Gaussian 09 GINC-KIMIK2078 CBGUSER 000266114 EM64L-G09RevD.01 4-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 209.54289999999992 0 1 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5643.inp" -scrdir="/scratch/" chk=000266114.chk nprocshared=4 mem=3GB #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 000266114 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 14 14 14 7 25 11 28 11 13 8 13 21 8 9 15 11 16 10 17 18 12 19 20 22 23 24 14 26 27 1.7694 1.4339 0.9932 1.3619 0.9994 1.2105 1.2174 1.4695 1.3948 1.0249 1.5631 1.5307 1.1136 1.5328 1.1327 1.5347 1.107 1.1109 1.5257 1.1105 1.1074 1.0964 1.096 1.0965 1.5178 1.1103 1.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 11 8 8 13 2 2 2 8 8 9 6 6 6 7 7 11 7 7 7 10 10 17 9 9 9 12 12 19 3 3 4 10 10 10 22 22 23 5 5 6 1 1 1 13 13 26 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 25 28 13 21 21 8 9 15 9 15 15 7 11 16 11 16 16 10 17 18 17 18 18 12 19 20 19 20 20 4 8 8 22 23 24 23 24 24 6 14 14 13 26 27 26 27 27 110.388 113.1543 120.5036 115.5182 123.5275 108.6779 105.3265 109.1257 111.9097 109.3798 112.2662 110.678 107.5702 109.97 108.6212 110.7659 109.1561 111.3152 110.5782 108.9438 110.3087 109.4606 106.0835 111.5031 109.1899 110.2412 109.9185 109.7604 106.0811 121.2841 110.4091 128.2879 111.6817 111.8609 111.0541 107.4524 107.1998 107.3466 121.7419 122.0305 116.2131 112.0012 109.0966 108.6144 110.7319 109.112 107.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 25 25 25 28 28 13 13 13 21 21 21 8 8 21 21 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 6 6 7 7 16 16 7 7 7 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 5 5 5 6 6 6 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 11 11 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 15 4 8 7 11 16 7 11 16 5 14 5 14 6 11 16 6 11 16 6 11 16 10 17 18 10 17 18 10 17 18 3 4 3 4 3 4 12 19 20 12 19 20 12 19 20 22 23 24 22 23 24 22 23 24 1 26 27 1 26 27 66.4323 -173.4974 -52.7751 3.1425 -178.3124 129.7493 -111.7279 7.0413 -42.814 75.7088 -165.5219 0.212 -178.4277 172.1573 -6.4823 48.1867 -69.6957 170.4304 -67.7066 174.411 54.5371 167.2348 49.3524 -70.5216 80.0526 -156.9604 -40.7463 -162.0341 -39.0471 77.167 -38.5878 84.3992 -159.3866 103.8435 -77.7407 -136.3185 42.0973 -15.4468 162.969 -178.6555 -56.9986 59.1651 58.2032 179.8601 -63.9763 -58.1604 63.4965 179.6601 60.5261 -59.9557 -179.8681 -60.7076 178.8106 58.8982 -177.0178 62.5004 -57.412 141.8402 -96.1391 21.5513 -39.5244 82.4962 -159.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6148 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.13D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00142 0.00262 0.00314 0.00426 0.00676 0.00804 0.01042 0.01677 0.01877 0.02191 0.03455 0.03553 0.03587 0.03882 0.04390 0.04778 0.04841 0.04957 0.05193 0.05510 0.05560 0.05671 0.06592 0.06792 0.06892 0.07481 0.08291 0.08349 0.12162 0.12220 0.14801 0.15788 0.15966 0.16005 0.16008 0.16039 0.16271 0.16770 0.17395 0.17884 0.19184 0.19844 0.20619 0.21773 0.22066 0.22346 0.24033 0.24863 0.26061 0.26303 0.27404 0.28738 0.29129 0.29639 0.30028 0.31087 0.31877 0.32203 0.32348 0.32531 0.32569 0.32856 0.32883 0.33091 0.34079 0.34102 0.34207 0.35057 0.36063 0.41593 0.43634 0.47524 0.47801 0.49294 0.52674 0.89024 0.97726 RFO step: Lambda=-1.93635403D-07. 1 2 3 0.00188742 0.00000319 0.00000000 0.00000279 0.00000066 0.00000066 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.57969 2.78704 1.88263 2.61712 1.88360 2.37586 2.39869 2.77352 2.59367 1.94044 2.93617 2.89937 2.10150 2.90550 2.09048 2.91921 2.09574 2.09246 2.91597 2.08915 2.09686 2.09057 2.09129 2.08864 2.88788 2.07769 2.07849 1.86650 1.92353 2.12463 2.04910 2.10128 1.90430 1.87495 1.92003 1.96615 1.88057 1.91794 1.93456 1.90813 1.86328 1.92377 1.94349 1.88897 1.96419 1.90424 1.89654 1.91768 1.91008 1.86855 1.96072 1.89468 1.90865 1.92224 1.91165 1.86326 2.13608 1.95579 2.19129 1.93628 1.94303 1.94162 1.87930 1.87986 1.88097 2.17095 2.04782 2.06441 2.01263 1.85329 1.85196 1.91128 1.91144 1.92111 1.19919 -2.94757 -0.86033 0.03232 -3.10047 2.21605 -1.94302 0.09659 -0.78898 1.33514 -2.90843 0.03839 -3.10461 3.03939 -0.10360 0.98685 -1.12807 3.05842 -1.09377 3.07450 0.97781 3.07101 0.95610 -1.14060 1.16367 -2.98623 -0.95459 -3.02192 -0.88862 1.14302 -0.92491 1.20838 -3.04316 1.30639 -1.82607 -2.84618 0.30455 -0.71691 2.43382 -3.09046 -0.96040 1.06632 1.06704 -3.08608 -1.05937 -0.97995 1.15012 -3.10635 1.05401 -1.03855 -3.13684 -1.06032 3.13031 1.03202 -3.10448 1.08615 -1.01214 -3.09639 -1.00808 1.10008 0.04651 2.13482 -2.04021 -0.00004 -0.00010 0.00001 0.00005 0.00000 -0.00001 0.00006 -0.00004 -0.00007 0.00003 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00005 0.00000 -0.00006 0.00007 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00008 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00046 -0.00012 -0.00007 -0.00005 -0.00003 -0.00014 -0.00004 -0.00012 -0.00002 -0.00002 0.00006 -0.00004 0.00001 0.00018 0.00000 -0.00002 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00018 0.00002 -0.00001 0.00009 0.00016 0.00010 0.00009 0.00002 0.00003 0.00028 0.00003 -0.00016 -0.00007 -0.00010 -0.00004 0.00012 0.00011 -0.00024 0.00001 0.00005 0.00012 -0.00029 0.00017 -0.00003 0.00007 -0.00004 -0.00005 0.00008 -0.00004 0.00003 0.00003 -0.00007 0.00021 -0.00005 -0.00015 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00016 -0.00007 -0.00008 0.00001 -0.00024 -0.00002 0.00024 0.00005 -0.00004 0.00076 0.00075 0.00081 -0.00004 -0.00018 0.00168 0.00144 0.00162 0.00000 -0.00024 -0.00005 -0.00040 -0.00041 0.00133 0.00132 0.00033 0.00036 0.00045 0.00006 0.00009 0.00018 0.00034 0.00037 0.00046 -0.00138 -0.00155 -0.00167 -0.00126 -0.00142 -0.00154 -0.00153 -0.00170 -0.00181 -0.00142 -0.00157 -0.00154 -0.00169 -0.00165 -0.00180 -0.00071 -0.00064 -0.00069 -0.00040 -0.00032 -0.00038 -0.00036 -0.00029 -0.00035 0.00021 0.00019 0.00023 0.00011 0.00009 0.00013 0.00015 0.00013 0.00017 -0.00229 -0.00243 -0.00230 -0.00229 -0.00242 -0.00229 -0.00037 -0.00021 -0.00003 0.00013 0.00000 -0.00002 0.00004 -0.00009 -0.00011 0.00003 0.00007 0.00006 -0.00003 -0.00002 0.00007 -0.00007 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00022 0.00000 -0.00001 0.00012 -0.00019 0.00009 -0.00019 0.00006 -0.00039 0.00032 0.00013 0.00005 -0.00014 0.00003 -0.00006 0.00033 0.00016 -0.00044 0.00017 -0.00014 0.00011 -0.00008 0.00021 -0.00009 -0.00008 -0.00008 -0.00001 0.00000 0.00009 0.00004 -0.00002 -0.00011 0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00007 0.00011 -0.00005 -0.00001 0.00016 0.00007 -0.00019 -0.00006 0.00005 0.00118 0.00120 0.00150 -0.00033 -0.00032 -0.00064 -0.00101 -0.00091 -0.00030 -0.00066 -0.00057 0.00008 0.00015 -0.00030 -0.00023 0.00000 -0.00008 0.00026 -0.00018 -0.00026 0.00009 -0.00015 -0.00023 0.00012 0.00099 0.00090 0.00087 0.00075 0.00066 0.00063 0.00063 0.00054 0.00051 -0.00270 -0.00268 -0.00284 -0.00282 -0.00299 -0.00297 -0.00055 -0.00050 -0.00058 -0.00046 -0.00041 -0.00049 -0.00026 -0.00022 -0.00029 -0.00045 -0.00040 -0.00044 -0.00047 -0.00042 -0.00046 -0.00036 -0.00031 -0.00035 -0.00070 -0.00065 -0.00074 -0.00077 -0.00071 -0.00080 0.00009 -0.00033 -0.00010 0.00008 -0.00003 -0.00016 -0.00001 -0.00021 -0.00013 0.00001 0.00013 0.00002 -0.00002 0.00016 0.00007 -0.00008 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00021 -0.00003 0.00019 -0.00010 0.00007 -0.00036 0.00060 0.00016 -0.00011 -0.00021 -0.00007 -0.00010 0.00045 0.00027 -0.00067 0.00018 -0.00008 0.00023 -0.00037 0.00038 -0.00012 -0.00001 -0.00013 -0.00006 0.00009 0.00005 0.00007 0.00002 -0.00017 0.00025 -0.00012 -0.00013 0.00003 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00009 0.00004 -0.00013 -0.00001 -0.00008 0.00004 0.00005 -0.00001 0.00001 0.00193 0.00195 0.00231 -0.00037 -0.00050 0.00104 0.00043 0.00071 -0.00029 -0.00090 -0.00062 -0.00032 -0.00026 0.00103 0.00110 0.00032 0.00027 0.00071 -0.00012 -0.00017 0.00027 0.00019 0.00014 0.00058 -0.00039 -0.00065 -0.00079 -0.00051 -0.00076 -0.00091 -0.00090 -0.00115 -0.00130 -0.00412 -0.00425 -0.00438 -0.00451 -0.00463 -0.00476 -0.00125 -0.00114 -0.00127 -0.00085 -0.00074 -0.00087 -0.00062 -0.00051 -0.00064 -0.00024 -0.00021 -0.00021 -0.00036 -0.00033 -0.00033 -0.00021 -0.00018 -0.00018 -0.00300 -0.00307 -0.00304 -0.00306 -0.00313 -0.00310 3.57978 2.78671 1.88254 2.61720 1.88357 2.37570 2.39868 2.77331 2.59353 1.94045 2.93630 2.89939 2.10148 2.90567 2.09055 2.91913 2.09579 2.09247 2.91596 2.08913 2.09688 2.09059 2.09131 2.08864 2.88792 2.07771 2.07847 1.86671 1.92350 2.12482 2.04900 2.10135 1.90393 1.87556 1.92019 1.96604 1.88036 1.91786 1.93446 1.90857 1.86356 1.92310 1.94367 1.88888 1.96442 1.90387 1.89692 1.91756 1.91007 1.86842 1.96066 1.89476 1.90870 1.92232 1.91167 1.86309 2.13632 1.95567 2.19115 1.93631 1.94301 1.94166 1.87926 1.87985 1.88096 2.17104 2.04786 2.06428 2.01262 1.85320 1.85200 1.91133 1.91143 1.92112 1.20113 -2.94562 -0.85802 0.03195 -3.10097 2.21708 -1.94259 0.09730 -0.78927 1.33423 -2.90906 0.03806 -3.10487 3.04043 -0.10251 0.98717 -1.12779 3.05914 -1.09389 3.07433 0.97808 3.07120 0.95624 -1.14002 1.16328 -2.98687 -0.95538 -3.02242 -0.88939 1.14211 -0.92581 1.20723 -3.04446 1.30227 -1.83031 -2.85056 0.30003 -0.72155 2.42905 -3.09172 -0.96153 1.06505 1.06619 -3.08682 -1.06023 -0.98057 1.14961 -3.10699 1.05377 -1.03876 -3.13705 -1.06068 3.12997 1.03169 -3.10468 1.08597 -1.01232 -3.09939 -1.01115 1.09704 0.04345 2.13169 -2.04330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.007098 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804689e-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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 14 14 14 7 25 11 28 11 13 8 13 21 8 9 15 11 16 10 17 18 12 19 20 22 23 24 14 26 27 1.8943 1.4748 0.9962 1.3849 0.9968 1.2572 1.2693 1.4677 1.3725 1.0268 1.5538 1.5343 1.1121 1.5375 1.1062 1.5448 1.109 1.1073 1.5431 1.1055 1.1096 1.1063 1.1067 1.1053 1.5282 1.0995 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 11 8 8 13 2 2 2 8 8 9 6 6 6 7 7 11 7 7 7 10 10 17 9 9 9 12 12 19 3 3 4 10 10 10 22 22 23 5 5 6 1 1 1 13 13 26 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 25 28 13 21 21 8 9 15 9 15 15 7 11 16 11 16 16 10 17 18 17 18 18 12 19 20 19 20 20 4 8 8 22 23 24 23 24 24 6 14 14 13 26 27 26 27 27 106.9426 110.2103 121.7325 117.4047 120.3947 109.1081 107.4269 110.0096 112.6519 107.7485 109.8898 110.8424 109.3275 106.7583 110.2238 111.3537 108.2299 112.5397 109.1051 108.6637 109.8749 109.4393 107.0599 112.3411 108.557 109.3576 110.1363 109.5295 106.7568 122.3881 112.0583 125.5514 110.9405 111.3274 111.2467 107.6757 107.7081 107.7718 124.3862 117.3317 118.282 115.3153 106.1855 106.1095 109.5083 109.5177 110.0714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 25 25 25 28 28 13 13 13 21 21 21 8 8 21 21 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 6 6 7 7 16 16 7 7 7 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 5 5 5 6 6 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 7 7 7 11 11 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 15 4 8 7 11 16 7 11 16 5 14 5 14 6 11 16 6 11 16 6 11 16 10 17 18 10 17 18 10 17 18 3 4 3 4 3 4 12 19 20 12 19 20 12 19 20 22 23 24 22 23 24 22 23 24 1 26 27 1 26 68.7086 -168.8835 -49.2932 1.8517 -177.6438 126.9701 -111.3271 5.5343 -45.2051 76.4977 -166.6409 2.1994 -177.8811 174.1444 -5.9361 56.5422 -64.6334 175.2348 -62.6685 176.1559 56.0241 175.956 54.7803 -65.3514 66.6732 -171.0982 -54.6937 -173.143 -50.9144 65.49 -52.9935 69.235 -174.3605 74.8506 -104.6258 -163.0742 17.4493 -41.0762 139.4474 -177.0705 -55.0266 61.0955 61.1368 -176.8193 -60.6972 -56.1467 65.8972 -177.9807 60.3905 -59.5044 -179.7274 -60.7518 179.3533 59.1303 -177.8734 62.2317 -57.9913 -177.4101 -57.7585 63.03 2.6647 122.