Gaussian 09 GINC-KIMIK2073 CBGUSER 000235028 EM64L-G09RevD.01 18-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 275.10949999999985 0 1 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8352.inp" -scrdir="/scratch/" chk=000235028.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 000235028 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 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 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 3 0 0 0 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 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 15 15 16 16 14 17 6 9 9 7 8 9 10 11 12 18 13 19 15 20 16 21 14 22 14 23 17 24 17 25 1.7228 1.7249 1.7602 1.8065 1.1956 1.4063 1.4031 1.4787 1.3959 1.4 1.3952 1.0931 1.3977 1.0936 1.3992 1.094 1.3971 1.0919 1.3985 1.0907 1.397 1.0908 1.3966 1.0904 1.3987 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 3 3 10 5 5 12 5 5 13 3 3 4 6 6 15 6 6 16 7 7 14 8 8 14 1 1 12 10 10 17 11 11 17 2 2 15 3 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 9 8 9 9 10 11 11 12 18 18 13 19 19 4 5 5 15 20 20 16 21 21 14 22 22 14 23 23 12 13 13 17 24 24 17 25 25 15 16 16 107.4622 120.4911 118.1878 121.32 122.5355 115.6988 121.7178 120.0219 119.876 120.102 119.808 120.8473 119.3414 123.0642 108.5479 128.3781 119.2433 121.0725 119.6758 119.2561 121.0766 119.6672 118.6512 120.6964 120.6522 118.857 120.5248 120.6182 118.8855 118.948 122.1662 118.8058 120.4727 120.7215 118.7525 120.645 120.6019 118.9611 118.8186 122.2202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 11 11 25 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 9 9 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 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 11 4 5 12 18 12 18 13 19 13 19 3 4 3 4 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 17 24 17 24 17 25 17 25 1 13 1 13 1 12 1 12 2 16 2 16 2 15 2 15 -35.0756 147.4043 2.2671 -176.6807 0.7861 -179.0841 -179.5834 0.5464 -0.504 178.833 179.8773 -0.7857 133.8858 -44.9893 -46.4869 134.638 -177.0706 3.9928 0.3024 -178.6343 176.82 -3.2787 -0.7222 179.179 -0.4545 179.7273 179.4154 -0.4027 -0.0967 179.9568 -179.4437 0.6097 0.2663 -179.687 179.218 -0.7352 0.5575 -179.709 -179.3452 0.3883 -179.9755 -0.1534 -0.1572 179.6648 -179.7474 0.4306 0.1991 -179.6229 179.6921 -0.4233 -0.3547 179.5298 179.891 0.0063 0.1574 -179.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 41994 LenC2= 6915 LenP2D= 21819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00639 0.01355 0.01734 0.01991 0.02020 0.02080 0.02085 0.02100 0.02109 0.02112 0.02116 0.02118 0.02118 0.02123 0.02124 0.02126 0.02130 0.02141 0.02154 0.02204 0.05601 0.15114 0.15865 0.15993 0.16001 0.16002 0.16019 0.16043 0.16167 0.17727 0.20011 0.22008 0.22023 0.23121 0.23292 0.23970 0.24556 0.25000 0.25008 0.25148 0.25726 0.27027 0.30060 0.31414 0.33118 0.34017 0.34466 0.34496 0.34593 0.34725 0.34737 0.34774 0.34861 0.38179 0.38834 0.41582 0.41882 0.42396 0.42746 0.45480 0.45615 0.45970 0.46011 0.46095 0.46406 0.47560 0.50052 1.00395 RFO step: Lambda=-3.70851113D-08. 1 2 3 0.00150748 0.00000101 0.00000000 0.00000058 0.00000006 0.00000006 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 3.43322 3.44467 3.47298 3.57899 2.36145 2.68874 2.68393 2.82004 2.67093 2.67199 2.66030 2.06824 2.66271 2.06876 2.66913 2.06493 2.67118 2.06805 2.66533 2.06632 2.66469 2.06601 2.66193 2.06618 2.66107 2.06636 1.76973 2.08249 2.04641 2.15428 2.11936 2.05885 2.10388 2.10661 2.07280 2.10377 2.10340 2.10513 2.07465 2.12789 1.99045 2.16476 2.09098 2.10379 2.08838 2.09430 2.09837 2.09050 2.07066 2.11005 2.10247 2.07399 2.10834 2.10085 2.07797 2.07601 2.12920 2.07596 2.10275 2.10448 2.07171 2.10452 2.10692 2.07671 2.07703 2.12945 -0.97731 2.21450 0.06881 -3.08617 0.00068 3.14094 3.14115 -0.00178 0.00145 -3.13806 -3.13894 0.00474 -3.12758 0.00030 0.01283 3.14071 -3.09477 0.05656 -0.00468 -3.13653 3.08431 -0.06190 -0.00753 3.12944 -0.00197 3.14026 3.14098 0.00003 -0.00221 3.14066 3.13733 -0.00298 0.01167 -3.13370 -3.13958 -0.00176 0.01237 -3.13769 -3.12462 0.00850 3.14153 0.00119 -0.00071 -3.14104 -3.13944 0.00089 0.00087 3.14121 3.13575 -0.00675 -0.00206 3.13862 3.13539 -0.00529 0.00228 -3.13840 0.00002 0.00002 -0.00003 -0.00007 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00018 0.00012 -0.00016 0.00002 0.00000 0.00004 -0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00022 0.00000 -0.00007 0.00007 0.00022 -0.00032 0.00010 