Gaussian 09 GINC-KIMIK2035 CBGUSER 000260928 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.00169999999991 0 1 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5853.inp" -scrdir="/scratch/" chk=000260928.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 000260928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 12 10 11 6 12 6 7 10 7 8 11 9 13 9 14 15 16 17 18 19 20 21 22 1.797 1.7974 1.3778 1.4489 1.4182 1.3962 1.4913 1.4048 1.4022 1.4933 1.4 1.0928 1.396 1.0921 1.0856 1.108 1.1118 1.1086 1.1076 1.0936 1.094 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 3 3 4 4 4 5 5 5 9 6 6 8 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 20 20 21 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 10 10 8 11 11 4 9 9 5 13 13 9 14 14 8 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 117.9493 118.2415 120.2802 121.4782 119.8072 120.1245 120.0682 113.3037 125.125 121.5641 120.8282 119.219 119.9504 120.6361 119.82 119.5415 118.9182 121.3425 119.7382 109.8327 107.2211 107.2274 111.7599 112.1514 108.4255 109.5113 107.0203 107.0519 111.7679 112.9763 108.236 110.245 110.3893 101.6495 112.0886 111.0522 110.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 14 14 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 4 9 20 21 22 3 9 3 9 5 13 5 13 1 16 17 1 16 17 4 13 4 13 9 14 9 14 2 18 19 2 18 19 8 15 8 15 6 15 6 15 175.5697 -5.3991 64.3994 -59.9804 -177.7633 179.2205 0.1504 -0.7089 -179.7789 -0.6124 178.8217 179.316 -1.2498 -131.9576 109.1715 -12.8299 48.1154 -70.7555 167.2431 0.8503 -178.5797 -179.0115 1.5585 -0.6164 178.822 179.2455 -1.3161 -126.6908 114.8924 -7.472 53.4478 -64.969 172.6666 -178.8817 1.4958 0.074 -179.5484 0.1596 179.7882 -179.2804 0.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4586 LenP2D= 15224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.37D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00228 0.01047 0.01540 0.01587 0.01971 0.01976 0.02014 0.02065 0.02097 0.02108 0.02116 0.02144 0.04730 0.06890 0.07255 0.07379 0.09961 0.10631 0.12407 0.15172 0.15957 0.16000 0.16019 0.16022 0.16022 0.16075 0.16147 0.16464 0.17780 0.22297 0.22351 0.22656 0.23356 0.24183 0.24775 0.25134 0.25761 0.26758 0.31543 0.32688 0.32741 0.32873 0.32891 0.33886 0.34189 0.34379 0.34441 0.34556 0.34741 0.35063 0.36108 0.39235 0.41056 0.42150 0.44730 0.45414 0.46722 0.47571 0.49116 RFO step: Lambda=-4.02795917D-08. 1 2 0.00033488 0.00000009 0.00000010 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.63950 3.65154 2.63817 2.77217 2.70191 2.66636 2.82498 2.67952 2.67857 2.82424 2.67743 2.07331 2.66200 2.07180 2.06651 2.07614 2.07314 2.07700 2.07686 2.09179 2.09050 2.07733 2.06305 2.06564 2.10267 2.11487 2.06422 2.11025 2.10871 2.01501 2.16527 2.10288 2.13046 2.06893 2.08374 2.11503 2.08471 2.08344 2.08812 2.10924 2.08583 1.94199 1.80797 1.80554 1.96922 1.97233 1.95287 1.95059 1.80005 1.80319 1.97925 1.97936 1.93532 1.94115 1.93735 1.83199 1.91855 1.91717 1.91593 3.10612 -0.04346 1.09249 -1.04951 -3.11838 3.13646 0.00255 -0.00751 -3.14142 -0.00594 3.12385 3.13805 -0.01535 -1.54481 2.71488 0.47761 1.59433 -0.42916 -2.66643 0.00732 -3.12237 -3.13793 0.01557 -0.00534 3.13053 3.13989 -0.00742 -1.59704 2.66045 0.43275 1.54081 -0.48489 -2.71259 -3.13396 0.00731 -0.00073 3.14054 0.00218 -3.13910 -3.13370 0.00821 -0.00004 0.00005 -0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 -0.00002 0.00001 0.00000 -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 -0.00010 0.00004 -0.00011 0.00005 0.00005 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00013 -0.00001 0.00004 -0.00003 -0.00001 0.00009 -0.00008 0.00000 0.00003 -0.00002 0.00003 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00008 0.00009 0.00002 -0.00007 0.00005 -0.00016 0.00008 0.00011 -0.00007 -0.00007 0.00009 -0.00013 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00009 0.00011 0.00009 0.00009 0.00007 0.00000 0.00004 -0.00003 -0.00003 0.00010 0.00000 0.00013 -0.00055 -0.00067 -0.00043 -0.00058 -0.00070 -0.00046 0.00003 -0.00010 0.00003 -0.00010 -0.00001 -0.00009 -0.00002 -0.00009 -0.00043 -0.00057 -0.00040 -0.00043 -0.00057 -0.00040 -0.00006 -0.00011 0.00001 -0.00003 -0.00001 0.00004 0.00007 0.00012 -0.00005 0.00026 -0.00013 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00009 0.00003 0.00003 -0.00001 -0.00004 -0.00008 0.00002 -0.00017 -0.00009 0.00010 0.00007 0.00004 -0.00003 0.00000 -0.00009 0.00003 0.00006 0.00003 0.00019 -0.00010 -0.00014 -0.00016 -0.00014 -0.00024 0.00004 -0.00012 0.00016 0.00014 -0.00019 0.00002 -0.00031 0.00007 -0.00002 0.00014 0.00020 0.00011 0.00027 -0.00017 0.00016 -0.00002 0.00032 0.00002 0.00019 -0.00013 0.00004 -0.00012 0.00002 -0.00018 0.00003 0.00018 -0.00002 0.00012 0.00009 -0.00018 -0.00021 0.00015 0.00018 -0.00002 0.00001 -0.00016 0.00030 -0.00025 0.00006 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00014 0.00002 -0.00002 0.00000 -0.00003 0.00013 -0.00010 0.00000 0.00008 -0.00008 0.00004 0.00003 -0.00007 -0.00003 0.00003 0.00000 0.00007 -0.00006 -0.00001 0.00017 0.00012 0.00006 -0.00008 0.00001 -0.00024 0.00010 -0.00007 -0.00016 0.00003 0.00016 -0.00009 -0.00006 -0.00002 -0.00005 0.00007 0.00004 0.00001 0.00021 -0.00001 -0.00003 -0.00007 -0.00004 -0.00017 0.00004 -0.00008 0.00013 0.00012 -0.00009 0.00002 -0.00018 -0.00048 -0.00069 -0.00029 -0.00038 -0.00060 -0.00020 -0.00014 0.00006 0.00001 0.00022 0.00001 0.00010 -0.00014 -0.00006 -0.00055 -0.00055 -0.00058 -0.00039 -0.00039 -0.00043 0.00006 -0.00001 -0.00017 -0.00024 0.00014 0.00022 0.00006 0.00013 3.63935 3.65184 2.63793 2.77222 2.70194 2.66636 2.82498 2.67951 2.67861 2.82419 2.67747 2.07330 2.66200 2.07179 2.06652 2.07618 2.07315 2.07700 2.07687 2.09177 2.09048 2.07732 2.06320 2.06566 2.10265 2.11488 2.06419 2.11038 2.10860 2.01501 2.16535 2.10280 2.13050 2.06896 2.08367 2.11500 2.08474 2.08344 2.08820 2.10917 2.08581 1.94216 1.80809 1.80559 1.96914 1.97234 1.95263 1.95069 1.79998 1.80304 1.97928 1.97952 1.93522 1.94110 1.93733 1.83195 1.91862 1.91721 1.91594 3.10632 -0.04348 1.09246 -1.04958 -3.11842 3.13629 0.00258 -0.00759 -3.14129 -0.00582 3.12376 3.13807 -0.01553 -1.54529 2.71419 0.47731 1.59395 -0.42976 -2.66663 0.00718 -3.12231 -3.13791 0.01579 -0.00534 3.13062 3.13975 -0.00748 -1.59759 2.65990 0.43216 1.54042 -0.48528 -2.71301 -3.13389 0.00730 -0.00090 3.14030 0.00232 -3.13888 -3.13364 0.00834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.001318 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.113142e-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 1 2 3 3 4 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 12 10 11 6 12 6 7 10 7 8 11 9 13 9 14 15 16 17 18 19 20 21 22 1.9259 1.9323 1.3961 1.467 1.4298 1.411 1.4949 1.4179 1.4174 1.4945 1.4168 1.0971 1.4087 1.0964 1.0935 1.0986 1.0971 1.0991 1.099 1.1069 1.1062 1.0993 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 3 3 4 4 4 5 5 5 9 6 6 8 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 20 20 21 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 10 10 8 11 11 4 9 9 5 13 13 9 14 14 8 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 118.2043 118.3524 120.4741 121.1733 118.2711 120.9085 120.8201 115.4513 124.0608 120.4863 122.0663 118.5409 119.3894 121.1821 119.4449 119.3722 119.6407 120.8503 119.509 