Gaussian 09 GINC-KIMIK2069 CBGUSER 000035293 EM64L-G09RevD.01 5-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 237.57290639999985 0 1 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4504.inp" -scrdir="/scratch/" chk=000035293.chk nprocshared=4 mem=3GB #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 000035293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 3 1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 20 14 21 1.7208 1.3434 1.3432 1.4105 1.4084 1.0156 1.3442 1.3428 1.3443 1.3428 1.3428 1.3428 1.3948 1.3949 1.3948 1.0871 1.395 1.0849 1.395 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 9 9 14 10 10 14 1 1 12 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 14 20 20 14 21 21 12 13 13 6 7 7 5 7 7 132.6235 114.3328 112.5924 113.4893 113.4903 113.3675 120.0072 119.984 120.0088 119.9932 120.7125 119.2943 119.9991 122.4798 117.4665 116.7962 116.8189 126.3848 120.0098 119.1994 120.7908 119.9918 119.2267 120.7789 120.0047 119.9981 119.9972 116.6789 116.6881 126.633 116.6764 116.6886 126.635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 9 9 20 20 10 10 21 21 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 12 -150.0532 29.9897 21.5076 -158.4495 0.1041 -179.9483 -171.568 8.3796 179.9315 -0.0104 -179.9455 0.0131 -179.93 0.0119 179.9381 -0.0164 -179.936 0.0186 179.9418 -0.0167 -179.9519 0.0926 0.0051 -179.9503 179.9521 2.7092 -0.0049 -177.2479 -0.0028 -179.9937 179.9533 -0.0376 0.0024 -179.4213 177.3812 -2.0425 179.9818 0.0003 -0.0274 179.991 -179.9817 -0.0001 -0.567 179.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5241 LenP2D= 17789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.22D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.01529 0.01666 0.01974 0.02123 0.02144 0.02156 0.02156 0.02156 0.02158 0.02162 0.02174 0.02365 0.02417 0.02443 0.02454 0.04331 0.06543 0.14521 0.15867 0.16000 0.16003 0.16016 0.17689 0.21578 0.22425 0.23162 0.24694 0.24960 0.25000 0.25005 0.25012 0.25125 0.25282 0.29665 0.34806 0.35147 0.35155 0.35181 0.38008 0.42144 0.42374 0.43077 0.44996 0.45091 0.46416 0.46496 0.48102 0.49898 0.51213 0.52139 0.54727 0.55950 0.56476 0.56594 0.57289 0.58940 RFO step: Lambda=-7.54690369D-07. 1 2 3 0.00135879 0.00000202 0.00000000 0.00000292 0.00000280 0.00000280 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 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 3.43923 2.60828 2.60897 2.69252 2.57971 1.93725 2.60556 2.53538 2.62834 2.52159 2.56751 2.55132 2.68575 2.68240 2.66070 2.07277 2.66570 2.06090 2.66269 2.06606 2.65994 2.06650 2.29169 2.03219 1.95930 1.98472 1.98774 1.94505 2.03146 2.16010 2.09163 2.10385 2.10003 2.07931 2.08666 2.09161 2.10492 2.12451 2.00015 2.15852 2.07426 2.10348 2.10545 2.09060 2.09225 2.10033 2.07992 2.08390 2.11937 2.03022 2.01089 2.24208 2.01771 2.01721 2.24827 3.13878 -0.00408 -0.00482 3.13551 -0.00157 3.13619 -3.14122 -0.00346 3.13937 0.00195 3.14118 -0.00192 -3.13840 -0.00072 -3.14118 -0.00093 3.14130 0.00104 3.14063 0.00055 3.14012 -0.00136 -0.00026 3.14144 -3.14001 0.00196 0.00028 -3.14094 -0.00008 3.14145 3.14140 -0.00025 0.00005 -3.14138 3.14127 -0.00016 3.14148 0.00042 -0.00005 -3.14111 -3.14147 -0.00041 -0.00004 3.14102 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00023 -0.00003 0.00002 0.00008 -0.00010 0.00005 0.00006 0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00011 -0.00005 -0.00006 -0.00003 0.00002 0.00000 -0.00010 0.00015 -0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00011 -0.00007 0.00009 0.00009 -0.00009 -0.00001 0.00007 -0.00012 0.00005 -0.00009 0.00003 0.00007 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00015 -0.00016 0.00012 0.00008 0.00003 -0.00002 0.00007 -0.00011 0.00012 -0.00008 0.00006 -0.00002 0.00005 0.00005 0.00001 -0.00001 0.00001 0.00005 0.00006 0.00014 0.00005 -0.00030 0.00029 0.00000 0.00002 0.00012 0.00011 0.00015 -0.00007 -0.00009 0.00001 -0.00001 0.00000 0.00011 0.00016 -0.00028 -0.00007 0.00009 -0.00001 0.00012 -0.00007 -0.00005 0.00001 -0.00001 0.00000 0.00006 0.00010 -0.00016 0.00001 0.00015 -0.00015 0.00006 0.00005 -0.00007 0.00311 0.00345 0.00295 0.00329 -0.00117 0.00196 -0.00102 0.00210 0.00194 -0.00147 -0.00005 0.00091 -0.00203 0.00117 -0.00076 -0.00021 0.00024 -0.00031 0.00089 -0.00008 -0.00021 0.00011 -0.00054 -0.00022 0.00001 -0.00018 0.00036 0.00017 0.00040 0.00015 0.00008 -0.00017 -0.00005 -0.00022 0.00014 -0.00003 -0.00010 -0.00009 0.00014 0.00016 -0.00007 -0.00009 0.00010 0.00009 -0.00008 0.00004 0.00001 -0.00006 -0.00028 0.00000 0.00056 -0.00011 0.00014 0.00007 -0.00019 0.00005 0.00020 0.00010 -0.00008 0.00006 -0.00005 -0.00002 0.00009 0.00004 0.00008 0.00006 0.00033 -0.00013 -0.00019 -0.00014 -0.00002 -0.00011 -0.00049 0.00063 -0.00014 0.00014 0.00001 -0.00015 -0.00010 -0.00018 0.00028 0.00037 -0.00025 -0.00013 0.00005 -0.00003 -0.00002 0.00029 -0.00010 -0.00019 0.00015 0.00009 -0.00024 -0.00015 -0.00002 0.00017 -0.00005 -0.00018 0.00023 -0.00315 -0.00334 -0.00196 -0.00215 -0.00014 0.00037 -0.00129 -0.00078 -0.00014 -0.00069 -0.00038 0.00068 -0.00051 0.00000 -0.00152 0.00089 0.00148 -0.00091 0.00110 0.00004 0.00038 0.00004 0.00056 0.00022 -0.00008 -0.00031 -0.00028 -0.00051 -0.00052 -0.00022 -0.00018 0.00012 -0.00003 0.00021 0.00020 0.00044 0.00026 0.00021 -0.00004 -0.00009 0.00002 0.00007 -0.00022 -0.00017 -0.00034 -0.00012 -0.00015 0.00006 -0.00020 0.00003 0.00054 -0.00004 0.00002 0.00018 -0.00026 0.00012 0.00018 0.00015 -0.00003 0.00007 -0.00006 0.00000 0.00014 0.00010 0.00022 0.00010 0.00003 0.00016 -0.00019 -0.00012 0.00010 0.00001 -0.00034 0.00057 -0.00023 0.00015 0.00000 -0.00015 0.00001 -0.00002 0.00001 0.00030 -0.00016 -0.00014 0.00016 -0.00010 -0.00007 0.00030 -0.00011 -0.00019 0.00021 0.00019 -0.00040 -0.00014 0.00013 0.00001 -0.00001 -0.00014 0.00015 -0.00005 0.00011 0.00099 0.00114 -0.00130 0.00232 -0.00231 0.00132 0.00181 -0.00216 -0.00043 0.00159 -0.00254 0.00117 -0.00228 0.00068 0.00171 -0.00122 0.00198 -0.00004 0.00017 0.00014 0.00002 0.00000 -0.00008 -0.00049 0.00008 -0.00034 -0.00012 -0.00007 -0.00010 -0.00004 -0.00008 -0.00002 0.00034 0.00040 0.00016 0.00012 0.00010 0.00007 -0.00005 -0.00002 -0.00012 -0.00009 3.43889 2.60817 2.60882 2.69258 2.57952 1.93727 2.60610 2.53534 2.62836 2.52178 2.56725 2.55144 2.68593 2.68255 2.66067 2.07284 2.66564 2.06089 2.66283 2.06616 2.66016 2.06660 2.29172 2.03236 1.95911 1.98459 1.98784 1.94506 2.03112 2.16067 2.09140 2.10400 2.10003 2.07916 2.08667 2.09159 2.10492 2.12482 1.99999 2.15838 2.07442 2.10338 2.10538 2.09091 2.09214 2.10014 2.08013 2.08408 2.11897 2.03007 2.01102 2.24209 2.01770 2.01707 2.24841 3.13874 -0.00397 -0.00383 3.13665 -0.00288 3.13852 3.13965 -0.00214 3.14117 -0.00020 3.14075 -0.00033 -3.14093 0.00045 3.13972 -0.00025 -3.14017 -0.00019 -3.14058 0.00051 3.14029 -0.00122 -0.00024 3.14144 -3.14008 0.00147 0.00036 -3.14128 -0.00021 3.14138 3.14130 -0.00030 -0.00003 -3.14139 -3.14158 0.00024 -3.14155 0.00054 0.00005 -3.14104 -3.14152 -0.00042 -0.00016 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000051 0.004800 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429350e-06 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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 20 14 21 1.82 1.3802 1.3806 1.4248 1.3651 1.0251 1.3788 1.3417 1.3909 1.3344 1.3587 1.3501 1.4212 1.4195 1.408 1.0969 1.4106 1.0906 1.409 1.0933 1.4076 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 9 9 14 10 10 14 1 1 12 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 14 20 20 14 21 21 12 13 13 6 7 7 5 7 7 131.3042 116.4361 112.2596 113.716 113.8892 111.443 116.3938 123.7645 119.8416 120.5415 120.3229 119.1356 119.5569 119.8402 120.6028 121.7257 114.6 123.6739 118.8461 120.5203 120.6335 119.7826 119.8772 120.3402 119.1704 119.3985 121.4312 116.3228 115.2157 128.4615 115.6062 115.5775 128.8163 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 9 9 20 20 10 10 21 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 179.839 -0.2335 -0.2761 179.6514 -0.0902 179.6905 180.0211 -0.1981 179.8725 0.112 179.9766 -0.11 -179.8169 -0.041 180.0238 -0.0533 -180.0169 0.0595 -180.0552 0.0314 179.9155 -0.0782 -0.015 179.9913 -179.9092 0.1123 0.0159 -179.9626 -0.0048 179.9918 179.9889 -0.0145 0.0029 -179.9876 -180.0187 -0.0092 -180.0064 0.0242 -0.0029 -179.9724 -179.9927 -0.0233 -0.