Gaussian 09 GINC-KIMIK2106 CBGUSER 000017374 EM64L-G09RevD.01 22-Apr-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 241.44869999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7295.inp" -scrdir="/scratch/" chk=000017374.chk nprocshared=8 mem=21GB #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 000017374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 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 2 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1.8901 1.7705 1.2283 1.395 1.4018 1.0175 1.3949 1.3949 1.3948 1.087 1.3949 1.0808 1.395 1.0869 1.395 1.0872 1.5104 1.0925 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 128.1449 114.883 116.9717 119.9973 119.9975 120.0052 119.9957 120.7985 119.2058 120.0023 124.3617 115.6359 120.0068 119.0848 120.9084 119.993 119.1611 120.8459 120.0008 120.0023 119.9969 126.8719 120.4377 112.6813 107.7674 108.4747 109.1568 112.8408 109.329 109.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 2 18 19 2 18 19 -179.9937 -0.0024 -0.2227 179.7686 -1.1049 -179.9981 179.1282 0.235 -179.9945 -0.008 0.0142 -179.9993 179.9996 -0.0898 -0.0091 179.9015 -0.0149 179.995 179.9983 0.0083 0.0048 179.9807 -179.9134 0.0625 -179.9936 0.0106 -0.0037 -179.9995 179.9986 -0.0055 0.0232 -179.981 -58.8229 -178.5611 59.704 120.1502 0.412 -121.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3699 LenP2D= 12739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.38D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.01677 0.01720 0.02021 0.02090 0.02154 0.02155 0.02155 0.02156 0.02156 0.02162 0.02173 0.02400 0.03607 0.06308 0.06992 0.13541 0.14927 0.16000 0.16001 0.16020 0.16141 0.16542 0.18513 0.19461 0.21992 0.22860 0.23151 0.23469 0.24521 0.24928 0.25016 0.28527 0.34566 0.34632 0.34874 0.35150 0.35160 0.35277 0.36418 0.41259 0.42302 0.43577 0.44707 0.46259 0.46472 0.46519 0.46976 0.48220 0.55775 0.87210 RFO step: Lambda=-3.44656143D-07. 1 2 3 0.00151383 0.00000254 0.00000000 0.00000261 0.00000211 0.00000211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70974 3.59023 2.39905 2.69197 2.60211 1.94143 2.68318 2.68348 2.66248 2.07271 2.66724 2.06253 2.66562 2.06611 2.66305 2.06672 2.89582 2.07810 2.07804 2.23675 2.03592 2.01051 2.04816 2.14494 2.09009 2.10474 2.09796 2.08049 2.08769 2.09039 2.10510 2.07740 2.09852 2.10726 2.09288 2.08867 2.10163 2.08271 2.08691 2.11356 2.20399 2.03086 2.04833 2.01680 1.84825 1.84924 1.91188 1.91180 1.92364 3.14022 -0.00194 0.00058 -3.14158 -0.00088 3.13936 3.13878 -0.00415 3.14084 -0.00069 -0.00020 3.14146 -3.14081 0.00155 0.00020 -3.14063 -0.00005 -3.14128 3.14147 0.00025 0.00006 -3.14144 3.14088 -0.00062 3.14136 0.00032 -0.00060 3.14154 -3.14137 -0.00033 0.00013 3.14117 -3.13556 1.06258 -1.04929 0.00724 -2.07780 2.09351 0.00000 -0.00004 -0.00033 -0.00006 0.00015 -0.00001 0.00005 0.00004 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00001 0.00014 0.00002 -0.00001 -0.00007 0.00001 0.00007 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00007 -0.00002 0.00008 0.00011 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00017 -0.00081 -0.00039 -0.00023 0.00045 0.00001 0.00008 0.00007 0.00002 