111.2677 103.5888 103.4497 112.8281 113.0063 111.8912 111.7608 103.135 103.3155 113.4026 113.4093 110.8855 111.2199 111.0018 104.9656 109.9247 109.8459 109.7745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 14 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 6 6 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 4 9 20 21 22 3 9 3 9 5 13 5 13 1 16 17 1 16 17 4 13 4 13 9 14 9 14 2 18 19 2 18 19 8 15 8 15 6 15 6 177.9673 -2.4903 62.5951 -60.1324 -178.6699 179.706 0.1458 -0.4302 -179.9903 -0.3404 178.9832 179.7968 -0.8796 -88.5113 155.5511 27.3648 91.3487 -24.589 -152.7752 0.4192 -178.8988 -179.7899 0.8921 -0.3062 179.366 179.9027 -0.4251 -91.5035 152.4324 24.7946 88.282 -27.782 -155.4199 -179.5625 0.4189 -0.0419 179.9395 0.1247 -179.857 -179.5477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.00169999999991 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.333449 0.000000 4.196379 6.512275 0.000000 2.696594 4.953247 2.335783 0.000000 4.422064 2.693230 4.160480 2.435768 0.000000 3.880241 5.172487 1.377823 1.418238 2.787553 0.000000 3.097878 3.826072 3.621063 1.396202 1.404763 2.415522 0.000000 5.213993 3.116514 3.706804 2.817406 1.402232 2.408039 2.428564 0.000000 5.005830 4.417688 2.465342 2.459651 2.431043 1.399959 2.811965 1.395967 0.000000 1.796986 6.241229 2.715417 1.491318 3.810633 2.523562 2.519510 4.308566 3.818553 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22406 0.97373 1.01206 1.08109 0.92251 1.80135 1.79154 1.79570 0.22773 0.22830 0.22800 0.90230 0.78007 0.83293 0.94638 0.72703 0.80473 0.74382 1.22406 0.97374 1.01212 1.08084 0.92265 1.80017 1.79984 1.78857 0.22778 0.22784 0.22850 0.88776 0.88347 0.74318 0.92006 0.90765 0.64995 1.13227 0.85941 0.94135 0.89029 1.03029 1.12504 1.29980 0.22394 0.30559 0.46799 1.17430 0.81395 0.75285 0.34716 0.92341 0.88820 0.81104 -0.14719 -0.12970 0.21562 1.17432 0.81404 0.75464 0.32914 0.89086 0.92105 0.80565 -0.19192 -0.24217 0.22513 1.17441 0.81384 0.77488 0.33299 0.76762 0.96335 0.82114 -0.00536 -0.00179 0.19326 1.17436 0.81392 0.75080 0.56466 0.92343 0.93972 0.76540 0.11457 0.22030 0.23563 1.17436 0.81399 0.75141 0.55431 0.92884 0.93202 0.76357 0.08017 0.09162 0.22153 1.17427 0.81409 0.74722 0.50852 0.92546 0.92478 0.81034 0.02566 0.14371 0.27954 1.17429 0.81410 0.71964 0.87404 0.95614 0.80981 0.89061 0.23291 0.11292 0.19815 1.17431 0.81408 0.72135 0.87906 0.89844 0.94466 0.80901 0.13734 0.29468 0.12844 1.17433 0.81427 0.75172 0.68246 0.91053 0.77546 0.96473 0.19208 0.09255 0.17845 0.51521 0.22483 0.51526 0.23372 0.51864 0.23285 0.50635 0.22310 0.50170 0.19238 0.50705 0.22337 0.50932 0.22077 0.51692 0.25812 0.51600 0.25478 0.51388 0.24104 2.1651 2.7335 2.2704 4.1611 -81.4585 -83.3014 -86.4099 9.5250 -5.3455 -3.0651 2.2648 0.4218 -2.6866 9.5250 -5.3455 -3.0651 108.5573 90.2140 -10.9998 20.8868 23.2024 18.7039 22.2358 12.6126 2.4506 -5.7374 -2663.2751 -1589.4209 -265.8259 239.6803 -235.2105 202.8587 15.3853 -150.3279 14.9549 -659.0800 -489.2535 -292.8570 7.2601 -41.6300 43.2758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340540 0.000000 3.647273 6.696689 0.000000 2.834199 4.881167 2.389326 0.000000 4.868411 2.847578 4.237038 2.475024 0.000000 3.625349 5.363880 1.396060 1.429789 2.843332 0.000000 3.650978 3.668032 3.681081 1.410977 1.417943 2.439518 0.000000 5.342628 3.632907 3.748588 2.838893 1.417437 2.442519 2.433843 0.000000 4.839671 4.846141 2.484357 2.471273 2.461931 1.416833 2.818735 1.408671 0.000000 1.925942 5.993962 2.788038 1.494916 3.844874 2.539103 2.531658 4.333804 3.840057 0.000000 5.977813 1.932314 5.731251 3.840966 1.494524 4.337856 2.534017 2.532473 3.830912 