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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0.20118 -0.27366 -0.03227 -0.44987 -0.33049 0.70708 -0.42796 0.79087 -0.84218 0.57406 0.25650 -0.12152 0.08492 0.12131 -0.40916 0.73311 0.30576 -0.26757 0.93814 1.09632 1.88379 0.47335 0.24719 0.97880 0.71987 2.66064 -0.66362 -0.07987 -0.60025 2.67931 0.70095 -0.98605 -2.05440 -0.03497 -0.02986 -0.00087 -0.08585 0.06488 -0.26080 -0.08682 -0.01187 -0.01442 -0.02329 -0.11195 -0.12890 -0.02615 0.00418 -0.06842 -0.02540 0.02290 0.02651 0.02369 -0.00367 -0.00276 -0.05331 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 -0.00005 0.00002 -0.00044 -0.00014 -0.00003 -0.00004 -0.00036 -0.00042 0.00009 0.00000 0.00000 -0.00054 0.00024 0.00014 0.00153 -0.00047 0.00602 0.02784 -0.01731 0.06930 -0.01369 0.01303 0.03218 0.05824 0.04615 -0.05900 0.03884 -0.08864 -0.02270 0.00421 0.04998 -0.03113 0.00061 -0.06762 -0.10955 0.12137 -0.09193 -0.00106 0.00839 -0.02109 0.01558 -0.10315 0.04481 0.14109 -0.01707 0.00890 0.00814 -0.01424 0.00859 0.00495 0.00532 -0.00776 -0.00191 0.00349 -0.00177 0.00241 -0.06620 -0.01008 -0.01046 -0.02942 0.02300 -0.00341 -0.01682 -0.03674 0.01245 -0.03085 -0.05596 0.03129 -0.02467 0.04342 0.02267 -0.02345 -0.06937 -0.10164 0.00602 -0.01627 -0.00648 -0.05650 0.02555 0.03339 -0.00653 0.10221 -0.01389 -0.01532 -0.00680 -0.09980 -0.02873 -0.00670 0.02066 -0.12772 0.02706 -0.01276 -0.03629 -0.01784 -0.03867 0.00621 -0.10541 0.02965 0.02154 -0.00121 0.01832 -0.02589 0.07707 0.02348 -0.02277 -0.01628 0.01091 0.05694 -0.06635 0.04538 -0.07409 -0.00553 0.00512 0.00674 0.01944 0.02852 -0.01040 0.05269 0.00307 -0.02841 0.03360 0.00275 0.06033 -0.02458 -0.04924 -0.11388 -0.04402 -0.06855 0.04764 0.10408 0.05869 0.30691 0.08408 -0.21547 0.15425 -0.14260 -0.09335 -0.30006 0.01087 0.55021 0.87382 0.50616 -0.38956 0.38480 -0.10449 0.31133 0.72391 0.00286 -0.00202 0.00080 -0.00398 -0.01805 0.03616 0.02133 -0.00118 -0.00413 0.00081 0.00966 -0.00865 0.00024 -0.00238 0.01705 0.00060 0.00020 -0.00151 0.00218 0.00025 0.00026 0.00663 0.00012 -0.00006 -0.00001 0.00068 -0.00013 0.00007 -0.00041 0.00023 0.00012 0.00033 -0.00099 0.00318 -0.00101 -0.00098 0.00172 0.00151 0.00329 0.00005 0.00002 -0.00080 0.00598 -0.00152 0.00142 -0.00330 0.00322 -0.00811 -0.00796 -0.00601 -0.01145 0.00079 0.00335 -0.00727 0.00126 -0.00967 0.00421 0.01469 -0.01544 -0.01050 -0.00139 0.01540 -0.02378 -0.00140 -0.03015 -0.05872 0.07448 -0.09347 0.00099 0.00694 -0.02443 0.01515 -0.10857 0.03138 0.11718 -0.01880 0.00536 0.02851 -0.01400 0.00937 0.00620 0.00946 -0.00670 -0.00458 0.00908 -0.02021 -0.00670 -0.27114 -0.05228 -0.04371 -0.17743 0.15559 0.04344 -0.07242 -0.55691 0.43692 -0.13803 -0.36280 0.11889 -0.01000 0.17161 0.30813 0.07878 -0.33167 -0.54312 0.16979 -0.21271 0.46844 -1.04928 0.57087 0.43229 0.02609 1.08832 -0.11912 -0.13743 0.31800 -1.20438 -0.81707 -0.78872 0.48728 -2.40419 0.25201 0.70573 -0.41548 -0.07457 -0.63807 0.32269 -0.07599 0.41198 -0.07817 0.02810 -0.01791 0.24367 0.98715 0.29242 -0.53157 -0.37031 -0.39253 1.15580 -2.32128 0.43185 -1.44325 1.66730 -0.30836 0.96595 -0.71557 -0.14557 0.44637 -0.09900 0.54069 -0.81205 -0.62386 -0.84155 0.42246 -0.64458 -0.15210 -0.16761 0.06081 0.18245 -0.26375 -0.09779 0.21285 -0.98815 -1.06920 1.11672 -2.00596 0.22396 0.00063 0.63028 -0.13107 -1.27538 -2.61255 -1.47909 1.25038 -1.20236 0.35687 -1.58387 -2.33695 -0.01921 0.05921 -0.00211 0.10972 -0.00821 -0.24374 -0.06516 0.00426 0.01078 -0.00804 -0.10955 0.13224 -0.02111 -0.01389 -0.07643 -0.00263 0.00022 0.03918 0.02102 -0.00013 0.00219 -0.04991 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97433 1.00994 1.08821 0.92259 1.78535 1.80112 1.80251 0.22809 0.22708 0.22745 0.70932 0.90704 0.91927 0.56597 0.90040 0.95846 1.13099 0.86127 1.03378 0.89492 1.20609 1.34686 1.37339 0.34783 0.42774 0.48150 1.13099 0.86127 1.03384 0.89404 1.44347 1.11396 1.36935 0.47837 0.29951 0.47950 1.15909 0.83118 0.82090 0.74582 0.95836 0.99908 1.17151 0.08658 0.19289 0.46922 1.15965 0.83037 0.88715 0.70615 1.08268 0.97987 