Gaussian 09 GINC-KIMIK2068 CBGUSER 000232693 EM64L-G09RevD.01 19-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 227.00049999999987 0 1 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26973.inp" -scrdir="/scratch/" chk=000232693.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 000232693 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13 13 9 10 7 13 14 22 14 8 9 12 8 10 15 11 11 16 17 18 19 14 20 21 1.7205 1.7096 1.3866 1.4356 1.3697 0.9979 1.2059 1.4034 1.4076 1.4877 1.3959 1.4114 1.0927 1.3972 1.3934 1.093 1.1031 1.0984 1.1021 1.5214 1.1161 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 8 8 9 3 3 8 6 6 7 1 1 6 2 2 7 9 9 10 6 6 6 17 17 18 3 3 3 14 14 20 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 22 9 12 12 8 10 10 7 15 15 6 11 11 7 11 11 10 16 16 17 18 19 18 19 19 14 20 21 20 21 21 5 13 13 118.7987 113.0698 118.572 121.205 120.2224 126.0578 112.7315 121.1913 119.5053 119.5017 120.9376 119.1192 118.5718 122.3086 119.8544 120.3831 119.7621 118.6571 120.8381 120.5043 111.1434 113.0965 111.3568 107.0067 106.4567 107.4356 110.952 101.1189 111.969 111.3681 110.7905 110.3027 120.913 109.0313 130.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 22 22 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 10 10 3 3 8 8 1 1 6 6 2 2 7 7 3 3 20 20 21 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 10 14 20 21 5 13 7 15 7 15 1 11 1 11 17 18 19 17 18 19 6 15 6 15 2 11 2 11 10 16 10 16 9 16 9 16 4 5 4 5 4 5 -21.5405 160.0563 84.0748 -157.7042 -40.2792 2.6701 -179.7565 0.0008 -177.3162 179.7083 2.3913 -179.7579 0.4975 0.5316 -179.213 -120.8473 -0.4593 120.6398 58.8555 179.2434 -59.6575 -178.5235 -1.2461 -0.2452 177.0322 -1.3036 178.4955 -179.7946 0.0045 179.5185 -0.2349 -0.7356 179.5111 -179.7283 0.0259 0.4737 -179.7721 110.8599 -71.8581 -0.9517 176.3304 -124.1194 53.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 29236 LenC2= 5220 LenP2D= 17149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.82D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00418 0.00593 0.01545 0.01614 0.01979 0.02017 0.02045 0.02069 0.02086 0.02130 0.02146 0.02220 0.02887 0.04090 0.06455 0.06804 0.07251 0.07347 0.11174 0.13730 0.15076 0.15493 0.15940 0.16003 0.16019 0.16066 0.17185 0.19925 0.22492 0.23407 0.24739 0.24961 0.24998 0.25048 0.26076 0.26729 0.27959 0.31761 0.32163 0.32362 0.33218 0.33366 0.33507 0.33720 0.33888 0.34164 0.34589 0.35580 0.39303 0.41228 0.41983 0.43932 0.45373 0.46026 0.46710 0.47947 0.48376 0.55736 0.99722 RFO step: Lambda=-1.16482831D-08. 1 2 0.00089278 0.00000049 0.00000038 0.00000011 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 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 3.45210 3.42069 2.64982 2.73758 2.65030 1.88104 2.34803 2.67989 2.67130 2.86116 2.67318 2.67814 2.06776 2.66046 2.65339 2.06455 2.08859 2.08361 2.08862 2.89422 2.08342 2.09351 2.07734 1.91804 2.04035 2.10859 2.13422 2.18259 2.02776 2.07272 2.13003 2.05367 2.09926 2.08700 2.05543 2.14075 2.09366 2.08189 2.10763 2.07488 2.11023 2.09808 1.93846 1.93965 1.94057 1.88959 1.86124 1.89156 1.97293 1.83773 1.96543 1.88876 1.91146 1.88253 2.15859 1.89165 2.23288 -0.04971 3.07523 1.36769 -2.85708 -0.81015 0.02131 -3.10904 -0.00025 -3.11963 3.13375 0.01437 3.13973 0.00239 0.00586 -3.13149 -2.09199 0.01280 