Gaussian 09 GINC-KIMIK2021 CBGUSER 000183694 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.8129999999999 0 1 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16507.inp" -scrdir="/scratch/" chk=000183694.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 14.0030740 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 1.0078250 3 3 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 9 9 13 14 6 13 14 8 9 10 11 12 13 15 16 17 18 19 20 21 14 22 1.9522 1.9555 1.7092 1.7045 1.287 1.3772 1.3766 1.5342 1.55 1.539 1.5359 1.4044 1.4126 1.1149 1.0966 1.0998 1.0968 1.0997 1.0974 1.0972 1.4023 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 5 8 8 8 9 9 10 7 7 12 1 1 1 2 2 7 7 7 7 16 16 17 7 7 7 19 19 20 8 8 14 3 3 5 4 4 6 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 14 9 10 11 10 11 11 12 13 13 2 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 5 8 8 6 12 12 121.4578 119.767 106.3562 110.8896 111.0799 109.3864 111.0471 108.0888 120.9053 123.7931 115.2935 108.7543 112.2643 105.8031 112.0044 105.8683 111.755 112.0247 111.4216 113.7708 106.5766 107.4998 105.0463 111.7055 113.3029 111.2886 105.8594 106.299 107.9801 119.0321 121.3646 119.5983 114.5702 122.8519 122.5736 117.7324 120.417 121.8506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 13 6 6 5 5 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 8 8 22 22 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 6 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 3 8 4 12 12 13 12 13 12 13 1 2 15 1 2 15 1 2 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 14 22 14 22 3 5 3 5 4 6 4 6 0.5495 -178.4465 0.8192 179.1021 -0.8559 -106.2154 72.7018 134.9497 -46.1331 14.7322 -166.3506 -179.8947 57.4112 -61.1953 -60.0786 177.2273 58.6208 59.1366 -63.5575 177.836 -27.7276 -147.0223 94.4546 -144.7179 95.9875 -22.5356 94.2542 -25.0404 -143.5635 177.9883 -62.5586 59.349 -63.8665 55.5866 177.4943 56.1236 175.5767 -62.5157 -179.566 1.2531 1.4293 -177.7516 -1.551 179.2439 177.4215 -1.7836 179.8404 -0.2027 -0.9639 178.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 26851 LenC2= 5291 LenP2D= 17542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00314 0.00734 0.00999 0.01350 0.01912 0.02037 0.02039 0.02050 0.02272 0.03619 0.04912 0.05286 0.05322 0.05567 0.05715 0.05800 0.06260 0.06432 0.07516 0.13854 0.15028 0.15679 0.15759 0.15923 0.15997 0.16006 0.16036 0.16141 0.16644 0.17320 0.18371 0.18764 0.23026 0.23761 0.24415 0.24993 0.25169 0.25453 0.28238 0.28619 0.28972 0.29317 0.31387 0.32234 0.33615 0.33771 0.33937 0.33992 0.34110 0.34195 0.34405 0.35016 0.38940 0.41676 0.44435 0.45568 0.48155 0.59316 0.61941 RFO step: Lambda=-7.15827953D-07. 