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00007 -0.00005 -0.00008 0.00010 -0.00003 -0.00003 0.00004 -0.00001 -0.00007 0.00004 0.00003 -0.00007 0.00003 0.00004 -0.00007 -0.00006 0.00012 -0.00002 -0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00005 -0.00005 0.00010 0.00118 0.00132 0.00031 0.00030 0.00006 0.00004 0.00007 0.00005 -0.00010 -0.00019 -0.00011 -0.00020 0.00012 0.00011 0.00013 0.00013 0.00015 0.00023 -0.00001 0.00007 -0.00013 -0.00018 0.00001 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00007 0.00005 0.00016 0.00015 0.00003 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00006 -0.00006 -0.00005 -0.00012 -0.00026 -0.00001 0.00000 -0.00002 0.00007 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00006 -0.00001 -0.00004 0.00005 0.00010 -0.00008 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00010 -0.00010 0.00010 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00084 0.00099 -0.00031 -0.00032 -0.00005 -0.00004 0.00001 0.00002 0.00011 0.00002 0.00006 -0.00004 -0.00007 -0.00008 -0.00002 -0.00003 0.00012 0.00007 -0.00003 -0.00008 -0.00007 -0.00008 0.00007 0.00006 0.00000 0.00013 -0.00001 0.00011 -0.00013 -0.00007 -0.00004 0.00002 -0.00007 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00010 -0.00015 0.00004 0.00009 -0.00002 0.00003 -0.00008 0.00013 -0.00011 0.00010 0.00012 -0.00009 0.00010 -0.00012 0.00017 0.00013 0.00000 -0.00042 0.00001 0.00001 0.00002 0.00006 -0.00006 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00028 -0.00001 -0.00011 0.00012 0.00032 -0.00040 0.00007 0.00002 -0.00007 0.00005 0.00001 0.00005 -0.00005 0.00008 0.00007 -0.00015 -0.00006 0.00010 -0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00202 0.00231 0.00000 -0.00002 0.00001 0.00000 0.00008 0.00007 0.00002 -0.00017 -0.00005 -0.00024 0.00005 0.00003 0.00012 0.00010 0.00027 0.00030 -0.00004 -0.00001 -0.00020 -0.00027 0.00008 0.00001 0.00001 0.00009 0.00002 0.00010 -0.00006 -0.00002 0.00012 0.00017 -0.00004 -0.00003 -0.00007 -0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00007 -0.00009 -0.00014 0.00004 0.00009 0.00000 0.00004 -0.00008 0.00009 -0.00009 0.00008 0.00012 -0.00005 0.00011 -0.00006 3.43339 3.44479 3.47298 3.57857 2.36145 2.68875 2.68395 2.82011 2.67088 2.67205 2.66029 2.06826 2.66268 2.06876 2.66917 2.06491 2.67116 2.06805 2.66529 2.06631 2.66469 2.06601 2.66188 2.06617 2.66108 2.06636 1.77000 2.08249 2.04630 2.15440 2.11968 2.05845 2.10395 2.10663 2.07274 2.10382 2.10341 2.10518 2.07460 2.12797 1.99052 2.16461 2.09091 2.10388 2.08835 2.09428 2.09839 2.09051 2.07061 2.11008 2.10249 2.07395 2.10837 2.10087 2.07794 2.07596 2.12928 2.07596 2.10272 2.10450 2.07166 2.10455 2.10694 2.07667 2.07700 2.12951 -0.97529 2.21681 0.06881 -3.08619 0.00069 3.14095 3.14122 -0.00171 0.00147 -3.13823 -3.13900 0.00449 -3.12754 0.00033 0.01295 3.14081 -3.09450 0.05686 -0.00473 -3.13655 3.08410 -0.06217 -0.00745 3.12945 -0.00196 3.14035 3.14100 0.00012 -0.00228 3.14064 3.13745 -0.00282 0.01163 -3.13373 -3.13965 -0.00183 0.01234 -3.13772 -3.12459 0.00854 3.14151 0.00113 -0.00080 -3.14118 -3.13940 0.00098 0.00087 3.14126 3.13567 -0.00667 -0.00215 3.13870 3.13550 -0.00534 0.00239 -3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.006371 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.387311e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 15 15 16 16 14 17 6 9 9 7 8 9 10 11 12 18 13 19 15 20 16 21 14 22 14 23 17 24 17 25 1.8168 1.8228 1.8378 1.8939 1.2496 1.4228 1.4203 1.4923 1.4134 1.414 1.4078 1.0945 1.409 1.0947 1.4124 1.0927 1.4135 1.0944 1.4104 1.0934 1.4101 1.0933 1.4086 1.0934 1.4082 1.0935 -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|-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 6 7 7 8 3 3 10 5 5 12 5 5 13 3 3 4 6 6 15 6 6 16 7 7 14 8 8 14 1 1 12 10 10 17 11 11 17 2 2 15 3 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 9 8 9 9 10 11 11 12 18 18 13 19 19 4 5 5 15 20 20 16 21 21 14 22 22 14 23 23 12 13 13 17 24 24 17 25 25 15 16 16 101.3979 119.3182 117.2505 123.4313 121.4301 117.9635 120.5432 120.6997 118.7629 120.5373 120.5162 120.6151 118.8687 121.919 114.0446 124.0315 119.8041 120.5381 119.6554 119.9947 120.228 119.7767 118.6403 120.8969 120.4627 118.8311 120.7987 120.3701 119.0589 118.9468 121.9944 118.9436 120.4784 120.5776 118.7003 120.5801 120.7178 118.9866 119.0048 122.