Gaussian 09 GINC-KIMIK2027 CBGUSER 000055157 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.01849999999985 0 1 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16289.inp" -scrdir="/scratch/" chk=000055157.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000055157 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R23 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 14 12 13 7 9 15 15 21 22 7 10 11 12 9 10 15 16 17 18 13 19 14 14 20 1.7282 1.7214 1.3681 1.4367 1.2297 1.3756 1.015 1.0137 1.3988 1.4565 1.4 1.3973 1.4953 1.3348 1.4642 1.0956 1.0958 1.084 1.3958 1.0884 1.3943 1.3935 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 15 21 7 7 10 3 3 6 9 9 10 3 3 3 8 8 16 6 6 8 6 6 13 1 1 7 2 2 11 12 12 13 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 21 22 22 10 11 11 6 12 12 10 15 15 8 16 17 16 17 17 8 18 18 13 19 19 7 14 14 11 14 14 13 20 20 5 8 8 117.9082 120.0145 124.5336 115.4359 119.8545 119.4575 120.6812 123.4399 116.3566 120.187 123.2924 118.832 117.8753 116.4024 105.7408 106.193 110.3128 109.9356 107.8444 117.2756 119.1335 123.5847 120.2328 119.969 119.7982 121.5097 118.4346 120.0555 119.9285 119.999 120.0723 119.9924 120.1138 119.8936 124.7296 121.7769 113.4935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 7 7 7 21 21 22 22 10 10 11 11 7 7 11 11 7 7 10 10 3 3 6 6 10 10 10 15 15 15 9 9 15 15 9 9 10 10 6 6 19 19 1 1 7 7 2 2 11 11 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 7 7 9 9 9 15 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 6 12 8 16 17 4 8 4 8 3 12 3 12 8 18 8 18 13 19 13 19 1 14 1 14 3 16 17 3 16 17 6 18 6 18 4 5 4 5 2 14 2 14 13 20 13 20 12 20 12 20 -11.3391 170.1388 15.8079 -107.053 138.53 0.3064 -179.7174 -178.1681 1.8081 0.2005 178.6685 -178.8646 -0.3965 5.6922 -175.1873 -175.2544 3.8662 -0.029 179.8838 -179.0862 0.8267 -0.9998 179.1581 -179.5732 0.5847 -10.4948 109.9517 -131.2426 169.6894 -69.8641 48.9416 -0.2574 -179.3353 179.5601 0.4822 -150.199 29.824 29.9752 -150.0018 -179.9051 0.2682 0.1818 -179.6448 179.8088 -0.0754 -0.3442 179.7715 -179.9079 -0.0233 -0.0813 179.8032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 6328 NPrTT= 31709 LenC2= 5561 LenP2D= 18495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00340 0.00979 0.01543 0.01782 0.01869 0.01998 0.02040 0.02108 0.02128 0.02129 0.02146 0.02159 0.02164 0.02170 0.02280 0.04851 0.06157 0.07149 0.11955 0.12189 0.14781 0.15349 0.15998 0.16008 0.16098 0.19627 0.22197 0.23349 0.23775 0.24241 0.24717 0.24936 0.24994 0.25015 0.25463 0.26573 0.27993 0.32106 0.32932 0.34142 0.34304 0.35023 0.35133 0.35547 0.35834 0.37125 0.39354 0.40716 0.42221 0.45165 0.45245 0.45678 0.46120 0.46585 0.47892 0.48930 0.50583 0.59191 0.90361 RFO step: Lambda=-3.52343783D-08. 1 2 3 0.00137594 0.00000173 0.00000000 0.00000597 0.00000586 0.00000586 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.42056 3.43923 2.63437 2.81372 2.40043 2.62633 1.92701 1.92324 2.70152 2.75824 2.67945 2.66699 2.87287 2.58451 2.83688 2.10023 2.08585 2.07103 2.65294 2.06745 2.66355 2.66426 2.06479 2.04342 2.04682 2.16516 2.07105 2.05607 2.08857 2.13722 2.12324 2.07280 2.08472 2.08011 2.13026 2.07120 1.97925 1.87804 1.79379 1.93777 1.96897 1.89830 2.11953 2.09693 2.06661 2.08205 2.09264 2.10848 2.08914 2.07967 2.11437 2.08474 2.07039 2.12804 2.06825 2.09940 2.11553 2.11168 2.13272 2.03870 -0.41623 2.80069 0.62884 -1.52130 2.75984 0.00595 3.13422 3.12842 -0.02650 -0.00213 3.06363 -3.08976 -0.02400 0.18591 -2.93863 -3.01125 0.14740 0.00295 3.13912 -3.08208 0.05409 -0.04641 3.09636 -3.11437 0.02840 -0.45912 1.65783 -2.48938 2.74441 -1.42183 0.71414 0.06199 -3.09636 -3.13942 -0.01459 3.08178 -0.04631 0.00182 -3.12627 -3.13378 0.01458 0.01328 -3.12154 3.13147 -0.01329 -0.01129 3.12713 3.13776 -0.00063 -0.01056 3.13424 -0.00002 -0.00006 -0.00002 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00015 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00006 0.00000 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00008 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00059 -0.00002 0.00004 -0.00006 -0.00006 -0.00002 0.00005 -0.00016 0.00009 0.00005 -0.00033 0.00026 0.00006 -0.00036 0.00022 -0.00024 0.00010 0.00019 0.00008 -0.00012 0.00002 0.00010 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00007 -0.00003 -0.00003 -0.00007 -0.00005 0.00012 -0.00179 -0.00143 0.00313 0.00309 0.00302 0.00010 0.00008 0.00064 0.00063 -0.00030 -0.00066 0.00016 -0.00020 0.00103 0.00119 0.00055 0.00071 0.00002 -0.00001 0.00050 0.00048 -0.00016 -0.00011 0.00020 0.00026 -0.00250 -0.00239 -0.00207 -0.00221 -0.00211 -0.00179 0.00045 0.00029 0.00018 0.00002 -0.00012 -0.00011 0.00017 0.00019 0.00009 0.00012 0.00011 0.00014 -0.00007 -0.00008 -0.00012 -0.00014 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00013 -0.00001 0.00015 0.00007 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00005 -0.00009 0.00015 -0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00004 0.00008 -0.00010 0.00002 0.00016 -0.00005 0.00004 -0.00006 0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00007 -0.00002 -0.00004 0.00009 0.00001 -0.00010 -0.00006 0.00001 0.00026 0.00037 0.00036 -0.00005 0.00002 0.00026 0.00033 -0.00010 -0.00016 -0.00004 -0.00010 0.00005 0.00023 -0.00001 0.00017 0.00006 0.00000 0.00013 0.00007 0.00008 0.00000 0.00014 0.00006 -0.00031 -0.00039 -0.00047 -0.00036 -0.00044 -0.00052 0.00018 0.00000 0.00022 0.00004 -0.00041 -0.00048 -0.00045 -0.00052 -0.00004 0.00002 0.00002 0.00008 -0.00006 -0.00005 0.00002 0.00004 0.00000 -0.00002 -0.00007 -0.00008 -0.00014 -0.00028 0.00000 0.00013 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00006 0.00000 0.00006 -0.00003 0.00002 -0.00002 0.00002 -0.00008 0.00000 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00063 -0.00005 -0.00003 0.00010 -0.00010 0.00000 0.00008 -0.00019 0.00013 0.00004 -0.00038 0.00023 0.00014 -0.00048 0.00025 -0.00007 0.00005 0.00024 0.00002 -0.00008 0.00001 0.00007 0.00003 -0.00004 0.00000 0.00002 0.00009 -0.00011 0.00009 0.00002 -0.00010 0.00013 -0.00006 -0.00008 0.00002 -0.00004 0.00002 -0.00184 -0.00141 0.00339 0.00346 0.00337 0.00005 0.00010 0.00090 0.00096 -0.00040 -0.00082 0.00012 -0.00030 0.00108 0.00142 0.00054 0.00088 0.00007 -0.00001 0.00063 0.00055 -0.00009 -0.00011 0.00034 0.00031 -0.00280 -0.00278 -0.00254 -0.00257 -0.00255 -0.00231 0.00062 0.00028 0.00040 0.00006 -0.00053 -0.00058 -0.00028 -0.00033 0.00005 0.00014 0.00013 0.00023 -0.00012 -0.00012 -0.00010 -0.00010 -0.00004 -0.00004 -0.00013 -0.00013 3.42042 3.43895 2.63438 2.81385 2.40048 2.62631 1.92701 1.92325 2.70154 2.75831 2.67945 2.66705 2.87284 2.58453 2.83686 2.10025 2.08578 2.07103 2.65296 2.06746 2.66353 2.66432 2.06482 2.04279 2.04677 2.16513 2.07115 2.05597 2.08857 2.13730 2.12305 2.07292 2.08476 2.07972 2.13049 2.07134 1.97876 1.87828 1.79372 1.93783 1.96921 1.89832 2.11945 2.09694 2.06667 2.08208 2.09261 2.10848 2.08916 2.07976 2.11426 2.08483 2.07040 2.12794 2.06838 2.09935 2.11545 2.11170 2.13268 2.03872 -0.41807 2.79928 0.63223 -1.51784 2.76321 0.00600 3.13432 3.12932 -0.02554 -0.00253 3.06281 -3.08964 -0.02430 0.18698 -2.93722 -3.01071 0.14827 0.00303 3.13912 -3.08145 0.05464 -0.04649 3.09625 -3.11403 0.02871 -0.46192 1.65505 -2.49193 2.74184 -1.42438 0.71183 0.06262 -3.09608 -3.13902 -0.01453 3.08125 -0.04689 0.00154 -3.12661 -3.13373 0.01473 0.01341 -3.12131 3.13135 -0.01342 -0.01139 3.12703 3.13771 -0.00067 -0.01069 3.13411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.007402 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.321113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 14 12 13 7 9 15 15 21 22 7 10 11 12 9 10 15 16 17 18 13 19 14 14 20 1.8101 1.82 1.394 1.489 1.2703 1.3898 1.0197 1.0177 1.4296 1.4596 1.4179 1.4113 1.5203 1.3677 1.5012 1.1114 1.1038 1.0959 1.4039 1.094 1.4095 1.4099 1.0926 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 15 15 21 7 7 10 3 3 6 9 9 10 3 3 3 8 8 16 6 6 8 6 6 13 1 1 7 2 2 11 12 12 13 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 21 22 22 10 11 11 6 12 12 10 15 15 8 16 17 16 17 17 8 18 18 13 19 19 7 14 14 11 14 14 13 20 20 5 8 8 117.0794 117.2741 124.0548 118.6623 117.8041 119.6661 122.4538 121.6527 118.7624 119.4456 119.1815 122.0549 118.6709 113.4024 107.6036 102.7765 111.0262 112.8135 108.7646 121.4399 120.1453 118.4078 119.2925 119.8996 120.8071 119.6989 119.1564 121.1447 119.4468 118.6246 121.9275 118.502 120.287 121.2108 120.9906 122.1959 116.809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 7 7 7 21 21 22 22 10 10 11 11 7 7 11 11 7 7 10 10 3 3 6 6 10 10 10 15 15 15 9 9 15 15 9 9 10 10 6 6 19 19 1 1 7 7 2 2 11 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 7 7 9 9 9 15 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 6 12 8 16 17 4 8 4 8 3 12 3 12 8 18 8 18 13 19 13 19 1 14 1 14 3 16 17 3 16 17 6 18 6 18 4 5 4 5 2 14 2 14 13 20 13 20 12 20 12 -23.8483 160.4678 36.0301 -87.1643 158.1272 0.3411 179.5775 179.2452 -1.5184 -0.1218 175.5333 -177.0304 -1.3753 10.6517 -168.3714 -172.5317 8.4452 0.1692 179.8586 -176.5901 3.0993 -2.6589 177.4085 -178.4401 1.6273 -26.3055 94.9868 -142.6311 157.2429 -81.4648 40.9174 3.552 -177.4085 -179.8756 -0.836 176.5731 -2.6533 0.1041 -179.1223 -179.5525 0.8356 0.761 -178.851 179.4203 -0.7616 -0.6468 179.1714 179.7802 -0.0362 -0.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.01849999999985 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377769 0.000000 2.918488 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74382 1.22404 0.97455 1.00959 1.09173 0.91866 1.80240 1.78385 1.80231 0.22683 0.22832 0.22754 0.92512 0.68891 0.91593 0.90776 0.54626 0.95676 0.74381 1.22405 0.97438 1.00980 1.08826 0.92329 1.79247 1.79398 1.80252 0.22761 0.22750 0.22755 0.79884 0.81789 0.91831 0.71570 0.75046 0.96301 1.13224 0.85942 0.94207 0.88887 0.98312 1.17205 1.31058 0.14091 0.34696 0.44901 1.13246 0.85924 0.97183 0.84396 1.29056 1.05370 1.05929 0.42312 0.25373 0.34119 1.15912 0.83128 0.82642 0.72676 0.99315 1.03809 1.11983 0.22677 0.28332 0.42368 1.17422 0.81394 0.75305 0.36122 0.93230 0.91030 0.81783 -0.12434 -0.32048 0.23424 1.17429 0.81377 0.76939 0.25436 0.86539 0.88019 0.84358 -0.09102 0.01624 0.17254 1.17425 0.81394 0.75601 0.35934 0.93271 0.90606 0.80726 -0.03373 -0.16680 0.22204 1.17428 0.81408 0.74271 0.64297 0.73308 0.93000 0.98005 0.11903 0.11270 0.18795 1.17434 0.81385 0.75265 0.59023 0.91775 0.97286 0.74338 0.07151 0.19903 0.20762 1.17431 0.81398 0.74838 0.54734 0.90959 0.95013 0.78166 0.03992 0.19200 0.22708 1.17427 0.81390 0.73829 0.68609 0.94452 0.81170 0.86810 0.07068 -0.03706 0.26513 1.17431 0.81398 0.74521 0.63701 0.87739 0.88549 0.85381 -0.01053 -0.03295 0.25414 1.17432 0.81400 0.75051 0.51120 0.94977 0.90291 0.78667 0.15087 -0.04204 0.20818 1.17444 0.81399 0.79148 0.20841 0.91464 0.83638 0.78163 0.16749 0.07349 0.12014 0.52154 0.27163 0.51584 0.22335 0.51237 0.19141 0.51435 0.22126 0.51071 