5.064141 0.000000 4.927886 7.520678 1.466968 3.739606 5.147133 2.456989 4.895430 4.293825 2.885855 4.252795 6.612812 0.000000 3.689534 3.717265 4.549303 2.161913 2.177426 3.430924 1.097149 3.429790 3.915795 2.727325 2.743581 5.858603 0.000000 6.383800 3.660004 4.645230 3.935225 2.176917 3.433579 3.429542 1.096351 2.168256 5.430132 2.741887 4.945150 4.338722 0.000000 5.631123 5.617639 2.768084 3.466858 3.445756 2.189132 3.912211 2.167426 1.093550 4.725881 4.698938 2.572250 5.009269 2.485065 0.000000 2.431166 6.080523 3.821214 2.171678 4.102223 3.437792 2.700027 4.868185 4.617966 1.098648 5.093234 5.284621 2.472943 5.945953 5.578673 0.000000 2.428097 6.964166 2.432427 2.172613 4.616752 2.710004 3.418934 4.866947 4.105771 1.097057 5.927709 3.811505 3.736136 5.943821 4.820889 1.819156 0.000000 6.954510 2.430455 6.262973 4.621259 2.178644 4.879801 3.427199 2.718044 4.106374 5.933983 1.099099 6.972763 3.754357 2.514972 4.798400 6.007168 6.707794 0.000000 6.074034 2.433086 6.234287 4.104909 2.178669 4.879579 2.709706 3.434165 4.615268 5.101147 1.099027 7.262417 2.498286 3.765018 5.560570 4.892029 6.010805 1.810289 0.000000 5.772925 7.714446 2.133721 4.127716 5.211782 2.792420 5.142794 4.226047 2.877021 4.801118 6.620017 1.106927 6.150211 4.742056 2.359789 5.741328 4.352764 6.825648 7.285048 0.000000 5.138425 7.254745 2.130493 4.092608 5.185619 2.771548 5.106118 4.213309 2.872755 4.760914 6.593436 1.106243 6.103680 4.735366 2.383191 5.828797 4.506394 6.928966 7.356783 1.812089 0.000000 5.131463 8.497475 2.047747 4.435777 6.122831 3.326425 5.712784 5.357811 3.955620 4.621749 7.606702 1.099274 6.596231 6.040552 3.666469 5.647286 3.972379 8.016184 8.197366 1.805516 1.804165 0.000000 0.8959073 0.3929696 0.3014348 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4571 LenP2D= 15110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.06D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.39188055871 -1343.44199217949 -0.050111620786 -1343.53109882522 -0.089106645724 -1343.53098496429 0.000113860933 -1343.55023463030 -0.019249666017 -1343.55069685704 -0.000462226732 -1343.55071077041 -0.000013913371 -1343.55072133203 -0.000010561625 -1343.55076307392 -0.000041741886 -1343.55076308425 -0.000000010335 -1343.55076315280 -0.000000068549 -1343.55076339725 -0.000000244447 -1343.55076340688 -0.000000009634 -1343.55076340699 -0.000000000105 -1343.55076340705 -0.000000000064 -1343.55076340704 0.000000000014 -1343.55076341 16 1.339505017809e+03 -4.868397675236e+03 1.337867920123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.51820153e-01 1.07543955e+00 8.93258593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006790359 -0.033391616 -0.020150314 -0.022684470 0.013873470 -0.031136837 0.010046840 -0.002184644 0.000779847 -0.000531549 0.007870223 0.001885931 -0.003104970 -0.005607149 0.004313674 -0.001371400 -0.013779572 0.003663689 -0.005312758 -0.000686162 0.001843950 -0.002458865 0.006829066 0.000939529 0.000642665 0.005750286 -0.001754727 0.022568883 0.016267719 0.018839811 0.002156830 -0.014323015 0.028437657 0.009458215 -0.009475214 0.002204630 -0.000755276 -0.001798336 -0.000415710 -0.001475021 0.001274293 -0.000598999 0.002516268 0.004970118 -0.000811886 -0.000239734 0.000089277 -0.003306367 -0.009106767 0.000114095 0.002684153 0.000153592 -0.001049106 -0.003606867 0.003385069 0.003602922 0.000705123 -0.000042020 0.008324444 0.003290095 -0.000509919 0.005795870 -0.006264919 0.003454746 0.007533031 -0.001541464 0.033391616 0.009953492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1343.56673824939 -1343.56675114635 -0.000012896964 -1343.56675093499 