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 11 11 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 9 9 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 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 10 11 4 5 12 18 12 18 13 19 13 19 3 4 3 4 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 17 24 17 24 17 25 17 25 1 13 1 13 1 12 1 12 2 16 2 16 2 15 2 -55.9958 126.8815 3.9424 -176.8248 0.0391 179.9628 179.9745 -0.1018 0.0831 -179.7973 -179.8481 0.2715 -179.1973 0.0169 0.7352 179.9494 -177.3175 3.2407 -0.2683 -179.7101 176.7178 -3.5469 -0.4316 179.3037 -0.1129 179.9239 179.9648 0.0016 -0.1268 179.9465 179.7557 -0.171 0.6686 -179.5477 -179.8846 -0.101 0.7087 -179.7765 -179.0278 0.487 179.9962 0.0682 -0.0405 -179.9684 -179.8769 0.0511 0.0501 179.9781 179.6655 -0.387 -0.1179 179.8296 179.6444 -0.3031 0.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.10949999999985 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.926582 0.000000 6.784370 6.235596 0.000000 6.767021 6.709726 2.655083 0.000000 4.492181 8.506345 2.673848 2.410691 0.000000 8.484540 4.479025 1.760219 3.063176 4.165714 0.000000 3.984508 9.386029 3.846885 3.016071 1.406319 5.206476 0.000000 3.987915 9.151582 3.047386 3.549448 1.403085 4.719759 2.439013 0.000000 5.970468 7.075702 1.806467 1.195598 1.478742 2.875769 2.475691 2.512441 0.000000 9.122527 3.990835 2.773085 2.915170 4.659446 1.395930 5.646891 5.321045 3.218114 0.000000 9.351883 3.988620 2.682445 4.346769 5.245426 1.399976 6.216174 5.722506 4.085125 2.442010 0.000000 2.692884 10.731342 4.951688 4.376410 2.426424 6.459075 1.395157 2.816341 3.763350 6.974217 7.409192 0.000000 2.692487 10.528840 4.359824 4.760561 2.423174 6.074611 2.811451 1.397668 3.787825 6.713626 7.002090 2.446919 0.000000 1.722833 11.225131 5.133790 5.067813 2.769354 6.802424 2.402753 2.406170 4.247699 7.406835 7.727596 1.398480 1.396970 0.000000 10.512685 2.694200 4.058231 4.147854 6.039665 2.411396 6.965089 6.716690 4.582173 1.399227 2.815664 8.315938 8.110002 8.795047 0.000000 10.711811 2.693994 3.995248 5.257173 6.503101 2.413196 7.436106 7.037697 5.229173 2.816859 1.397084 8.685334 8.348904 9.066646 2.447382 0.000000 11.212111 1.724924 4.511289 5.151221 6.813076 2.754105 7.735985 7.438185 5.404870 2.406536 2.405839 9.061681 8.810515 9.515310 1.396574 1.398677 0.000000 4.853848 9.129680 4.168393 2.830713 2.168923 5.242263 1.093142 3.426712 2.673107 5.559274 6.228688 2.161302 3.904511 3.399170 6.776556 7.339182 7.554174 0.000000 4.848095 8.716363 2.776845 3.789027 2.176690 4.368869 3.434145 1.093551 2.751712 4.976219 5.342709 3.909825 2.155741 3.396836 6.335553 6.624680 7.022985 4.334758 0.000000 8.673063 4.855103 2.959390 2.301997 4.238850 2.172974 5.196762 4.935801 2.830070 1.093992 3.434954 6.514686 6.308170 6.963353 2.161104 3.910763 3.399862 5.115655 4.653511 0.000000 9.096652 4.851151 2.804382 4.876700 5.317932 2.174940 6.247153 5.676083 4.388750 3.432479 1.091920 7.319717 6.841097 7.557301 3.907545 2.157375 3.397710 6.342595 5.323185 4.338999 0.000000 2.844524 11.480596 5.894843 5.103149 3.420300 7.322747 2.165595 3.907008 4.640124 7.803919 8.237855 1.090726 3.432018 2.168124 9.104271 9.480969 9.845088 2.500236 5.000460 7.336233 8.137926 0.000000 2.843882 11.144193 5.000448 5.678850 3.416275 6.715849 3.902168 2.166092 4.675259 7.388748 7.582241 3.432071 1.090782 2.166451 8.769621 8.930716 9.433430 4.995234 2.487600 7.009734 7.365076 4.327559 0.000000 11.130945 2.846885 4.937936 4.569160 6.657008 3.405094 7.529932 7.368810 5.196480 2.166613 3.905982 8.891978 8.756631 9.412879 1.090382 3.432721 2.166852 7.281689 7.002013 2.493869 4.997839 9.648590 9.427120 0.000000 11.464108 2.843420 4.847719 6.272697 7.390816 3.408143 8.290683 7.882454 6.184680 3.906852 2.166236 9.498476 9.146886 9.860304 3.431278 1.090060 2.167217 8.192069 7.461355 5.000740 2.493198 10.272893 9.692475 4.327091 0.000000 1.8110093 0.1030141 0.1003715 -9.98103 -9.96742 -9.94852 -9.94360 -9.93769 -9.93705 -9.93520 -9.93517 -9.92726 -9.92551 -9.92384 -9.92264 -9.20274 -9.19170 -7.71349 -7.02802 -7.01695 -7.01476 -7.01394 -7.00364 -7.00300 -5.73604 -5.72953 -5.72444 -1.02000 -0.84944 -0.83866 -0.80243 -0.79543 -0.74400 -0.71447 -0.70640 -0.70444 -0.65490 -0.59131 -0.58864 -0.57989 -0.55028 -0.52696 -0.48794 -0.45920 -0.45668 -0.44690 -0.43454 -0.42464 -0.41636 -0.41125 -0.40860 -0.40201 -0.38578 -0.37675 -0.37363 -0.36532 -0.35911 -0.34025 -0.33595 -0.32350 -0.31210 -0.30891 -0.28586 -0.27576 -0.26020 -0.25852 -0.25053 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72157 -100.71048 -88.10834 -18.78687 -10.02223 -9.98103 -9.96742 -9.94852 -9.94360 -9.93769 -9.93705 -9.93520 -9.93517 -9.92726 -9.92551 -9.92384 -9.92264 -9.20274 -9.19170 -7.71349 -7.02802 -7.01695 -7.01476 -7.01394 -7.00364 -7.00300 -5.73604 -5.72953 -5.72444 -1.02000 -0.84944 -0.83866 -0.80243 -0.79543 -0.74400 -0.71447 -0.70640 -0.70444 -0.65490 -0.59131 -0.58864 -0.57989 -0.55028 -0.52696 -0.48794 -0.45920 -0.45668 -0.44690 -0.43454 -0.42464 -0.41636 -0.41125 -0.40860 -0.40201 -0.38578 -0.37675 -0.37363 -0.36532 -0.35911 -0.34025 -0.33595 -0.32350 -0.31210 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AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.254518 0.000000 7.163349 6.455415 0.000000 6.856950 6.619398 2.766068 0.000000 4.627025 8.629862 2.849045 2.424008 0.000000 8.818095 4.619538 1.837824 3.011914 4.267895 0.000000 4.096280 9.442169 4.179289 2.852370 1.422821 5.374582 0.000000 4.097607 9.413023 3.094755 3.711847 1.420274 4.840025 2.453691 0.000000 6.117669 7.142862 1.893922 1.249623 1.492303 2.887949 2.489139 2.565063 0.000000 9.363034 4.106775 2.843297 3.031093 4.777234 1.413397 5.669196 5.570285 3.330810 0.000000 9.751105 4.105841 2.795333 4.124927 5.310209 1.413957 6.437115 5.755298 4.006987 2.455234 0.000000 2.789122 10.837946 5.305583 4.259948 2.459972 6.673376 1.407772 2.837130 3.796958 7.027565 7.702358 0.000000 2.787273 10.813115 4.496089 4.880106 2.456615 6.248707 2.832584 1.409044 3.846728 6.947484 7.139892 2.466818 0.000000 1.816780 11.438492 5.408762 5.074689 2.810247 7.019905 2.423744 2.426940 4.301072 7.556408 7.982881 1.410430 1.410093 0.000000 10.724579 2.792067 4.153213 4.150628 6.119568 2.444830 6.926262 6.956796 4.644726 1.412442 2.834005 8.311769 8.337516 8.913613 0.000000 11.071236 2.791950 4.122636 5.016487 6.551216 2.448607 7.576934 7.110007 5.159091 2.838902 1.413526 8.898276 8.502828 9.284396 2.463741 0.000000 11.486929 1.822838 4.632862 5.001384 6.868818 2.796701 7.764119 7.601926 5.393019 2.430015 2.427511 9.142947 9.005423 9.672783 1.408633 1.408180 0.000000 4.967325 9.075106 4.531192 2.504232 2.172767 5.388342 1.094468 3.438872 2.658254 5.475405 6.463958 2.178394 3.926908 3.423998 6.608990 7.459683 7.498450 0.000000 4.949057 9.056281 2.604958 4.061850 2.190727 4.438996 3.452119 1.094739 2.816333 5.329252 5.238358 3.931800 2.161791 3.415453 6.701357 6.631062 7.233944 4.350022 0.000000 8.863408 4.963746 2.994163 2.708744 4.404439 2.182021 5.169406 5.275740 3.070253 1.092715 3.446995 6.498765 6.583574 7.086660 2.171707 3.931615 3.421187 4.940064 5.170153 0.000000 9.568727 4.967160 2.907792 4.599425 5.371212 2.180583 6.565169 5.609666 4.261877 3.446326 1.094363 7.728612 6.931661 7.864282 3.928303 2.175349 3.421716 6.724977 4.996462 4.351383 0.000000 2.919481 11.538189 6.298872 4.922870 3.455360 7.555755 2.181359 3.930509 4.670035 7.804583 8.593888 1.093449 3.453579 2.179152 9.030351 9.730417 9.901304 2.525355 5.025127 7.226754 8.662073 0.000000 2.914769 11.498152 5.069040 5.851257 3.451559 6.886768 3.925789 2.181333 4.742019 7.678099 7.691012 3.452838 1.093287 2.177726 9.073124 9.086696 9.677611 5.020159 2.497455 7.361741 7.378801 4.349407 0.000000 11.276188 2.922131 5.023806 4.652494 6.737458 3.439436 7.407691 7.660487 5.296624 2.181069 3.927336 8.789251 9.004468 9.483553 1.093373 3.451206 2.178689 6.983909 7.485874 2.507683 5.021617 9.429641 9.782111 0.000000 11.851056 2.924696 4.977611 5.970625 7.417979 3.443268 8.456399 7.903120 6.077930 3.932348 2.183210 9.748905 9.271471 10.090316 3.452332 1.093470 2.179849 8.359741 7.372618 5.025055 2.513332 10.586534 9.802301 4.350757 0.000000 1.7119799 0.0989408 0.0953283 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= 183 183 183 183 183 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 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= 8515 NPrTT= 41994 LenC2= 6855 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1892.22139587674 -1892.06301495935 0.158380917390 -1892.40329266872 -0.340277709369 -1892.49444465295 -0.091151984238 -1892.55348965090 -0.059044997948 -1892.55594918454 -0.002459533644 -1892.55682571879 -0.000876534241 -1892.55689051562 -0.000064796834 -1892.55689920463 -0.000008689009 -1892.55702634547 -0.000127140844 -1892.55702405909 0.000002286380 -1892.55702688561 -0.000002826513 -1892.55702678376 0.000000101842 -1892.55702692607 -0.000000142309 -1892.55702692931 -0.000000003241 -1892.55702692942 -0.000000000105 -1892.55702692943 -0.000000000011 -1892.55702692941 