0.21055 0.49112 0.17244 0.49642 0.18199 2.3120 -2.0475 -2.3014 3.8515 -93.8308 -104.0656 -100.9053 -13.3770 -9.3053 0.1437 5.7697 -4.4650 -1.3047 -13.3770 -9.3053 0.1437 172.5623 22.9649 3.7438 43.3997 -68.7120 -38.0695 45.2597 -2.1570 -5.3114 -1.9857 -3957.8867 -1637.1487 -146.8262 -108.6682 -180.4447 24.9957 8.9606 3.5661 14.4621 -1072.0213 -758.3900 -301.9264 0.7049 -19.6791 5.5437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555198 0.000000 3.000096 6.024809 0.000000 7.786780 7.894061 4.922713 0.000000 7.332685 8.985885 4.343978 2.315825 0.000000 4.123187 4.112724 2.465504 4.296544 4.929480 0.000000 2.792755 4.632280 1.394050 5.124505 5.141986 1.429582 0.000000 5.402139 6.542981 2.515214 2.428839 2.463158 2.466460 2.850418 0.000000 4.430166 6.873248 1.488955 3.806599 2.935860 2.872515 2.459707 1.520256 0.000000 5.259562 5.312014 2.843883 2.836957 3.702289 1.459599 2.474012 1.367664 2.491831 0.000000 4.635285 2.792004 3.747350 5.194490 6.196896 1.417904 2.461844 3.764194 4.280170 2.522305 0.000000 1.810081 4.095371 2.414237 6.506089 6.525173 2.453399 1.411309 4.261635 3.734634 3.768920 2.825317 0.000000 4.091048 1.819961 4.205100 6.552201 7.363506 2.434987 2.812401 4.900761 5.091616 3.790429 1.403877 2.422998 0.000000 2.783705 2.785401 3.714333 7.135848 7.529653 2.843552 2.456853 5.126700 4.900925 4.300776 2.460093 1.409492 1.409865 0.000000 6.852407 7.775192 3.892474 1.270253 1.389792 3.832023 4.347934 1.501214 2.643355 2.468656 4.988062 5.758889 6.239904 6.588086 0.000000 4.654850 7.152467 2.110240 4.249718 3.238833 3.356398 2.929640 2.181472 1.111394 3.066601 4.665025 4.062363 5.414697 5.195037 3.111043 0.000000 4.837033 7.812342 2.040158 4.111019 2.710287 3.823798 3.284071 2.197905 1.103787 3.351222 5.240083 4.451915 6.012551 5.713723 2.869229 1.800772 0.000000 6.247246 5.430769 3.927750 2.470560 4.010228 2.222200 3.465566 2.120792 3.487948 1.095942 2.786408 4.656728 4.175291 4.959290 2.633145 4.017612 4.260889 0.000000 5.729180 2.930851 4.639516 5.035237 6.412167 2.180351 3.454298 4.115426 4.933095 2.761698 1.094046 3.919297 2.177391 3.450520 5.098249 5.305873 5.893227 2.582665 0.000000 2.913005 2.924104 4.588501 8.227603 8.569509 3.936192 3.444840 6.192049 5.862616 5.393150 3.451087 2.175763 2.185886 1.092641 7.663858 6.109152 6.622862 6.037488 4.354589 0.000000 8.348384 9.831681 5.359224 2.517765 1.019730 5.833708 6.134790 3.386350 3.955098 4.523824 7.041689 7.526253 8.262205 8.498093 2.066456 4.202252 3.674054 4.651957 7.154548 9.548980 0.000000 6.874300 9.166297 3.972389 3.250333 1.017734 5.059418 4.986545 2.683297 2.582185 4.040250 6.416999 6.299776 7.457279 7.433801 2.133409 2.800698 2.088741 4.574270 6.789064 8.423145 1.752484 0.000000 0.6884943 0.2725233 0.1961248 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= 173 173 173 173 173 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= 6328 NPrTT= 31709 LenC2= 5532 LenP2D= 18280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.37936407953 -1509.30413035734 0.075233722197 -1509.51968202507 -0.215551667733 -1509.51799031275 0.001691712316 -1509.62858783376 -0.110597521009 -1509.64229905077 -0.013711217005 -1509.64336861622 -0.001069565452 -1509.64356922829 -0.000200612075 -1509.64358270405 -0.000013475758 -1509.64358440335 -0.000001699298 -1509.64352213559 0.000062267757 -1509.64352242053 -0.000000284938 -1509.64352224038 0.000000180151 -1509.64352256775 -0.000000327366 -1509.64352258329 -0.000000015546 -1509.64352258429 -0.000000000992 -1509.64352258438 -0.000000000092 -1509.64352258439 -0.000000000009 -1509.64352258439 0.000000000000 -1509.64352258 19 1.505490396121e+03 -5.831849037428e+03 1.682197436443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.09601569e-01 -8.05557233e-01 -9.05449558e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006433828 -0.036981387 0.001799344 -0.033454238 0.029967899 -0.002218914 -0.004113300 -0.012417589 0.007066660 0.023886205 0.044791666 0.019650347 0.019993902 -0.007010907 -0.004929635 0.001687802 0.019657597 -0.000206043 -0.008832546 -0.009791567 -0.000131611 0.009101615 -0.005028956 0.001051315 0.013378501 -0.003874166 -0.001912721 -0.029133246 0.000661157 0.000174867 -0.002536870 0.008217823 -0.000411866 -0.000629366 0.024377214 -0.001498711 0.025808660 -0.016994571 0.001352383 -0.012594831 -0.001202011 0.000192680 -0.007407627 -0.033771572 -0.015136691 0.004963767 -0.005310377 -0.010508585 0.003430454 -0.004170834 0.004073726 0.005265004 0.004757014 0.001318789 0.001907985 0.004185716 -0.000012500 -0.003496079 -0.002306619 -0.000001049 0.004600347 0.004314868 0.002160948 -0.005392312 -0.002070396 -0.001872733 0.044791666 0.013709391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.66439385401 -1509.66442149138 -0.000027637370 -1509.66442098812 0.000000503259 -1509.66442175629 -0.000000768165 -1509.66442180871 -0.000000052417 -1509.66442182064 -0.000000011928 -1509.66442182189 -0.000000001250 -1509.66442182193 -0.000000000043 -1509.66442182193 0.000000000001 -1509.66442182192 0.000000000004 -1509.66442182 10 1.504339819184e+03 -5.780275788307e+03 1.657123621324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.14168 -0.00432 0.45055 0.01054 -0.06122 -0.35479 -0.75345 -0.06013 0.03113 0.21687 0.16288 -0.03842 -0.11343 -0.15080 0.21380 0.15057 0.23194 0.02478 -0.82829 -0.93557 -0.51457 0.62849 -0.26756 -1.51805 -0.07916 -0.41913 -0.51991 0.13399 -0.33364 0.41824 -1.74439 1.24891 0.00394 -0.84451 0.15163 -0.30174 -0.72037 -0.39194 0.38018 -0.35388 -0.27925 0.43148 0.01412 0.45262 0.82355 -0.30328 0.49847 -0.18155 0.10097 -0.00252 0.00057 0.01300 -0.00168 0.00441 -0.00123 -0.02039 -0.03786 -0.01509 0.00380 0.01000 -0.00800 0.01401 -0.00363 0.00188 -0.00983 0.02206 -0.02919 -0.02414 -0.00113 0.00635 -0.00438 -0.00779 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.22401 0.97481 1.00993 1.09271 0.92397 1.80249 1.78240 1.80239 0.22710 0.22887 0.22776 0.92284 0.66462 0.91419 0.92923 0.57223 0.96863 0.74384 1.22402 0.97469 1.01018 1.08964 0.92886 1.79139 1.79337 1.80268 0.22813 0.22797 0.22782 0.77953 0.80468 0.91707 0.74163 0.77979 0.97972 1.13235 0.85933 0.94839 0.90440 0.97775 1.17003 1.27471 0.17894 0.36141 0.43378 1.13252 0.85919 0.97362 0.85831 1.29146 1.04203 1.04126 0.44694 0.23715 0.38419 1.15914 0.83128 0.82521 0.73625 0.98150 0.97892 1.17790 0.22430 0.18153 0.54246 1.17428 0.81396 0.75260 0.39997 0.92286 0.89734 0.81146 -0.11572 -0.30765 0.23934 1.17437 0.81382 0.76743 0.31091 0.85305 0.86908 0.83007 -0.10643 0.01703 0.18012 1.17435 0.81398 0.75356 0.41202 0.90843 0.88640 0.80427 -0.01429 -0.18222 0.21941 1.17438 0.81408 0.74034 0.68864 0.72687 0.92267 0.94621 0.10101 0.11482 0.19521 1.17438 0.81389 0.75333 0.60300 0.91089 0.96606 0.73250 0.04650 0.19562 0.20863 1.17435 0.81401 0.74988 0.55530 0.90019 0.94994 0.77442 0.04192 0.18977 0.22583 1.17441 0.81392 0.73608 0.72244 0.92741 0.77695 0.85610 0.03457 -0.02333 0.26313 1.17445 0.81400 0.74320 0.67126 0.84822 0.85565 0.84343 -0.03359 -0.04589 0.25262 1.17436 0.81404 0.75250 0.53097 0.94962 0.89120 0.77960 0.15589 -0.03435 0.21133 1.17455 0.81405 0.79006 0.24477 0.89322 0.84797 0.74154 0.15005 0.03471 0.16778 0.51022 0.25245 0.51494 0.26430 0.50531 0.19841 0.50952 0.21930 0.50634 0.20978 0.48648 0.17006 0.49472 0.18755 