0.00001 0.00005 0.00000 0.00003 0.00005 0.00012 0.00003 0.00068 0.00011 0.00000 -0.00018 0.00002 0.00017 0.00013 0.00012 -0.00026 0.00011 0.00004 -0.00015 0.00012 0.00024 -0.00036 0.00019 -0.00019 0.00000 0.00015 -0.00013 -0.00002 0.00016 0.00015 -0.00031 -0.00015 0.00037 -0.00024 0.00063 0.00036 0.00000 -0.00035 -0.00042 -0.00022 0.00033 0.00062 -0.00038 -0.00008 0.00112 0.00185 0.00182 0.00254 0.00047 0.00018 0.00019 -0.00011 -0.00043 -0.00073 -0.00013 -0.00043 -0.00022 -0.00020 0.00007 0.00009 0.00012 -0.00026 0.00042 0.00004 0.00033 0.00021 0.00030 0.00019 -0.00028 -0.00016 0.00011 0.00022 -0.00245 -0.00309 -0.00233 -0.00311 -0.00375 -0.00299 0.00003 0.00008 -0.00019 0.00001 0.00005 -0.00007 0.00006 0.00004 -0.00005 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00012 -0.00006 0.00002 -0.00009 -0.00004 0.00014 -0.00007 0.00014 -0.00006 0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 -0.00011 0.00015 -0.00017 0.00016 -0.00005 0.00014 -0.00008 0.00000 0.00036 0.00022 0.00000 -0.00014 -0.00009 -0.00003 0.00026 0.00033 -0.00018 0.00020 -0.00004 0.00034 -0.00001 -0.00024 -0.00016 -0.00038 0.00039 0.00010 0.00001 -0.00027 0.00000 0.00036 0.00023 0.00059 -0.00045 -0.00054 -0.00017 -0.00026 0.00026 0.00035 -0.00010 -0.00001 -0.00021 -0.00041 -0.00045 -0.00026 -0.00047 -0.00050 -0.00014 -0.00073 -0.00058 -0.00022 0.00049 -0.00006 0.00014 0.00012 -0.00003 0.00004 0.00000 0.00001 0.00006 0.00005 0.00011 0.00004 0.00056 0.00005 0.00002 -0.00027 -0.00003 0.00030 0.00006 0.00026 -0.00032 0.00017 0.00001 -0.00018 0.00014 0.00023 -0.00037 0.00014 -0.00019 0.00005 0.00015 -0.00016 0.00001 0.00015 0.00013 -0.00028 -0.00019 0.00027 -0.00008 0.00046 0.00052 -0.00005 -0.00021 -0.00050 -0.00022 0.00069 0.00084 -0.00038 -0.00022 0.00103 0.00182 0.00208 0.00287 0.00030 0.00038 0.00015 0.00023 -0.00045 -0.00097 -0.00029 -0.00081 0.00016 -0.00009 0.00008 -0.00018 0.00013 0.00010 0.00065 0.00063 -0.00012 -0.00033 0.00013 -0.00007 -0.00002 0.00019 0.00000 0.00021 -0.00266 -0.00350 -0.00278 -0.00337 -0.00421 -0.00349 3.70960 3.58950 2.39847 2.69175 2.60261 1.94137 2.68331 2.68359 2.66245 2.07275 2.66724 2.06254 2.66568 2.06615 2.66316 2.06676 2.89638 2.07815 2.07806 2.23648 2.03589 2.01081 2.04822 2.14519 2.08978 2.10491 2.09797 2.08031 2.08784 2.09062 2.10472 2.07754 2.09833 2.10732 2.09303 2.08851 2.10165 2.08287 2.08704 2.11328 2.20380 2.03113 2.04825 2.01726 1.84877 1.84919 1.91167 1.91131 1.92342 3.14091 -0.00109 0.00020 3.14138 0.00014 3.14118 3.14087 -0.00128 3.14113 -0.00031 -0.00006 -3.14150 -3.14126 0.00058 -0.00009 -3.14144 0.00011 -3.14137 3.14155 0.00007 0.00019 -3.14133 3.14153 0.00001 3.14124 -0.00001 -0.00046 3.14147 -3.14139 -0.00014 0.00013 3.14138 -3.13822 1.05909 -1.05207 0.00387 -2.08201 2.09002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000051 0.006170 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.168639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1.9631 1.8999 1.2695 1.4245 1.377 1.0274 1.4199 1.42 1.4089 1.0968 1.4114 1.0914 1.4106 1.0933 1.4092 1.0937 1.5324 1.0997 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 5 5 11 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 