0.000000000020 -1892.55702693 18 1.887258336599e+03 -7.161108480393e+03 2.035442198567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04493439e-01 4.74945061e-02 4.43133155e-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 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044159696 -0.001390993 0.010550306 -0.045371219 -0.001699553 -0.008369544 0.016837829 0.004820980 0.039590936 -0.026733125 -0.013133266 -0.085031922 -0.002537337 -0.001982884 -0.006913701 -0.003919745 -0.001019619 -0.003976177 -0.002501034 -0.004618490 -0.008361471 -0.002160858 0.007059148 0.006307515 0.027995244 0.009416113 0.060065328 0.000116515 0.007247370 -0.013115806 -0.003900630 -0.004268069 0.007245268 0.001322077 -0.006096144 -0.004418213 -0.001282867 0.006108519 0.004795844 -0.020852748 0.000548772 -0.005056742 0.001663114 0.002437508 -0.005678870 -0.001970938 -0.002719776 0.005750179 0.021170286 0.000526085 0.004233557 -0.000930133 -0.000341739 -0.000650556 -0.001114671 -0.000051478 -0.000165276 -0.001767525 -0.000183317 0.001866418 0.001782481 -0.000374072 0.001117117 0.001705063 -0.001312974 -0.000308377 0.001511863 0.001207169 0.000846124 -0.001325501 0.000781678 -0.001658395 -0.001895838 -0.000960968 0.001336457 0.085031922 0.016503231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1892.58161933940 -1892.58167631446 -0.000056975064 -1892.58167640773 -0.000000093273 -1892.58167655119 -0.000000143456 -1892.58167660317 -0.000000051978 -1892.58167660732 -0.000000004153 -1892.58167660741 -0.000000000087 -1892.58167660739 0.000000000013 -1892.58167660741 -0.000000000012 -1892.58167661 9 1.886044675718e+03 -7.100487884607e+03 2.005899351986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723033 -100.708658 -88.113172 -18.787190 -10.028117 -9.994415 -9.977808 -9.957413 -9.954403 -9.947165 -9.945019 -9.944133 -9.943166 -9.933721 -9.932276 -9.931580 -9.931068 -9.202031 -9.187672 -7.714687 -7.027804 -7.014211 -7.013539 -7.013447 -6.999732 -6.999319 -5.737457 -5.732156 -5.725265 -0.986925 -0.834673 -0.821167 -0.789058 -0.778761 -0.730006 -0.715189 -0.705446 -0.702687 -0.654121 -0.593448 -0.587715 -0.576381 -0.548697 -0.527261 -0.480987 -0.461065 -0.451938 -0.438995 -0.432265 -0.423348 -0.414087 -0.412047 -0.401820 -0.395237 -0.392113 -0.371070 -0.364548 -0.359416 -0.355990 -0.340969 -0.335146 -0.318358 -0.308152 -0.299708 -0.287102 -0.274325 -0.264633 -0.252528 -0.250947 -0.245715 -0.235514 -0.218459 -0.115619 -0.072752 -0.063038 -0.059575 -0.032346 -0.026778 -0.021003 -0.003687 0.008091 0.076160 0.079876 0.087825 0.102946 0.124413 0.129901 0.134506 0.135977 0.143439 0.152278 0.158723 0.182050 0.189846 0.190221 0.199028 0.216069 0.238007 0.244295 0.256774 0.268666 0.280849 0.283659 0.287629 0.299149 0.305039 0.311894 0.320350 0.325207 0.331225 0.333277 0.339377 0.345212 0.356934 0.358904 0.366446 0.369923 0.376295 0.383622 0.384856 0.391113 0.391909 0.394799 0.399505 0.403410 0.406710 0.416122 0.425891 0.438804 0.470505 0.476403 0.480986 0.492196 0.508298 0.516186 0.537427 0.571795 0.575573 0.589652 0.597518 0.599330 0.608474 0.619378 0.622137 0.661567 0.669741 0.677341 0.683556 0.696892 0.707554 0.727652 0.746117 0.756747 0.763603 0.779989 0.801899 0.829440 0.843516 0.872208 0.889687 0.920107 0.936966 0.938793 0.945896 0.978815 0.991122 0.996474 1.023742 1.026212 1.077670 1.092956 1.120292 1.160730 1.177444 1.203852 1.236057 1.308149 1.313344 1.424430 1.435484 1.651173 5.117719 5.156155 5.294274 5.855203 5.869326 5.887748 5.889685 5.900286 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-0.08627 0.39477 1.36929 -1.26265 -0.07525 -0.69414 0.45304 -2.28128 1.15938 -1.27658 -0.49145 -1.43870 2.19780 -0.13854 2.34445 -0.07999 -0.02011 -0.00222 -0.08247 -0.00131 0.00117 -0.00401 0.00263 0.09005 -0.03956 -0.04616 -0.08552 -0.24282 -0.04143 -0.06025 -0.00881 -0.09021 -0.00584 -0.11179 0.08613 -0.01691 -0.00030 -0.01062 -0.00055 0.00444 0.07718 -0.00619 -0.01033 -0.02448 -0.04679 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.97471 1.01023 1.09057 0.92796 1.78189 1.80263 1.80289 0.22882 0.22758 0.22734 0.65904 0.91893 0.92466 0.55645 0.96824 0.96177 0.74383 1.22402 0.97459 1.01043 1.08837 0.92845 1.78368 1.80178 1.80205 0.22878 0.22786 0.22736 0.68069 0.90587 0.91454 0.59884 0.96399 0.94622 0.74107 1.22730 0.97848 1.00688 1.07915 0.86958 1.78972 1.80380 1.80143 0.21176 0.21034 0.21040 0.59361 0.76313 0.73683 0.33865 0.80009 0.70027 1.13256 0.85911 0.97999 0.86185 1.26453 1.03968 