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.014138 0.000000 5.358268 4.296057 0.000000 5.051685 2.901819 2.243209 0.000000 3.795744 4.826651 3.761470 4.816209 0.000000 2.985353 2.775354 3.233649 3.119868 2.283470 0.000000 5.315284 1.433871 3.583605 2.957646 4.034866 2.494924 0.000000 4.397182 2.436127 2.379129 2.472688 2.790720 1.469458 1.563079 0.000000 5.725004 2.357844 4.796261 4.458027 4.117366 3.076500 1.530735 2.563588 0.000000 7.132644 3.059820 5.936146 5.395807 5.610964 4.556359 2.531095 3.902643 1.534727 0.000000 4.769062 2.982375 1.361870 1.210466 3.752831 2.422571 2.514547 1.532848 3.888077 5.011899 0.000000 7.851224 4.374884 7.202419 6.824585 6.215959 5.509659 3.888515 5.076223 2.529772 1.525702 6.349128 0.000000 2.728890 4.100036 3.821934 4.304285 1.217416 1.394799 3.644157 2.487065 3.844139 5.376922 3.442457 6.067014 0.000000 1.769396 4.944978 5.119806 5.328977 2.397085 2.473777 4.824462 3.847935 4.886460 6.363931 4.674488 6.887696 1.517840 0.000000 6.291173 2.083835 3.570987 2.989047 4.790464 3.438079 1.113584 2.199650 2.207941 2.665647 2.663063 4.140233 4.563100 5.838406 0.000000 4.968542 3.417480 2.408946 3.322370 2.345668 2.139899 2.231956 1.132682 2.797119 4.109735 2.184504 5.120112 2.571710 4.078622 2.632811 0.000000 5.906421 3.302847 4.729644 4.907860 3.585087 3.216810 2.181708 2.666106 1.107014 2.181791 4.097788 2.771512 3.630768 4.784092 2.722423 2.436748 0.000000 5.110090 2.443237 5.313536 4.814671 4.064014 2.900971 2.163678 2.941792 1.110948 2.173859 4.316046 2.759563 3.563720 4.302587 3.089467 3.330097 1.772317 0.000000 7.217483 2.744550 6.272140 5.325644 6.247664 4.829825 2.745366 4.265341 2.170009 1.110477 5.188238 2.171483 5.825412 6.698455 2.854384 4.721641 3.093852 2.523675 0.000000 7.826479 3.545286 5.810127 5.430533 5.973331 5.050604 2.777803 4.104237 2.181203 1.107377 5.031407 2.167134 5.892498 7.042496 2.465873 4.164859 2.551539 3.096471 1.772202 0.000000 2.697748 2.378848 3.871200 3.135974 3.212667 1.024852 2.659991 2.123009 3.273748 4.621131 2.821000 5.593128 2.138896 2.682558 3.655529 3.029073 3.703803 2.881400 4.668032 5.238543 0.000000 7.467439 4.456961 7.596716 7.099840 6.231416 5.464024 4.215237 5.321097 2.803937 2.183107 6.659975 1.096424 5.946301 6.540845 4.697447 5.472239 3.138671 2.577586 2.533600 3.091719 5.422458 0.000000 8.037227 4.983682 7.209763 7.171507 5.935114 5.643022 4.229048 5.180256 2.801972 2.185021 6.528902 1.096015 5.991098 6.870056 4.470295 4.986127 2.590333 3.125320 3.097455 2.543544 5.904792 1.767542 0.000000 8.869354 5.091065 8.039914 7.563029 7.287634 6.519381 4.699611 6.001162 3.488506 2.175343 7.175759 1.096512 7.141226 7.963855 4.773156 6.062670 3.781405 3.769677 2.512763 2.499399 6.554391 1.765078 1.766414 0.000000 5.145308 0.993241 4.011265 2.212006 5.235515 3.099001 2.008685 2.675356 3.247998 3.887025 2.665494 5.280228 4.491575 5.335842 2.321327 3.733890 4.113391 3.416363 3.498574 4.196009 2.664369 5.418434 5.887757 5.931654 0.000000 2.376734 5.012810 5.924020 5.956117 2.984723 2.947928 4.966908 4.292716 4.723647 6.096992 5.335217 6.413262 2.174772 1.110264 6.045160 4.536327 4.657690 3.952324 6.417920 6.897362 2.987761 5.922417 6.415288 7.474648 5.560832 0.000000 2.373110 5.989185 5.577972 6.113846 2.558372 3.375272 5.741028 4.625098 5.768220 7.260581 5.374561 7.707653 2.157210 1.114461 6.704191 4.652620 5.505016 5.245460 7.683735 7.889187 3.729722 7.378626 7.568523 8.798411 6.354418 1.790004 0.000000 5.863799 4.923094 0.999365 2.386803 4.645718 4.053204 4.373172 3.284568 5.685899 6.750971 1.980843 8.077808 4.660215 5.847271 4.244380 3.404310 5.686430 6.204013 7.001387 6.570641 4.568417 8.489179 8.128572 8.872609 4.463337 6.713735 6.266107 0.000000 0.6385931 0.3582428 0.2896455 -14.03699 -10.05413 -10.01896 -9.96788 -9.96739 -9.96613 -9.89652 -9.89108 -9.87835 -9.18922 -7.01493 -7.00096 -7.00058 -1.05799 -0.99179 -0.97153 -0.95035 -0.86215 -0.81339 -0.73227 -0.70591 -0.65444 -0.64497 -0.59301 -0.56044 -0.54378 -0.52817 -0.50043 -0.47761 -0.45317 -0.44520 -0.43737 -0.42751 -0.41411 -0.40200 -0.39733 -0.39065 -0.38335 -0.36325 -0.36028 -0.34833 -0.34552 -0.33103 -0.31053 -0.29926 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41.50946 41.51640 41.54456 217.54911 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70845 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22406 0.97369 1.01212 1.08340 0.91991 1.79954 1.79970 1.78946 0.22773 0.22749 0.22819 0.88093 0.88562 0.75696 0.89602 0.88347 0.66363 1.13229 0.85952 0.93934 0.91310 1.30883 1.14383 1.00948 0.50538 0.36514 0.27465 1.13233 0.85939 0.95498 0.87194 1.18175 1.10236 1.17905 0.41160 0.31170 0.38250 1.13244 0.85924 0.97222 0.82847 1.10631 1.18816 1.12205 0.39489 0.34557 0.27041 1.13244 0.85924 0.97225 0.83833 1.16174 1.18144 1.06824 0.39887 0.40787 0.19809 1.15916 0.83117 0.82310 0.71359 1.07827 1.03508 0.99702 0.31752 0.27145 0.14825 1.17445 0.81403 0.74208 0.58813 0.88459 0.94501 0.71470 0.05172 0.21030 -0.01542 1.17430 0.81405 0.72789 0.63394 0.85654 0.80222 0.95173 0.02233 0.00525 0.21930 1.17427 0.81417 0.72772 0.61040 0.87793 0.86746 0.92656 0.05515 0.10373 0.20088 1.17427 0.81427 0.72375 0.60740 0.85503 0.88310 0.92621 0.07590 0.10705 0.19731 1.17461 0.81380 0.81181 0.21577 0.75676 0.89508 0.80727 0.14969 0.11944 0.07855 1.17422 0.81434 