Gaussian 09 GINC-KIMIK2027 CBGUSER 000234374 EM64L-G09RevD.01 15-Dec-2017 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 241.58629999999988 0 1 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4985.inp" -scrdir="/scratch/" chk=000234374.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 000234374 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 10 9 17 5 5 7 7 10 11 8 9 18 14 12 13 19 15 20 15 21 16 22 23 17 24 25 1.722 1.4206 1.3898 1.217 1.2185 1.493 1.4733 1.4051 1.4052 1.3455 1.4393 1.1078 1.378 1.396 1.3964 1.0959 1.3981 1.0907 1.3994 1.0904 1.4372 1.0803 1.0906 1.3728 1.0743 1.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 10 5 5 6 7 7 9 2 2 8 1 1 6 6 6 13 10 10 15 11 11 15 9 9 16 12 12 13 14 14 17 2 2 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 4 7 7 10 11 11 6 8 8 9 18 18 8 14 14 6 12 12 13 19 19 15 20 20 15 21 21 16 22 22 13 23 23 17 24 24 16 25 25 105.7371 125.1394 117.8248 117.0357 120.7264 120.8009 118.4723 114.0543 122.6019 123.3406 127.8138 118.5062 113.6719 112.2638 109.4609 138.248 119.6154 118.7107 121.6739 120.2784 119.3479 120.3703 119.0141 120.3422 120.6436 120.352 119.6856 119.9621 107.1166 127.5269 125.3473 120.209 119.7389 120.0519 106.8476 125.1903 127.962 110.8353 113.2223 135.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 3 3 4 4 10 10 11 11 7 7 11 11 7 7 10 10 5 5 6 6 7 7 18 18 2 2 8 8 1 1 6 6 6 6 19 19 10 10 20 20 11 11 21 21 9 9 22 22 14 14 24 24 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 9 9 17 17 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 14 16 25 6 8 6 8 5 8 5 8 1 12 1 12 13 19 13 19 9 18 9 18 2 14 2 14 16 22 16 22 15 20 15 20 15 21 15 21 13 23 13 23 12 23 12 23 17 24 17 24 2 25 2 25 -178.9731 -0.5206 0.4474 -179.479 119.7482 -60.8852 -60.3407 119.0259 -124.0625 56.5763 56.1598 -123.2014 0.1914 -179.7838 179.9742 -0.001 179.6197 -1.041 -0.1629 179.1764 1.7459 -177.152 -178.9465 2.1555 -164.5689 17.6225 14.3737 -163.4349 0.3992 -178.5394 178.2483 -0.6902 -179.8345 0.3192 0.1409 -179.7055 0.1865 179.9917 -179.146 0.6592 -0.1181 -179.9894 179.7277 -0.1436 -0.0435 179.8274 -179.8482 0.0227 -0.1203 179.9957 178.8477 -1.0363 -0.2113 179.6914 179.6685 -0.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6684 LenP2D= 22062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00858 0.01262 0.01626 0.01831 0.01921 0.01958 0.02031 0.02053 0.02096 0.02103 0.02117 0.02121 0.02125 0.02137 0.02195 0.02227 0.02286 0.02357 0.03031 0.04852 0.08877 0.14748 0.15703 0.15805 0.15956 0.16000 0.16003 0.16015 0.16041 0.19079 0.21654 0.22012 0.22086 0.23028 0.23464 0.24018 0.24512 0.24959 0.26072 0.26098 0.30145 0.30860 0.32852 0.34179 0.34717 0.34750 0.34766 0.35595 0.35885 0.36719 0.37227 0.37388 0.38114 0.39317 0.39694 0.42593 0.43459 0.44209 0.45810 0.45850 0.46403 0.46777 0.48957 0.51513 0.53555 0.72852 0.91486 1.01089 RFO step: Lambda=-1.11032528D-07. 1 2 0.00147909 0.00000099 0.00000066 0.00000015 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 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 D55 D56 3.45907 2.72628 2.62258 2.45403 2.44966 2.76468 2.81827 2.68056 2.68996 2.61343 2.70845 2.07562 2.65907 2.66305 2.65995 2.06789 2.66673 2.06649 2.67278 2.06834 2.70827 2.04753 2.06915 2.63011 2.05576 2.05445 1.86821 2.14611 2.06638 2.07069 2.14942 2.09273 2.04067 2.02351 2.14511 2.11456 2.37817 1.96894 1.93598 1.93370 1.87622 2.47326 2.10910 2.03711 2.13668 2.12207 2.06874 2.09237 2.08142 2.09109 2.11065 2.09378 2.09066 2.09874 1.88402 2.17609 2.22307 2.09170 2.08687 2.10460 1.86936 2.21046 2.20337 1.92696 2.02315 2.33307 -3.13520 0.00378 -0.00099 3.14128 -3.06132 0.07529 0.08221 -3.06437 -2.16104 0.98545 1.01049 -2.12621 0.06416 -3.10455 -3.10654 0.00794 3.10349 -0.04144 -0.00999 3.12826 0.02493 -3.13323 -3.12190 0.00312 3.12133 -0.01623 -0.00391 -3.14147 -0.00508 3.13446 3.13257 -0.01108 3.11471 -0.01815 -0.00082 -3.13368 0.00499 -3.14046 -3.13322 0.00452 -0.00458 -3.13966 3.12818 -0.00689 0.00254 3.13755 -3.13518 -0.00017 0.00449 -3.13990 -3.13498 0.00382 -0.00213 3.13862 -3.14094 -0.00019 0.00004 0.00000 0.00000 -0.00011 0.00002 0.00003 -0.00004 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00005 0.00001 -0.00006 0.00007 0.00000 0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00013 0.00001 -0.00066 -0.00075 -0.00052 -0.00062 -0.00012 -0.00003 0.00003 0.00013 0.00006 0.00011 -0.00009 -0.00004 -0.00008 -0.00008 0.00006 0.00007 -0.00004 0.00001 -0.00014 -0.00009 0.00009 0.00029 0.00004 0.00024 0.00024 0.00002 0.00004 -0.00018 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00031 -0.00012 -0.00009 0.00011 0.00027 0.00010 0.00008 -0.00009 0.00026 -0.00011 0.00004 -0.00020 0.00003 0.00007 -0.00009 -0.00008 -0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00007 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00022 -0.00012 -0.00010 -0.00009 0.00004 0.00004 0.00013 -0.00007 -0.00006 -0.00002 0.00000 0.00002 0.00008 -0.00013 0.00004 0.00012 0.00003 -0.00015 0.00006 -0.00005 -0.00001 -0.00005 -0.00008 0.00013 -0.00001 0.00009 -0.00009 -0.00008 -0.00002 0.00010 0.00002 -0.00004 0.00002 -0.00004 -0.00008 0.00012 0.00096 0.00127 -0.00136 -0.00079 0.00165 0.00088 0.00182 0.00105 -0.00229 -0.00154 -0.00232 -0.00156 0.00052 0.00022 0.00054 0.00024 -0.00023 -0.00022 -0.00026 -0.00025 0.00048 0.00040 -0.00033 -0.00040 -0.00019 -0.00067 -0.00012 -0.00060 -0.00072 -0.00078 -0.00025 -0.00031 -0.00034 -0.00029 -0.00005 0.00000 0.00008 -0.00002 0.00007 -0.00003 -0.00014 -0.00003 -0.00019 -0.00008 0.00013 0.00001 0.00023 0.00012 -0.00009 0.00032 -0.00004 0.00038 0.00092 0.00020 0.00051 -0.00021 0.00026 -0.00009 0.00004 -0.00019 0.00004 0.00010 -0.00009 -0.00014 -0.00005 0.00003 -0.00002 -0.00002 0.00006 -0.00003 -0.00001 0.00005 0.00000 0.00002 0.00006 -0.00002 -0.00009 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00021 -0.00013 -0.00008 -0.00008 0.00002 0.00006 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00004 0.00012 0.00004 -0.00016 0.00006 -0.00006 0.00000 -0.00007 -0.00008 0.00015 0.00000 0.00010 -0.00009 -0.00008 -0.00003 0.00011 0.00002 -0.00004 0.00002 -0.00004 -0.00007 0.00011 0.00102 0.00120 -0.00149 -0.00077 0.00100 0.00013 0.00130 0.00043 -0.00242 -0.00157 -0.00228 -0.00143 0.00059 0.00033 0.00046 0.00020 -0.00032 -0.00030 -0.00019 -0.00018 0.00043 0.00042 -0.00048 -0.00049 -0.00010 -0.00038 -0.00008 -0.00036 -0.00048 -0.00076 -0.00021 -0.00049 -0.00030 -0.00026 -0.00006 -0.00002 0.00004 -0.00003 0.00003 -0.00005 -0.00011 -0.00005 -0.00015 -0.00009 0.00011 0.00006 0.00019 0.00013 -0.00041 0.00020 -0.00012 0.00048 0.00120 0.00030 0.00059 -0.00030 3.45933 2.72619 2.62262 2.45384 2.44970 2.76478 2.81817 2.68042 2.68992 2.61346 2.70843 2.07560 2.65912 2.66303 2.65995 2.06794 2.66673 2.06652 2.67284 2.06832 2.70818 2.04754 2.06913 2.63015 2.05577 2.05445 1.86822 2.14609 2.06637 2.07072 2.14963 2.09260 2.04059 2.02343 2.14513 2.11462 2.37825 1.96887 1.93597 1.93370 1.87622 2.47327 2.10913 2.03703 2.13672 2.12220 2.06878 2.09221 2.08148 2.09103 2.11064 2.09372 2.09057 2.09889 1.88402 2.17618 2.22298 2.09162 2.08683 2.10471 1.86938 2.21042 2.20339 1.92692 2.02308 2.33318 -3.13418 0.00498 -0.00248 3.14051 -3.06033 0.07542 0.08351 -3.06393 -2.16345 0.98388 1.00821 -2.12764 0.06475 -3.10421 -3.10608 0.00814 3.10317 -0.04174 -0.01019 3.12808 0.02536 -3.13282 -3.12238 0.00263 3.12123 -0.01661 -0.00399 3.14135 -0.00556 3.13370 3.13236 -0.01157 3.11441 -0.01841 -0.00088 -3.13370 0.00503 -3.14049 -3.13319 0.00447 -0.00469 -3.13971 3.12803 -0.00699 0.00266 3.13761 -3.13499 -0.00003 0.00408 -3.13970 -3.13510 0.00430 -0.00094 3.13892 -3.14035 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.005557 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.321525e-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 1 2 2 3 4 5 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 10 9 17 5 5 7 7 10 11 8 9 18 14 12 13 19 15 20 15 21 16 22 23 17 24 25 1.8305 1.4427 1.3878 1.2986 1.2963 1.463 1.4914 1.4185 1.4235 1.383 1.4333 1.0984 1.4071 1.4092 1.4076 1.0943 1.4112 1.0935 1.4144 1.0945 1.4332 1.0835 1.0949 1.3918 1.0879 1.0872 -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 = -0.0001|-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 9 3 3 4 7 7 10 5 5 6 7 7 9 2 2 8 1 1 6 6 6 13 10 10 15 11 11 15 9 9 16 12 12 13 14 14 17 2 2 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 4 7 7 10 11 11 6 8 8 9 18 18 8 14 14 6 12 12 13 19 19 15 20 20 15 21 21 16 22 22 13 23 23 17 24 24 16 25 25 107.0403 122.9628 118.3951 118.642 123.1525 119.9047 116.9219 115.9384 122.9058 121.1553 136.2592 112.8121 110.9233 110.7931 107.4993 141.7073 120.8423 116.7178 122.4228 121.5858 118.5301 119.8838 119.2565 119.8105 120.9311 119.965 119.7858 120.2488 107.9464 124.6807 127.3727 