1.05967 0.36984 0.32007 0.26602 1.17436 0.81393 0.75481 0.43217 0.88014 0.84280 0.88476 -0.19582 0.07758 -0.08601 1.17442 0.81407 0.74579 0.59149 0.82337 0.82672 0.92298 0.01116 0.20920 0.02029 1.17441 0.81401 0.75801 0.55531 0.91848 0.80203 0.87957 0.07625 0.19003 0.17167 1.17440 0.81400 0.75571 0.56409 0.92666 0.80581 0.87364 0.03911 0.19163 0.14253 1.17469 0.81376 0.77939 0.61011 0.90448 0.74323 0.79916 0.08967 0.18547 0.14748 1.17441 0.81407 0.76054 0.50826 0.91233 0.77735 0.91355 0.00937 0.22252 0.06628 1.17441 0.81408 0.75759 0.52877 0.89832 0.77394 0.93243 -0.03439 0.19824 0.19723 1.17438 0.81408 0.75386 0.52910 0.92732 0.82035 0.87082 0.03496 0.17571 0.10783 1.17437 0.81407 0.75328 0.52458 0.91380 0.82331 0.88171 -0.00267 0.18034 0.14595 1.17454 0.81396 0.75688 0.63367 0.75943 0.85610 0.90695 -0.04019 0.16367 0.07389 1.17438 0.81410 0.75498 0.51864 0.89767 0.78818 0.93043 -0.00748 0.19537 0.14290 1.17439 0.81411 0.75527 0.50946 0.91530 0.79594 0.90457 0.07214 0.22448 0.03080 1.17452 0.81400 0.75347 0.63756 0.76200 0.83206 0.93479 -0.02536 0.21459 -0.00285 0.50890 0.21024 0.51231 0.23165 0.51263 0.22199 0.51272 0.22969 0.51024 0.22518 0.51033 0.22665 0.51067 0.22942 0.51071 0.22918 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 Cl S O C C C C C C C C C C C C C H H H H H H H H -0.031550 -0.051354 0.137522 -0.153300 0.421287 -0.139477 -0.339777 -0.287591 -0.247441 -0.158673 -0.240623 -0.208398 -0.208757 -0.098901 -0.209175 -0.196461 -0.094791 0.280851 0.256037 0.265379 0.257583 0.264574 0.263018 0.259905 0.260111 0.00000 6.81370881e-01 2.72655731e-01 3.95246045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7319 0.6930 1.0046 2.1187 -129.7765 -121.0117 -110.2510 -1.2889 -4.3715 -0.2552 -9.4301 -0.6653 10.0954 -1.2889 -4.3715 -0.2552 43.0192 -17.0269 -9.4881 14.5210 -9.5753 6.4343 -3.5102 -1.7651 -5.0847 30.2448 -13124.8524 -355.4689 -665.3152 -69.0051 -377.9290 -48.6540 -83.1176 -220.1116 -87.8349 -2102.6881 -1990.4787 -165.0758 -0.7016 -74.9648 -14.3406 0 -1892.5816766 6.207E-9 1.837E-5 -7.0110512,-0.494604,7.5056551,-0.9582345,-3.2500831,-0.189719 C01 [X(C13H8Cl2O1S1)] 0.6813709 0.2726557 0.395246 @ 0.000021607 -0.000003600 0.000015980 -0.000016652 0.000005204 -0.000016686 -0.000000899 -0.000050633 -0.000029422 0.000014422 0.000000187 0.000000104 0.000014227 0.000003292 0.000006401 0.000021884 0.000012240 -0.000058744 0.000022913 0.000001885 0.000000913 0.000014829 -0.000026156 0.000003660 -0.000069181 0.000047767 0.000039540 0.000007677 -0.000001606 0.000013718 -0.000016439 -0.000002584 0.000019309 -0.000003743 -0.000002200 0.000008386 -0.000018368 0.000010564 0.000019274 -0.000033398 -0.000014466 -0.000006469 -0.000010954 0.000004762 -0.000001129 0.000005424 0.000000866 0.000005028 0.000036759 0.000005371 -0.000013530 -0.000007554 0.000003135 0.000000411 0.000011746 0.000005932 0.000008685 0.000004531 0.000003928 -0.000004703 -0.000001458 -0.000007069 -0.000005422 0.000003275 0.000005898 0.000001218 -0.000000354 -0.000008123 0.000011432 0.000004922 0.000008979 -0.000007669 -0.000005217 -0.000003574 -0.000010288 275.10949999999985 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000235028 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8Cl2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.10949999999985 0 1 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21756.inp" -scrdir="/scratch/" chk=000235028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235028 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 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 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 3 0 0 0 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| 0.000105 0.000039 0.062891 0.026293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.825046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.9621669972 210 476 210 72 72 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 0 275.10949999999985 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.254518 0.000000 7.163349 6.455416 0.000000 6.856950 6.619397 2.766068 0.000000 4.627025 8.629862 2.849045 2.424008 0.000000 8.818095 4.619537 1.837824 3.011914 4.267895 0.000000 4.096280 9.442168 4.179289 2.852370 1.422821 5.374582 0.000000 4.097608 9.413022 3.094755 3.711847 1.420274 4.840025 2.453691 0.000000 6.117669 7.142862 1.893922 1.249624 1.492303 2.887950 2.489139 2.565061 0.000000 9.363034 4.106775 2.843297 3.031093 4.777234 1.413396 5.669196 