1 2 0.00122377 0.00000093 0.00000094 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.81916 3.82659 3.45779 3.41694 2.60874 2.55266 2.55523 2.93761 2.95145 2.95989 2.92827 2.66692 2.71267 2.07272 2.08711 2.08309 2.08101 2.08251 2.08556 2.08649 2.67037 2.05925 2.09423 2.03342 1.89068 1.88969 1.94656 1.91915 1.93742 1.87986 2.10251 2.21237 1.96751 1.90998 1.97303 1.81520 1.95854 1.82321 1.97285 1.90432 1.91415 1.96929 1.88985 1.89251 1.89206 1.90452 1.96497 1.92963 1.87811 1.87550 1.90827 2.08250 2.11496 2.08571 1.94293 2.13831 2.20193 2.02358 2.07288 2.18673 0.00631 -3.13131 0.00381 3.13296 -0.00970 -2.15404 1.03346 2.04849 -1.04720 -0.01681 -3.11250 -3.08524 1.02753 -1.02894 -1.02324 3.08953 1.03305 1.05516 -1.11526 3.11145 -0.96532 -3.03268 1.13943 -3.02793 1.18790 -0.92317 1.14194 -0.92542 -3.03649 3.13359 -1.06561 1.07445 -1.03944 1.04455 -3.09858 1.06241 -3.13679 -0.99673 -3.09503 0.05415 0.00669 -3.12731 -0.06028 3.08846 3.12420 -0.01024 -3.13987 0.00282 -0.00573 3.13695 -0.00005 -0.00005 0.00000 -0.00007 -0.00023 -0.00003 -0.00002 0.00014 -0.00014 -0.00012 -0.00004 0.00016 -0.00009 -0.00001 -0.00001 -0.00004 -0.00007 -0.00005 -0.00008 -0.00006 -0.00019 -0.00003 0.00003 0.00000 0.00004 -0.00002 0.00005 0.00001 -0.00006 -0.00003 -0.00002 0.00010 -0.00008 0.00007 -0.00009 -0.00001 0.00002 -0.00007 0.00008 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00017 0.00014 0.00003 -0.00008 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00022 0.00008 0.00011 0.00006 -0.00017 -0.00019 0.00003 -0.00013 0.00001 -0.00003 0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00009 -0.00003 -0.00003 -0.00002 -0.00004 -0.00006 0.00020 0.00020 -0.00004 -0.00023 0.00017 -0.00029 -0.00009 0.00019 -0.00010 0.00014 -0.00011 -0.00021 0.00026 -0.00009 -0.00002 0.00035 -0.00022 -0.00019 0.00007 0.00000 0.00001 0.00010 0.00006 -0.00002 -0.00007 -0.00008 0.00000 -0.00006 0.00006 0.00000 -0.00014 0.00002 0.00012 0.00002 -0.00016 0.00014 -0.00016 0.00004 -0.00013 0.00012 0.00016 0.00032 0.00034 0.00038 0.00040 0.00064 0.00066 0.00069 0.00038 0.00033 0.00092 0.00060 0.00055 0.00051 0.00019 0.00014 0.00302 0.00287 0.00313 0.00280 0.00264 0.00291 0.00291 0.00276 0.00302 0.00014 0.00016 0.00018 0.00048 0.00050 0.00052 0.00011 0.00012 0.00015 -0.00037 -0.00030 -0.00038 -0.00031 0.00019 0.00038 0.00021 0.00040 0.00017 0.00013 0.00010 0.00006 -0.00012 -0.00013 -0.00034 -0.00048 -0.00061 0.00023 0.00027 0.00030 -0.00041 -0.00032 -0.00013 0.00033 -0.00040 -0.00004 0.00002 -0.00008 -0.00016 -0.00012 -0.00012 -0.00015 -0.00043 -0.00006 0.00008 0.00008 0.00030 -0.00010 0.00075 -0.00003 -0.00073 -0.00017 0.00014 -0.00016 0.00000 0.00035 -0.00017 0.00010 -0.00012 -0.00040 0.00026 -0.00013 0.00006 0.00000 -0.00006 0.00009 0.00004 0.00020 -0.00029 -0.00001 0.00013 -0.00015 0.00013 0.00000 -0.00011 0.00012 -0.00031 0.00038 -0.00007 -0.00033 0.00042 -0.00009 0.00053 0.00099 0.00032 -0.00026 -0.00094 0.00018 0.00081 0.00010 0.00074 -0.00006 0.00057 -0.00033 -0.00056 -0.00013 -0.00029 -0.00052 -0.00010 -0.00099 -0.00122 -0.00079 -0.00125 -0.00114 -0.00123 -0.00153 -0.00142 -0.00151 -0.00051 -0.00040 -0.00049 -0.00200 -0.00188 -0.00192 -0.00161 -0.00150 -0.00154 -0.00220 -0.00208 -0.00213 0.00089 0.00080 0.00034 0.00025 -0.00208 -0.00133 -0.00149 -0.00074 -0.00021 0.00049 -0.00012 0.00058 -0.00027 -0.00035 -0.00026 -0.00038 -0.00055 0.00007 0.00009 0.00033 -0.00054 -0.00031 -0.00017 0.00037 -0.00035 -0.00001 -0.00004 -0.00014 -0.00021 -0.00015 -0.00021 -0.00018 -0.00046 -0.00007 0.00004 0.00002 0.00050 0.00010 0.00070 -0.00027 -0.00056 -0.00047 0.00005 0.00002 -0.00009 0.00049 -0.00028 -0.00011 0.00014 -0.00049 0.00024 0.00022 -0.00016 -0.00019 0.00000 0.00008 0.00005 0.00030 -0.00023 -0.00003 0.00006 -0.00023 0.00013 -0.00006 -0.00006 0.00012 -0.00045 0.00040 0.00004 -0.00031 0.00027 0.00005 0.00037 0.00103 0.00018 -0.00014 -0.00078 0.00050 0.00115 0.00048 0.00114 0.00058 0.00123 0.00037 -0.00018 0.00020 0.00062 0.00008 0.00045 -0.00048 -0.00103 -0.00065 0.00177 0.00173 0.00190 0.00127 0.00123 0.00140 0.00240 0.00236 0.00253 -0.00186 -0.00173 -0.00174 -0.00114 -0.00100 -0.00102 -0.00209 -0.00196 -0.00197 0.00052 0.00050 -0.00004 -0.00006 -0.00189 -0.00095 -0.00128 -0.00034 -0.00004 0.00062 -0.00002 0.00064 3.81889 3.82624 3.45753 3.41656 2.60819 2.55273 2.55531 2.93794 2.95091 2.95958 2.92811 2.66729 2.71231 2.07271 2.08707 2.08296 2.08080 2.08236 2.08536 2.08631 2.66992 2.05918 2.09426 2.03344 1.89118 1.88979 1.94726 1.91888 1.93686 1.87939 2.10256 2.21240 1.96742 1.91047 1.97274 1.81509 1.95868 1.82271 1.97309 1.90454 1.91399 1.96910 1.88985 1.89259 1.89212 1.90482 1.96474 1.92960 1.87817 1.87527 1.90841 2.08244 2.11490 2.08582 1.94248 2.13871 2.20197 2.02327 2.07314 2.18677 0.00668 -3.13028 0.00399 3.13282 -0.01048 -2.15354 1.03461 2.04897 -1.04607 -0.01623 -3.11126 -3.08487 1.02736 -1.02875 -1.02262 3.08961 1.03350 1.05468 -1.11628 3.11080 -0.96355 -3.03096 1.14133 -3.02666 1.18912 -0.92177 1.14434 -0.92306 -3.03396 3.13173 -1.06734 1.07271 -1.04057 1.04354 -3.09959 1.06032 -3.13875 -0.99870 -3.09451 0.05465 0.00665 -3.12737 -0.06217 3.08752 3.12292 -0.01057 -3.13990 0.00344 -0.00575 3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000057 0.004968 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.300359e-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 R20 R21 R22 1 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 9 9 13 14 6 13 14 8 9 10 11 12 13 15 16 17 18 19 20 21 14 22 2.021 2.0249 1.8298 1.8082 1.3805 1.3508 1.3522 1.5545 1.5618 1.5663 1.5496 1.4113 1.4355 1.0968 1.1045 1.1023 1.1012 1.102 1.1036 1.1041 1.4131 1.0897 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 5 8 8 8 9 9 10 7 7 12 1 1 1 2 2 7 7 7 7 16 16 17 7 7 7 19 19 20 8 8 14 3 3 5 4 4 6 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 14 9 10 11 10 11 11 12 13 13 2 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 5 8 8 6 12 12 119.9903 116.5062 108.3281 108.2715 111.5294 109.9593 111.0058 107.7078 120.465 126.7597 112.7301 109.434 113.046 104.0035 112.2163 104.4622 113.0359 109.1096 109.6728 112.8319 108.2805 108.4326 108.4071 109.1211 112.5845 110.5596 107.6076 107.4583 109.3361 119.3183 121.1782 119.5021 111.3218 122.5161 126.161 115.9428 118.767 125.2902 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 13 6 6 5 5 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 8 8 22 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 6 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 8 4 12 12 13 12 13 12 13 1 2 15 1 2 15 1 2 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 14 22 14 22 3 5 3 5 4 6 4 0.3616 -179.4109 0.2181 179.5053 -0.5556 -123.4171 59.2128 117.3697 -60.0003 -0.9629 -178.333 -176.7712 58.8734 -58.9541 -58.6275 177.017 59.1896 60.4561 -63.8994 178.2732 -55.309 -173.76 65.2847 -173.4876 68.0614 -52.8939 65.4285 -53.0226 -173.9779 179.5414 -61.0551 61.5613 -59.5553 59.8481 -177.5355 60.8717 -179.7248 -57.1084 -177.3322 3.1025 0.3836 -179.1816 -3.4539 176.9559 179.0037 -0.5865 -179.9011 0.1614 -0.