2.12153 1.04159 -3.13681 -1.02808 3.12409 -0.04028 -0.00046 3.11835 0.01302 -3.12694 3.13907 -0.00089 -3.14115 0.00234 -0.00374 3.13976 -3.13706 0.00265 0.00291 -3.14056 3.07615 -0.05358 1.04779 -2.08193 -1.00016 2.15330 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00004 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00119 0.00108 -0.00084 -0.00091 -0.00093 0.00020 0.00033 -0.00003 -0.00023 -0.00001 -0.00021 -0.00003 -0.00003 -0.00005 -0.00006 0.00027 0.00026 0.00026 0.00029 0.00028 0.00028 -0.00002 0.00018 0.00008 0.00029 0.00005 0.00003 -0.00004 -0.00007 0.00004 0.00000 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00138 0.00152 0.00145 0.00159 0.00149 0.00163 0.00001 0.00002 0.00001 -0.00001 0.00008 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00010 0.00006 0.00000 0.00012 -0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00005 -0.00017 0.00016 0.00029 0.00027 -0.00016 -0.00024 -0.00001 -0.00007 -0.00006 -0.00011 -0.00006 -0.00005 -0.00001 0.00000 0.00061 0.00058 0.00061 0.00056 0.00053 0.00056 -0.00005 0.00001 0.00007 0.00013 0.00001 0.00003 -0.00010 -0.00008 0.00005 0.00007 0.00004 0.00006 0.00004 0.00002 0.00003 0.00001 -0.00020 -0.00028 -0.00030 -0.00038 -0.00030 -0.00038 0.00000 0.00001 0.00002 -0.00003 0.00013 0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00003 0.00006 0.00008 0.00001 -0.00007 0.00001 -0.00004 0.00003 0.00114 0.00092 -0.00068 -0.00062 -0.00066 0.00004 0.00009 -0.00004 -0.00030 -0.00007 -0.00032 -0.00008 -0.00008 -0.00006 -0.00006 0.00088 0.00084 0.00087 0.00085 0.00081 0.00085 -0.00007 0.00019 0.00016 0.00042 0.00007 0.00006 -0.00014 -0.00015 0.00009 0.00007 0.00009 0.00007 0.00002 0.00004 0.00003 0.00005 0.00118 0.00124 0.00115 0.00121 0.00119 0.00125 3.45211 3.42070 2.64985 2.73755 2.65043 1.88104 2.34798 2.67989 2.67128 2.86116 2.67317 2.67812 2.06776 2.66046 2.65338 2.06455 2.08859 2.08361 2.08861 2.89418 2.08343 2.09351 2.07732 1.91796 2.04035 2.10858 2.13423 2.18258 2.02776 2.07272 2.13003 2.05363 2.09931 2.08699 2.05542 2.14077 2.09365 2.08189 2.10765 2.07486 2.11023 2.09809 1.93844 1.93965 1.94059 1.88957 1.86125 1.89157 1.97283 1.83776 1.96549 1.88885 1.91147 1.88246 2.15860 1.89161 2.23291 -0.04858 3.07615 1.36701 -2.85770 -0.81082 0.02134 -3.10895 -0.00030 -3.11993 3.13368 0.01405 3.13965 0.00231 0.00579 -3.13155 -2.09112 0.01363 2.12239 1.04244 -3.13599 -1.02723 3.12403 -0.04009 -0.00030 3.11877 0.01309 -3.12689 3.13893 -0.00105 -3.14106 0.00241 -0.00365 3.13983 -3.13704 0.00268 0.00295 -3.14052 3.07733 -0.05234 1.04895 -2.08072 -0.99897 2.15455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.003540 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.362312e-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 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13 13 9 10 7 13 14 22 14 8 9 12 8 10 15 11 11 16 17 18 19 14 20 21 1.8268 1.8101 1.4022 1.4487 1.4025 0.9954 1.2425 1.4181 1.4136 1.5141 1.4146 1.4172 1.0942 1.4079 1.4041 1.0925 1.1052 1.1026 1.1052 1.5316 1.1025 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 8 8 9 3 3 8 6 6 7 1 1 6 2 2 7 9 9 10 6 6 6 17 17 18 3 3 3 14 14 20 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 22 9 12 12 8 10 10 7 15 15 6 11 11 7 11 11 10 16 16 17 18 19 18 19 19 14 20 21 20 21 21 5 13 13 119.023 109.8955 116.9035 120.8131 122.282 125.0531 116.1822 118.758 122.042 117.6668 120.2789 119.5761 117.7672 122.6562 119.9581 119.2835 120.7584 118.8816 120.9072 120.2111 111.0657 111.1338 111.1867 108.2654 106.6414 108.3785 113.0406 105.2944 112.6111 108.2181 109.5188 107.8612 123.6783 108.3835 127.