5.570285 3.330810 0.000000 9.751105 4.105841 2.795334 4.124928 5.310209 1.413957 6.437115 5.755298 4.006987 2.455233 0.000000 2.789122 10.837946 5.305582 4.259947 2.459972 6.673376 1.407771 2.837130 3.796957 7.027565 7.702358 0.000000 2.787273 10.813114 4.496088 4.880106 2.456615 6.248707 2.832585 1.409044 3.846727 6.947483 7.139893 2.466819 0.000000 1.816780 11.438492 5.408762 5.074690 2.810248 7.019905 2.423744 2.426940 4.301072 7.556407 7.982881 1.410431 1.410093 0.000000 10.724580 2.792066 4.153213 4.150629 6.119568 2.444830 6.926262 6.956796 4.644727 1.412443 2.834004 8.311769 8.337516 8.913614 0.000000 11.071237 2.791950 4.122637 5.016487 6.551216 2.448607 7.576934 7.110007 5.159091 2.838902 1.413525 8.898276 8.502828 9.284396 2.463741 0.000000 11.486930 1.822838 4.632862 5.001384 6.868818 2.796700 7.764119 7.601926 5.393019 2.430015 2.427511 9.142947 9.005422 9.672783 1.408632 1.408180 0.000000 4.967326 9.075105 4.531191 2.504231 2.172767 5.388342 1.094468 3.438872 2.658254 5.475405 6.463957 2.178394 3.926908 3.423998 6.608990 7.459683 7.498450 0.000000 4.949057 9.056281 2.604959 4.061851 2.190727 4.438997 3.452120 1.094739 2.816333 5.329252 5.238359 3.931800 2.161791 3.415453 6.701358 6.631063 7.233944 4.350022 0.000000 8.863408 4.963746 2.994163 2.708744 4.404439 2.182020 5.169406 5.275740 3.070254 1.092715 3.446994 6.498765 6.583573 7.086660 2.171707 3.931614 3.421187 4.940063 5.170153 0.000000 9.568727 4.967161 2.907792 4.599426 5.371212 2.180583 6.565170 5.609665 4.261877 3.446326 1.094364 7.728612 6.931661 7.864282 3.928303 2.175350 3.421716 6.724977 4.996463 4.351383 0.000000 2.919482 11.538189 6.298872 4.922870 3.455361 7.555755 2.181359 3.930509 4.670035 7.804583 8.593888 1.093450 3.453580 2.179153 9.030351 9.730418 9.901304 2.525355 5.025127 7.226754 8.662073 0.000000 2.914769 11.498151 5.069040 5.851257 3.451559 6.886768 3.925789 2.181333 4.742018 7.678098 7.691012 3.452838 1.093286 2.177725 9.073124 9.086696 9.677611 5.020159 2.497455 7.361741 7.378800 4.349407 0.000000 11.276188 2.922131 5.023805 4.652493 6.737457 3.439435 7.407690 7.660486 5.296624 2.181069 3.927335 8.789250 9.004468 9.483552 1.093372 3.451205 2.178688 6.983908 7.485874 2.507683 5.021617 9.429640 9.782110 0.000000 11.851056 2.924697 4.977612 5.970625 7.417979 3.443267 8.456399 7.903119 6.077930 3.932348 2.183210 9.748904 9.271470 10.090316 3.452332 1.093471 2.179849 8.359740 7.372618 5.025055 2.513332 10.586534 9.802301 4.350757 0.000000 C13H8Cl2OS 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 0 275.10949999999985 AuxInfo=1/0/N:7,8,12,13,15,16,10,11,5,14,17,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5;s5;s3s4s5;s6;s6;s7;s8;s1s12s13;s10;s11;s2s15s16;s7;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7119798 0.0989408 0.0953283 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= 8515 NPrTT= 41994 LenC2= 6855 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1892.25926675052 -1891.92905147130 0.330215279222 -1892.41525265288 -0.486201181576 -1892.48742607590 -0.072173423019 -1892.57431794547 -0.086891869575 -1892.57974689063 -0.005428945155 -1892.58141886433 -0.001671973703 -1892.58151664685 -0.000097782518 -1892.58152698306 -0.000010336213 -1892.58165549679 -0.000128513725 -1892.58165073760 0.000004759190 -1892.58165608768 -0.000005350089 -1892.58165603399 0.000000053696 -1892.58165619998 -0.000000165991 -1892.58165620736 -0.000000007378 -1892.58165620773 -0.000000000372 -1892.58165620779 -0.000000000057 -1892.58165620779 -0.000000000003 -1892.58165621 18 1.886044878352e+03 -7.100488267479e+03 2.005899565922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137724. 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= 22155 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= 1.27D-14 1.28D-09 XBig12= 7.44D+02 1.33D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 1.89D+02 2.25D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 9.09D-01 1.58D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 1.44D-03 5.37D-03. 71 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 5.55D-07 6.68D-05. 17 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 5.95D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 8.04D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.747 -4.257 149.151 -5.117 -4.581 85.198 571.540 -21.758 359.603 -15.903 -3.889 149.