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 N C C C C C C C C C C H H H H H H H -0.012016 -0.045012 -0.241079 -0.266677 -0.638481 0.411554 0.290566 0.224088 -0.424236 -0.404815 -0.375605 -0.281675 -0.123356 -0.225163 0.141295 0.237333 0.220756 0.296279 0.271180 0.283882 0.343459 0.317722 0.00000 9.75080123e-01 -1.01844424e+00 -4.67582404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4784 -2.5886 -1.1885 3.7757 -92.3956 -105.8032 -102.0701 -15.7457 -3.1033 1.9435 7.6941 -5.7136 -1.9805 -15.7457 -3.1033 1.9435 200.9638 13.0539 4.8039 46.0507 -84.3317 -7.3441 44.1783 1.1002 -1.7559 2.8323 -4067.7876 -1742.3343 -129.2380 -143.4686 10.3592 -2.4710 27.9047 69.0369 29.4846 -1141.4366 -819.8707 -318.2110 15.9104 16.6899 23.9245 0 -1509.6644218 4.408E-9 2.655E-5 5.7203418,-4.2479063,-1.4724355,-11.7065179,-2.3072164,1.4449593 C01 [X(C10H7Cl2N1O2)] 0.9750801 -1.0184442 -0.4675824 @ 0.000011290 0.000014943 -0.000014378 0.000040755 -0.000049181 0.000006022 -0.000048006 0.000012378 0.000032046 0.000006637 0.000048290 0.000007408 0.000020967 -0.000005006 0.000016560 -0.000019802 0.000011040 -0.000001930 0.000046140 0.000001584 -0.000019054 -0.000019158 0.000019645 0.000030262 0.000041463 0.000024413 -0.000039824 0.000008603 -0.000032650 0.000002845 0.000007106 -0.000027437 0.000005204 -0.000054591 -0.000051335 -0.000000487 -0.000076587 0.000078092 -0.000002257 0.000048248 -0.000010898 -0.000004667 0.000005287 -0.000053535 0.000001899 0.000011433 0.000001931 -0.000014182 -0.000002585 0.000000622 -0.000013887 -0.000001262 0.000003992 0.000009495 0.000002192 0.000001192 0.000008945 -0.000006183 -0.000007960 -0.000006380 -0.000005428 0.000016564 0.000008557 -0.000016520 0.000003316 -0.000012194 237.01849999999985 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000055157 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16980.inp" -scrdir="/scratch/" chk=000055157-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 000055157 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000089 0.000034 0.030919 0.007273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.290041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.1479151404 180 412 180 62 62 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 0 237.01849999999985 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555198 0.000000 3.000096 6.024809 0.000000 7.786779 7.894061 4.922713 0.000000 7.332684 8.985885 4.343978 2.315826 0.000000 4.123187 4.112724 2.465504 4.296543 4.929479 0.000000 2.792755 4.632281 1.394049 5.124504 5.141985 1.429582 0.000000 5.402140 6.542982 2.515215 2.428838 2.463157 2.466460 2.850418 0.000000 4.430166 6.873248 1.488955 3.806598 2.935859 2.872515 2.459707 1.520256 0.000000 5.259562 5.312014 2.843883 2.836957 3.702289 1.459598 2.474012 1.367664 2.491831 0.000000 4.635286 2.792004 3.747351 5.194489 6.196895 1.417904 2.461844 3.764195 4.280170 2.522305 0.000000 1.810081 4.095371 2.414237 6.506089 6.525172 2.453400 1.411309 4.261636 3.734634 3.768920 2.825317 0.000000 4.091048 1.819961 4.205101 6.552201 7.363506 2.434988 2.812401 4.900762 5.091617 3.790430 1.403878 2.422998 0.000000 2.783705 2.785401 3.714333 7.135848 7.529653 2.843553 2.456853 5.126701 4.900926 4.300776 2.460094 1.409492 1.409865 0.000000 6.852406 7.775192 3.892474 1.270253 1.389792 3.832022 4.347933 1.501213 2.643354 2.468656 4.988061 5.758889 6.239904 6.588086 0.000000 4.654850 7.152468 2.110240 4.249717 3.238832 3.356398 2.929640 2.181471 1.111394 3.066601 4.665025 4.062363 5.414697 5.195038 3.111043 0.000000 4.837033 7.812342 2.040158 4.111019 2.710287 3.823798 3.284071 2.197905 1.103787 3.351222 