0.000000211363 -1343.56675128581 -0.000000350823 -1343.56675129170 -0.000000005893 -1343.56675129696 -0.000000005253 -1343.56675129702 -0.000000000063 -1343.56675129708 -0.000000000060 -1343.56675129708 -0.000000000004 -1343.56675130 9 1.338846940663e+03 -4.835453899292e+03 1.321817656054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.675231 -100.672749 -18.812109 -9.985979 -9.965585 -9.959776 -9.955111 -9.933321 -9.929970 -9.927867 -9.925456 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0.933859 0.943840 0.978922 0.997675 1.018463 1.031204 1.041522 1.059654 1.088146 1.091688 1.101142 1.126747 1.149864 1.211120 1.244842 1.295578 1.332492 1.432570 1.771669 5.913602 5.915199 5.920200 5.923625 5.934020 5.939718 8.646282 8.685465 22.266907 22.496840 22.502782 22.552270 22.595929 22.602333 22.654410 22.695218 22.774149 41.541615 217.516264 217.558602 137.017178 137.017169 29.116246 15.956038 15.958215 15.957447 15.957326 15.954325 15.955253 15.954822 15.954025 15.954273 21.398565 21.398613 20.480098 20.479942 20.497621 20.497688 20.497634 20.497935 2.539744 1.571997 2.057881 2.303801 2.214807 1.950995 1.845745 1.923834 1.879492 1.450069 1.633682 1.461717 1.237431 1.400681 1.188713 1.208603 1.211033 1.322467 1.228515 1.425850 1.385951 1.608470 1.666565 1.537862 1.548405 2.062989 1.650882 1.726992 2.316087 2.303152 2.297181 1.921238 1.840227 1.872471 1.910043 2.028278 2.005926 1.958598 1.237622 1.313478 1.530552 1.175596 1.258763 1.381058 1.400374 1.303431 1.299653 1.296198 1.208055 1.846481 1.597615 1.503447 1.115196 1.125257 1.248795 1.259852 1.219686 1.188378 1.701284 1.650311 1.574290 1.468104 1.591843 1.537518 1.892298 1.740043 2.323271 2.162017 1.653115 1.873320 1.837595 1.779762 2.207465 2.287554 2.058576 1.943667 1.691936 1.823935 2.226762 2.651025 2.785341 2.756744 3.150919 2.741402 2.339003 2.586866 2.822639 3.142546 2.871401 3.062284 2.804593 2.927784 2.856064 2.643620 2.927287 2.893219 2.899893 3.000743 2.877534 3.299440 3.092419 3.345990 2.537022 2.815264 3.017731 2.768967 2.726042 2.874769 2.778165 2.852411 2.613604 2.720688 2.702024 3.081282 2.985725 5.399305 16.521117 16.521252 16.520689 16.520164 16.567224 16.572465 34.746762 34.760774 57.410141 57.396001 57.407477 57.405845 57.397218 57.396958 57.389096 57.396099 57.383340 105.841803 561.677103 561.721947 1.338846940663D+03 PT1385.500S 2018-02-16T19:58:22.000+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 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.023336 -0.021992 -0.275968 0.350375 0.519261 0.165671 -0.502780 -0.311824 -0.353574 -0.782600 -0.801375 -0.536569 0.259957 0.251023 0.248516 0.270547 0.305921 0.269582 0.269907 0.224967 0.229215 0.245077 0.00000 -9.95978 -9.95511 -9.93332 -9.92997 -9.92787 -9.92546 -9.92481 -9.15369 -9.15119 -6.97944 -6.97708 -6.96589 -6.96583 -6.96339 -6.96317 -0.98918 -0.80520 -0.76506 -0.74752 -0.70630 -0.69935 -0.66143 -0.61927 -0.60599 -0.56218 -0.52853 -0.49353 -0.46526 -0.43906 -0.42944 -0.41589 -0.40340 -0.39851 -0.38815 -0.37882 -0.36990 -0.36491 -0.34507 -0.33524 -0.32948 -0.29719 -0.29050 -0.24954 -0.24548 -0.24286 -0.23941 -0.23650 -0.20930 -0.07783 -0.06715 -0.02008 0.01025 0.02734 0.07564 0.08291 0.08686 0.10209 0.11269 0.12714 0.13612 0.14502 0.15600 0.15611 0.16268 0.17148 0.18020 0.18780 0.21340 0.21617 0.23524 0.25082 0.25936 0.26182 0.27648 0.28321 0.28961 0.29659 0.31859 0.32158 0.33893 0.35694 0.36355 0.36831 0.37942 0.38445 0.38705 0.40547 0.41069 0.43515 0.44505 0.45978 0.47552 0.50157 0.52120 0.54238 0.59626 0.61553 0.62059 0.63464 0.64257 0.68591 0.69708 0.71698 0.71750 0.73201 0.73662 0.75975 0.79738 0.79781 0.83441 