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.8129999999999 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21574 0.76703 0.93618 1.35427 1.36677 0.15638 0.50417 0.51310 0.01865 0.02954 0.02914 1.21595 0.76679 1.30883 1.23446 1.11491 0.46362 0.40227 0.31885 0.02444 0.02312 0.01794 0.74383 1.22401 0.97487 1.00877 1.09898 0.90193 1.79648 1.79027 1.80192 0.22695 0.22755 0.22696 0.85283 0.77363 0.91712 0.77232 0.65428 0.92324 0.74383 1.22401 0.97473 1.00925 1.09879 0.90285 1.79345 1.79328 1.80180 0.22729 0.22732 0.22728 0.81397 0.81141 0.91252 0.71671 0.71405 0.93217 1.15992 0.83002 0.90870 0.75813 0.90633 1.13355 0.83837 -0.02581 0.22150 0.24841 1.15992 0.83004 0.90974 0.76609 1.12965 0.90129 0.84700 0.21841 -0.03051 0.25271 1.17436 0.81386 0.72889 0.47249 0.83569 0.89913 0.84669 0.02159 -0.01161 -0.04154 1.17442 0.81387 0.75787 0.35806 0.91094 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5.8166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.8129999999999 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302753 0.000000 4.854023 4.421605 0.000000 8.134838 6.032043 6.283057 0.000000 6.428027 4.850463 2.640123 3.975022 0.000000 7.168749 5.262607 3.966646 2.690169 1.380486 0.000000 2.999197 2.988537 3.363600 5.348614 3.931501 4.441487 0.000000 4.380873 3.280760 2.869237 4.095574 2.484676 2.888105 1.554517 0.000000 2.021013 2.024946 3.303474 6.339018 4.473754 5.189626 1.561839 2.526423 0.000000 3.333752 4.402924 3.389686 6.260153 4.445878 5.130952 1.566304 2.529146 2.561789 0.000000 3.370061 3.395892 4.896416 5.317910 5.040728 5.194182 1.549575 2.566261 2.564297 2.516141 0.000000 5.423352 3.849748 4.108364 2.779498 2.785874 2.456208 2.575429 1.411274 3.645331 3.602661 2.847704 0.000000 5.106270 3.922096 1.829784 4.467290 1.350812 2.365304 2.673580 1.435481 3.195730 3.203333 3.950737 2.370199 0.000000 6.701736 4.792509 4.479121 1.808165 2.323843 1.352167 3.869320 2.437536 4.807363 4.745016 4.258649 1.413101 2.659472 0.000000 2.521973 2.532354 2.501270 6.719126 4.184092 5.141303 2.232279 2.794604 1.096835 2.836047 3.537675 4.089344 2.939628 5.047154 0.000000 4.363108 5.174315 3.892238 5.870211 4.439749 4.939830 2.192209 2.710711 3.513549 1.104450 2.782643 3.467568 3.396858 4.496348 3.818021 0.000000 2.895334 4.758754 4.270327 7.150408 5.529306 6.197286 2.197938 3.490299 2.863121 1.102325 2.686100 4.485755 4.256974 5.722651 3.262748 1.788488 0.000000 3.609880 4.697382 2.642610 6.719186 4.226582 5.160149 2.237094 2.848079 2.787814 1.101226 3.502133 4.111419 3.009651 5.061144 2.616990 1.789312 1.787300 0.000000 2.848165 3.785421 5.471492 6.399990 5.993495 6.252415 2.175860 3.513113 2.788279 2.737814 1.102017 3.943803 4.811372 5.355855 3.795961 3.151542 2.443899 3.731287 0.000000 3.760882 2.936782 5.358045 5.004132 5.208277 5.191477 2.220980 2.859120 2.844154 3.508167 