119.8454 119.5687 120.5849 107.1063 126.65 126.2435 110.4068 115.9179 133.6752 -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 = 0.0001|-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 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 17 17 9 9 3 3 4 4 10 10 11 11 7 7 11 11 7 7 10 10 5 5 6 6 7 7 18 18 2 2 8 8 1 1 6 6 6 6 19 19 10 10 20 20 11 11 21 21 9 9 22 22 14 14 24 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 9 9 17 17 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 14 16 25 6 8 6 8 5 8 5 8 1 12 1 12 13 19 13 19 9 18 9 18 2 14 2 14 16 22 16 22 15 20 15 20 15 21 15 21 13 23 13 23 12 23 12 23 17 24 17 24 2 25 2 -179.6336 0.2164 -0.0565 179.9822 -175.4009 4.3136 4.7103 -175.5752 -123.8183 56.4619 57.897 -121.8228 3.6761 -177.8774 -177.9915 0.455 177.8168 -2.3744 -0.5727 179.2362 1.4281 -179.521 -178.872 0.1789 178.8393 -0.9298 -0.224 180.0069 -0.2909 179.5914 179.4828 -0.6349 178.4598 -1.04 -0.047 -179.5468 0.2858 -179.935 -179.5205 0.2587 -0.2625 -179.889 179.2315 -0.395 0.1458 179.7685 -179.6324 -0.0097 0.2571 -179.9031 -179.6211 0.2187 -0.1223 179.8296 -179.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58629999999988 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847437 0.000000 4.347956 4.580159 0.000000 5.092536 5.183784 2.161728 0.000000 4.133248 4.400000 1.217038 1.218514 0.000000 2.707593 4.825885 3.389564 2.924246 2.488473 0.000000 3.017671 3.661467 2.325164 2.316801 1.492972 1.473253 0.000000 3.091598 2.374668 3.002991 3.367437 2.490802 2.481913 1.345521 0.000000 4.173572 1.420588 3.161050 3.912351 3.034992 3.851466 2.501350 1.439319 0.000000 1.721975 5.332528 4.226981 4.224635 3.605662 1.405142 2.502063 3.133024 4.512011 0.000000 4.003378 5.816262 4.138971 2.905654 3.054566 1.405237 2.503069 3.578400 4.871798 2.414911 0.000000 2.687694 6.617574 5.451614 5.199040 4.781915 2.446083 3.792364 4.468222 5.874385 1.396022 2.808491 0.000000 4.501289 7.008342 5.377429 4.185123 4.371564 2.429727 3.782675 4.783594 6.149459 2.779363 1.396443 2.425257 0.000000 5.099527 2.284997 2.932611 4.069446 3.231070 4.768267 3.309332 2.632433 1.377967 5.501232 5.724694 6.889744 7.064811 0.000000 3.985829 7.355504 5.933145 5.175368 5.085840 2.812095 4.285315 5.144445 6.572919 2.407697 2.425532 1.398129 1.399374 7.566731 0.000000 6.152699 2.274530 4.342788 5.396563 4.642660 6.043488 4.613443 3.701520 2.264986 6.708698 6.997668 8.091007 8.328364 1.437223 8.809490 0.000000 5.989429 1.389803 5.094855 5.905670 5.149652 6.026554 4.727675 3.551875 2.240669 6.582641 6.998650 7.909284 8.254778 2.256983 8.656310 1.372833 0.000000 2.841567 2.457894 4.048699 4.281898 3.485776 2.696576 2.111994 1.107832 2.139937 2.992044 3.792345 4.196781 4.793257 3.483768 4.959867 4.305069 3.813721 0.000000 4.871503 5.853755 4.053896 2.330288 2.878869 2.164510 2.714581 3.782141 4.880808 3.409002 1.095864 3.904292 2.167575 5.595017 3.420282 6.842117 6.928437 4.175891 0.000000 2.831963 7.201512 6.228396 6.201886 5.685761 3.431542 4.663859 5.192197 6.548933 2.162587 3.899143 1.090677 3.417359 7.573108 2.167676 8.719989 8.485935 4.805418 4.994922 0.000000 5.591726 7.839592 6.121054 4.647849 5.072017 3.415463 4.656935 5.677425 6.992107 3.869805 2.155776 3.412368 1.090444 7.864003 2.161367 9.118228 9.061124 5.718657 2.490554 4.317900 0.000000 5.292248 3.334496 2.234775 3.653399 2.842174 4.812030 3.373796 3.111460 2.208906 5.602554 5.699521 6.971772 7.045357 1.080271 7.595351 2.242552 3.296927 4.113232 5.516584 7.683373 7.811266 0.000000 4.845537 8.385897 6.974844 6.172126 6.143550 3.902645 5.375869 6.213107 7.646488 3.397592 3.412732 2.157953 2.162417 8.654620 1.090554 9.889589 9.704427 5.965643 4.319656 2.495027 2.490105 8.679710 0.000000 7.081929 3.315940 4.911148 6.058455 5.363602 6.988237 5.533429 4.720284 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217.82106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71662 -18.84233 -18.81084 -18.81075 -14.23025 -9.97659 -9.97460 -9.97043 -9.96775 -9.94662 -9.94386 -9.92662 -9.92480 -9.92195 -9.92144 -9.92045 -9.91931 -9.19810 -7.02338 -7.01012 -7.00916 -1.18530 -1.03627 -1.01514 -0.85032 -0.79789 -0.78073 -0.75038 -0.72490 -0.69484 -0.67862 -0.64869 -0.58918 -0.56669 -0.56268 -0.53651 -0.51725 -0.50809 -0.50468 -0.48231 -0.46278 -0.44493 -0.44069 -0.43216 -0.41903 -0.41092 -0.39971 -0.39589 -0.38296 -0.37410 -0.36491 -0.33972 -0.33910 -0.33423 -0.31244 -0.30674 -0.28794 -0.27815 -0.27030 -0.26449 -0.25608 -0.24892 -0.23142 -0.20553 -0.12444 -0.08593 -0.05499 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AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659644 0.000000 5.101360 4.377883 0.000000 4.703406 5.855679 2.280058 0.000000 4.256868 4.596552 1.298617 1.296303 0.000000 2.832846 4.784691 3.691428 2.746126 2.504649 0.000000 3.190171 3.739310 2.373555 2.374636 1.463004 1.491364 0.000000 3.268945 2.367195 2.833258 3.649318 2.500263 2.504172 1.382967 0.000000 4.297010 1.442685 2.936510 4.505828 3.222116 3.913567 2.613599 1.433251 0.000000 1.830461 5.167362 4.790485 3.827369 3.651183 1.418489 2.559309 3.186498 4.562523 0.000000 4.132348 5.846802 4.303800 2.935577 3.098243 1.423468 2.523335 3.601328 4.950304 2.422155 0.000000 2.766949 6.417761 6.065781 4.775968 4.851271 2.478221 3.857524 4.520575 5.914143 1.409227 2.819717 0.000000 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0.000000 2.859475 6.931356 6.927580 5.698747 5.752407 3.459577 4.729248 5.244372 6.570357 2.171165 3.913096 1.093541 3.442861 7.815333 2.184869 8.774056 8.274808 4.723005 5.007312 0.000000 5.727129 7.840014 6.331452 4.654820 5.138795 3.456817 4.692847 5.704467 7.056708 3.898268 2.170233 3.438766 1.094517 8.058063 2.181309 9.268332 9.114466 5.622822 2.496520 4.352544 0.000000 5.819808 3.343338 2.131790 4.377544 3.223994 5.100372 3.609163 3.148548 2.211107 5.997992 5.936683 7.380790 7.326136 1.083506 7.958979 2.261205 3.324580 4.130970 5.662437 8.124184 8.046572 0.000000 4.937845 8.230059 7.513525 5.863824 6.236330 3.954567 5.445145 6.263192 7.692474 3.425057 3.439133 2.171472 2.185251 8.888272 1.094945 9.988557 9.601288 5.872362 4.344151 2.513631 2.522869 9.053806 0.000000 7.289807 3.329973 4.851233 7.044872 5.815968 7.193926 5.776182 4.774330 3.349808 7.855267 8.145923 9.230335 9.477052 2.258023 9.964774 1.087860 2.216037 5.351034 7.959716 9.825229 10.244546 2.740238 11.037334 0.000000 6.486164 2.104017 6.014955 7.784963 6.497077 6.888572 5.802504 4.451455 3.283441 7.209332 7.929311 8.425768 9.050513 3.350118 9.273934 2.282289 1.087169 4.420111 8.004478 8.845478 9.889970 4.384979 10.250717 2.787209 0.000000 0.7187215 0.2669455 0.2230912 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6639 LenP2D= 21846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1201.00673692667 -1200.96793941328 0.038797513389 -1201.33597860863 -0.368039195342 -1201.35186564542 -0.015887036793 -1201.38599067822 -0.034125032799 -1201.38865707639 -0.002666398168 -1201.38895143463 -0.000294358244 -1201.38913548559 -0.000184050958 -1201.38915202808 -0.000016542489 -1201.38915696969 -0.000004941618 -1201.38917301558 -0.000016045888 -1201.38917317686 -0.000000161274 -1201.38917313218 0.000000044673 -1201.38917332510 -0.000000192917 -1201.38917336355 -0.000000038449 -1201.38917336686 -0.000000003309 -1201.38917336705 -0.000000000190 -1201.38917336707 -0.000000000023 -1201.38917336708 -0.000000000009 -1201.38917337 19 1.197843856625e+03 -5.319011432209e+03 1.672390713853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25351529e-01 -3.03706932e-01 8.79210201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020623916 -0.044439485 -0.009110802 0.000717779 0.000146797 -0.002716123 -0.050843473 -0.039426009 -0.074394599 0.029232791 0.092520714 0.006699805 0.014525725 -0.046351955 0.060688592 -0.007274627 0.006542137 -0.001180027 0.019825814 0.004145388 -0.001516645 -0.018526261 -0.008242612 0.008365946 0.016457812 -0.005364215 0.010443483 0.015818653 0.019993112 0.006614539 0.000332706 0.012486926 -0.000194726 0.005771690 -0.005679080 0.000392960 0.006287831 0.010001919 0.001293912 -0.012454216 0.003436059 -0.007076770 0.011000211 -0.001007186 0.001659785 0.003031041 0.003634891 -0.006224702 0.000336591 -0.003489603 0.008822951 -0.000384271 0.007080833 -0.005750687 0.000589882 -0.002660877 0.000927235 0.000174489 -0.002308946 -0.000232946 0.001603836 0.002452312 0.000692610 0.002474848 0.000305966 -0.003422205 0.003060590 -0.000763243 0.000457240 -0.009590984 0.000437663 -0.002564959 -0.011544539 -0.003451508 0.007326133 0.092520714 0.020346477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.41782333117 -1201.41788066723 -0.000057336059 -1201.41788038059 0.000000286645 -1201.41788116080 -0.000000780212 -1201.41788127990 -0.000000119102 -1201.41788146908 -0.000000189176 -1201.41788147432 -0.000000005240 -1201.41788147455 -0.000000000235 -1201.41788147457 -0.000000000021 -1201.41788147457 0.000000000004 -1201.41788147 10 1.196722449287e+03 -5.267961455164e+03 1.647810274348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713141 -18.853275 -18.788525 -18.788378 -14.201452 -9.992462 -9.986819 -9.982172 -9.981982 -9.959719 -9.950386 -9.934949 -9.934620 -9.931004 -9.929796 -9.929395 -9.924493 -9.192152 -7.017891 -7.004288 -7.003761 -1.097632 -1.041364 -0.940714 -0.828936 -0.786662 -0.770247 -0.755881 -0.730300 -0.694245 -0.679218 -0.651153 -0.588927 -0.568496 -0.561130 -0.542742 -0.510582 -0.498945 -0.483616 -0.461755 -0.452691 -0.443393 -0.431335 -0.423511 -0.418780 -0.418639 -0.399723 -0.394863 -0.379671 -0.374705 -0.360535 -0.344747 -0.338562 -0.333481 -0.307215 -0.298360 -0.277014 -0.273870 -0.258803 -0.256374 -0.249807 -0.233944 -0.225333 -0.216412 -0.138157 -0.084363 -0.057505 -0.054253 -0.027523 -0.021331 0.037812 0.047175 0.063341 0.082637 0.095949 0.096275 0.105655 0.119061 0.121249 0.127351 0.133827 0.138678 0.152987 0.170536 0.173741 0.190385 0.194038 0.205636 0.212292 0.233060 0.241493 0.248262 0.252576 0.256367 0.267819 0.276484 0.292723 0.296670 0.314016 0.318131 0.325787 0.331073 0.334552 0.334789 0.336767 0.339232 0.353370 0.356117 0.369623 0.378194 0.384604 0.388957 0.395231 0.395708 0.405618 0.409284 0.419276 0.426818 0.452431 0.462304 0.476104 0.487002 0.495575 0.503414 0.540404 0.546156 0.562193 0.572107 0.574716 0.592741 0.601582 0.608065 0.609975 0.625409 0.677054 0.682010 0.688898 0.701900 0.715092 0.727993 0.739555 0.753675 0.783380 0.786851 0.805670 0.816609 0.859915 0.876699 0.882710 0.906158 0.917723 0.940946 0.965065 0.966120 0.998532 1.014805 1.017788 1.040266 1.079405 1.092030 1.118375 1.138274 1.163953 1.194008 1.255453 1.271931 1.359020 1.374608 1.419850 1.458027 1.585304 1.733795 1.759348 5.880627 5.902489 5.934500 8.842065 22.236838 22.397575 22.429636 22.510934 22.542413 22.553282 22.587956 22.642415 22.654557 22.682693 22.718445 22.757204 31.339664 41.464804 41.492047 41.567497 217.749671 137.016835 29.115537 29.116805 29.116604 22.047067 15.956224 15.956308 15.955497 15.954317 15.953563 15.954130 15.954430 15.954541 15.954543 15.956009 15.954465 15.955629 21.398166 20.479198 20.497336 20.497605 2.480881 2.485043 2.810736 1.802011 1.979313 2.155034 1.803704 1.779232 1.786192 2.051170 1.888044 1.659292 1.631876 1.626806 1.638985 1.417105 1.974264 1.785945 1.635969 1.608468 1.850386 1.534892 1.523456 1.771195 1.651760 1.547565 1.566121 1.481987 1.436719 1.171007 2.242551 1.556519 1.505990 1.494733 1.663183 2.117640 1.774990 2.251384 1.498477 2.357057 1.650347 2.333862 1.634523 2.202809 1.965155 1.544419 1.735861 2.617562 1.712376 1.809917 2.162304 2.380226 1.706834 2.539130 1.410351 1.348802 1.364923 1.176777 1.280164 1.686241 1.585278 1.560640 1.746050 1.907382 1.824445 1.250918 1.717833 1.272355 1.588264 1.704087 1.353539 1.471615 1.707511 1.597171 1.571673 1.795209 1.659921 1.685218 1.561623 1.475068 1.647712 1.640864 2.178487 1.619730 1.797067 1.798618 1.697550 2.149117 1.711126 1.728451 2.003520 2.046712 1.813393 1.972961 1.939798 2.010371 2.150433 2.117234 1.744275 1.985288 2.466059 1.935257 1.912551 2.720489 2.250730 2.055827 2.377816 2.108320 2.464627 2.914112 2.562353 2.502687 2.319515 2.901252 2.774624 2.700395 2.737491 2.752334 2.637343 2.597804 2.413896 2.629304 2.571245 2.763861 2.701580 2.684961 2.717430 2.806655 2.996240 2.831632 2.834975 2.868144 2.855268 2.921206 2.877115 2.884106 3.083657 2.810810 2.942404 2.825162 2.848940 2.858864 3.156262 2.773070 2.897031 3.620262 3.158190 2.980489 2.989826 4.830371 5.364407 5.366888 16.517048 16.577795 16.513542 34.884797 57.409406 57.400197 57.406791 57.408119 57.403780 57.404607 57.399048 57.394876 57.396906 57.388647 57.392032 57.382879 80.067700 105.852108 105.843929 105.838664 561.975540 1.196722449287D+03 PT3151.400S 2017-12-15T12:16:09.000+01:00 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 Cl O O O N C C C C C C C C C C C C H H H H H H H H 0.019870 -0.240638 -0.167592 -0.157748 0.022716 0.409631 0.187888 -0.316182 0.340314 -0.368810 -0.343892 -0.233033 -0.241251 -0.382059 -0.216433 -0.280068 -0.173820 0.279070 0.282156 0.259406 0.239979 0.302259 0.240156 0.267014 0.271064 0.00000 -9.99246 -9.98682 -9.98217 -9.98198 -9.95972 -9.95039 -9.93495 -9.93462 -9.93100 -9.92980 -9.92939 -9.92449 -9.19215 -7.01789 -7.00429 -7.00376 -1.09763 -1.04136 -0.94071 -0.82894 -0.78666 -0.77025 -0.75588 -0.73030 -0.69425 -0.67922 -0.65115 -0.58893 -0.56850 -0.56113 -0.54274 -0.51058 -0.49894 -0.48362 -0.46176 -0.45269 -0.44339 -0.43134 -0.42351 -0.41878 -0.41864 -0.39972 -0.39486 -0.37967 -0.37471 -0.36053 -0.34475 -0.33856 -0.33348 -0.30722 -0.29836 -0.27701 -0.27387 -0.25880 -0.25637 -0.24981 -0.23394 -0.22533 -0.21641 -0.13816 -0.08436 -0.05751 -0.05425 -0.02752 -0.02133 0.03781 0.04717 0.06334 0.08264 0.09595 0.09628 0.10565 0.11906 0.12125 0.12735 0.13383 0.13868 0.15299 0.17054 0.17374 0.19038 0.19404 0.20564 0.21229 0.23306 0.24149 0.24826 0.25258 0.25637 0.26782 0.27648 0.29272 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74384 1.22401 0.97483 1.00982 1.08981 0.92931 1.79808 1.78781 1.80152 0.22748 0.22849 0.22778 0.86552 0.73299 0.90347 0.86027 0.68080 0.95503 1.13242 0.85922 0.96028 0.90062 1.06390 1.18047 1.16582 0.21796 0.40142 0.36462 1.13271 0.85888 0.98416 0.93642 0.91062 1.14091 1.24922 0.18928 0.40607 0.43142 1.13277 0.85882 0.99052 0.93629 1.07001 1.09981 1.11471 0.28245 0.37005 0.34761 1.15966 0.83050 0.89387 0.64389 0.94146 0.98335 0.98769 0.04938 0.27106 0.21734 1.17431 0.81393 0.75073 0.40410 0.88945 0.90711 0.81825 -0.10894 -0.28157 0.20874 1.17434 0.81387 0.75571 0.40666 0.92702 0.83916 0.80712 -0.06449 0.13080 0.00634 1.17438 0.81391 0.75857 0.54378 0.91482 0.81265 0.88621 0.00174 0.20117 0.17889 1.17447 0.81394 0.77263 0.36484 0.93211 0.81565 0.77594 -0.14567 0.11928 0.02339 1.17451 0.81380 0.74298 0.73479 0.89005 0.80371 0.83222 0.08797 -0.00429 0.24452 1.17441 0.81398 0.75748 0.54480 0.91025 0.93328 0.75801 0.04875 0.17627 0.20474 1.17438 0.81407 0.75358 0.52024 0.88683 0.95014 0.77986 -0.00261 0.13670 0.21231 1.17440 0.81415 0.75513 0.52477 0.90875 0.93166 0.77038 0.05544 0.07432 0.23031 1.17440 0.81403 0.76024 0.57276 0.87802 0.83079 0.89834 -0.00006 0.21069 0.20961 1.17443 0.81415 0.75778 0.53671 0.93020 0.90859 0.76070 0.14934 -0.04035 0.22901 1.17436 0.81418 0.75472 0.50288 0.94826 0.82562 0.85600 0.15245 0.16198 0.08139 1.17450 0.81413 0.78069 0.46415 0.73302 0.87136 0.92445 0.04322 0.18634 0.15429 0.50550 0.23376 0.51373 0.23199 0.51110 0.22952 0.51456 0.24741 0.50357 0.17242 0.51442 0.24640 0.50882 0.22790 0.50896 0.22163 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 Cl O O O N C C C C C C C C C C C C H H H H H H H H -0.040872 -0.246732 -0.239691 -0.203040 0.021797 0.423899 0.203467 -0.286115 0.353426 -0.320275 -0.321979 -0.225483 -0.239320 -0.348826 -0.220569 -0.271849 -0.146142 0.260734 0.254273 0.259379 0.238033 0.324010 0.239183 0.263284 0.269407 0.00000 -3.88348561e-01 -4.39982678e-01 1.60231623e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9871 -1.1183 4.0727 4.3372 -71.9911 -106.0373 -112.5059 4.2703 1.5156 4.8221 24.8536 -9.1925 -15.6611 4.2703 1.5156 4.8221 -74.1264 -5.2937 20.0534 2.9994 -16.2821 40.8483 -27.9155 -24.4518 19.9944 13.1987 -3621.1386 -1125.7499 -719.1632 28.6924 62.1376 -5.0314 200.3920 15.0369 200.7955 -904.8282 -870.0520 -340.0564 9.3600 18.6060 1.5362 0 -1201.4178815 6.225E-9 2.981E-5 18.4780775,-6.8344233,-11.6436542,3.1748756,1.1268292,3.5850806 C01 [X(C12H8Cl1N1O3)] -0.3883486 -0.4399827 1.6023162 @ -0.000022423 -0.000023552 -0.000018044 0.000005857 0.000050457 0.000033826 0.000110772 -0.000021544 0.000001319 0.000007266 0.000000397 -0.000015433 -0.000096990 0.000075765 0.000014944 0.000006870 -0.000052724 0.000001945 0.000024167 -0.000050572 0.000018460 -0.000014793 -0.000015130 -0.000005806 0.000016892 -0.000003839 0.000010250 0.000011714 0.000086192 0.000018584 -0.000027536 -0.000045490 -0.000024757 -0.000001109 0.000023325 0.000001423 -0.000003225 0.000036918 0.000009302 -0.000022507 -0.000042520 -0.000010672 0.000011538 -0.000023202 -0.000001529 0.000019362 0.000050009 0.000011299 -0.000007211 -0.000062092 -0.000030031 0.000003238 -0.000003778 -0.000003538 -0.000001040 0.000025314 -0.000007137 0.000002214 -0.000004362 -0.000003166 -0.000011551 0.000005993 -0.000005345 -0.000017169 0.000010676 0.000006813 -0.000002724 -0.000004864 -0.000000886 -0.000000101 0.000000418 -0.000002950 0.000008488 -0.000011794 0.000001129 241.58629999999988 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234374 