0.91238 0.16820 0.03034 0.30206 1.15963 0.83042 0.88363 0.71048 0.91264 1.14328 0.91954 -0.09126 0.29130 0.29812 1.15965 0.83045 0.88774 0.69893 1.09892 0.95562 0.91753 0.20298 -0.00928 0.29786 1.17432 0.81412 0.76684 0.26952 0.82213 0.93553 0.84873 -0.09016 -0.14746 0.10930 1.17431 0.81409 0.75022 0.53105 0.91742 0.92277 0.80887 0.08541 0.19661 0.22365 1.17432 0.81404 0.75661 0.51506 0.94219 0.90470 0.79576 0.07822 0.09565 0.22271 1.17435 0.81438 0.78507 0.21008 0.87700 0.88246 0.80501 0.06556 0.15717 0.18533 1.17435 0.81409 0.75398 0.49706 0.93290 0.89823 0.80213 0.07944 0.01787 0.20144 1.17435 0.81404 0.75357 0.51643 0.91051 0.92566 0.79601 -0.04413 0.16247 0.19368 1.17435 0.81400 0.75319 0.61091 0.81584 0.92909 0.86188 -0.04324 0.04836 0.22110 1.17435 0.81431 0.78984 0.22627 0.81691 0.87589 0.81484 0.09353 0.15555 0.16721 1.17436 0.81429 0.79175 0.21797 0.92081 0.77682 0.80998 0.20960 0.03059 0.16398 0.49475 0.17355 0.51751 0.23675 0.51271 0.20656 0.51493 0.22618 0.51501 0.22538 2.3847 -2.3430 0.1971 3.3489 -117.4536 -95.2127 -95.6733 -3.2674 -1.0486 4.8471 -14.6737 7.5671 7.1066 -3.2674 -1.0486 4.8471 -92.7070 -27.8176 0.2374 -9.3811 -20.9643 -5.5650 -55.1538 -1.7133 0.0809 6.4596 -6855.4590 -860.3987 -147.5148 -151.9895 -26.7098 -97.5595 13.0445 11.5141 -11.2164 -1214.9804 -1057.6976 -165.4412 40.1543 -2.1979 -30.9865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.57290639999985 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 10.606613 0.000000 8.691140 4.621372 0.000000 6.052282 4.625220 4.696678 0.000000 7.062325 4.076848 2.303740 2.396713 0.000000 8.330548 2.306294 4.071131 2.319232 2.441764 0.000000 9.476104 2.312772 2.310476 4.113864 2.427690 2.425246 0.000000 4.629980 6.006047 5.233106 1.424820 3.032368 3.711173 5.201625 0.000000 4.101098 6.986353 6.652634 2.418764 4.428827 4.691297 6.483817 1.421238 0.000000 4.111616 6.653896 4.767669 2.508605 2.951674 4.481356 5.365629 1.419463 2.458154 0.000000 7.073256 3.548612 3.535744 1.365126 1.378804 1.390858 2.750565 2.541925 3.745846 3.118626 0.000000 2.792392 8.340206 7.513427 3.724015 5.432339 6.035373 7.658291 2.456841 1.407979 2.843113 4.978836 0.000000 2.794380 8.062719 5.907799 3.777216 4.309860 5.871098 6.736483 2.445444 2.822528 1.410626 4.521907 2.456658 0.000000 1.819962 8.794764 7.177359 4.232604 5.364820 6.513091 7.748079 2.810020 2.425301 2.437961 5.272034 1.409036 1.407579 0.000000 9.351866 1.380245 3.502466 3.507910 2.696714 1.334371 1.358670 4.813894 5.923350 5.334966 2.284341 7.221387 6.745500 7.555163 0.000000 8.345072 3.497387 1.380606 3.558049 1.341666 2.690545 1.350100 4.360031 5.739486 4.250642 2.277990 6.772961 5.565432 6.681158 2.238287 0.000000 6.528448 4.558067 5.514594 1.025147 3.262492 2.353736 4.564788 2.093228 2.537986 3.395746 1.993672 3.943868 4.538663 4.740330 3.678909 4.270416 0.000000 4.957875 6.849003 7.230113 2.629130 4.937125 4.639962 6.717935 2.190234 1.096864 3.454495 3.986119 2.165491 3.919377 3.417606 5.951472 6.171032 2.295748 0.000000 4.972813 6.227415 3.750170 2.764315 2.235412 4.247689 4.644634 2.178255 3.445634 1.090580 2.863014 3.933676 2.178436 3.430628 4.858044 3.414274 3.772311 4.355597 0.000000 2.925941 9.146897 8.587386 4.595518 6.468201 6.860850 8.630527 3.450016 2.177440 3.936408 5.909612 1.093311 3.446442 2.179594 8.100761 7.803974 4.631372 2.497303 5.026978 0.000000 2.924644 8.699382 5.971453 4.674493 4.745870 6.607349 7.145896 3.437635 3.916051 2.173146 5.222838 3.444880 1.093546 2.175357 7.342876 5.880908 5.514082 5.012884 2.510583 4.346149 0.000000 1.3119471 0.1779110 0.1566664 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5221 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.42D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1223.42816827498 -1223.42801707946 0.000151195520 -1223.67939362618 -0.251376546712 -1223.65701346714 0.022380159034 -1223.70740784384 -0.050394376699 -1223.70882226123 -0.001414417387 -1223.70895879321 -0.000136531985 -1223.70897605689 -0.000017263674 -1223.70898043772 -0.000004380829 -1223.70898200406 -0.000001566347 -1223.70898222830 -0.000000224238 -1223.70898215951 