5.240084 4.451915 6.012551 5.713723 2.869229 1.800772 0.000000 6.247247 5.430769 3.927751 2.470560 4.010228 2.222200 3.465566 2.120792 3.487948 1.095942 2.786408 4.656729 4.175292 4.959291 2.633145 4.017612 4.260889 0.000000 5.729180 2.930851 4.639516 5.035237 6.412166 2.180351 3.454298 4.115427 4.933095 2.761698 1.094045 3.919297 2.177391 3.450520 5.098249 5.305872 5.893227 2.582666 0.000000 2.913006 2.924103 4.588501 8.227602 8.569509 3.936193 3.444840 6.192050 5.862617 5.393150 3.451087 2.175763 2.185885 1.092640 7.663858 6.109153 6.622863 6.037488 4.354588 0.000000 8.348384 9.831681 5.359224 2.517764 1.019731 5.833707 6.134790 3.386349 3.955098 4.523824 7.041689 7.526253 8.262205 8.498093 2.066456 4.202251 3.674055 4.651957 7.154548 9.548980 0.000000 6.874300 9.166297 3.972389 3.250332 1.017733 5.059418 4.986545 2.683296 2.582185 4.040251 6.416999 6.299776 7.457279 7.433801 2.133409 2.800698 2.088742 4.574271 6.789064 8.423146 1.752484 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:10,11,14,9,6,8,13,12,7,15,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:22ClClOO1NC3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s6;;s3s8;s6s8;s6;s1s7;s2s11;s12s13;s4s5s8;s9;s9;s10;s11;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6884943 0.2725233 0.1961248 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= 6328 NPrTT= 31709 LenC2= 5532 LenP2D= 18280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.41689960410 -1508.69032616800 0.726573436101 -1509.26639755070 -0.576071382708 -1509.60339746656 -0.336999915859 -1509.64031309178 -0.036915625220 -1509.66021805030 -0.019904958522 -1509.66303366213 -0.002815611828 -1509.66393601944 -0.000902357308 -1509.66432183039 -0.000385810950 -1509.66435573664 -0.000033906250 -1509.66436855016 -0.000012813515 -1509.66445442706 -0.000085876901 -1509.66445322073 0.000001206329 -1509.66445486912 -0.000001648390 -1509.66445481229 0.000000056823 -1509.66445493001 -0.000000117712 -1509.66445493412 -0.000000004110 -1509.66445493440 -0.000000000282 -1509.66445493440 0.000000000003 -1509.66445493441 -0.000000000019 -1509.66445493 20 1.504339861074e+03 -5.780275882488e+03 1.657123651339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661781. 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= 16290 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= 1.06D-14 1.45D-09 XBig12= 6.84D+02 1.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 1.40D+02 1.95D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 9.43D-01 1.84D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 1.97D-03 5.16D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 5.07D-07 9.42D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 6.00D-11 8.97D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 1.21D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.844 10.603 161.521 1.730 2.835 57.431 446.988 33.171 349.832 4.270 7.299 86.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.200S 2017-05-19T05:25:05.000+02:00 -100.71674 -100.71479 -18.82213 -18.74479 -14.03997 -10.02374 -10.00002 -9.99242 -9.98709 -9.98399 -9.95222 -9.94633 -9.94579 -9.94071 -9.94068 -9.19555 -9.19376 -7.02175 -7.01971 -7.00752 -7.00682 -7.00563 -7.00539 -1.00176 -0.95820 -0.84406 -0.83789 -0.80280 -0.78380 -0.75790 -0.71502 -0.69039 -0.63939 -0.62643 -0.56914 -0.56512 -0.52324 -0.50673 -0.50319 -0.47549 -0.45380 -0.44490 -0.43279 -0.41917 -0.40378 -0.38872 -0.38673 -0.37956 -0.37032 -0.35821 -0.35778 -0.33567 -0.31818 -0.31082 -0.29121 -0.28247 -0.27648 -0.26501 -0.24482 -0.23226 -0.22027 -0.20781 -0.11353 -0.05996 -0.04503 -0.03815 -0.01017 0.00638 