8 9 9 4 12 12 11 18 19 18 19 19 128.1564 116.6497 115.1938 117.3507 122.8957 119.7536 120.5926 120.2043 119.203 119.6161 119.7707 120.6132 119.0263 120.2365 120.7372 119.9133 119.6721 120.4146 119.3308 119.571 121.0982 126.2794 116.36 117.3606 115.5539 105.8967 105.9536 109.5424 109.5383 110.2166 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 2 18 19 2 18 179.9216 -0.1109 0.0332 180.0007 -0.0507 179.8722 179.8391 -0.238 179.9568 -0.0393 -0.0117 -180.0078 -179.9553 0.0886 0.0114 -179.9447 -0.003 -179.982 179.9931 0.0141 0.0036 -179.991 179.9594 -0.0352 179.9869 0.0184 -0.0343 179.9972 -179.9871 -0.0187 0.0074 179.9758 -179.6545 60.8816 -60.1199 0.4148 -119.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.44869999999992 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2.441988 2.700294 3.196387 4.500223 5.556893 5.087335 6.856153 6.479511 7.235785 2.164470 1.099682 5.561649 4.689981 3.306160 7.710054 7.113792 0.000000 9.177952 2.442783 2.695160 3.201737 4.505837 5.564150 5.091308 6.863557 6.484242 7.242163 2.164394 1.099651 5.569577 4.691470 3.312736 7.718210 7.117517 1.803969 0.000000 2.0733313 0.1763337 0.1626839 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3708 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.10D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -911.588650224113 -911.502635071865 0.086015152248 -911.710340198456 -0.207705126591 -911.765779313577 -0.055439115121 -911.806478187284 -0.040698873707 -911.807187382388 -0.000709195104 -911.807366280453 -0.000178898066 -911.807374303598 -0.000008023144 -911.807375850390 -0.000001546792 -911.807375998833 -0.000000148443 -911.807376010821 -0.000000011988 -911.807376012866 -0.000000002045 -911.807376013186 -0.000000000321 -911.807376013198 -0.000000000012 -911.807376013201 -0.000000000004 -911.807376013 15 9.002729630847e+02 -3.523422925828e+03 1.020134226781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583813. IVT= 81937 IEndB= 81937 NGot= 2818572288 MDV= 2765481396 LenX= 2765481396 LenY= 2765460506 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.72642408e-01 -1.69167135e+00 -5.73388145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.026491045 0.004980355 0.002007949 -0.029065819 0.009038193 0.031665124 0.009864018 0.045232968 -0.001160058 -0.015754990 -0.003859608 -0.002601929 -0.008443474 0.010014668 -0.000823719 0.002705790 -0.009956696 0.000186908 0.011031663 0.020890772 0.000575183 0.005490659 -0.011591036 0.000485202 0.003434485 0.005908786 0.000145120 -0.008351628 -0.001254632 -0.000598659 0.004342605 -0.041450280 -0.002030205 0.013153910 -0.014089383 -0.023974304 -0.002295714 -0.006346931 -0.000081016 -0.010895388 -0.000808615 -0.000560149 -0.004057760 -0.003408842 0.000452261 0.004130725 -0.002856767 0.000355794 0.002311619 0.004116156 0.000160835 -0.000906715 -0.006485195 -0.000858858 -0.003185032 0.001926088 -0.003345478 0.045232968 0.012698926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.829826368866 -911.829848728589 -0.000022359724 -911.829843207141 0.000005521448 -911.829849244230 -0.000006037089 -911.829849458394 -0.000000214164 -911.829849467426 -0.000000009032 -911.829849467797 -0.000000000371 -911.829849467871 -0.000000000074 -911.829849467882 -0.000000000010 -911.829849468 9 8.994967298419e+02 -3.506020423755e+03 1.011788312613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583813. IVT= 81937 IEndB= 81937 NGot= 2818572288 MDV= 2765481396 LenX= 2765481396 LenY= 2765460506 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= 10296 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720050 -18.767612 -14.068423 -10.037254 -9.985789 -9.977796 -9.970588 -9.934970 -9.934563 -9.931004 -9.924143 -9.198658 -7.024173 -7.011407 -7.010229 -0.980746 -0.891776 -0.810041 -0.794605 -0.755130 -0.703874 -0.695827 -0.661078 -0.597885 -0.579547 -0.538048 -0.515483 -0.461692 -0.453024 -0.442725 -0.426946 -0.413218 -0.399725 -0.392416 -0.388845 -0.372163 -0.350326 -0.341571 -0.333294 -0.307238 -0.296516 -0.281224 -0.261787 -0.259692 -0.250611 -0.233794 -0.212441 -0.076073 -0.061341 -0.058903 -0.051319 -0.024680 0.040487 0.049836 0.054941 0.056526 0.071286 0.085567 0.098257 0.119843 0.143546 0.148807 0.154442 0.162866 0.164561 0.173039 0.204844 0.222278 0.237764 0.252002 0.261629 0.263236 0.279519 0.287385 0.297013 0.310634 0.323287 0.325559 0.338861 0.343209 0.354898 0.361898 0.369467 0.390252 0.391397 0.399653 0.407163 0.415790 0.425552 0.442525 0.458474 0.468715 0.473198 0.485110 0.527227 0.559428 0.570185 0.589924 0.601690 0.614146 0.640365 0.648339 0.678660 0.709535 0.730963 0.735905 0.763524 0.792712 0.812988 0.859887 0.885494 0.899866 0.909415 0.944689 0.958479 0.996423 1.017643 1.027491 1.053830 1.107117 1.160990 1.203532 1.263268 1.324898 1.377033 1.435021 1.659741 5.869421 5.889200 5.906203 7.460425 8.675286 22.263533 22.374531 22.505503 22.546961 22.553608 22.603338 22.670836 22.750230 31.471632 41.518188 217.553659 137.017087 29.117449 22.044339 15.957942 15.956210 15.957091 15.957414 15.954652 15.955160 15.954830 15.954443 21.398441 20.480260 20.496521 20.498386 2.446269 2.124913 1.549180 2.325959 1.047529 1.611678 1.761547 1.919400 1.561894 1.537400 1.596971 1.303528 1.570643 1.064510 1.391334 1.439145 1.461131 1.226435 1.724689 1.222597 2.308827 1.188774 1.299366 1.360603 1.465421 2.339176 2.198742 1.248704 0.759034 1.145009 2.428978 1.418758 1.794529 1.388606 2.562580 1.472058 1.908940 0.346385 0.299083 0.987715 0.856922 1.331864 1.700422 1.215334 1.500007 1.445191 1.536133 1.243318 1.488156 1.473645 1.623983 1.045043 1.696194 1.218100 1.639273 1.214536 1.365576 1.597211 1.360266 1.291202 1.445868 1.312251 1.872864 1.708286 1.214727 1.468732 2.317457 2.003400 1.913839 1.456873 1.763881 1.783079 2.485886 1.482440 2.128278 1.119218 2.313209 1.438882 3.211297 2.184390 2.090984 2.884181 3.198767 2.477753 2.533435 2.314824 2.320333 3.198709 2.403623 2.866903 2.289504 2.667793 2.539056 2.936982 2.618920 2.991516 2.895615 2.845625 2.971925 2.858758 3.081644 3.060333 3.096886 2.591249 2.763528 2.607790 2.742677 2.734497 2.804057 3.601310 3.242944 5.037430 16.518844 16.560620 16.524172 3.376231 34.765281 57.404096 57.408502 57.402554 57.402905 57.387545 57.390682 57.396101 57.381812 80.072426 105.845945 561.767767 