0.000000068796 -1223.70898234230 -0.000000182791 -1223.70898234758 -0.000000005281 -1223.70898234789 -0.000000000312 -1223.70898234793 -0.000000000037 -1223.70898234795 -0.000000000020 -1223.70898235 17 1.219895730092e+03 -5.068712663211e+03 1.531464617985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38229963e-01 -9.21800755e-01 7.75311282e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 9 9 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.042756284 0.015108940 -0.001680255 -0.021223793 -0.012755217 0.001403438 -0.001869187 0.024959034 -0.003027565 -0.030757659 -0.010446885 -0.003675250 -0.008521280 0.033264474 -0.002422698 -0.024214306 -0.017651517 0.001065253 -0.014767021 0.008128587 -0.000746205 -0.020147825 0.012650089 0.000963142 0.001775090 -0.011012176 -0.003687039 0.004408044 0.015771095 0.009976887 0.065722515 -0.017220873 0.003746353 0.005834944 -0.009569787 -0.003378406 -0.000968352 0.007665070 0.003248664 -0.025203991 -0.008740514 -0.000105930 0.023686006 0.003601703 -0.000801700 0.009096651 -0.022221667 0.002516349 -0.005049095 -0.008311553 0.001292943 -0.001591746 -0.005498250 -0.002625975 -0.005953271 -0.000124123 -0.002042179 0.004551503 -0.001834418 -0.001505607 0.002436489 0.004237989 0.001485779 0.065722515 0.015303513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.72552658380 -1223.72555639731 -0.000029813510 -1223.72555560392 0.000000793385 -1223.72555666516 -0.000001061235 -1223.72555667880 -0.000000013638 -1223.72555668607 -0.000000007274 -1223.72555668678 -0.000000000708 -1223.72555668683 -0.000000000054 -1223.72555668686 -0.000000000024 -1223.72555669 9 1.219128348922e+03 -5.036301685625e+03 1.515691935114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717273 -24.317403 -24.316038 -14.092771 -14.059385 -14.059062 -14.057802 -10.094792 -10.093552 -10.070110 -9.992609 -9.985748 -9.947753 -9.945226 -9.941352 -9.935734 -9.196262 -7.022087 -7.008288 -7.007880 -1.160011 -1.156980 -1.006505 -0.937323 -0.884081 -0.873385 -0.827802 -0.781175 -0.717625 -0.710822 -0.664001 -0.651064 -0.602786 -0.590567 -0.569917 -0.545476 -0.515357 -0.504844 -0.488011 -0.482245 -0.457156 -0.439101 -0.436025 -0.423661 -0.423266 -0.412483 -0.377702 -0.376724 -0.374241 -0.364061 -0.358520 -0.348145 -0.343697 -0.318169 -0.314109 -0.283163 -0.279129 -0.273060 -0.268267 -0.262274 -0.224328 -0.110314 -0.107842 -0.072468 -0.049684 -0.028450 0.019668 0.025640 0.028559 0.063493 0.071703 0.079043 0.117348 0.122768 0.124472 0.137044 0.141389 0.156333 0.160029 0.190422 0.195566 0.203531 0.208566 0.233574 0.244680 0.248152 0.258193 0.274658 0.283496 0.286597 0.298312 0.299978 0.301452 0.307238 0.316314 0.329443 0.332789 0.340397 0.345361 0.359579 0.365153 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2.991427 2.988167 3.016707 2.875093 3.298205 3.528488 2.903904 2.655672 3.767873 2.873455 3.781912 3.237413 3.574190 3.917403 3.245114 6.357207 6.362935 16.518728 16.515280 16.579120 34.861515 57.407565 57.397496 57.393022 57.399092 57.407955 57.407466 57.393154 57.396321 57.382927 80.074197 80.072385 80.072984 80.071098 135.438786 135.439099 561.921865 1.219128348922D+03 PT1222S Fri May 5 17:29:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F N N N N C C C C C C C C C H H H H H 0.004999 -0.104381 -0.104305 -0.434630 -0.058853 -0.057793 -0.040396 0.497153 -0.424392 -0.299261 0.043595 -0.171480 -0.202602 -0.185480 0.071310 0.089840 0.331708 0.245738 0.280730 0.258891 0.259610 0.00000 -14.05906 -14.05780 -10.09479 -10.09355 -10.07011 -9.99261 -9.98575 -9.94775 -9.94523 -9.94135 -9.93573 -9.19626 -7.02209 -7.00829 -7.00788 -1.16001 -1.15698 -1.00651 -0.93732 -0.88408 -0.87338 -0.82780 -0.78118 -0.71763 -0.71082 -0.66400 -0.65106 -0.60279 -0.59057 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-0.24850 0.10484 -0.76287 -0.35981 0.82379 -2.57237 1.15509 0.99432 0.17957 0.13627 0.26028 0.31967 0.94275 -3.49789 -0.10005 -0.38730 -0.69204 -0.62623 2.26412 0.05916 0.03987 -0.00009 0.10180 0.03118 -0.23713 -0.06399 -0.00435 0.00023 -0.00075 -0.10694 0.12909 -0.00801 -0.00834 0.07413 -0.01316 0.00713 0.04398 0.00470 0.00088 -0.00026 -0.04841 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97465 1.01030 1.08934 0.92786 1.78343 1.80159 1.80245 0.22875 0.22732 0.22783 0.67816 0.90948 0.91407 0.59031 0.93277 0.97647 1.13103 0.86126 1.03390 0.90269 1.20766 1.32883 1.37473 0.36831 0.43173 0.48842 1.13102 0.86126 1.03404 0.90175 1.43777 1.10639 1.36726 0.48349 0.32032 0.48509 1.15909 0.83117 0.82450 0.73821 0.97100 1.00904 1.15424 0.07708 0.19868 0.43757 1.15967 0.83038 0.88484 0.72341 1.06119 0.97651 0.92214 0.15231 0.07330 0.30705 1.15970 0.83038 0.88549 0.72939 0.90626 1.12274 0.92105 -0.07801 0.29836 0.30768 1.15974 0.83035 0.89336 0.72176 1.09183 0.93450 0.91745 0.20790 -0.01454 0.29269 1.17437 0.81413 0.76441 0.30794 0.80832 0.94084 0.82728 -0.08609 -0.20887 0.19292 1.17435 0.81411 0.74950 0.55427 0.91045 0.92289 0.79196 0.09434 0.16283 0.25322 1.17435 0.81407 0.75442 0.55077 0.94804 0.91220 0.76556 0.05709 0.09776 0.22586 1.17439 0.81436 0.78468 0.23079 0.87444 0.86730 0.80273 0.05537 0.13062 0.18403 1.17438 0.81411 0.75485 0.51645 0.93226 0.91124 0.77261 0.07497 0.01373 0.21747 1.17438 0.81406 0.75368 0.53976 0.90546 0.94254 0.76703 -0.05191 0.13001 0.22447 1.17449 0.81401 0.75036 0.64721 0.77166 0.93244 0.83195 -0.03846 -0.00630 0.24404 1.17441 0.81431 0.78918 0.24751 0.81590 0.86052 0.81014 0.10098 0.14851 0.17087 1.17441 0.81428 0.79152 0.23420 0.91555 0.76740 0.80355 0.20582 0.03101 0.16665 0.48630 0.16356 0.51372 0.25087 0.50470 0.17240 0.51068 0.22795 0.51033 0.22880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F N N N N C C C C C C C C C H H H H H -0.042626 -0.128554 -0.128392 -0.400579 -0.090807 -0.083019 -0.035034 0.464747 -0.427921 -0.300119 0.081288 -0.182072 -0.199481 -0.121410 0.067685 0.095621 0.350140 0.235405 0.322899 0.261367 0.260861 0.00000 1.15703410e+00 -1.00212749e+00 -1.76422716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9409 -2.5472 -0.4484 3.9164 -122.3474 -94.5221 -97.8433 -3.7371 -0.3730 0.4201 -17.4431 10.3822 7.0610 -3.7371 -0.3730 0.4201 -95.0974 -24.8642 -12.2386 -2.5390 -21.5192 -8.9350 -59.9324 -1.5202 -8.0958 10.0494 -7293.9646 -876.9184 -122.6749 -161.3966 -6.5209 -76.6914 -62.9967 2.5587 -70.8313 -1257.0684 -1123.6066 -174.6235 -24.3156 1.1079 -20.5826 0 -1223.7255567 7.797E-9 1.001E-4 -12.9685533,7.7188801,5.2496732,-2.7784072,-0.2773047,0.3123318 C01 [X(C9H5Cl1F2N4)] 1.1570341 -1.0021275 -0.1764227 @ -0.000043737 -0.000010653 0.000000273 0.000003798 -0.000001743 -0.000068586 -0.000011097 -0.000014262 0.000033542 -0.000023015 -0.000045306 0.000107995 -0.000077637 0.000223706 0.000231170 0.000040655 -0.000065755 0.000081466 -0.000044372 -0.000090791 -0.000047890 -0.000106341 0.000048687 0.000024276 0.000053483 -0.000015789 0.000014130 0.000084680 0.000083700 0.000032587 0.000097302 -0.000159689 -0.000506209 -0.000074248 -0.000025628 -0.000008296 -0.000076383 -0.000065257 -0.000022693 0.000150296 0.000049618 0.000003816 -0.000077069 0.000125418 0.000250195 0.000079323 -0.000010697 -0.000123946 -0.000008620 0.000001584 0.000009300 0.000004126 -0.000014048 -0.000006560 0.000006699 -0.000018789 -0.000007022 0.000011841 -0.000011684 -0.000002853 0.000010317 0.000017379 0.000005304 237.57290639999985 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000035293 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5ClF2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.57290639999985 0 1 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26240.inp" -scrdir="/scratch/" chk=000035293-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 000035293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 3 1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000508 0.000103 0.021625 0.006003 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.436313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.7557977122 178 416 178 61 61 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 21 21 21 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 0 237.57290639999985 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 10.606614 0.000000 8.691140 4.621373 0.000000 6.052283 4.625221 4.696679 0.000000 7.062326 