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 22 22 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 10 10 3 3 8 8 1 1 6 6 2 2 7 7 3 3 20 20 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 8 10 14 20 21 5 13 7 15 7 15 1 11 1 11 17 18 19 17 18 19 6 15 6 15 2 11 2 11 10 16 10 16 9 16 9 16 4 5 4 5 4 -2.8484 176.1979 78.3631 -163.6987 -46.4184 1.2207 -178.1347 -0.0144 -178.7417 179.5504 0.8232 179.8935 0.1368 0.3355 -179.4211 -119.8623 0.7332 121.5545 59.6787 -179.7258 -58.9045 178.9974 -2.3079 -0.0264 178.6683 0.7459 -179.1607 179.8554 -0.0512 -179.9749 0.134 -0.2141 179.8948 -179.7402 0.1517 0.167 -179.9411 176.2502 -3.0697 60.0341 -119.2858 -57.3052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.00049999999987 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374987 0.000000 5.863059 2.805842 0.000000 8.518153 5.887660 3.296647 0.000000 6.855089 5.742617 3.126525 2.242172 0.000000 2.701601 4.527435 3.730172 5.975709 4.232669 0.000000 4.484651 2.705009 1.386607 4.327698 3.415886 2.418155 0.000000 3.998315 4.009676 2.479837 4.615925 3.053699 1.403384 1.395861 0.000000 1.720510 3.983547 4.143660 6.865558 5.353941 1.407630 2.764150 2.416708 0.000000 3.976873 1.709565 2.329663 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.22405 0.97431 1.00979 1.08729 0.92169 1.78360 1.80359 1.80197 0.22825 0.22675 0.22758 0.68683 0.93972 0.91154 0.53403 0.93683 0.95462 0.74381 1.22405 0.97440 1.00963 1.09124 0.91392 1.80037 1.78773 1.80086 0.22691 0.22802 0.22758 0.90015 0.73879 0.89846 0.86243 0.60906 0.92409 1.13229 0.85936 0.94429 0.89796 1.00486 1.13781 1.30877 0.17986 0.31424 0.46277 1.13233 0.85941 0.95444 0.87093 1.07154 1.24091 1.14895 0.27448 0.48060 0.37191 1.13246 0.85921 0.97600 0.82777 1.24163 1.03430 1.13526 0.38027 0.30603 0.30395 1.17435 0.81391 0.75731 0.33636 0.91312 0.90100 0.78692 -0.24486 -0.21671 0.17512 1.17436 0.81392 0.77451 0.23109 0.76266 0.95293 0.85153 -0.03999 -0.19819 0.17318 1.17428 0.81397 0.74795 0.53966 0.92759 0.92359 0.80679 0.11585 0.21794 0.25151 1.17431 0.81388 0.74270 0.68599 0.78932 0.95514 0.87028 -0.04015 0.12809 0.25424 1.17428 0.81393 0.74053 0.69112 0.93273 0.82910 0.86453 0.12234 -0.00902 0.24046 1.17433 0.81402 0.75006 0.49090 0.91164 0.92819 0.79809 0.02932 0.10147 0.20012 1.17415 0.81431 0.72239 0.72231 0.93540 0.88934 0.92836 0.24063 0.17122 0.22245 1.17433 0.81415 0.74803 0.64838 0.89036 0.83254 0.90122 0.14884 0.11796 0.11627 1.17460 0.81400 0.81646 0.18649 0.79934 0.78600 0.88146 0.06415 0.13853 0.11683 0.50787 0.20321 0.50905 0.21652 0.50668 0.24591 0.51321 0.25277 0.50728 0.24794 0.50271 0.22607 0.50836 0.25764 0.46864 0.14970 2.2042 2.5275 -0.2978 3.3668 -87.5562 -94.0282 -93.5162 4.9707 2.3742 -1.4973 4.1440 -2.3280 -1.8160 4.9707 2.3742 -1.4973 188.7272 31.7383 10.9587 33.0703 35.3813 27.5423 58.1232 12.2502 1.2258 1.0653 -3486.6428 -1444.1253 -334.1097 -41.0165 164.8260 -146.0623 -228.8570 26.2476 -226.3958 -772.4978 -580.3404 -305.2891 -17.4962 8.3544 -41.3062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541426 0.000000 6.033675 2.956192 0.000000 8.415593 6.553756 3.680387 0.000000 6.995872 5.176659 2.884741 2.333125 0.000000 2.807933 4.659206 3.789018 5.667422 4.557266 0.000000 4.635372 2.801294 1.402227 4.445694 3.300877 2.478057 0.000000 4.109181 4.110645 2.499150 4.381433 3.420379 1.418138 1.414584 0.000000 1.826774 4.089363 4.208471 6.739266 5.361456 1.413589 2.808938 2.413198 0.000000 4.089697 1.810149 2.393406 5.787813 4.385516 2.849086 1.417213 2.436919 2.421397 0.000000 2.777678 2.781109 3.695968 6.813584 5.313445 2.475484 2.452629 2.816074 1.407854 1.404111 0.000000 3.139116 6.173237 5.049278 6.152271 5.297543 1.514063 3.862035 2.550139 2.564526 4.363099 3.869043 0.000000 6.924173 4.391856 1.448666 2.380640 2.495856 4.337540 2.456815 2.920153 5.122577 3.727210 4.906272 5.287411 0.000000 7.299679 5.251356 2.486168 1.402479 1.242523 4.655981 3.199496 3.332626 5.576503 4.478719 5.529221 5.387671 1.531556 0.000000 4.963423 4.982375 2.779382 3.596119 3.084702 2.156259 2.181567 1.094212 3.399196 3.434603 3.910036 2.722051 2.618256 2.800462 0.000000 2.900684 2.909330 4.562857 7.827523 6.238988 3.462512 3.442278 3.908587 2.180764 2.170002 1.092515 4.744590 5.863918 6.511908 5.002516 0.000000 3.047695 6.648869 5.721638 6.701524 5.597076 2.171840 4.506207 3.279604 2.890781 4.869381 4.223375 1.105234 6.013880 5.904822 3.484362 4.983683 0.000000 4.237928 6.647458 5.027365 5.475772 4.952649 2.170693 4.058282 2.644865 3.471989 4.866103 4.646052 1.102599 4.956146 4.922472 2.351370 5.612870 1.789176 0.000000 3.032621 6.658425 5.731058 6.993180 6.302167 2.173369 4.518799 3.290647 2.887721 4.878609 4.227009 1.105249 6.000003 6.280398 3.508310 4.985317 1.772788 1.790464 0.000000 7.887385 4.692640 2.038803 2.617502 3.167206 5.377676 3.315532 3.969285 6.070966 4.413594 5.699479 6.360275 1.102496 2.148709 3.697293 6.577487 7.109801 6.018239 7.026634 0.000000 6.774444 4.962912 2.135417 2.618141 3.206512 4.098802 2.710706 2.757870 5.047129 4.047216 5.053038 4.854484 1.107836 2.169508 2.240823 6.063760 5.707080 4.414507 5.443402 1.786624 0.000000 8.848995 7.208537 4.441348 0.995403 2.432302 6.147565 5.112126 4.956915 7.241466 6.418990 7.379651 6.512909 3.264193 1.976849 4.150858 8.386588 6.927981 5.795170 7.420259 3.527255 3.549957 0.000000 0.7030730 0.3239824 0.2353337 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= 165 165 165 165 165 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 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 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= 5886 NPrTT= 29236 LenC2= 5211 LenP2D= 17048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.23D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.34874165369 -1492.33538594980 0.013355703894 -1492.54692293213 -0.211536982336 -1492.29382639787 0.253096534263 -1492.60983597434 -0.316009576468 -1492.63704608583 -0.027210111495 -1492.63889124497 -0.001845159139 -1492.63897256528 -0.000081320312 -1492.63897715615 -0.000004590867 -1492.63913616784 -0.000159011691 -1492.63913603416 0.000000133684 -1492.63913623159 -0.000000197429 -1492.63913647404 -0.000000242449 -1492.63913649319 -0.000000019157 -1492.63913649406 -0.000000000869 -1492.63913649414 -0.000000000082 -1492.63913649418 -0.000000000035 -1492.63913649419 -0.000000000010 -1492.63913649 18 1.488380511148e+03 -5.669277141503e+03 1.616498459658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67208137e-01 9.94397836e-01 -1.17180548e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.049166477 -0.000031987 0.006390208 0.019570498 -0.043000585 -0.013079233 0.000619560 -0.004909212 0.001524229 0.028516156 -0.009802154 -0.000237948 -0.045748185 0.037239883 0.040609365 -0.000716580 -0.000002051 -0.001437764 -0.000139679 -0.011127563 -0.001091844 0.000817388 0.004913481 -0.000801208 0.032611270 0.000257202 -0.003790695 -0.018078524 0.030876469 0.011033245 -0.002967565 -0.005143375 -0.001056683 -0.005769005 0.014032047 0.005300005 0.013410521 -0.006595410 -0.012368546 0.035717781 -0.021877056 -0.035334301 -0.000444237 -0.000681315 0.000507645 -0.000102966 -0.000173502 -0.000307604 -0.001990366 -0.000040499 0.001419947 0.004022821 0.000323473 -0.000655847 -0.002508639 0.000758625 -0.001260117 -0.002553395 0.013406628 0.005589016 -0.000680972 0.001406270 0.000840193 -0.004419406 0.000170633 -0.001792064 0.049166477 0.016287489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1492.65859792271 -1492.65863585613 -0.000037933423 -1492.65863587614 -0.000000020002 -1492.65863612873 -0.000000252595 -1492.65863621980 -0.000000091066 -1492.65863622887 -0.000000009071 -1492.65863622894 -0.000000000067 -1492.65863622906 -0.000000000128 -1492.65863622906 0.000000000004 -1492.65863623 9 1.487458994443e+03 -5.626498123530e+03 1.595581035455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708313 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-0.02338 -0.07178 -0.00520 0.00012 0.00361 0.00021 0.00629 -0.00919 0.00046 0.01017 -0.00335 -0.00239 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74383 1.22402 0.97465 1.01018 1.08848 0.92775 1.78243 1.80323 1.80186 0.22892 0.22712 0.22790 0.66435 0.93092 0.90632 0.58241 0.95668 0.96834 0.74384 1.22401 0.97476 1.00998 1.09229 0.92213 1.80093 1.78491 1.80150 0.22723 0.22870 0.22783 0.90271 0.69652 0.90296 0.90488 0.61488 0.95241 1.13232 0.85935 0.94625 0.89986 0.98715 1.14054 1.30795 0.18231 0.31736 0.46075 1.13237 0.85939 0.95388 0.88678 1.15560 1.13933 1.15022 0.39182 0.37662 0.36806 1.13257 0.85910 0.98240 0.85271 1.11923 1.13904 1.10859 0.37936 0.38247 0.24114 1.17440 0.81395 0.75740 0.36876 0.89814 0.90201 0.77824 -0.24573 -0.20479 0.17987 1.17441 0.81397 0.77486 0.24405 0.76530 0.94396 0.83626 -0.05337 -0.21850 0.17057 1.17430 0.81404 0.74695 0.53270 0.91406 0.90856 0.81897 0.15063 0.19542 0.27379 1.17445 0.81389 0.73864 0.73056 0.74587 0.94289 0.85722 -0.02044 0.08298 0.24908 1.17440 0.81395 0.73508 0.74408 0.91914 0.78343 0.85814 0.09621 -0.03034 0.24491 1.17435 0.81405 0.75270 0.50366 0.90756 0.93018 0.78925 0.04051 0.08827 0.20399 1.17418 0.81432 0.72319 0.72547 0.93544 0.86851 0.93204 0.23659 0.15810 0.23052 1.17433 0.81415 0.74668 0.64298 0.87407 0.83764 0.90882 0.14883 0.12595 0.12361 1.17469 0.81402 0.81467 0.22222 0.75205 0.75672 0.91502 0.13042 0.12919 0.09675 0.51520 0.24229 0.50709 0.21212 0.50530 0.24342 0.51211 0.26656 0.50559 0.24648 0.50604 0.20542 0.50594 0.24512 0.47031 0.14158 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 O O C C C C C C C C C H H H H H H H H -0.049413 -0.012478 -0.233851 -0.414068 -0.196607 0.577756 0.548489 -0.529430 -0.315145 -0.339000 -0.204512 -0.798374 -0.397048 0.194230 0.242506 0.280797 0.251283 0.221338 0.247930 0.288545 0.248940 0.388111 0.00000 8.54888925e-01 1.59751839e+00 -2.48773265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1729 4.0605 -0.6323 4.6485 -89.4620 -90.7520 -97.8531 5.7618 0.7798 2.6830 3.2270 1.9371 -5.1641 5.7618 0.7798 2.6830 202.1388 66.6787 -6.6255 40.5374 34.4650 13.1981 51.5011 26.1504 13.7984 13.0747 -3548.0417 -1536.1235 -391.7512 -75.5185 104.4595 -116.8427 -169.7217 -8.8962 -194.1961 -784.7272 -630.4051 -310.3873 15.9211 46.2725 -24.1127 0 -1492.6586362 6.515E-9 1.481E-5 2.3992227,1.4401586,-3.8393813,4.283746,0.5797812,1.9947562 C01 [X(C9H8Cl2O3)] 0.8548889 1.5975184 -0.2487733 @ 0.000000418 -0.000001820 -0.000001433 0.000005018 -0.000002039 0.000002680 0.000004078 0.000011978 0.000013114 0.000031129 0.000032340 -0.000016295 0.000012760 0.000014857 -0.000035349 -0.000001046 0.000001927 -0.000003594 -0.000002480 -0.000010291 0.000009448 0.000001776 -0.000006469 0.000011773 0.000008484 0.000002037 -0.000010245 -0.000001551 0.000012800 0.000001843 -0.000000827 -0.000005270 0.000001238 -0.000001966 -0.000002076 -0.000010319 0.000014298 -0.000005932 0.000016471 -0.000056531 -0.000052756 0.000047353 -0.000011028 0.000002503 -0.000010002 0.000001516 0.000000108 0.000000247 0.000003748 0.000001439 -0.000002140 -0.000002571 0.000000969 -0.000007313 -0.000002879 -0.000004202 -0.000000273 -0.000000456 0.000004660 -0.000007903 0.000005252 0.000002874 -0.000004320 -0.000007143 0.000002362 0.000005018 227.00049999999987 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000232693 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.00049999999987 0 1 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28388.inp" -scrdir="/scratch/" chk=000232693-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232693 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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| 0.000181 0.000045 0.030946 0.009816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.7994811781 172 392 172 60 60 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 0 227.00049999999987 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541426 0.000000 6.033675 2.956192 0.000000 8.415593 6.553757 3.680388 0.000000 6.995872 5.176658 2.884741 2.333125 0.000000 2.807933 4.659207 3.789018 5.667422 4.557265 0.000000 4.635372 2.801295 1.402227 4.445694 3.300876 2.478057 0.000000 4.109181 4.110645 2.499150 4.381432 3.420378 1.418138 1.414583 0.000000 1.826774 4.089363 4.208470 6.739266 5.361456 1.413589 2.808938 2.413198 0.000000 4.089696 1.810150 2.393406 5.787813 4.385516 2.849086 1.417213 2.436918 2.421397 0.000000 2.777678 2.781109 3.695967 6.813584 5.313445 2.475484 2.452629 2.816074 1.407855 1.404111 0.000000 3.139117 6.173236 5.049278 6.152271 5.297542 1.514063 3.862035 2.550138 2.564525 4.363098 3.869043 0.000000 6.924173 4.391857 1.448666 2.380641 2.495855 4.337540 2.456815 2.920153 5.122577 3.727210 4.906272 5.287410 0.000000 7.299679 5.251356 2.486168 1.402480 1.242522 4.655981 3.199496 3.332625 5.576503 4.478719 5.529221 5.387671 1.531556 0.000000 4.963423 4.982375 2.779381 3.596119 3.084702 2.156259 2.181566 1.094212 3.399196 