1.103633 2.810962 4.249525 4.148061 3.869267 3.797872 3.728068 4.401296 1.779959 0.000000 4.340627 4.387651 5.328684 4.964124 5.149475 5.129132 2.195896 2.832851 3.527382 2.728711 1.104123 2.782622 4.205845 4.099505 4.394266 2.537714 2.964089 3.781376 1.778655 1.801121 0.000000 5.456945 3.996829 5.036498 2.890883 3.873549 3.415985 2.794127 2.184373 3.923711 3.884594 2.435525 1.089711 3.389979 2.168170 4.602924 3.700513 4.576250 4.619730 3.511154 2.207365 2.217095 0.000000 0.4942155 0.1889545 0.1725299 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5671 NPrTT= 26851 LenC2= 5267 LenP2D= 17414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.20D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1365.00137313779 -1365.03170806786 -0.030334930077 -1365.17390437036 -0.142196302500 -1365.18276561707 -0.008861246709 -1365.20947142266 -0.026705805591 -1365.21214230649 -0.002670883823 -1365.21230906872 -0.000166762234 -1365.21232969808 -0.000020629356 -1365.21233097917 -0.000001281095 -1365.21233125169 -0.000000272522 -1365.21233128615 -0.000000034457 -1365.21233128989 -0.000000003738 -1365.21233129006 -0.000000000173 -1365.21233129007 -0.000000000012 -1365.21233129008 -0.000000000009 -1365.21233129 15 1.343610929170e+03 -5.321279964734e+03 1.556784526716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699035. IVT= 111510 IEndB= 111510 NGot= 939524096 MDV= 823504662 LenX= 823504662 LenY= 823473945 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.13073883e+00 -9.37096558e-01 1.04142915e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023640377 -0.001169674 0.003572781 0.008372473 -0.011067836 -0.020812069 -0.021869537 0.041759274 -0.002607839 0.033072476 -0.028910885 -0.004957532 -0.044574552 0.049887499 0.004908383 0.049708845 -0.047724880 -0.005811604 -0.000647988 -0.006280609 -0.000603296 -0.005482468 0.002053253 0.003040619 0.005391086 0.019928231 0.001319093 -0.011718095 0.006549298 0.013767142 -0.001672266 -0.010011576 0.002595286 0.005866974 -0.008032919 0.000363506 0.031450436 -0.033303473 -0.002756535 -0.031711631 0.031186665 0.004338228 -0.000270586 -0.009273002 0.003618258 0.004203286 0.000861449 0.001997530 -0.000620032 -0.005109895 -0.000490751 0.000728238 0.002461031 -0.001925902 -0.002529737 0.003411450 -0.000572137 0.001462694 -0.001997995 -0.003553956 0.004047077 0.001668026 0.003730105 0.000433686 0.003116570 0.000840693 0.049887499 0.017449748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1365.23571797669 -1365.23592741153 -0.000209434836 -1365.23591814493 0.000009266597 -1365.23593151602 -0.000013371091 -1365.23593198647 -0.000000470452 -1365.23593208674 -0.000000100263 -1365.23593210044 -0.000000013705 -1365.23593210305 -0.000000002611 -1365.23593210313 -0.000000000078 -1365.23593210316 -0.000000000035 -1365.23593210318 -0.000000000020 -1365.23593210 11 1.342792982410e+03 -5.272049256837e+03 1.532632229926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699035. IVT= 111510 IEndB= 111510 NGot= 939524096 MDV= 823504662 LenX= 823504662 LenY= 823473945 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= 15225 