4.076848 2.303739 2.396714 0.000000 8.330548 2.306294 4.071131 2.319232 2.441763 0.000000 9.476104 2.312772 2.310476 4.113865 2.427690 2.425246 0.000000 4.629980 6.006047 5.233106 1.424821 3.032368 3.711173 5.201625 0.000000 4.101099 6.986353 6.652635 2.418764 4.428828 4.691297 6.483817 1.421238 0.000000 4.111617 6.653896 4.767669 2.508605 2.951675 4.481355 5.365629 1.419463 2.458154 0.000000 7.073256 3.548612 3.535744 1.365126 1.378804 1.390858 2.750565 2.541925 3.745847 3.118626 0.000000 2.792392 8.340207 7.513426 3.724016 5.432340 6.035373 7.658291 2.456841 1.407980 2.843113 4.978837 0.000000 2.794380 8.062719 5.907799 3.777216 4.309860 5.871098 6.736483 2.445444 2.822529 1.410627 4.521907 2.456659 0.000000 1.819962 8.794764 7.177359 4.232604 5.364820 6.513091 7.748079 2.810020 2.425301 2.437961 5.272035 1.409036 1.407580 0.000000 9.351866 1.380244 3.502467 3.507910 2.696714 1.334370 1.358670 4.813894 5.923351 5.334966 2.284341 7.221388 6.745500 7.555163 0.000000 8.345072 3.497388 1.380606 3.558049 1.341666 2.690545 1.350100 4.360031 5.739486 4.250642 2.277990 6.772961 5.565432 6.681158 2.238288 0.000000 6.528449 4.558067 5.514594 1.025146 3.262492 2.353736 4.564788 2.093227 2.537986 3.395745 1.993673 3.943868 4.538662 4.740330 3.678908 4.270415 0.000000 4.957875 6.849003 7.230113 2.629130 4.937125 4.639962 6.717935 2.190234 1.096864 3.454495 3.986119 2.165491 3.919377 3.417606 5.951472 6.171032 2.295748 0.000000 4.972813 6.227415 3.750170 2.764315 2.235413 4.247689 4.644635 2.178256 3.445634 1.090580 2.863014 3.933676 2.178435 3.430628 4.858045 3.414274 3.772311 4.355597 0.000000 2.925942 9.146898 8.587386 4.595518 6.468202 6.860850 8.630527 3.450016 2.177439 3.936408 5.909613 1.093311 3.446443 2.179594 8.100761 7.803973 4.631372 2.497303 5.026978 0.000000 2.924644 8.699382 5.971453 4.674493 4.745871 6.607349 7.145896 3.437636 3.916051 2.173146 5.222838 3.444880 1.093545 2.175357 7.342876 5.880908 5.514082 5.012885 2.510583 4.346148 0.000000 C9H5ClF2N4 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 0 237.57290639999985 AuxInfo=1/0/N:12,13,9,10,14,8,15,16,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21ClFFNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s9;s10;s1s12s13;s2s6s7;s3s5s7;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3119469 0.1779109 0.1566664 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= 6105 NPrTT= 31725 LenC2= 5221 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.42D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1223.46241069151 -1223.46272473990 -0.000314048391 -1223.71703422409 -0.254309484188 -1223.70605626026 0.010977963833 -1223.72418123511 -0.018124974851 -1223.72543399074 -0.001252755637 -1223.72554499383 -0.000111003088 -1223.72555294301 -0.000007949180 -1223.72558001515 -0.000027072137 -1223.72558007295 -0.000000057806 -1223.72558015628 -0.000000083324 -1223.72558032136 -0.000000165081 -1223.72558034280 -0.000000021440 -1223.72558034409 -0.000000001287 -1223.72558034412 -0.000000000028 -1223.72558034415 -0.000000000033 -1223.72558034 16 1.219128058171e+03 -5.036300904439e+03 1.515691468211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780486. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 7.10D+02 1.78D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.27D+02 2.48D+00. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 9.03D-01 2.17D-01. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 1.84D-03 7.46D-03. 60 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.78D-07 9.77D-05. 19 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 8.39D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.81D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 333 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.746 0.483 132.919 0.041 0.106 50.977 488.104 5.595 296.973 0.162 0.286 74.