3.434602 3.910035 2.722051 2.618255 2.800462 0.000000 2.900684 2.909330 4.562857 7.827523 6.238988 3.462512 3.442279 3.908587 2.180764 2.170002 1.092515 4.744591 5.863918 6.511908 5.002516 0.000000 3.047695 6.648869 5.721637 6.701523 5.597076 2.171840 4.506207 3.279604 2.890780 4.869381 4.223375 1.105234 6.013880 5.904821 3.484363 4.983682 0.000000 4.237928 6.647458 5.027365 5.475772 4.952649 2.170693 4.058281 2.644865 3.471989 4.866102 4.646052 1.102598 4.956146 4.922472 2.351371 5.612869 1.789175 0.000000 3.032621 6.658425 5.731058 6.993179 6.302166 2.173369 4.518799 3.290647 2.887721 4.878608 4.227009 1.105249 6.000003 6.280397 3.508310 4.985317 1.772787 1.790463 0.000000 7.887385 4.692640 2.038804 2.617502 3.167205 5.377676 3.315532 3.969285 6.070966 4.413594 5.699479 6.360275 1.102496 2.148709 3.697293 6.577487 7.109801 6.018239 7.026634 0.000000 6.774444 4.962912 2.135418 2.618141 3.206512 4.098802 2.710706 2.757871 5.047129 4.047216 5.053038 4.854483 1.107837 2.169508 2.240822 6.063761 5.707080 4.414507 5.443402 1.786624 0.000000 8.848995 7.208537 4.441348 0.995402 2.432302 6.147565 5.112126 4.956915 7.241465 6.418989 7.379651 6.512909 3.264193 1.976849 4.150858 8.386588 6.927981 5.795170 7.420259 3.527255 3.549957 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:12,8,11,13,6,9,10,7,14,1,2,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClOOO1C3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;s3;s6s7;s1s6;s2s7;s9s10;s6;s3;s4s5s13;s8;s11;s12;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7030730 0.3239824 0.2353337 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= 5886 NPrTT= 29236 LenC2= 5211 LenP2D= 17048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.23D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.38117903162 -1492.31798394168 0.063195089947 -1492.54159623250 -0.223612290827 -1492.31862128297 0.222974949530 -1492.63387482102 -0.315253538046 -1492.65631597935 -0.022441158329 -1492.65850497055 -0.002188991199 -1492.65864259896 -0.000137628407 -1492.65865475619 -0.000012157233 -1492.65865676678 -0.000002010596 -1492.65863140043 0.000025366359 -1492.65863133132 0.000000069110 -1492.65863143380 -0.000000102487 -1492.65863163730 -0.000000203498 -1492.65863165933 -0.000000022029 -1492.65863166066 -0.000000001332 -1492.65863166077 -0.000000000107 -1492.65863166075 0.000000000017 -1492.65863166075 -0.000000000001 -1492.65863166 19 1.487459043385e+03 -5.626498226612e+03 1.595581070388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 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= 9.74D-15 1.45D-09 XBig12= 2.84D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 7.77D+01 2.74D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 4.76D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 6.73D-04 2.82D-03. 57 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.22D-07 3.28D-05. 11 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.31D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 2.44D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.936 -7.925 142.401 12.089 3.959 71.693 287.957 -21.540 264.856 38.686 14.617 127.