5.109373 2.944634 8.394216 4.242464 6.252961 2.759754 7.400556 5.141263 6.412493 5.062103 3.038766 2.194604 1.099109 5.508360 4.857991 6.816632 7.284544 3.477858 3.100555 2.547138 0.000000 2.431555 5.968986 4.181787 9.697264 5.528313 7.532208 3.460672 8.598764 6.602269 7.859415 6.199351 4.205064 2.188804 1.100493 6.845929 6.486441 8.388431 8.656913 4.076373 2.534463 2.477311 1.811590 0.000000 C6H9ClN4O3 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 0 211.54219999999992 AuxInfo=1/0/N:14,13,9,10,12,11,1,7,8,5,6,3,2,4/CRV:5.3,6.3,9.2,12.1,13.1,14.1/rA:23ClO1O1O1NNNN2CCC3C3CCHHHHHHHHH/rB:;;;;;;s4s6;s5;s6s9;s2s5s6;s3s5s7;s7;s1s13;s9;s9;s10;s10;s7;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1859931 0.2808975 0.2441414 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= 5671 NPrTT= 28761 LenC2= 5053 LenP2D= 16885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.70D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1137.48234390677 -1137.47072735138 0.011616555383 -1137.66122983023 -0.190502478846 -1136.36350756037 1.297722269864 -1137.71419640703 -1.350688846662 -1137.78943199139 -0.075235584367 -1137.84254302952 -0.053111038122 -1137.84446205440 -0.001919024880 -1137.84524410592 -0.000782051527 -1137.84528665242 -0.000042546495 -1137.84528930694 -0.000002654523 -1137.84526227344 0.000027033499 -1137.84526111797 0.000001155476 -1137.84526251243 -0.000001394464 -1137.84526250888 0.000000003549 -1137.84526255851 -0.000000049624 -1137.84526256348 -0.000000004970 -1137.84526256382 -0.000000000345 -1137.84526256384 -0.000000000021 -1137.84526256384 0.000000000007 -1137.84526256 20 1.133686981706e+03 -4.669605560905e+03 1.402679214494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 3.01D+02 8.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 3.43D+02 5.75D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 1.17D+00 1.27D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 7.75D-04 3.89D-03. 54 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 1.96D-07 4.60D-05. 13 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 1.78D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 1.80D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.959 -12.404 118.595 -10.236 -5.895 71.568 265.789 -34.930 256.970 -25.634 -26.268 120.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.400S Wed Mar 7 23:18:37 2018 -100.69210 -18.81669 -18.79061 -18.76072 -14.14753 -14.10675 -14.08687 -14.04538 -10.07952 -10.05720 -9.98684 -9.98454 -9.96637 -9.96412 -9.17078 -6.99651 -6.98300 -6.98267 -1.08264 -1.02203 -0.98645 -0.93643 -0.88379 -0.86720 -0.77664 -0.74753 -0.70290 -0.68904 -0.63943 -0.59207 -0.57122 -0.54707 -0.51607 -0.50143 -0.47787 -0.47521 -0.44933 -0.43686 -0.42652 -0.41978 -0.41411 -0.40440 -0.39710 -0.38109 -0.37869 -0.37455 -0.36175 -0.35359 -0.33940 -0.27841 -0.27096 -0.26278 -0.25963 -0.25749 -0.24832 -0.23842 -0.21765 -0.13782 -0.05864 -0.03299 -0.00542 0.01723 0.05013 0.06650 0.07877 0.08685 0.09146 0.09534 0.09974 0.11281 0.11384 0.12391 0.13954 0.15542 0.16438 0.18076 0.18335 0.18692 0.19851 0.21393 0.21624 0.23653 0.24106 0.25485 0.25906 0.26701 0.27904 0.29471 0.30211 0.31342 0.31551 0.32121 0.33210 0.35481 0.37597 0.37927 0.39588 0.41154 0.42254 0.44837 0.46690 0.46800 0.48077 0.51787 0.54144 0.55136 0.56461 0.59172 0.59882 0.60865 0.63345 0.63629 0.64025 0.68278 0.70389 0.70646 0.73072 0.73991 0.76153 0.76925 0.79538 0.81471 0.83544 0.86625 0.88035 0.90023 0.90340 0.90869 0.92237 0.95269 0.98256 0.99218 1.01549 1.05089 1.08783 1.09837 1.11814 1.13446 1.16166 1.19675 1.25191 1.30752 1.35721 1.43506 1.49534 1.56315 1.61714 1.69305 5.89711 5.90429 5.91829 8.63559 22.30198 22.36633 22.46101 22.47366 22.56534 22.58078 31.28842 31.42352 31.45080 31.48236 41.43558 