0.72611 0.67644 0.91505 0.88496 0.92083 0.21325 0.15969 0.22415 1.17449 0.81419 0.79603 0.18331 0.80876 0.82775 0.87492 0.08121 0.09200 0.02975 1.17429 0.81407 0.72508 0.85024 0.92542 0.92186 0.81963 0.22229 0.17921 0.11906 0.51470 0.27976 0.49073 0.21798 0.51299 0.28331 0.50822 0.27675 0.51105 0.25880 0.51522 0.29434 0.47990 0.18530 0.51452 0.26903 0.51493 0.27274 0.51488 0.26369 0.47546 0.15277 0.50253 0.21489 0.49896 0.20531 0.46878 0.14953 1.0445 0.6852 0.1706 1.2608 -90.9125 -79.8858 -100.9069 -1.1580 2.4281 5.6269 -0.3441 10.6826 -10.3385 -1.1580 2.4281 5.6269 9.4990 54.8369 31.0809 -23.2273 24.3006 27.3417 13.7189 24.7301 30.2011 -4.7752 -3108.8228 -1288.8374 -666.6535 -45.0932 -164.0829 -67.3988 33.5816 -97.9911 -62.6079 -700.0700 -667.9582 -364.5865 -23.8021 -86.3375 -33.0458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767056 0.000000 5.525383 4.324795 0.000000 5.769646 2.833677 2.316036 0.000000 4.073566 4.984232 3.639440 5.040118 0.000000 3.031400 2.874535 3.017502 3.356482 2.337270 0.000000 5.067625 1.474838 3.753197 2.863250 4.081121 2.488171 0.000000 4.472029 2.467708 2.425149 2.488481 2.868693 1.467684 1.553756 0.000000 5.154829 2.425806 4.966297 4.388505 4.140066 3.035611 1.534279 2.569901 0.000000 6.336339 3.003506 6.261174 5.280368 5.664316 4.495218 2.560742 3.947014 1.544778 0.000000 5.161767 2.982575 1.384921 1.257248 3.827166 2.451898 2.535705 1.537525 3.914663 5.089290 0.000000 6.858426 4.372897 7.515119 6.747917 6.256872 5.444519 3.934502 5.134031 2.565068 1.543066 6.435838 0.000000 2.898174 4.183303 3.561289 4.538960 1.269332 1.372509 3.609808 2.481300 3.772914 5.292555 3.461384 5.969622 0.000000 1.894292 5.079908 4.785634 5.681763 2.393299 2.491343 4.820746 3.867203 4.815838 6.229718 4.729612 6.707521 1.528201 0.000000 6.144833 2.129379 3.892726 2.813797 4.771307 3.425413 1.112065 2.168938 2.179828 2.758077 2.705144 4.221829 4.497687 5.815615 0.000000 5.043052 3.437391 2.548713 3.258777 2.371232 2.077048 2.211251 1.106232 2.815209 4.224299 2.156826 5.252985 2.513149 4.033572 2.557867 0.000000 5.581138 3.385647 4.976685 4.839387 3.723927 3.293543 2.167433 2.736385 1.109017 2.186576 4.153081 2.824807 3.704053 4.862795 2.567689 2.522205 0.000000 4.266739 2.608575 5.247069 4.796227 3.914883 2.734629 2.160418 2.844959 1.107280 2.179666 4.259198 2.777791 3.331421 4.083993 3.084898 3.203542 1.782276 0.000000 6.258415 2.613889 6.488173 5.173492 6.224159 4.685076 2.752790 4.239304 2.166919 1.105529 5.203310 2.185813 5.652366 6.471991 3.007494 4.761643 3.088430 2.534888 0.000000 7.227328 3.445642 6.330054 5.288711 6.117859 5.061440 2.814863 4.214271 2.180342 1.109608 5.180657 2.181062 5.894953 6.995241 2.554137 4.371128 2.521358 3.094258 1.777855 0.000000 2.487042 2.531909 3.635127 3.466738 3.245632 1.026835 2.699992 2.143784 3.249498 4.530889 2.883904 5.484238 2.089089 2.658670 3.722766 2.989367 3.790036 2.758999 4.488359 5.215742 0.000000 6.247395 4.485007 7.735895 7.035783 6.163804 5.319529 4.243291 5.311632 2.833577 2.196616 6.677408 1.106284 5.747593 6.247143 4.773078 5.514130 3.203711 2.592180 2.544569 3.107081 5.236691 0.000000 7.204715 5.013374 7.588879 7.113866 6.032987 5.638352 4.275619 5.277479 2.832693 2.201794 6.648165 1.106664 5.966322 6.768632 4.495311 5.162358 2.641368 3.129365 3.113014 2.553024 5.860279 1.786625 0.000000 7.808548 5.045904 8.420817 7.463687 7.350336 6.453765 4.753195 6.073014 3.528647 2.199712 7.282019 1.105258 7.048142 7.771161 4.892597 6.229301 3.833652 3.799394 2.538328 2.523851 6.430849 1.785858 1.786890 0.000000 5.217814 0.996247 4.003439 2.112142 5.401100 3.254973 2.005993 2.686573 3.276885 3.815245 2.642535 5.261962 4.623058 5.561932 2.303285 3.702001 4.132810 3.559543 3.389512 4.055989 2.932187 5.447309 5.883633 5.871414 0.000000 2.440957 5.628385 5.666921 6.543784 2.690719 3.217857 5.273783 4.493973 4.945554 6.277618 5.562265 6.501691 2.160188 1.099467 6.277549 4.518071 4.880209 4.126093 6.610692 7.098290 3.411220 5.951501 6.468279 7.565661 6.243708 0.000000 2.440151 5.901671 4.868622 6.073175 2.725576 3.186103 5.637402 4.488257 5.786479 7.242838 5.094553 7.770870 2.160624 1.099890 6.569085 4.584192 5.774290 5.128921 7.487377 7.953396 3.407891 7.338277 7.793308 8.842069 6.257859 1.802394 0.000000 6.165357 4.878634 0.996756 2.406246 4.580522 3.873142 4.484220 3.299982 5.808452 7.019501 1.966040 8.343644 4.462018 5.573807 4.508495 3.506713 5.883650 6.115319 7.160871 7.028947 4.349662 8.588436 8.465328 9.204532 4.376545 6.515308 5.554584 0.000000 0.5373470 0.4030511 0.2969208 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= 171 171 171 171 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6153 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1127.69105275589 -1127.55042173380 0.140631022090 -1127.91614070152 -0.365718967716 -1127.94545206839 -0.029311366869 -1128.05710620084 -0.111654132451 -1128.06153360530 -0.004427404465 -1128.06196448292 -0.000430877619 -1128.06226456820 -0.000300085275 -1128.06227328983 -0.000008721633 -1128.06215429601 0.000118993821 -1128.06215430548 -0.000000009473 -1128.06215440899 -0.000000103505 -1128.06215451039 -0.000000101406 -1128.06215453842 -0.000000028023 -1128.06215453904 -0.000000000628 -1128.06215453910 -0.000000000057 -1128.06215453907 0.000000000026 -1128.06215454 17 1.124378284652e+03 -4.769572178767e+03 1.461070982719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10927495e-01 2.69582911e-01 6.71196888e-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 27 28 17 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019511413 0.013531571 -0.039470164 -0.000522318 0.001671651 -0.028668001 -0.014331437 0.007117041 0.026003108 0.009687096 