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.900S 2017-12-19T23:44:22.000+01:00 -100.70832 -100.70666 -18.83575 -18.81984 -18.79472 -10.06374 -9.99674 -9.99178 -9.97499 -9.97189 -9.94364 -9.93406 -9.93041 -9.90592 -9.18731 -9.18549 -7.01303 -7.01168 -6.99937 -6.99903 -6.99745 -6.99679 -1.04361 -1.00080 -0.96467 -0.82921 -0.79430 -0.76049 -0.72599 -0.70730 -0.67640 -0.63060 -0.59725 -0.56829 -0.53569 -0.49583 -0.48466 -0.47473 -0.44627 -0.44121 -0.43097 -0.41196 -0.39622 -0.38854 -0.38795 -0.37351 -0.36669 -0.35946 -0.35315 -0.33940 -0.32251 -0.30731 -0.30229 -0.29932 -0.27536 -0.27250 -0.26710 -0.25888 -0.23263 -0.20574 -0.07641 -0.05676 -0.04644 -0.03695 -0.00478 0.01019 0.04829 0.07122 0.08051 0.09572 0.10751 0.12887 0.13149 0.13703 0.14065 0.15428 0.16757 0.17627 0.17872 0.20539 0.21055 0.23555 0.24035 0.24670 0.25866 0.27710 0.27918 0.29611 0.30123 0.31125 0.32553 0.33556 0.34575 0.35652 0.36781 0.36965 0.37651 0.38395 0.39417 0.39750 0.40854 0.41872 0.44143 0.46195 0.46610 0.47891 0.50552 0.51643 0.53531 0.54298 0.58650 0.58802 0.59802 0.61974 0.64286 0.64569 0.67824 0.68187 0.69890 0.70361 0.71711 0.74755 0.75501 0.76472 0.82967 0.84546 0.84984 0.85967 0.87842 0.88692 0.89589 0.93215 0.96668 0.97820 1.00127 1.01859 1.05960 1.06651 1.09155 1.09502 1.12721 1.15217 1.18679 1.26702 1.28271 1.30991 1.38982 1.55552 1.65438 1.78145 5.86988 5.87953 5.90366 5.90926 5.91286 5.92706 8.78700 8.86495 22.24347 22.33990 22.50001 22.53588 22.57663 22.61760 22.64502 22.68429 22.77551 41.42262 41.49930 41.53924 217.68247 217.77733 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 O O C C C C C C C C C H H H H H H H H -0.049388 -0.012425 -0.233887 -0.414106 -0.196661 0.577608 0.548666 -0.529435 -0.315161 -0.339055 -0.204483 -0.798330 -0.397085 0.194368 0.242459 0.280791 0.251290 0.221329 0.247938 0.288547 0.248926 0.388094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O C C C C C C C C C -0.049388 -0.012425 -0.233887 -0.026012 -0.196661 0.577608 0.548666 -0.286975 -0.315161 -0.339055 0.076308 -0.077772 0.140388 0.194368 0.00000 -1.06530338e+00 -1.31130870e+00 -7.00330019e-01 1.64935690e+02 -7.92507480e+00 1.42400898e+02 1.20894794e+01 3.95934541e+00 7.16931863e+01 -6.2633 -0.0017 -0.0017 -0.0006 3.3318 8.8327 22.4239 34.3448 54.2851 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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1.0999 1.0469 2.1385 1.3570 9.1130 6.8310 9.0903 1.0369 1.0648 1.0974 1.0964 1.0999 1.0906 1.0931 1.0644 0.0025 0.0055 0.0160 0.0268 0.0068 0.0689 0.1452 0.1368 0.1406 0.1296 0.2304 0.2842 0.6201 0.7052 0.6589 0.3915 0.4118 0.2665 0.7963 1.0431 1.2433 0.3767 0.9302 1.8639 0.8899 1.8880 1.8097 0.6651 0.6081 2.3454 1.0177 1.5128 1.4883 0.9815 3.6542 2.1262 1.3751 1.0556 1.6971 1.3059 3.1431 2.3261 3.5426 5.9317 1.4312 1.3567 1.3153 2.6997 1.7455 13.4398 10.2440 15.3325 5.4523 5.6321 6.0858 6.1643 6.2119 6.3863 6.5244 7.7679 0.2984 0.5344 0.4982 1.8602 0.3176 0.0702 1.2177 2.1396 1.1273 0.1533 0.0487 2.3430 2.6019 2.3223 9.3369 13.8438 17.6324 32.3343 25.1054 3.1833 1.3696 107.7910 28.2139 76.8780 1.8411 3.2262 9.6072 11.6318 27.0448 15.3690 15.0986 179.1914 218.7519 12.0262 112.0582 1.1680 57.1909 5.1192 97.7970 2.6296 11.9345 19.2889 30.0716 35.4189 20.1275 48.8505 13.3968 77.4263 125.4153 3.1559 11.4283 199.3429 18.8963 24.9191 11.7970 5.1688 16.6078 12.6042 0.6728 34.1662 17 17 8 8 8 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