8.994967298419D+02 PT1338.400S 2017-04-22T14:54:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H 0.029460 0.035700 -0.193876 -0.452433 0.502995 -0.439099 -0.328614 -0.141604 -0.174438 -0.268222 0.285075 -0.770063 0.234515 0.317902 0.304845 0.251179 0.253323 0.255974 0.297381 0.00000 -9.97780 -9.97059 -9.93497 -9.93456 -9.93100 -9.92414 -9.19866 -7.02417 -7.01141 -7.01023 -0.98075 -0.89178 -0.81004 -0.79460 -0.75513 -0.70387 -0.69583 -0.66108 -0.59789 -0.57955 -0.53805 -0.51548 -0.46169 -0.45302 -0.44272 -0.42695 -0.41322 -0.39973 -0.39242 -0.38884 -0.37216 -0.35033 -0.34157 -0.33329 -0.30724 -0.29652 -0.28122 -0.26179 -0.25969 -0.25061 -0.23379 -0.21244 -0.07607 -0.06134 -0.05890 -0.05132 -0.02468 0.04049 0.04984 0.05494 0.05653 0.07129 0.08557 0.09826 0.11984 0.14355 0.14881 0.15444 0.16287 0.16456 0.17304 0.20484 0.22228 0.23776 0.25200 0.26163 0.26324 0.27952 0.28739 0.29701 0.31063 0.32329 0.32556 0.33886 0.34321 0.35490 0.36190 0.36947 0.39025 0.39140 0.39965 0.40716 0.41579 0.42555 0.44253 0.45847 0.46872 0.47320 0.48511 0.52723 0.55943 0.57019 0.58992 0.60169 0.61415 0.64037 0.64834 0.67866 0.70953 0.73096 0.73590 0.76352 0.79271 0.81299 0.85989 0.88549 0.89987 0.90941 0.94469 0.95848 0.99642 1.01764 1.02749 1.05383 1.10712 1.16099 1.20353 1.26327 1.32490 1.37703 1.43502 1.65974 5.86942 5.88920 5.90620 7.46042 8.67529 22.26353 22.37453 22.50550 22.54696 22.55361 22.60334 22.67084 22.75023 31.47163 41.51819 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21420 0.78457 0.93963 1.36167 1.35760 0.18362 0.53274 0.55489 0.00771 0.02792 0.02174 0.74384 1.22402 0.97425 1.01173 1.08489 0.92629 1.80179 1.78385 1.80157 0.22773 0.22918 0.22790 0.90625 0.67843 0.90316 0.98161 0.61312 0.95333 1.13254 0.85916 0.97574 0.86681 1.29793 1.02844 1.04332 0.43899 0.22980 0.37437 1.15913 0.83112 0.82531 0.73560 0.97101 1.02166 1.13286 0.12515 0.19524 0.44021 1.17438 0.81413 0.76560 0.30462 0.80619 0.93938 0.82781 -0.10690 -0.18458 0.16197 1.17435 0.81411 0.74919 0.55290 0.91321 0.91168 0.80075 0.11602 0.15827 0.24172 1.17436 0.81408 0.75378 0.54994 0.92804 0.91381 0.78116 0.06091 0.12758 0.22618 1.17439 0.81410 0.75664 0.51380 0.92053 0.90931 0.78434 -0.00067 0.06623 0.21088 1.17440 0.81406 0.75597 0.53572 0.91052 0.92512 0.77667 -0.06120 0.12813 0.20600 1.17452 0.81403 0.74768 0.66583 0.75942 0.92946 0.83682 -0.01169 0.06999 0.25037 1.17452 0.81422 0.79248 0.22163 0.88580 0.84758 0.75721 0.05557 0.04974 0.14939 1.17447 0.81399 0.73573 0.83767 0.92476 0.70262 0.96787 0.17559 0.08274 0.25260 0.51372 0.25073 0.50433 0.18392 0.48392 0.19239 0.51200 0.23552 0.51163 0.23645 0.50380 0.19602 0.50377 0.19600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H 0.013702 -0.072928 -0.247101 -0.437292 0.497393 -0.432199 -0.329844 -0.149557 -0.165379 -0.236429 0.251868 -0.668047 0.235544 0.311752 0.323691 0.252484 0.251923 0.300187 0.300230 0.00000 -5.80421721e-01 -7.47688955e-01 1.67985282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4753 -1.9004 0.4270 2.4434 -89.4669 -85.5029 -88.4464 -0.8682 0.4677 -0.7923 -1.6615 2.3025 -0.6410 -0.8682 0.4677 -0.7923 -109.3181 61.1422 8.7260 8.4564 32.8416 -1.0648 -29.9893 21.1896 10.2328 -12.0261 -4961.5768 -770.1853 -174.2503 -456.2790 -81.7595 -368.4194 43.3636 -118.7520 66.3803 -1024.3731 -868.5909 -166.8901 25.6069 -53.1465 -120.3740 0 -911.8298495 6.04E-9 9.326E-5 -1.2352946,1.7118513,-0.4765568,-0.6455182,0.347694,-0.5890516 C01 [X(C8H7Br1Cl1N1O1)] -0.5804217 -0.747689 0.1679853 @ -0.000002517 0.000001548 -0.000003168 -0.000036107 0.000043801 0.000004294 -0.000005744 -0.000327104 0.000070550 0.000151777 -0.000103025 0.000097847 -0.000178116 0.000013274 -0.000016614 0.000061038 0.000000544 0.000008351 0.000026061 0.000006504 0.000032247 -0.000038484 -0.000007274 -0.000017120 -0.000040476 0.000005776 -0.000011860 0.000087966 0.000006412 0.000013119 0.000007960 0.000484255 -0.000132127 -0.000083364 -0.000145812 0.000036868 0.000004373 -0.000015230 -0.000001369 0.000016957 0.000015886 -0.000031815 0.000034987 -0.000008531 -0.000036288 -0.000001579 -0.000013608 0.000006475 -0.000004547 0.000013913 -0.000002098 -0.000014227 0.000029006 -0.000015301 0.000014042 -0.000000337 -0.000001990 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000017374 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.44869999999992 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19245.inp" -scrdir="/scratch/" chk=000017374-Freq.chk nprocshared=8 mem=21GB #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 000017374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 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 2 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 (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| 0.000480 0.000094 0.010395 0.003316 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.045842e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.9055502604 143 323 143 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.071848 0.000000 7.177192 4.078233 0.000000 6.202147 3.024919 2.361471 0.000000 4.779104 4.389841 3.009828 1.424530 0.000000 4.242857 4.921763 4.406231 2.429792 1.419875 0.000000 4.252968 5.508960 2.925955 2.498617 1.420035 2.456375 0.000000 2.925144 6.330611 5.407987 3.732678 2.457102 1.408926 2.841713 0.000000 2.927495 6.795006 4.284735 3.772390 2.447376 2.822197 1.411440 2.455427 0.000000 1.963109 7.132780 5.343450 4.239217 2.815997 2.429701 2.441701 1.410585 1.409225 0.000000 7.172534 2.910228 1.269522 1.376979 2.519738 3.750283 3.048451 4.965834 4.455702 5.234122 0.000000 8.616676 1.899867 2.384849 2.486737 3.863353 4.886816 4.569002 6.218116 5.969246 6.659834 1.532400 0.000000 5.091977 4.477386 4.916964 2.645260 2.187705 1.096830 3.452356 2.167044 3.919013 3.421810 4.020124 4.865683 0.000000 5.107256 5.551951 2.209374 2.746934 2.178734 3.444356 1.091444 3.933139 2.179998 3.434833 2.764649 4.274792 4.353585 0.000000 6.691545 2.382369 3.224322 1.027363 2.097052 2.560744 3.392918 3.966924 4.544240 4.760147 2.038610 2.555257 2.325673 3.759409 0.000000 3.030910 6.937703 6.442873 4.604166 3.448029 2.175290 3.935049 1.093336 3.447092 2.182114 5.905846 7.058277 2.494681 5.026475 4.655129 0.000000 3.029671 7.680354 4.717958 4.664360 3.438042 3.915855 2.171767 3.445417 1.093662 2.177729 5.138425 6.670814 5.012665 