0.84708 0.89037 0.93386 0.94384 0.97892 0.99768 1.01846 1.03120 1.04152 1.05965 1.08815 1.09169 1.10114 1.12675 1.14986 1.21112 1.24484 1.29558 1.33249 1.43257 1.77167 5.91360 5.91520 5.92020 5.92362 5.93402 5.93972 8.64628 8.68547 22.26691 22.49684 22.50278 22.55227 22.59593 22.60233 22.65441 22.69522 22.77415 41.54161 217.51626 217.55860 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67523 -100.67275 -18.81211 -9.98598 -9.96559 -9.95978 -9.95511 -9.93332 -9.92997 -9.92787 -9.92546 -9.92481 -9.15369 -9.15119 -6.97944 -6.97708 -6.96589 -6.96583 -6.96339 -6.96317 -0.98918 -0.80520 -0.76506 -0.74752 -0.70630 -0.69935 -0.66143 -0.61927 -0.60599 -0.56218 -0.52853 -0.49353 -0.46526 -0.43906 -0.42944 -0.41589 -0.40340 -0.39851 -0.38815 -0.37882 -0.36990 -0.36491 -0.34507 -0.33524 -0.32948 -0.29719 -0.29050 -0.24954 -0.24548 -0.24286 -0.23941 -0.23650 -0.20930 -0.07783 -0.06715 -0.02008 0.01025 0.02734 0.07564 0.08291 0.08686 0.10209 0.11269 0.12714 0.13612 0.14502 0.15600 0.15611 0.16268 0.17148 0.18020 0.18780 0.21340 0.21617 0.23524 0.25082 0.25936 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22403 0.97411 1.01236 1.08041 0.93325 1.80202 1.79861 1.78649 0.22811 0.22843 0.22927 0.90605 0.86190 0.70880 0.98024 0.92434 0.66797 0.74384 1.22403 0.97407 1.01256 1.07949 0.93381 1.79937 1.80221 1.78553 0.22847 0.22806 0.22937 0.87029 0.90887 0.69634 0.94835 0.97948 0.64927 1.13232 0.85937 0.94425 0.90113 1.02064 1.11997 1.29260 0.22585 0.30033 0.46684 1.17433 0.81399 0.75337 0.36578 0.91680 0.88124 0.81105 -0.15177 -0.21672 0.22734 1.17435 0.81408 0.75495 0.34568 0.88983 0.91139 0.80346 -0.21665 -0.24035 0.20945 1.17447 0.81387 0.77596 0.35659 0.76186 0.95831 0.80409 -0.00430 -0.04234 0.18994 1.17440 0.81394 0.75416 0.57874 0.91917 0.93354 0.75344 0.11488 0.20855 0.23814 1.17441 0.81401 0.75433 0.57185 0.92384 0.92914 0.74886 0.10921 0.11453 0.22474 1.17431 0.81411 0.74750 0.52040 0.91746 0.91998 0.80462 0.03418 0.13073 0.27867 1.17442 0.81407 0.72543 0.88580 0.96784 0.89256 0.73917 0.24574 0.17572 0.13487 1.17444 0.81406 0.72655 0.88662 0.89193 0.97608 0.72535 0.14014 0.30334 0.14008 1.17435 0.81430 0.74909 0.68998 0.91332 0.76258 0.95864 0.19819 0.09376 0.17954 0.51434 0.23723 0.51473 0.24619 0.51490 0.23975 0.51103 0.22674 0.50716 0.20314 0.51089 0.22378 0.51087 0.22269 0.51149 0.26638 0.51094 0.25849 0.51231 0.23619 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 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.090219 -0.093392 -0.263303 0.424578 0.553830 0.211543 -0.488961 -0.364915 -0.341961 -0.755613 -0.778588 -0.533760 0.248430 0.239082 0.245357 0.262228 0.289698 0.265322 0.266441 0.222127 0.230577 0.251499 0.00000 6.69737061e-01 1.50806861e+00 1.37953285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7023 3.8331 3.5064 5.4668 -86.0603 -79.7416 -87.6392 8.4660 -5.6765 -6.4033 -1.5799 4.7388 -3.1588 8.4660 -5.6765 -6.4033 89.0936 97.2339 9.3846 7.6064 57.1681 36.9361 14.6933 17.6297 18.1016 -6.3050 -2971.1294 -1317.2404 -360.8533 157.4660 -203.8166 149.4443 -110.5433 -102.6164 -74.7076 -671.0260 -550.6034 -272.7163 -41.4115 -25.1246 32.3436 0 -1343.5667513 3.613E-9 2.878E-5 -1.1746448,3.5231551,-2.3485104,6.2942803,-4.220359,-4.7606945 C01 [X(C9H10Cl2O1)] 0.6697371 1.5080686 1.3795328 @ -0.000004647 0.000013911 0.000034538 -0.000030096 -0.000007364 -0.000042743 -0.000102313 -0.000014039 0.000006356 -0.000029026 -0.000001857 0.000009241 -0.000020466 -0.000037756 0.000003972 0.000127853 -0.000003184 -0.000010366 0.000015975 0.000014599 0.000017284 -0.000004633 0.000025462 -0.000006527 -0.000033984 -0.000007344 0.000003730 0.000015730 -0.000009074 -0.000092704 0.000059442 0.000025745 0.000045357 0.000025276 0.000025424 -0.000002723 -0.000004106 0.000002451 -0.000009895 0.000003746 -0.000001165 0.000001035 0.000002562 0.000001682 0.000006854 0.000001790 0.000001315 0.000020960 -0.000000161 -0.000009396 0.000014849 -0.000006019 -0.000003173 0.000002224 -0.000014080 -0.000000452 -0.000004749 -0.000001321 -0.000007542 0.000001784 0.000001765 -0.000003934 0.000001738 -0.000003286 -0.000004307 -0.000000216 195.00169999999991 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000260928 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16994.inp" -scrdir="/scratch/" chk=000260928-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 000260928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000058 0.027825 0.005688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.2224785744 156 352 156 53 53 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 22 22 22 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 0 195.00169999999991 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340541 0.000000 3.647274 6.696690 0.000000 2.834200 4.881167 2.389327 0.000000 4.868412 2.847578 4.237038 2.475024 0.000000 3.625349 5.363880 1.396061 1.429789 2.843332 0.000000 3.650978 3.668033 3.681081 1.410976 1.417943 2.439518 0.000000 5.342629 3.632908 3.748588 2.838893 1.417437 2.442520 2.433844 0.000000 4.839672 4.846142 2.484357 2.471274 2.461931 1.416833 2.818736 1.408671 0.000000 1.925943 5.993962 2.788039 1.494916 3.844874 2.539104 2.531657 4.333805 3.840057 0.000000 5.977814 1.932314 5.731252 3.840966 1.494524 4.337856 2.534018 2.532473 3.830913 5.064141 0.000000 4.927886 7.520678 1.466967 3.739606 5.147133 2.456989 4.895429 4.293825 2.885855 4.252794 6.612813 0.000000 3.689535 3.717265 4.549303 2.161913 2.177427 3.430924 1.097149 3.429791 3.915795 2.727325 2.743581 5.858603 0.000000 6.383801 3.660004 4.645231 3.935225 2.176917 3.433580 3.429543 1.096350 2.168256 5.430133 2.741888 4.945150 4.338722 0.000000 5.631123 5.617639 2.768084 3.466858 3.445755 2.189132 3.912211 2.167426 1.093549 4.725881 4.698938 2.572250 5.009269 2.485065 0.000000 2.431166 6.080523 3.821214 2.171678 4.102223 3.437792 2.700027 4.868186 4.617966 1.098648 5.093234 5.284620 2.472943 5.945953 5.578673 0.000000 2.428097 6.964166 2.432427 2.172613 4.616752 2.710003 3.418933 4.866947 4.105771 1.097057 5.927709 3.811504 3.736137 5.943821 4.820889 1.819156 0.000000 6.954511 2.430455 6.262973 4.621259 2.178644 4.879802 3.427200 2.718044 4.106374 5.933984 1.099100 6.972763 3.754357 2.514972 4.798400 6.007168 6.707794 0.000000 6.074035 2.433086 6.234287 4.104909 2.178669 4.879579 2.709707 3.434165 4.615269 5.101148 1.099027 7.262417 2.498286 3.765018 5.560570 4.892029 6.010805 1.810289 0.000000 5.772925 7.714447 2.133722 4.127716 5.211783 2.792421 5.142794 4.226047 2.877021 4.801119 6.620018 1.106928 6.150211 4.742056 2.359790 5.741328 4.352764 6.825648 7.285048 0.000000 5.138426 7.254746 2.130494 4.092608 5.185619 2.771549 5.106118 4.213309 2.872754 4.760915 6.593437 1.106243 6.103680 4.735366 2.383191 5.828798 4.506394 6.928967 7.356784 1.812090 0.000000 5.131463 8.497475 2.047747 4.435778 6.122832 3.326425 5.712784 5.357812 3.955620 4.621749 7.606702 1.099274 6.596232 6.040553 3.666469 5.647287 3.972379 8.016184 8.197367 1.805517 1.804166 0.000000 C9H10Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:12,8,9,7,11,10,5,4,6,2,1,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3s4;s4s5;s5;s6s8;s1s4;s2s5;s3;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8959072 0.3929695 0.3014347 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= 