41.49583 41.53991 217.50637 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 Cl O O O N N N N C C C C C C H H H H H H H H H -0.065177 -0.234073 -0.288833 -0.224997 -0.271515 -0.195847 -0.383638 0.114770 -0.350863 -0.403414 0.328510 0.325959 -0.339997 -0.549021 0.272916 0.272207 0.278844 0.278077 0.374956 0.250402 0.252622 0.291168 0.266945 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 Cl O O O N N N N C C C C C C -0.065177 -0.234073 -0.288833 -0.224997 -0.271515 -0.195847 -0.008682 0.114770 0.194259 0.153507 0.328510 0.325959 0.163027 0.009092 0.00000 -3.06259472e-01 1.73324896e+00 9.05309310e-03 1.55958858e+02 -1.24040849e+01 1.18594979e+02 -1.02360692e+01 -5.89463880e+00 7.15684537e+01 -6.4818 -0.0033 -0.0020 -0.0018 5.0061 6.8620 17.8163 27.1755 42.1781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2819 27.1252 42.1366 63.2610 95.4518 114.8406 143.3783 189.3659 208.2988 225.8548 252.1815 317.4290 339.7739 351.0664 383.2723 418.7697 492.0675 601.9559 612.0442 686.1729 692.6609 709.6112 724.4815 739.4888 785.1355 835.9467 841.9124 901.7913 961.8140 992.9061 1025.1773 1075.6593 1086.3488 1095.6835 1147.4419 1167.5561 1193.9940 1195.8569 1210.5691 1247.8024 1253.2004 1262.5429 1313.8341 1326.0719 1352.7616 1368.1472 1383.1573 1437.2809 1445.4765 1483.0324 1497.1693 1529.0264 1627.0228 1682.0863 3008.0978 3027.9098 3041.7331 3062.1326 3079.2094 3084.8985 3104.5783 3150.8132 3403.3210 6.5860 6.3017 2.6446 8.5977 5.6776 3.9693 5.5337 6.8263 7.2483 5.6643 6.2406 6.7942 2.8092 6.2685 9.5690 5.6049 2.9802 4.7061 8.3143 4.6517 6.9081 2.9493 6.7981 1.7736 5.4947 1.1715 2.3298 3.8134 2.5011 2.7241 1.8827 5.1256 3.8193 1.6678 4.2187 1.6688 1.1339 2.5248 1.0740 4.2138 1.3054 3.0881 1.1426 2.3210 2.2318 1.3317 2.8364 1.1045 1.0931 1.0844 1.0948 1.7657 10.2275 7.7002 1.0622 1.0586 1.0602 1.0587 1.1073 1.0998 1.1071 1.1109 1.0815 0.0012 0.0027 0.0028 0.0203 0.0305 0.0308 0.0670 0.1442 0.1853 0.1702 0.2338 0.4033 0.1911 0.4552 0.8282 0.5791 0.4252 1.0047 1.8350 1.2904 1.9528 0.8750 2.1023 0.5714 1.9957 0.4823 0.9730 1.8271 1.3632 1.5823 1.1658 3.4941 2.6557 1.1797 3.2726 1.3403 0.9524 2.1273 0.9273 3.8656 1.2079 2.9002 1.1620 2.4047 2.4063 1.4687 3.1971 1.3443 1.3456 1.4053 1.4459 2.4322 15.9517 12.8365 5.6627 5.7184 5.7794 5.8490 6.1856 6.1667 6.2870 6.4977 7.3802 0.4011 0.4542 1.0009 1.7922 14.6708 1.4200 14.2891 3.5761 1.8946 5.8057 7.6584 10.1984 12.0635 2.3837 0.8792 10.4673 7.8210 19.8716 23.5784 8.9045 9.0056 14.7402 36.1453 139.1963 38.5383 0.5577 5.2029 32.0212 17.8131 30.3340 6.1333 385.9004 243.2719 1.0947 24.2148 3.2988 1.6922 68.7255 0.2846 50.0544 34.8086 310.1812 34.4647 135.3298 84.4519 17.4836 21.1702 19.7038 16.3106 21.4311 33.1496 459.1164 45.4856 419.3096 21.9289 5.4403 14.3693 18.2907 1.0996 7.0484 14.0213 13.5821 123.8704 17 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 -0.17 0.15 -0.10 -0.01 -0.20 0.10 0.15 0.09 -0.05 -0.08 -0.01 0.03 0.07 0.03 -0.02 -0.01 -0.01 -0.02 0.09 -0.11 -0.07 -0.07 -0.09 0.10 0.09 0.17 0.06 0.03 0.14 -0.04 0.02 -0.08 0.04 0.11 0.00 -0.02 0.11 -0.15 -0.02 -0.09 -0.13 0.12 0.02 0.27 0.15 0.22 0.19 0.10 0.12 0.14 0.06 -0.06 0.22 -0.07 0.06 -0.19 -0.03 0.24 -0.06 -0.02 0.16 -0.32 -0.03 -0.22 -0.22 -0.03 -0.07 -0.17 0.24 -0.04 -0.07 -0.04 0.08 0.18 -0.03 0.04 0.02 -0.12 -0.12 -0.19 -0.03 0.04 0.09 -0.07 -0.02 0.00 -0.03 0.07 0.10 -0.09 -0.04 -0.02 -0.01 0.03 0.09 -0.09 -0.09 -0.18 -0.04 0.04 0.11 -0.03 0.06 0.07 -0.05 0.04 -0.01 0.05 -0.03 -0.07 0.16 -0.06 0.21 -0.12 0.20 0.18 -0.35 -0.20 -0.27 0.11 -0.11 -0.41 -0.02 0.09 0.15 -0.09 0.05 -0.02 -0.11 0.05 -0.05 0.08 -0.01 -0.05 0.02 -0.11 -0.16 0.12 0.01 0.00 -0.04 0.00 -0.02 -0.03 -0.01 -0.04 -0.03 -0.02 -0.01 -0.02 0.00 0.00 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