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21059.inp" -scrdir="/scratch/" chk=000234374-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 000234374 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000135 0.000037 0.039926 0.013995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.618201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.0108592123 194 452 194 64 64 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 25 25 25 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 0 241.58629999999988 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659644 0.000000 5.101361 4.377883 0.000000 4.703407 5.855679 2.280058 0.000000 4.256868 4.596551 1.298616 1.296303 0.000000 2.832847 4.784691 3.691428 2.746125 2.504649 0.000000 3.190171 3.739310 2.373555 2.374636 1.463004 1.491363 0.000000 3.268946 2.367195 2.833258 3.649318 2.500263 2.504172 1.382968 0.000000 4.297011 1.442684 2.936511 4.505829 3.222116 3.913567 2.613600 1.433251 0.000000 1.830461 5.167362 4.790485 3.827369 3.651184 1.418489 2.559309 3.186498 4.562524 0.000000 4.132348 5.846802 4.303800 2.935576 3.098243 1.423468 2.523335 3.601328 4.950304 2.422155 0.000000 2.766949 6.417760 6.065780 4.775968 4.851271 2.478221 3.857524 4.520575 5.914143 1.409226 2.819716 0.000000 4.632740 6.976259 5.680770 4.083895 4.440378 2.471132 3.826466 4.818370 6.215597 2.803781 1.407587 2.445091 0.000000 5.433301 2.298294 2.790597 4.861908 3.599243 4.985905 3.537829 2.683265 1.407119 5.750408 5.932249 7.134566 7.278571 0.000000 4.092787 7.224782 6.438737 4.879840 5.169517 2.859639 4.350238 5.193759 6.626045 2.433339 2.443462 1.411176 1.414374 7.802694 0.000000 6.289742 2.282565 4.210231 6.290431 5.020363 6.187515 4.809519 3.729860 2.297099 6.817576 7.170978 8.180016 8.475059 1.433154 8.923143 0.000000 5.867590 1.387812 4.931652 6.748022 5.456067 6.050893 4.862591 3.559866 2.276140 6.490051 7.088560 7.773424 8.279543 2.272544 8.583591 1.391792 0.000000 2.925795 2.359827 3.917692 4.446851 3.435059 2.593841 2.072896 1.098372 2.094041 2.906744 3.695789 4.106420 4.696658 3.490883 4.865734 4.266001 3.729696 0.000000 5.001277 5.982987 3.961736 2.712130 2.907553 2.170637 2.710385 3.791195 4.974788 3.413979 1.094282 3.913971 2.171091 5.778682 3.434851 7.051705 7.115506 4.090229 0.000000 2.859475 6.931355 6.927579 5.698747 5.752407 3.459577 4.729248 5.244372 6.570357 2.171165 3.913095 1.093540 3.442861 7.815333 2.184869 8.774055 8.274808 4.723005 5.007312 0.000000 5.727129 7.840014 6.331452 4.654819 5.138795 3.456817 4.692847 5.704467 7.056708 3.898268 2.170233 3.438766 1.094517 8.058063 2.181309 9.268331 9.114465 5.622822 2.496520 4.352544 0.000000 5.819808 3.343338 2.131791 4.377544 3.223993 5.100372 3.609163 3.148547 2.211107 5.997992 5.936683 7.380790 7.326136 1.083506 7.958979 2.261205 3.324581 4.130970 5.662437 8.124184 8.046572 0.000000 4.937845 8.230060 7.513525 5.863824 6.236330 3.954568 5.445145 6.263192 7.692474 3.425058 3.439133 2.171473 2.185251 8.888273 1.094946 9.988557 9.601288 5.872363 4.344151 2.513631 2.522869 9.053807 0.000000 7.289806 3.329972 4.851233 7.044872 5.815967 7.193926 5.776182 4.774329 3.349808 7.855266 8.145922 9.230335 9.477052 2.258022 9.964773 1.087859 2.216037 5.351034 7.959715 9.825229 10.244545 2.740238 11.037333 0.000000 6.486164 2.104017 6.014955 7.784963 6.497077 6.888572 5.802504 4.451455 3.283441 7.209332 7.929311 8.425768 9.050513 3.350118 9.273934 2.282289 1.087169 4.420111 8.004478 8.845478 9.889969 4.384980 10.250717 2.787208 0.000000 C12H8ClNO3 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 0 241.58629999999988 AuxInfo=1/0/N:13,15,16,14,11,12,17,8,9,6,10,7,1,5,3,4,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s5s6;s7;s2s8;s1s6;s6;s10;s11;s9;s12s13;s14;s2s16;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7187215 0.2669455 0.2230912 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= 7503 NPrTT= 38606 LenC2= 6639 LenP2D= 21846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1201.04044777935 -1200.91735208550 0.123095693845 -1201.33673809423 -0.419386008726 -1201.32381569668 0.012922397552 -1201.27052814135 0.053287555324 -1201.41085706322 -0.140328921870 -1201.41706585880 -0.006208795582 -1201.41763559006 -0.000569731259 -1201.41778310862 -0.000147518559 -1201.41779367140 -0.000010562778 -1201.41783972248 -0.000046051079 -1201.41783849240 0.000001230074 -1201.41784006275 -0.000001570348 -1201.41783991867 0.000000144086 -1201.41784017021 -0.000000251544 -1201.41784020123 -0.000000031023 -1201.41784020340 -0.000000002167 -1201.41784020349 -0.000000000090 -1201.41784020348 0.000000000015 -1201.41784020 19 1.196722565383e+03 -5.267961822012e+03 1.647810557213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613096. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 1.23D+03 2.40D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 1.04D+03 1.06D+01. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 2.89D+00 1.57D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 2.95D-03 4.86D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 7.82D-07 5.48D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 9.65D-11 9.24D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 1.23D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.185 -27.258 154.031 4.976 0.797 93.914 646.994 -120.482 371.375 -11.394 22.393 176.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.200S 2017-12-15T12:21:42.000+01:00 -100.71315 -18.85327 -18.78851 -18.78837 -14.20144 -9.99246 -9.98681 -9.98217 -9.98198 -9.95972 -9.95038 -9.93495 -9.93462 -9.93100 -9.92979 -9.92939 -9.92448 -9.19216 -7.01790 -7.00430 -7.00377 -1.09763 -1.04136 -0.94071 -0.82893 -0.78666 -0.77025 -0.75588 -0.73030 -0.69424 -0.67922 -0.65115 -0.58892 -0.56849 -0.56113 -0.54274 -0.51058 -0.49894 -0.48361 -0.46175 -0.45269 -0.44339 -0.43133 -0.42351 -0.41878 -0.41864 -0.39972 -0.39486 -0.37967 -0.37470 -0.36053 -0.34475 -0.33856 -0.33348 -0.30721 -0.29836 -0.27701 -0.27387 -0.25880 -0.25637 -0.24980 -0.23394 -0.22533 -0.21641 -0.13815 -0.08436 -0.05750 -0.05425 -0.02752 -0.02133 0.03782 0.04717 0.06334 0.08265 0.09595 0.09629 0.10566 0.11906 0.12125 0.12736 0.13383 0.13868 0.15299 0.17053 0.17374 0.19037 0.19407 0.20565 0.21232 0.23307 0.24149 0.24825 0.25259 0.25638 0.26794 0.27652 0.29278 0.29668 0.31403 0.31811 0.32576 0.33108 0.33453 0.33480 0.33674 0.33925 0.35338 0.35612 0.36965 0.37823 0.38465 0.38894 0.39525 0.39571 0.40564 0.40928 0.41927 0.42682 0.45244 0.46231 0.47610 0.48702 0.49559 0.50339 0.54044 0.54615 0.56223 0.57212 0.57469 0.59273 0.60158 0.60800 0.60994 0.62541 0.67707 0.68199 0.68892 0.70190 0.71508 0.72801 0.73956 0.75370 0.78340 0.78689 0.80570 0.81664 0.85991 0.87669 0.88273 0.90617 0.91773 0.94099 0.96509 0.96616 0.99856 1.01483 1.01776 1.04027 1.07944 1.09206 1.11839 1.13826 1.16396 1.19400 1.25545 1.27194 1.35901 1.37461 1.41985 1.45802 1.58532 1.73379 1.75938 5.88064 5.90250 5.93457 8.84206 22.23684 22.39758 22.42964 22.51094 22.54241 22.55329 22.58796 22.64242 22.65456 22.68269 22.71845 22.75721 31.33967 41.46481 41.49205 41.56750 217.74966 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 Cl O O O N C C C C C C C C C C C C H H H H H H H H -0.040823 -0.246715 -0.239702 -0.203042 0.021823 0.424237 0.203428 -0.286113 0.353265 -0.320496 -0.322060 -0.225403 -0.239352 -0.348746 -0.220574 -0.271828 -0.146117 0.260672 0.254260 0.259345 0.238045 0.324023 0.239177 0.263276 0.269421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C C C C C -0.040823 -0.246715 -0.239702 -0.203042 0.021823 0.424237 0.203428 -0.025441 0.353265 -0.320496 -0.067800 0.033941 -0.001307 -0.024722 0.018603 -0.008552 0.123304 0.00000 4.46231944e-01 -1.13708166e+00 -1.19174433e+00 2.88184736e+02 -2.72580779e+01 1.54030611e+02 4.97578411e+00 7.96996136e-01 9.39142194e+01 -7.4802 -0.0014 -0.0010 0.0005 2.2620 5.7645 28.8840 42.6536 59.6793 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 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 28.8748 42.6399 59.6714 69.0226 87.4927 144.9111 165.2907 182.3476 216.0643 262.3903 273.9616 321.6346 365.1852 400.2820 411.7172 449.3270 481.0360 528.2627 583.8809 603.1252 637.1363 640.8695 679.7381 712.3426 725.9574 745.1454 763.5318 766.8568 799.9360 849.3432 863.6037 866.1649 877.3283 916.3622 921.0838 951.0666 968.5206 987.7130 1022.0082 1024.4475 1049.9788 1072.5313 1115.0585 1128.1266 1138.6185 1175.9219 1188.8845 1227.8139 1250.0609 1276.4697 1337.7836 1345.8102 1363.2634 1382.9448 1420.1855 1454.6225 1465.9530 1535.9931 1568.7939 1603.7991 1643.9961 3122.9486 3141.6258 3154.2124 3168.1256 3178.9096 3229.4709 3261.1616 3286.2497 8.8510 7.8411 6.8819 6.1087 7.1259 5.7851 6.6917 9.2144 5.4788 7.2087 6.9496 6.1355 8.4240 5.3230 8.7537 3.4627 5.7134 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