0.02765 0.03934 0.07707 0.08489 0.09999 0.10827 0.12131 0.13569 0.14416 0.14901 0.16898 0.17946 0.19193 0.20868 0.21398 0.22278 0.23132 0.23736 0.24673 0.25741 0.26605 0.27866 0.29033 0.30701 0.30885 0.32284 0.33393 0.34125 0.34920 0.36067 0.36947 0.37304 0.37630 0.38354 0.39274 0.40243 0.41149 0.42103 0.43148 0.43735 0.45457 0.47261 0.48295 0.49577 0.50121 0.50721 0.52549 0.54447 0.55225 0.58088 0.59145 0.62080 0.63483 0.63761 0.65850 0.67457 0.68434 0.69193 0.73870 0.75977 0.76611 0.78215 0.79701 0.81304 0.82355 0.85373 0.86581 0.87631 0.88833 0.92791 0.93128 0.95790 0.98482 1.00403 1.02317 1.04967 1.06372 1.08611 1.11206 1.11699 1.13976 1.18337 1.24699 1.30170 1.31446 1.36591 1.37038 1.67885 1.73966 5.86019 5.87012 5.88982 5.89782 5.90199 5.90798 8.77829 8.84922 22.22536 22.41762 22.48497 22.52545 22.54895 22.58594 22.62965 22.67227 22.73764 22.76017 31.43681 41.52868 41.54582 217.67459 217.76043 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 N C C C C C C C C C C H H H H H H H -0.012064 -0.044980 -0.241040 -0.266682 -0.638477 0.411648 0.290559 0.224107 -0.424329 -0.404874 -0.375628 -0.281667 -0.123379 -0.225141 0.141281 0.237348 0.220784 0.296298 0.271184 0.283874 0.343458 0.317718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N C C C C C C C C C C -0.012064 -0.044980 -0.241040 -0.266682 0.022700 0.411648 0.290559 0.224107 0.033802 -0.108576 -0.104444 -0.281667 -0.123379 0.058733 0.141281 0.00000 1.04118307e+00 9.48786811e-01 4.71392636e-01 2.37844148e+02 1.06031114e+01 1.61521038e+02 1.73010463e+00 2.83473850e+00 5.74310145e+01 -5.4916 -0.0021 -0.0021 -0.0014 5.0214 6.7075 41.3041 52.2662 88.3760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2955 52.2573 88.3645 113.7179 141.5346 160.6568 165.2056 218.2471 243.0004 292.7432 338.4739 359.6419 386.6710 398.8635 417.5503 455.2330 497.9998 524.2399 554.5125 557.9602 569.8804 597.3167 662.2692 666.7595 714.2779 743.9082 797.0572 859.8009 868.3374 879.0072 933.9615 948.7637 956.0860 999.9537 1047.1480 1068.5219 1102.6761 1179.3351 1205.5351 1222.7097 1241.5451 1312.5181 1345.2557 1368.2871 1381.8024 1413.3733 1438.4132 1471.4280 1551.1904 1569.1430 1597.6242 1625.3316 1657.0974 2946.1124 3051.9741 3146.3085 3165.6920 3183.4725 3523.2291 3675.1799 5.6776 5.6844 3.6444 9.7904 5.2076 6.7654 20.9570 7.5010 4.3011 8.1129 7.3185 9.1434 11.5921 2.8908 5.2717 1.3233 3.6862 4.4480 5.0278 4.1468 4.3945 1.3035 6.8820 5.3103 4.4833 5.6980 7.9855 1.4424 2.5127 1.8498 7.0529 7.5308 1.5536 1.7746 1.9398 2.5592 1.7983 3.1563 1.5796 1.1970 2.1135 1.9752 3.3374 2.5912 3.3229 4.8916 3.0372 1.1322 7.6562 3.2665 8.4112 1.6410 5.7554 1.0677 1.0951 1.0925 1.0931 1.0935 1.0452 1.1038 0.0057 0.0091 0.0168 0.0746 0.0615 0.1029 0.3370 0.2105 0.1496 0.4096 0.4940 0.6968 1.0212 0.2710 0.5415 0.1616 0.5386 0.7202 0.9109 0.7606 0.8409 0.2740 1.7784 1.3909 1.3477 1.8579 2.9891 0.6282 1.1163 0.8421 3.6247 3.9940 0.8367 1.0454 1.2532 1.7216 1.2882 2.5864 1.3525 1.0544 1.9194 2.0048 3.5585 2.8583 3.7382 5.7573 3.7024 1.4442 10.8541 4.7387 12.6490 2.5541 9.3115 5.4600 6.0101 6.3719 6.4544 6.5291 7.6440 8.7843 16.2456 0.2777 1.8956 3.8847 5.2638 0.4508 0.3066 6.8568 0.8396 2.7931 1.4959 0.2742 3.1126 1.3749 7.3309 124.5623 20.0698 6.8629 26.5317 15.8915 14.9296 110.1074 39.6547 3.5125 64.4541 3.7128 33.9222 25.4070 7.1825 10.0197 35.9116 13.8504 22.8141 8.2369 9.8264 3.3303 0.7055 129.4609 26.7247 22.3236 54.1123 12.9316 323.8914 21.8499 18.7077 11.2200 106.8832 9.9667 51.9500 235.4236 8.2334 129.1477 147.9697 65.4562 25.2493 0.2538 0.0725 2.1169 59.3528 31.8203 17 17 8 8 7 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