2.508672 5.514439 4.349931 0.000000 9.171422 2.441988 2.700294 3.196387 4.500223 5.556893 5.087336 6.856154 6.479510 7.235786 2.164471 1.099682 5.561649 4.689982 3.306160 7.710054 7.113792 0.000000 9.177952 2.442784 2.695159 3.201737 4.505837 5.564150 5.091308 6.863557 6.484241 7.242163 2.164394 1.099651 5.569577 4.691470 3.312736 7.718210 7.117517 1.803970 0.000000 C8H7BrClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.44869999999992 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:19BrClO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s4;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.0733318 0.1763337 0.1626839 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= 4005 NPrTT= 19760 LenC2= 3708 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.10D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 140 140 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -911.617970247770 -911.239014072971 0.378956174799 -911.635160982733 -0.396146909761 -911.815799653429 -0.180638670696 -911.822415473129 -0.006615819701 -911.828778391163 -0.006362918034 -911.829607680339 -0.000829289176 -911.829769924300 -0.000162243961 -911.829790351457 -0.000020427157 -911.829794798681 -0.000004447224 -911.829795162299 -0.000000363618 -911.829795196094 -0.000000033795 -911.829795203281 -0.000000007188 -911.829795203771 -0.000000000489 -911.829795203803 -0.000000000032 -911.829795203803 0.000000000000 -911.829795204 16 8.994966742236e+02 -3.506020300928e+03 1.011788281241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54584045. IVT= 82169 IEndB= 82169 NGot= 2818572288 MDV= 2765481164 LenX= 2765481164 LenY= 2765460274 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571951 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507821. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 4.04D+02 1.48D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 9.88D+01 2.08D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 9.35D-01 2.11D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 1.62D-03 6.92D-03. 50 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 3.23D-07 7.50D-05. 10 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 3.72D-11 7.25D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 4.14D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.672 4.099 119.391 0.011 0.010 48.002 339.251 9.734 274.664 -0.010 -0.031 69.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.100S 2017-04-22T18:56:20.000+02:00 -100.72006 -18.76761 -14.06842 -10.03725 -9.98579 -9.97780 -9.97059 -9.93497 -9.93456 -9.93101 -9.92414 -9.19866 -7.02418 -7.01141 -7.01023 -0.98075 -0.89178 -0.81004 -0.79461 -0.75514 -0.70387 -0.69583 -0.66108 -0.59788 -0.57955 -0.53805 -0.51548 -0.46169 -0.45303 -0.44272 -0.42695 -0.41322 -0.39972 -0.39242 -0.38885 -0.37216 -0.35033 -0.34157 -0.33329 -0.30724 -0.29652 -0.28123 -0.26179 -0.25967 -0.25061 -0.23379 -0.21244 -0.07607 -0.06134 -0.05891 -0.05132 -0.02468 0.04047 0.04989 0.05494 0.05653 0.07129 0.08558 0.09825 0.11984 0.14354 0.14880 0.15444 0.16286 0.16456 0.17303 0.20483 0.22227 0.23776 0.25200 0.26162 0.26324 0.27951 0.28738 0.29702 0.31066 0.32328 