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874.600S Fri May 5 17:33:23 2017 -100.71728 -24.31741 -24.31604 -14.09277 -14.05938 -14.05906 -14.05780 -10.09479 -10.09355 -10.07011 -9.99262 -9.98576 -9.94777 -9.94524 -9.94137 -9.93575 -9.19627 -7.02210 -7.00830 -7.00789 -1.16001 -1.15698 -1.00650 -0.93732 -0.88408 -0.87339 -0.82781 -0.78118 -0.71763 -0.71083 -0.66400 -0.65106 -0.60279 -0.59057 -0.56992 -0.54548 -0.51536 -0.50485 -0.48801 -0.48225 -0.45716 -0.43911 -0.43603 -0.42366 -0.42327 -0.41249 -0.37770 -0.37674 -0.37424 -0.36406 -0.35852 -0.34815 -0.34370 -0.31817 -0.31411 -0.28317 -0.27914 -0.27306 -0.26827 -0.26227 -0.22433 -0.11031 -0.10784 -0.07248 -0.04969 -0.02846 0.01967 0.02565 0.02856 0.06348 0.07170 0.07902 0.11735 0.12278 0.12448 0.13706 0.14139 0.15633 0.16008 0.19053 0.19556 0.20354 0.20857 0.23356 0.24449 0.24815 0.25821 0.27466 0.28346 0.28659 0.29832 0.30000 0.30147 0.30724 0.31630 0.32944 0.33279 0.34040 0.34527 0.35960 0.36515 0.37475 0.38046 0.38668 0.39831 0.40196 0.41515 0.43575 0.45026 0.45683 0.49809 0.50716 0.51674 0.52645 0.53604 0.55112 0.57322 0.58279 0.58852 0.60408 0.61319 0.63445 0.66122 0.66175 0.67531 0.67803 0.71125 0.72264 0.75225 0.76711 0.77204 0.80926 0.84134 0.84992 0.86132 0.88544 0.89733 0.89797 0.92728 0.93427 0.94303 0.98052 1.00067 1.01146 1.04393 1.05097 1.08618 1.14591 1.16299 1.25892 1.26029 1.30245 1.33173 1.37527 1.41893 1.45994 1.84885 1.85200 5.86098 5.89298 5.89549 8.79441 22.23699 22.34664 22.35490 22.37250 22.49956 22.53952 22.59193 22.66027 22.74148 31.41770 31.43532 31.45904 31.48336 52.92171 52.92469 217.69643 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 Cl F F N N N N C C C C C C C C C H H H H H -0.042657 -0.128557 -0.128398 -0.400561 -0.090919 -0.083046 -0.035067 0.464673 -0.427942 -0.300147 0.081245 -0.182110 -0.199535 -0.121293 0.067783 0.095686 0.350139 0.235450 0.322958 0.261395 0.260904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F F N N N N C C C C C C C C C -0.042657 -0.128557 -0.128398 -0.050421 -0.090919 -0.083046 -0.035067 0.464673 -0.192493 0.022811 0.081245 0.079285 0.061370 -0.121293 0.067783 0.095686 0.00000 -1.13099292e+00 -1.04629796e+00 -2.85853525e-03 2.65745825e+02 4.82814533e-01 1.32918687e+02 4.06384998e-02 1.06328354e-01 5.09765459e+01 -3.3661 0.0012 0.0016 0.0021 7.2887 8.5512 39.2673 47.9229 79.6253 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 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 39.2252 47.6534 79.6248 118.4573 192.4361 201.5850 203.0007 220.8006 227.2247 319.7677 343.7237 348.7595 413.4905 431.1119 508.1928 529.5069 546.2131 549.5643 622.6496 663.3140 664.2933 682.0268 707.6660 727.3100 731.0592 781.6956 820.7499 826.3171 849.0379 885.7328 944.8132 986.9588 990.6789 996.4669 1021.6455 1076.6482 1119.2673 1188.6230 1195.1483 1248.7461 1294.5477 1317.5817 1332.8166 1365.2844 1400.5612 1417.1710 1474.2238 1497.8573 1527.4184 1572.2091 1606.6439 1606.8269 3127.0389 3170.4442 3176.5921 3197.8887 3513.8573 12.9709 4.4976 12.9581 9.8567 13.6268 11.5172 10.7675 8.9933 14.9416 5.3907 5.5690 13.9359 3.0184 10.2813 2.7887 10.9612 15.1875 13.5873 7.3086 3.4037 7.4351 11.1924 3.6484 8.8059 1.8143 5.8886 1.3881 5.9169 1.3944 13.7962 1.3605 9.8958 1.3134 4.4443 8.3735 2.6160 1.3599 1.1205 4.5601 3.6663 1.4911 4.1356 10.5990 6.3495 5.8402 3.4692 2.8826 2.8400 5.4237 7.7743 4.1671 6.2605 1.0908 1.0913 1.0952 1.0956 1.0755 0.0118 0.0060 0.0484 0.0815 0.2973 0.2757 0.2614 0.2583 0.4545 0.3248 0.3877 0.9987 0.3041 1.1258 0.4243 1.8107 2.6697 2.4178 1.6694 0.8824 1.9331 3.0674 1.0765 2.7445 0.5713 2.1200 0.5509 2.3803 0.5922 6.3770 0.7155 5.6794 0.7595 2.6001 5.1494 1.7867 1.0038 0.9327 3.8377 3.3684 1.4722 4.2301 11.0932 6.9732 6.7496 4.1051 3.6911 3.7541 7.4552 11.3222 6.3376 9.5235 6.2844 6.4628 6.5115 6.6012 7.8240 0.9297 0.0790 1.0754 0.0385 1.9706 0.0560 0.7948 0.0347 0.4740 1.1620 0.0166 7.0979 0.0001 24.0226 34.5889 3.2950 3.0384 7.7446 1.4872 22.2289 2.3012 0.7154 1.8857 14.9639 14.0774 33.2666 61.7949 29.0236 63.4504 9.7449 1.9140 52.9256 2.9375 57.0500 31.3790 48.3079 22.3502 0.6478 24.0590 16.9996 10.0084 105.9987 262.1425 191.3826 136.1308 55.6888 375.8581 82.5016 687.7597 628.0292 298.2338 16.4330 10.2119 1.4797 1.5501 12.1308 56.2055 17 9 9 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 0.41 0.00 0.00 -0.07 0.00 0.00 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