0.030832930 -0.065180386 -0.002601914 -0.004228525 0.070248086 0.003744218 -0.003756986 0.005292094 -0.007461609 -0.005262258 0.011724483 0.004771218 0.002092787 0.010241658 0.000699770 0.000213227 0.004108500 0.001524246 0.002008178 -0.004861714 0.000007583 -0.030520966 0.048768359 0.006185277 -0.001794651 -0.000397766 0.010052516 0.009680120 -0.058323658 0.005694078 -0.027183779 0.031257762 -0.000619210 -0.002860532 0.005691108 -0.003686798 0.001317959 -0.019144046 0.000851408 0.001487481 0.001546116 -0.000232593 0.003672405 0.000414808 -0.001538968 -0.000621011 0.001750027 -0.000714630 0.000642814 0.001706930 -0.002385459 -0.001204520 0.000042467 -0.002809983 -0.004131472 -0.004111073 -0.001824775 -0.001320016 0.006502380 0.006207186 -0.000001593 -0.000580365 -0.000697677 0.001794044 0.000938543 -0.000781172 0.004424705 0.000377643 0.007806244 0.005359201 -0.003280240 0.002489115 -0.002959806 -0.002596660 0.070248086 0.016909337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.08223200743 -1128.08245900744 -0.000227000011 -1128.08245914341 -0.000000135967 -1128.08245928404 -0.000000140632 -1128.08246071006 -0.000001426021 -1128.08234228676 0.000118423303 -1128.08234255027 -0.000000263512 -1128.08234253387 0.000000016400 -1128.08234255572 -0.000000021852 -1128.08234256194 -0.000000006216 -1128.08234256213 -0.000000000196 -1128.08234256215 -0.000000000013 -1128.08234256217 -0.000000000024 -1128.08234256 13 1.123717842447e+03 -4.752601959981e+03 1.452939075897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708448 -18.838312 -18.798352 -18.764123 -18.755726 -14.050058 -10.066065 -10.026239 -9.976994 -9.975558 -9.968940 -9.898984 -9.890282 -9.880946 -9.187057 -7.012727 -6.999582 -6.998689 -1.047879 -0.970294 -0.967227 -0.934677 -0.871188 -0.787577 -0.734716 -0.707877 -0.659403 -0.648478 -0.595825 -0.563461 -0.549916 -0.526210 -0.500453 -0.472370 -0.454792 -0.445935 -0.439308 -0.436768 -0.408443 -0.402941 -0.396935 -0.383365 -0.377467 -0.361621 -0.358895 -0.347186 -0.341935 -0.331990 -0.308460 -0.304637 -0.292011 -0.289372 -0.283138 -0.281706 -0.273491 -0.264831 -0.243761 -0.228362 -0.224395 -0.086935 -0.047370 -0.039742 0.016550 0.050641 0.072447 0.082213 0.090541 0.097345 0.109289 0.112596 0.125364 0.131584 0.141502 0.143928 0.151995 0.161143 0.171315 0.173292 0.179404 0.190121 0.195548 0.200598 0.210953 0.215088 0.234135 0.237219 0.249291 0.260781 0.265908 0.271746 0.281305 0.284943 0.295482 0.309777 0.319080 0.333191 0.350541 0.358229 0.373218 0.386912 0.397980 0.412560 0.423802 0.428032 0.446264 0.464629 0.469905 0.481820 0.491452 0.500738 0.512290 0.579087 0.583220 0.587826 0.594022 0.611806 0.638768 0.657107 0.667717 0.687195 0.715849 0.735448 0.750958 0.765369 0.777136 0.797762 0.823392 0.826297 0.852456 0.862988 0.870391 0.882042 0.912715 0.926644 0.942631 0.977060 0.988340 1.020592 1.040365 1.048050 1.064169 1.065231 1.080306 1.088837 1.118356 1.124852 1.143480 1.181157 1.199622 1.222896 1.237696 1.330944 1.427960 1.478775 1.572595 1.662326 1.688996 1.720334 5.882556 5.900172 5.914567 8.673202 22.354195 22.397263 22.495774 22.555810 22.571677 22.620680 22.649270 22.677092 31.478781 41.430517 41.498535 41.516155 41.531298 217.550088 137.017104 29.115623 29.117100 29.118291 29.117665 22.044907 15.956879 15.957956 15.956321 15.956367 15.959735 15.956804 15.958543 15.957664 21.398420 20.480044 20.496848 20.498270 2.507355 2.439106 2.809307 2.519234 2.168073 2.447283 1.737004 1.570166 2.011131 1.629207 1.781031 1.609569 1.600574 1.300703 1.517237 1.612267 1.368812 2.045892 1.748475 1.305825 1.559303 1.694446 1.079428 1.503685 1.737729 2.110151 2.165030 1.672263 1.321058 1.168505 1.821271 2.174333 1.276771 1.740796 2.146354 1.410968 2.274427 2.370877 2.206565 2.289832 2.342340 2.343156 2.579621 2.203031 1.586208 1.866627 1.447397 1.480175 1.140290 1.521644 1.699731 1.267260 1.433946 1.468029 1.510365 1.383802 1.822777 1.391082 1.418684 1.603863 1.068356 1.502887 1.609198 1.427024 1.617747 1.617320 1.567041 1.609687 1.458025 1.486980 2.031152 1.208528 1.705349 1.533725 1.416640 1.714037 1.664864 1.602394 1.887451 2.478371 1.906841 1.501677 2.332161 2.072890 2.107731 2.199540 2.741773 2.155136 2.382236 2.405968 3.449723 2.332448 2.183417 2.416279 2.656517 2.777356 2.029031 2.548496 2.297545 2.561887 2.389940 2.966034 2.607728 3.081367 2.677971 2.631350 2.800083 2.885058 2.713821 2.731230 2.870349 2.878041 3.052532 2.989902 2.877782 2.959111 3.038188 3.106546 3.018440 2.693655 2.897124 3.077446 2.627735 2.859623 2.713018 2.716870 2.625981 2.890785 2.623641 2.742844 2.728998 2.746047 2.734456 2.940101 3.229971 3.573101 4.833423 5.110213 5.169078 4.878018 16.519010 16.563504 16.524370 34.775848 57.408886 57.404859 57.411395 57.383767 57.412113 57.393579 57.384511 57.374987 80.073701 105.854022 105.844461 105.847558 105.845024 561.751109 1.123717842447D+03 PT2493.300S Sun Mar 4 10:16:57 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C H H H H H H H H H H H H H H 0.004261 -0.451570 -0.387601 -0.219753 -0.218522 -0.374632 -0.109596 -0.207548 -0.358270 -0.364308 0.177219 -0.709036 0.317583 -0.751151 0.205538 0.291293 0.203698 0.215034 0.230149 0.190438 0.334797 0.216449 0.212331 0.221423 0.371770 0.282578 0.295733 0.381693 0.00000 -14.05006 -10.06607 -10.02624 -9.97699 -9.97556 -9.96894 -9.89898 -9.89028 -9.88095 -9.18706 -7.01273 -6.99958 -6.99869 -1.04788 -0.97029 -0.96723 -0.93468 -0.87119 -0.78758 -0.73472 -0.70788 -0.65940 -0.64848 -0.59582 -0.56346 -0.54992 -0.52621 -0.50045 -0.47237 -0.45479 -0.44594 -0.43931 -0.43677 -0.40844 -0.40294 -0.39693 -0.38337 -0.37747 -0.36162 -0.35889 -0.34719 -0.34193 -0.33199 -0.30846 -0.30464 -0.29201 -0.28937 -0.28314 -0.28171 -0.27349 -0.26483 -0.24376 -0.22836 -0.22440 -0.08693 -0.04737 -0.03974 0.01655 0.05064 0.07245 0.08221 0.09054 0.09735 0.10929 0.11260 0.12536 0.13158 0.14150 0.14393 0.15200 0.16114 0.17131 0.17329 0.17940 0.19012 0.19555 0.20060 0.21095 0.21509 0.23413 0.23722 0.24929 0.26078 0.26591 0.27175 0.28130 0.28494 0.29548 0.30978 0.31908 0.33319 0.35054 0.35823 0.37322 0.38691 0.39798 0.41256 0.42380 0.42803 0.44626 0.46463 0.46991 0.48182 0.49145 0.50074 0.51229 0.57909 0.58322 0.58783 0.59402 0.61181 0.63877 0.65711 0.66772 0.68720 0.71585 0.73545 0.75096 0.76537 0.77714 0.79776 0.82339 0.82630 0.85246 0.86299 0.87039 0.88204 0.91272 0.92664 0.94263 0.97706 0.98834 1.02059 1.04037 1.04805 1.06417 1.06523 1.08031 1.08884 1.11836 1.12485 1.14348 1.18116 1.19962 1.22290 1.23770 1.33094 1.42796 1.47877 1.57260 1.66233 1.68900 1.72033 5.88256 5.90017 5.91457 8.67320 22.35420 22.39726 22.49577 22.55581 22.57168 22.62068 22.64927 22.67709 31.47878 41.43052 41.49853 41.51615 41.53130 217.55009 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70845 -18.83831 -18.79835 -18.76412 -18.75573 -14.05006 -10.06607 -10.02624 -9.97699 -9.97556 -9.96894 -9.89898 -9.89028 -9.88095 -9.18706 -7.01273 -6.99958 -6.99869 -1.04788 -0.97029 -0.96723 -0.93468 -0.87119 -0.78758 -0.73472 -0.70788 -0.65940 -0.64848 -0.59582 -0.56346 -0.54992 -0.52621 -0.50045 -0.47237 -0.45479 -0.44594 -0.43931 -0.43677 -0.40844 -0.40294 -0.39693 -0.38337 -0.37747 -0.36162 -0.35889 -0.34719 -0.34193 -0.33199 -0.30846 -0.30464 -0.29201 -0.28937 -0.28314 -0.28171 -0.27349 -0.26483 -0.24376 -0.22836 -0.22440 -0.08693 -0.04737 -0.03974 0.01655 0.05064 0.07245 0.08221 0.09054 0.09735 0.10929 0.11260 0.12536 0.13158 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0.23909 0.12644 -0.02701 -0.23461 -0.19472 -0.41817 -0.40085 -0.68503 0.17213 -0.84942 -0.18211 -0.96323 -0.50150 0.58977 0.05952 -0.62823 0.04259 0.99346 -0.40946 -0.33994 -0.03565 -0.31404 0.17050 0.15646 -0.06995 -0.20675 -0.22420 0.01617 -0.04691 -0.37164 -0.42741 0.03593 -0.10701 0.23366 0.03435 -0.02479 -0.37359 -0.32850 -0.08213 0.16181 0.35656 0.26903 0.18222 -0.00539 0.00126 0.00667 0.00703 0.01277 0.00932 -0.06290 -0.00292 0.02862 -0.05393 0.02917 0.00221 0.01365 -0.00225 -0.00106 -0.00713 0.00753 0.00135 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22403 0.97418 1.01190 1.08430 0.92671 1.80270 1.80267 1.78186 0.22776 0.22774 0.22933 0.91769 0.91728 0.65313 0.98211 0.98726 0.57586 1.13235 0.85947 0.94190 0.92889 1.32238 1.11230 1.00330 0.52532 0.33295 0.30494 1.13237 0.85934 0.95788 0.88491 1.10222 1.13074 1.21196 0.32275 0.33394 0.44233 1.13253 0.85917 0.97498 0.85603 1.17539 1.15159 1.05008 0.40692 0.32130 0.31732 1.13255 0.85916 0.97562 0.86471 1.13796 1.20482 1.02655 0.41010 0.42634 0.21886 1.15916 0.83113 0.82624 0.70277 1.08353 1.02274 1.00790 0.32147 0.24995 0.15726 1.17447 0.81402 0.73748 0.60578 0.87868 0.94284 0.71345 0.05922 0.19654 -0.01131 1.17429 0.81402 0.73036 0.61926 0.86451 0.80007 0.95707 0.01822 0.00228 0.19800 1.17428 0.81418 0.72636 0.61763 0.88030 0.86875 0.91884 0.06596 0.10289 0.19328 1.17429 0.81428 0.72280 0.61637 0.84953 0.87683 0.93007 0.08292 0.09383 0.19863 1.17470 0.81385 0.81105 0.24717 0.76967 0.88979 0.75409 0.11043 0.12536 0.13182 1.17426 0.81436 0.72462 0.68718 0.91026 0.87549 0.91511 0.21618 0.15709 0.22440 1.17454 0.81422 0.79625 0.19987 0.79568 0.82835 0.86362 0.12015 0.08070 0.01976 1.17446 0.81402 0.73439 0.83450 0.96678 0.95447 0.67875 0.23780 0.21873 0.05754 0.51393 0.27563 0.50075 0.20255 0.51151 0.28918 0.51053 0.27771 0.51151 0.24905 0.51418 0.30039 0.47568 0.17959 0.51072 0.27526 0.51103 0.28149 0.51117 0.26992 0.47432 0.15399 0.50418 0.20013 0.50407 0.19913 0.47033 0.14262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C H H H H H H H H H H H H H H -0.070343 -0.463805 -0.378434 -0.245320 -0.256670 -0.362134 -0.111159 -0.178091 -0.362455 -0.359550 0.172047 -0.698963 0.306860 -0.671429 0.210440 0.296700 0.199301 0.211755 0.239435 0.185429 0.344736 0.214020 0.207487 0.218910 0.371690 0.295689 0.296808 0.387046 0.00000 -9.72379800e-02 5.11513489e-01 2.16104235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2472 1.3001 0.5493 1.4329 -86.3180 -84.9914 -102.2368 -4.0960 4.6648 3.0196 4.8641 6.1907 -11.0547 -4.0960 4.6648 3.0196 -48.7861 68.1148 38.4196 -39.3948 31.6886 22.1743 6.3932 37.5378 34.9367 1.0702 -2632.8493 -1653.6821 -736.9886 -32.6661 -62.2147 -93.7522 -88.1735 -18.1032 -128.1176 -666.0276 -623.5875 -428.7122 -42.5182 -56.8893 -36.4243 0 -1128.0823426 9.293E-9 4.138E-5 3.6163056,4.6026175,-8.2189231,-3.0452509,3.4681805,2.2450248 C01 [X(C8H14Cl1N1O4)] -0.097238 0.5115135 0.2161042 @ -0.000006402 0.000008711 0.000039091 -0.000061910 0.000022707 0.000112339 -0.000046685 -0.000010077 0.000024324 0.000023040 -0.000024925 -0.000008360 -0.000042922 0.000021435 0.000052861 -0.000026459 -0.000058910 0.000073394 0.000084419 -0.000000718 -0.000186398 -0.000095173 -0.000078650 0.000002977 0.000012529 0.000013866 -0.000007407 -0.000031311 -0.000026514 0.000007717 0.000083611 0.000063008 -0.000056062 0.000002901 -0.000007829 0.000012066 0.000112681 0.000038663 -0.000059537 -0.000039104 -0.000019718 -0.000066280 -0.000006499 0.000001166 0.000016848 -0.000008970 0.000024450 0.000024764 -0.000011776 0.000009625 0.000017983 0.000010804 -0.000027080 0.000013952 0.000012865 -0.000001500 0.000012102 0.000006549 0.000004627 -0.000004884 0.000015085 0.000020656 -0.000029167 -0.000007825 -0.000011570 0.000016298 -0.000008303 -0.000003000 0.000012823 -0.000008223 -0.000011034 0.000011391 0.000013182 0.000001144 -0.000020462 0.000010114 0.000025441 0.000012396 -0.000004375 0.000012337 -0.000002004 0.000018158 0.000013689 -0.000022766 209.54289999999992 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266114 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.54289999999992 0 1 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20790.inp" -scrdir="/scratch/" chk=000266114-Freq.chk nprocshared=4 mem=3GB #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 000266114 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000374 0.000078 0.046119 0.015356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.177147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.8626973018 176 404 176 59 59 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767056 0.000000 5.525383 4.324795 0.000000 5.769645 2.833678 2.316035 0.000000 4.073567 4.984233 3.639440 5.040119 0.000000 3.031399 2.874535 3.017502 3.356483 2.337271 0.000000 5.067625 1.474839 3.753196 2.863250 4.081121 2.488170 0.000000 4.472028 2.467708 2.425149 2.488481 2.868694 1.467684 1.553755 0.000000 5.154828 2.425805 4.966297 4.388505 4.140066 3.035610 1.534279 2.569901 0.000000 6.336339 3.003505 6.261173 5.280368 5.664317 4.495217 2.560742 3.947013 1.544778 0.000000 5.161767 2.982576 1.384921 1.257248 3.827167 2.451899 2.535704 1.537525 3.914663 5.089290 0.000000 6.858426 4.372896 7.515119 6.747917 6.256872 5.444519 3.934502 5.134031 2.565068 1.543066 6.435838 0.000000 2.898174 4.183303 3.561290 4.538960 1.269332 1.372509 3.609807 2.481301 3.772914 5.292555 3.461385 5.969622 0.000000 1.894291 5.079908 4.785634 5.681763 2.393300 2.491343 4.820746 3.867204 4.815838 6.229718 4.729613 6.707522 1.528201 0.000000 6.144832 2.129379 3.892726 2.813798 4.771307 3.425413 1.112065 2.168938 2.179827 2.758076 2.705144 4.221828 4.497688 5.815616 0.000000 5.043052 3.437391 2.548713 3.258777 2.371232 2.077048 2.211251 1.106233 2.815209 4.224299 2.156826 5.252985 2.513149 4.033573 2.557868 0.000000 5.581138 3.385647 4.976685 4.839388 3.723928 3.293543 2.167433 2.736385 1.109018 2.186576 4.153082 2.824807 3.704054 4.862795 2.567689 2.522206 0.000000 4.266739 2.608575 5.247069 4.796227 3.914884 2.734629 2.160418 2.844959 1.107280 2.179665 4.259199 2.777790 3.331421 4.083993 3.084897 3.203542 1.782275 0.000000 6.258415 2.613889 6.488173 5.173493 6.224160 4.685075 2.752791 4.239304 2.166919 1.105529 5.203311 2.185813 5.652366 6.471992 3.007494 4.761644 3.088430 2.534888 0.000000 7.227328 3.445642 6.330053 5.288711 6.117859 5.061440 2.814863 4.214271 2.180342 1.109608 5.180657 2.181062 5.894953 6.995241 2.554137 4.371128 2.521358 3.094257 1.777854 0.000000 2.487042 2.531909 3.635127 3.466738 3.245632 1.026834 2.699992 2.143784 3.249498 4.530889 2.883905 5.484238 2.089089 2.658670 3.722767 2.989367 3.790036 2.759000 4.488359 5.215742 0.000000 6.247395 4.485007 7.735894 7.035784 6.163805 5.319528 4.243292 5.311633 2.833577 2.196616 6.677408 1.106285 5.747593 6.247143 4.773078 5.514131 3.203711 2.592179 2.544569 3.107081 5.236691 0.000000 7.204715 5.013374 7.588878 7.113867 6.032987 5.638351 4.275619 5.277479 2.832693 2.201794 6.648165 1.106664 5.966322 6.768633 4.495310 5.162358 2.641368 3.129365 3.113014 2.553025 5.860279 1.786625 0.000000 7.808548 5.045903 8.420817 7.463688 7.350337 6.453765 4.753196 6.073014 3.528648 2.199712 7.282019 1.105259 7.048142 7.771162 4.892596 6.229302 3.833652 3.799394 2.538327 2.523851 6.430849 1.785859 1.786891 0.000000 5.217814 0.996247 4.003439 2.112143 5.401101 3.254973 2.005993 2.686573 3.276884 3.815245 2.642535 5.261962 4.623058 5.561932 2.303285 3.702001 4.132810 3.559543 3.389513 4.055988 2.932187 5.447309 5.883633 5.871414 0.000000 2.440958 5.628385 5.666921 6.543784 2.690719 3.217857 5.273783 4.493973 4.945554 6.277617 5.562266 6.501690 2.160188 1.099468 6.277549 4.518071 4.880209 4.126093 6.610692 7.098289 3.411220 5.951501 6.468279 7.565661 6.243708 0.000000 2.440152 5.901671 4.868622 6.073175 2.725575 3.186103 5.637402 4.488257 5.786479 7.242837 5.094553 7.770870 2.160624 1.099890 6.569085 4.584192 5.774290 5.128921 7.487377 7.953396 3.407890 7.338277 7.793308 8.842069 6.257859 1.802395 0.000000 6.165357 4.878635 0.996756 2.406246 4.580522 3.873143 4.484220 3.299982 5.808452 7.019501 1.966040 8.343644 4.462018 5.573807 4.508495 3.506713 5.883650 6.115319 7.160872 7.028947 4.349661 8.588436 8.465328 9.204532 4.376545 6.515308 5.554584 0.000000 C8H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:12,10,9,14,7,13,8,11,1,6,2,5,3,4/CRV:6.3,8.3,12.1,14.1/rA:28ClOOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s7;s9;s3s4s8;s10;s5s6;s1s13;s7;s8;s9;s9;s10;s10;s6;s12;s12;s12;s2;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373469 0.4030511 0.2969208 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= 6786 NPrTT= 33746 LenC2= 6153 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1127.70427879216 -1127.31538661166 0.388892180499 -1127.85999176362 -0.544605151963 -1127.97834572307 -0.118353959442 -1128.06162742285 -0.083281699784 -1128.07849934392 -0.016871921074 -1128.08164633545 -0.003146991524 -1128.08209429525 -0.000447959805 -1128.08215688528 -0.000062590031 -1128.08216280657 -0.000005921282 -1128.08225181406 -0.000089007494 -1128.08225081907 0.000000994992 -1128.08225209726 -0.000001278195 -1128.08225210303 -0.000000005764 -1128.08225214125 -0.000000038222 -1128.08225214208 -0.000000000834 -1128.08225214221 -0.000000000124 -1128.08225214226 -0.000000000053 -1128.08225214 18 1.123718172802e+03 -4.752602459017e+03 1.452939336771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.93D-15 1.15D-09 XBig12= 1.81D+02 3.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.93D-15 1.15D-09 XBig12= 7.22D+01 2.08D+00. 