5050 NPrTT= 24590 LenC2= 4571 LenP2D= 15110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.06D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 152 152 152 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.41765398135 -1343.45370533916 -0.036051357813 -1343.54194599575 -0.088240656583 -1343.54470617088 -0.002760175131 -1343.56579229968 -0.021086128804 -1343.56672151523 -0.000929215552 -1343.56674831953 -0.000026804292 -1343.56676237539 -0.000014055860 -1343.56672874136 0.000033634028 -1343.56672877182 -0.000000030459 -1343.56672886655 -0.000000094735 -1343.56672900639 -0.000000139833 -1343.56672901541 -0.000000009020 -1343.56672901560 -0.000000000192 -1343.56672901559 0.000000000008 -1343.56672901562 -0.000000000031 -1343.56672902 16 1.338846998514e+03 -4.835453829151e+03 1.321817623047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 3.69D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 1.15D+02 2.75D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 3.71D-01 5.17D-02. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 2.13D-04 1.43D-03. 46 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 4.46D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 4.27D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 1.41D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.827 3.778 125.296 2.346 2.034 83.588 301.758 2.764 231.616 2.739 5.656 148.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797S 2018-02-16T20:01:45.000+01:00 -100.67522 -100.67275 -18.81212 -9.98598 -9.96559 -9.95977 -9.95511 -9.93333 -9.92997 -9.92787 -9.92546 -9.92481 -9.15368 -9.15119 -6.97943 -6.97708 -6.96588 -6.96582 -6.96339 -6.96317 -0.98918 -0.80520 -0.76506 -0.74752 -0.70630 -0.69935 -0.66143 -0.61927 -0.60599 -0.56218 -0.52853 -0.49353 -0.46526 -0.43906 -0.42944 -0.41589 -0.40340 -0.39851 -0.38815 -0.37882 -0.36990 -0.36491 -0.34507 -0.33524 -0.32948 -0.29719 -0.29050 -0.24954 -0.24547 -0.24286 -0.23941 -0.23650 -0.20930 -0.07783 -0.06714 -0.02009 0.01025 0.02734 0.07564 0.08291 0.08686 0.10210 0.11269 0.12714 0.13612 0.14502 0.15599 0.15611 0.16268 0.17148 0.18021 0.18780 0.21341 0.21617 0.23523 0.25081 0.25937 0.26184 0.27647 0.28322 0.28961 0.29654 0.31859 0.32159 0.33892 0.35693 0.36355 0.36831 0.37941 0.38444 0.38702 0.40541 0.41067 0.43513 0.44507 0.45974 0.47550 0.50156 0.52118 0.54238 0.59624 0.61551 0.62059 0.63465 0.64254 0.68592 0.69708 0.71701 0.71750 0.73207 0.73662 0.75977 0.79736 0.79780 0.83442 0.84708 0.89038 0.93387 0.94384 0.97890 0.99767 1.01846 1.03120 1.04151 1.05963 1.08815 1.09168 1.10113 1.12673 1.14983 1.21115 1.24485 1.29554 1.33249 1.43255 1.77165 5.91363 5.91523 5.92020 5.92363 5.93401 5.93973 8.64629 8.68547 22.26691 22.49683 22.50278 22.55227 22.59593 22.60233 22.65441 22.69521 22.77415 41.54160 217.51627 217.55861 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 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.090299 -0.093356 -0.263314 0.424565 0.553815 0.211622 -0.488856 -0.364893 -0.342105 -0.755447 -0.778634 -0.533778 0.248437 0.239058 0.245376 0.262203 0.289635 0.265316 0.266434 0.222128 0.230582 0.251514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.090299 -0.093356 -0.263314 0.424565 0.553815 0.211622 -0.240418 -0.125835 -0.096730 -0.203610 -0.246885 0.170446 0.00000 -6.09384321e-01 -1.78749043e+00 1.02948497e+00 1.67826960e+02 3.77842406e+00 1.25295733e+02 2.34636518e+00 2.03355877e+00 8.35875509e+01 -4.5469 -2.2300 -0.0029 -0.0016 0.0009 10.7687 33.8878 39.7210 60.7480 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 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