0.32556 0.33886 0.34319 0.35489 0.36189 0.36944 0.39022 0.39139 0.39960 0.40714 0.41578 0.42559 0.44250 0.45848 0.46871 0.47324 0.48510 0.52714 0.55942 0.57015 0.58992 0.60169 0.61411 0.64037 0.64835 0.67865 0.70954 0.73098 0.73588 0.76355 0.79271 0.81298 0.85990 0.88549 0.89985 0.90941 0.94468 0.95848 0.99642 1.01760 1.02749 1.05381 1.10710 1.16098 1.20352 1.26326 1.32489 1.37704 1.43503 1.65975 5.86939 5.88918 5.90619 7.46043 8.67528 22.26353 22.37453 22.50550 22.54696 22.55361 22.60334 22.67083 22.75023 31.47164 41.51819 217.55365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C H H H H H H H 0.013720 -0.072934 -0.247117 -0.437291 0.497240 -0.432107 -0.329745 -0.149519 -0.165417 -0.236435 0.251902 -0.668040 0.235526 0.311719 0.323686 0.252478 0.251922 0.300185 0.300227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O N C C C C C C C C 0.013720 -0.072934 -0.247117 -0.113605 0.497240 -0.196581 -0.018026 0.102959 0.086505 -0.236435 0.251902 -0.067628 0.00000 6.89363959e-01 -6.70001282e-01 5.61298056e-03 2.12672285e+02 4.09938981e+00 1.19390913e+02 1.09670966e-02 9.51115506e-03 4.80023177e+01 -7.4844 -2.7533 0.0019 0.0023 0.0030 4.2410 36.9587 56.6421 81.0478 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 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 36.9517 56.6382 81.0443 84.4480 148.0122 150.2957 223.0327 284.8392 327.2481 357.5613 391.0656 409.6628 501.7530 504.5344 567.9150 621.5316 675.9822 680.5166 709.4417 730.4065 823.0736 841.0537 849.4466 904.5488 942.5200 948.2913 985.3608 991.0549 1062.7224 1118.7255 1150.4867 1188.8902 1210.7172 1257.1651 1266.4467 1300.0933 1371.1678 1399.1512 1419.3884 1475.7511 1526.0271 1595.0888 1602.3872 1606.9470 3070.8608 3128.3247 3152.9858 3166.2953 3173.3313 3193.3288 3455.3169 7.0523 4.5196 3.5678 13.5446 5.2900 17.8141 9.0537 8.4506 5.1972 7.7150 9.1784 2.9670 6.1839 2.8050 3.1015 7.1630 6.5466 6.5438 3.2858 1.1746 1.3683 5.6625 1.4328 1.7202 6.5651 1.3677 1.3294 4.8976 2.5036 1.3481 1.1116 1.1205 3.8903 1.2316 1.8433 1.3658 5.6609 3.7266 1.1015 2.4230 2.4063 4.7275 5.8364 6.5106 1.0565 1.0903 1.1094 1.0909 1.0953 1.0959 1.0765 0.0057 0.0085 0.0138 0.0569 0.0683 0.2371 0.2653 0.4040 0.3279 0.5811 0.8270 0.2934 0.9173 0.4207 0.5894 1.6303 1.7625 1.7855 0.9744 0.3692 0.5461 2.3600 0.6091 0.8293 3.4362 0.7246 0.7605 2.8342 1.6659 0.9941 0.8669 0.9331 3.3598 1.1468 1.7419 1.3602 6.2707 4.2982 1.3075 3.1090 3.3016 7.0869 8.8293 9.9055 5.8700 6.2867 6.4981 6.4438 6.4988 6.5841 7.5724 1.6254 0.1588 16.5736 0.0376 0.0376 3.8645 0.0493 20.6956 0.3664 18.1631 1.2376 0.0116 4.1061 33.8014 3.4944 0.2138 27.0841 86.6209 4.8258 38.1012 43.4153 6.0393 67.6192 11.7549 0.5326 2.6165 2.8479 42.0405 31.1079 16.9730 0.4667 1.8982 4.2686 19.9625 8.8687 7.0306 61.4703 31.5019 21.5840 120.8166 460.6982 99.1969 42.1966 161.8216 3.5664 10.6822 0.5845 3.3395 2.7876 6.2363 83.7822 35 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.52 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.41 0.00 0.00 0.24 0.01 0.15 -0.13 -0.01 -0.15 -0.13 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.02 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