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1319.700S 2017-12-18T00:50:25.000+01:00 -100.72303 -100.70865 -88.11317 -18.78719 -10.02811 -9.99441 -9.97780 -9.95741 -9.95440 -9.94716 -9.94502 -9.94413 -9.94317 -9.93372 -9.93227 -9.93158 -9.93106 -9.20203 -9.18766 -7.71469 -7.02780 -7.01421 -7.01354 -7.01344 -6.99972 -6.99931 -5.73746 -5.73215 -5.72526 -0.98693 -0.83467 -0.82116 -0.78906 -0.77876 -0.73000 -0.71519 -0.70544 -0.70269 -0.65412 -0.59345 -0.58771 -0.57638 -0.54869 -0.52726 -0.48098 -0.46106 -0.45194 -0.43899 -0.43226 -0.42335 -0.41409 -0.41205 -0.40182 -0.39524 -0.39211 -0.37107 -0.36455 -0.35941 -0.35599 -0.34097 -0.33514 -0.31836 -0.30815 -0.29971 -0.28710 -0.27432 -0.26464 -0.25253 -0.25095 -0.24571 -0.23551 -0.21846 -0.11562 -0.07275 -0.06303 -0.05958 -0.03235 -0.02678 -0.02100 -0.00369 0.00809 0.07616 0.07988 0.08783 0.10295 0.12442 0.12989 0.13450 0.13598 0.14343 0.15227 0.15874 0.18205 0.18983 0.19022 0.19905 0.21607 0.23801 0.24431 0.25678 0.26869 0.28086 0.28367 0.28763 0.29915 0.30503 0.31189 0.32035 0.32521 0.33123 0.33330 0.33939 0.34520 0.35692 0.35889 0.36645 0.36996 0.37632 0.38365 0.38487 0.39114 0.39192 0.39482 0.39953 0.40342 0.40672 0.41612 0.42588 0.43880 0.47053 0.47642 0.48100 0.49219 0.50828 0.51618 0.53742 0.57181 0.57558 0.58966 0.59753 0.59933 0.60847 0.61939 0.62216 0.66160 0.66973 0.67735 0.68358 0.69691 0.70757 0.72764 0.74611 0.75677 0.76361 0.77999 0.80191 0.82945 0.84352 0.87222 0.88969 0.92009 0.93697 0.93878 0.94590 0.97880 0.99113 0.99649 1.02377 1.02624 1.07769 1.09293 1.12031 1.16074 1.17744 1.20387 1.23605 1.30815 1.31334 1.42445 1.43549 1.65115 5.11771 5.15616 5.29426 5.85520 5.86934 5.88774 5.88968 5.90033 5.90434 7.46614 8.78792 8.79702 22.22875 22.27060 22.45566 22.48746 22.53612 22.54621 22.55023 22.60639 22.63608 22.65698 22.66649 22.74213 22.75275 41.51467 191.73017 217.68848 217.69719 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 Cl S O C C C C C C C C C C C C C H H H H H H H H -0.031548 -0.051348 0.137496 -0.153299 0.421445 -0.139418 -0.339865 -0.287632 -0.247482 -0.158697 -0.240649 -0.208369 -0.208842 -0.098869 -0.209225 -0.196422 -0.094815 0.280866 0.256062 0.265372 0.257600 0.264561 0.263046 0.259931 0.260101 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 Cl S O C C C C C C C C C C C C C -0.031548 -0.051348 0.137496 -0.153299 0.421445 -0.139418 -0.058999 -0.031570 -0.247482 0.106675 0.016952 0.056192 0.054205 -0.098869 0.050706 0.063679 -0.094815 0.00000 -7.00066535e-01 4.39037861e-01 1.08618434e-01 3.54746753e+02 -4.25743945e+00 1.49151196e+02 -5.11738363e+00 -4.58141403e+00 8.51981514e+01 -2.0570 -0.0021 -0.0019 -0.0018 3.4659 7.5257 17.9309 24.8716 34.6178 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 17.8162 24.8477 34.5847 50.2265 90.0805 103.9316 128.3673 192.7681 223.2775 255.1349 287.6525 305.2441 321.1666 330.2908 382.1386 403.3203 407.3863 448.1873 464.9978 486.6376 516.2619 558.9902 618.9858 619.7591 622.2671 695.9036 702.3271 716.4304 721.5725 818.0934 821.4808 829.7146 848.1993 862.6632 945.3415 959.7163 962.9233 986.2895 990.9961 1000.2696 1068.9747 1072.6804 1074.6816 1104.7698 1116.6249 1182.5915 1186.0752 1205.8074 1287.2316 1298.1690 1362.2309 1371.5955 1381.5688 1400.7033 1457.8088 1472.7463 1571.0263 1576.2662 1580.7067 1594.4391 1620.6175 3152.1285 3153.4286 3159.1854 3165.0177 3176.4435 3177.2339 3180.3689 3185.0025 10.7046 5.1763 8.4140 6.9434 10.7169 10.6870 10.4713 10.9370 11.8410 7.4336 6.9849 8.8582 5.8069 10.9872 9.2568 2.8835 2.8940 8.7217 3.6586 3.7027 8.9049 8.1785 6.1301 5.7738 7.2465 4.0390 7.7467 7.2924 3.8038 1.3641 1.3225 1.3130 1.4718 7.4922 1.3315 1.3739 1.3650 1.3597 5.7153 3.9539 7.2452 2.1838 2.4562 1.3650 1.3469 1.1646 1.2448 2.8043 1.2358 1.2559 4.6731 5.0580 4.1070 4.1284 2.1705 2.3036 7.9322 6.3592 7.8625 6.1371 11.7536 1.0895 1.0894 1.0890 1.0891 1.0969 1.0961 1.0975 1.0978 0.0020 0.0019 0.0059 0.0103 0.0512 0.0680 0.1017 0.2395 0.3478 0.2851 0.3405 0.4863 0.3529 0.7062 0.7964 0.2764 0.2830 1.0322 0.4661 0.5166 1.3984 1.5057 1.3838 1.3066 1.6532 1.1524 2.2514 2.2053 1.1669 0.5379 0.5258 0.5325 0.6239 3.2850 0.7011 0.7456 0.7457 0.7793 3.3070 2.3308 4.8780 1.4805 1.6714 0.9816 0.9895 0.9596 1.0317 2.4023 1.2064 1.2470 5.1093 5.6063 4.6187 4.7723 2.7178 2.9438 11.5348 9.3091 11.5747 9.1923 18.1879 6.3778 6.3826 6.4038 6.4282 6.5207 6.5194 6.5405 6.5611 0.0234 0.0316 0.0512 0.3448 1.4381 0.5321 2.1055 1.7731 8.1850 0.5447 0.0943 0.8707 4.5364 16.4676 15.1087 0.0128 0.0659 2.0340 11.8964 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