84 vectors produced by pass 2 Test12= 7.93D-15 1.15D-09 XBig12= 3.51D-01 7.01D-02. 84 vectors produced by pass 3 Test12= 7.93D-15 1.15D-09 XBig12= 3.55D-04 2.06D-03. 54 vectors produced by pass 4 Test12= 7.93D-15 1.15D-09 XBig12= 4.50D-08 2.14D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.15D-09 XBig12= 4.24D-12 2.06D-07. 1 vectors produced by pass 6 Test12= 7.93D-15 1.15D-09 XBig12= 1.23D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.062 2.981 117.021 -7.928 -1.537 113.497 163.463 15.455 171.542 -29.113 -1.616 248.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.800S Sun Mar 4 10:22:17 2018 -100.70845 -18.83832 -18.79835 -18.76412 -18.75572 -14.05005 -10.06607 -10.02623 -9.97699 -9.97556 -9.96892 -9.89896 -9.89027 -9.88093 -9.18706 -7.01273 -6.99959 -6.99869 -1.04788 -0.97029 -0.96723 -0.93467 -0.87118 -0.78758 -0.73471 -0.70787 -0.65940 -0.64847 -0.59583 -0.56346 -0.54991 -0.52620 -0.50045 -0.47237 -0.45479 -0.44594 -0.43931 -0.43677 -0.40844 -0.40294 -0.39693 -0.38335 -0.37746 -0.36162 -0.35889 -0.34718 -0.34193 -0.33199 -0.30846 -0.30464 -0.29201 -0.28937 -0.28314 -0.28170 -0.27349 -0.26483 -0.24376 -0.22836 -0.22439 -0.08694 -0.04737 -0.03974 0.01655 0.05065 0.07245 0.08222 0.09055 0.09735 0.10930 0.11260 0.12539 0.13159 0.14151 0.14394 0.15201 0.16115 0.17133 0.17330 0.17941 0.19012 0.19557 0.20062 0.21097 0.21511 0.23414 0.23725 0.24930 0.26075 0.26593 0.27178 0.28131 0.28498 0.29548 0.30983 0.31911 0.33320 0.35056 0.35824 0.37323 0.38693 0.39801 0.41261 0.42384 0.42803 0.44625 0.46465 0.46991 0.48184 0.49146 0.50074 0.51231 0.57910 0.58322 0.58781 0.59403 0.61181 0.63878 0.65711 0.66772 0.68720 0.71588 0.73543 0.75099 0.76538 0.77714 0.79777 0.82340 0.82630 0.85247 0.86302 0.87040 0.88204 0.91273 0.92666 0.94263 0.97710 0.98836 1.02060 1.04037 1.04806 1.06416 1.06525 1.08032 1.08885 1.11837 1.12486 1.14348 1.18115 1.19963 1.22291 1.23769 1.33096 1.42795 1.47878 1.57262 1.66234 1.68900 1.72034 5.88255 5.90016 5.91456 8.67320 22.35420 22.39727 22.49579 22.55581 22.57169 22.62069 22.64928 22.67711 31.47879 41.43051 41.49853 41.51616 41.53130 217.55008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C H H H H H H H H H H H H H H -0.070340 -0.463878 -0.378463 -0.245359 -0.256732 -0.362214 -0.110883 -0.178256 -0.362252 -0.359630 0.172129 -0.698932 0.307072 -0.671444 0.210370 0.296738 0.199225 0.211698 0.239420 0.185415 0.344733 0.214001 0.207467 0.218898 0.371681 0.295692 0.296798 0.387046 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 O N C C C C C C C C -0.070340 -0.092197 0.008582 -0.245359 -0.256732 -0.017481 0.099488 0.118481 0.048671 0.065205 0.172129 -0.058565 0.307072 -0.078954 0.00000 -3.61166210e-02 5.52647629e-01 1.06446896e-01 1.16061745e+02 2.98081355e+00 1.17020938e+02 -7.92766419e+00 -1.53711704e+00 1.13496718e+02 -17.4148 -7.2189 -0.0003 0.0008 0.0020 3.1704 18.9925 27.4171 39.4459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7983 27.2587 39.2210 58.9861 66.4706 87.8389 93.9168 101.3709 130.4594 191.4884 225.2863 231.7875 252.9677 284.8024 308.5405 334.4859 357.9821 383.0084 492.4970 543.2446 555.1977 580.8997 608.2249 627.2290 671.9707 704.7154 719.2945 739.1412 749.5303 829.5394 862.7028 894.9415 907.9109 919.8175 966.5194 991.4943 1032.6114 1061.6943 1076.6916 1092.1682 1116.6610 1136.1722 1154.1109 1214.9148 1226.1333 1248.4167 1258.1662 1267.5702 1276.0402 1291.1690 1298.3890 1324.3309 1351.9689 1357.3327 1386.3453 1393.5733 1418.5015 1451.7406 1474.9476 1478.8270 1486.1340 1487.8402 1604.0367 1628.5441 2962.2317 2971.6834 2973.6577 2979.7717 3029.0354 3032.0373 3049.4983 3070.5940 3073.9377 3074.0957 3151.7315 3481.1826 3483.6814 3498.6256 8.4980 7.7596 5.6014 1.7345 4.2409 5.3829 3.2125 5.4083 3.8208 4.7743 4.9073 1.1504 6.8582 4.4650 4.9850 5.5095 4.0104 9.2850 2.8463 3.7107 2.7975 1.0852 2.9560 1.5882 5.4688 2.1511 2.9964 1.2238 2.0337 1.8841 3.6835 1.8649 1.7394 2.1966 4.8750 2.3106 2.7786 2.2414 2.0948 2.6113 1.7773 3.1107 1.1137 1.4289 1.4930 1.3601 1.1965 1.3434 1.3073 1.5097 1.1157 1.4128 1.4751 1.8131 1.5204 1.3368 1.0917 1.0852 1.0531 1.0432 1.0907 2.1133 9.8288 8.0401 1.0842 1.0507 1.0489 1.0617 1.0904 1.0876 1.1009 1.0567 1.0994 1.1008 1.1090 1.0722 1.0703 1.0640 0.0018 0.0034 0.0051 0.0036 0.0110 0.0245 0.0167 0.0327 0.0383 0.1031 0.1467 0.0364 0.2586 0.2134 0.2796 0.3632 0.3028 0.8025 0.4068 0.6452 0.5081 0.2158 0.6443 0.3681 1.4549 0.6294 0.9134 0.3939 0.6732 0.7639 1.6152 0.8800 0.8448 1.0950 2.6832 1.3383 1.7456 1.4885 1.4308 1.8352 1.3057 2.3659 0.8740 1.2426 1.3225 1.2489 1.1159 1.2717 1.2541 1.4829 1.1082 1.4599 1.5885 1.9681 1.7216 1.5295 1.2943 1.3475 1.3498 1.3441 1.4193 2.7563 14.8998 12.5634 5.6051 5.4668 5.4646 5.5541 5.8943 5.8908 6.0320 5.8702 6.1205 6.1289 6.4905 7.6553 7.6533 7.6732 1.3031 0.1843 0.5350 0.7412 0.8144 3.7353 14.9241 1.5418 3.3591 4.8011 10.7310 1.1263 5.0319 5.8093 3.3081 7.5643 1.7866 6.7506 17.3138 20.7411 51.4363 161.8082 50.1284 75.0842 58.7991 100.1984 60.6806 19.0806 91.9391 22.3938 7.0740 6.5897 10.0741 4.7070 1.6820 27.9704 19.9636 106.4585 137.8927 8.1252 5.5165 12.7779 0.3469 13.5924 2.3944 3.6611 20.1799 20.8844 44.8516 35.7365 8.3779 12.3090 12.0380 32.2398 35.9196 18.4372 38.3606 2.9290 3.6843 12.3416 3.3482 223.6920 252.5034 198.7158 29.1407 32.6310 19.0617 45.9707 1.8909 23.9991 6.0374 3.3787 54.2164 77.5175 0.8023 57.9301 56.8119 18.6189 17 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.03 -0.05 -0.06 -0.10 0.01 0.31 0.20 0.33 -0.27 -0.20 -0.20 -0.17 0.07 -0.04 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.03 0.04 0.03 0.05 0.01 0.00 -0.05 -0.01 -0.02 0.04 0.06 0.05 0.02 -0.08 0.03 -0.03 -0.05 0.02 -0.07 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