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 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 -100.741546 -100.735441 -14.079557 -14.078687 -10.036883 -10.031431 -10.028682 -9.999362 -9.990089 -9.977835 -9.922326 -9.921652 -9.220529 -9.214273 -7.046449 -7.040457 -7.032720 -7.031913 -7.026378 -7.025445 -0.988437 -0.855752 -0.837315 -0.812052 -0.786926 -0.751428 -0.747632 -0.743378 -0.665576 -0.646461 -0.629414 -0.613078 -0.547509 -0.516795 -0.496214 -0.461709 -0.445959 -0.435250 -0.431551 -0.428702 -0.408937 -0.394567 -0.376654 -0.368021 -0.360779 -0.354643 -0.353126 -0.340639 -0.316779 -0.312686 -0.304038 -0.302371 -0.290543 -0.284058 -0.271933 -0.268755 -0.264269 -0.258842 -0.231277 -0.131031 -0.105513 -0.096657 -0.070656 -0.060652 -0.040155 0.017326 0.020221 0.023671 0.034233 0.047923 0.052282 0.058159 0.080425 0.084096 0.095673 0.107769 0.108971 0.125592 0.135364 0.142326 0.148590 0.153343 0.160233 0.170571 0.178195 0.197070 0.213043 0.219777 0.232511 0.242882 0.261905 0.279886 0.287399 0.304954 0.306996 0.321627 0.327719 0.338080 0.350879 0.358081 0.366509 0.375495 0.379450 0.383434 0.388352 0.405631 0.423761 0.431816 0.444141 0.445607 0.449364 0.462399 0.469926 0.480177 0.492785 0.519830 0.521566 0.529072 0.538530 0.555058 0.566106 0.588732 0.608998 0.633692 0.648565 0.658703 0.675840 0.686181 0.699753 0.719228 0.762245 0.808684 0.826720 0.860736 0.882194 0.924675 0.950294 0.958353 1.016366 1.048345 1.061054 1.103323 1.112356 1.124722 1.136781 1.154436 1.173488 1.232773 1.282939 1.362998 1.399234 1.462406 5.845545 5.868372 5.868776 5.874539 5.883794 5.927052 6.530582 7.076143 8.770555 8.860858 22.269879 22.451887 22.503886 22.575071 22.580788 22.608111 22.645277 22.680473 31.422807 31.486726 217.665527 217.772723 137.016733 137.016835 22.046241 22.046496 15.954816 15.954468 15.960492 15.955664 15.960035 15.952842 15.955886 15.955504 21.398177 21.398318 20.478958 20.478655 20.497294 20.497856 20.497719 20.498577 1.950841 2.167277 1.657171 1.988430 1.719744 2.620528 0.940848 1.225591 1.415517 1.500465 1.442434 2.020163 1.469915 1.517634 1.390706 1.374865 1.406688 1.632645 1.318031 1.188799 1.586419 1.029890 1.078393 1.068771 1.480462 1.237661 1.373608 1.282357 1.794735 1.969244 2.086820 2.104514 2.296150 0.749483 0.749752 1.709517 1.315691 0.817912 2.195255 1.767804 1.735977 1.613285 1.537728 2.885751 2.692908 1.549562 0.456137 0.753216 0.436912 0.431814 0.671505 0.413788 1.117689 1.127942 1.257047 1.222268 1.347619 1.931672 1.223396 1.396816 1.680129 1.021138 1.411232 1.354811 1.492435 1.509154 1.435272 1.496072 1.175289 1.660533 1.412564 1.604529 1.466786 1.488389 1.524135 1.736619 1.665794 2.112884 2.147849 1.755948 1.943848 1.746460 1.839454 2.261347 1.939666 1.686683 1.979341 1.591975 1.899615 1.785811 2.367340 1.755827 1.430611 1.471262 1.638870 1.513925 3.533714 1.844239 2.228656 2.469849 1.797622 2.321238 2.227471 2.305685 2.378977 2.616742 2.984919 2.320968 3.117230 2.762112 2.653987 2.436860 2.618510 3.017122 2.894094 2.998885 3.050332 2.944076 3.014457 2.884256 2.990021 2.770977 2.750886 3.303295 2.952972 2.957672 2.830657 2.973252 3.349366 3.765767 3.746325 3.716332 16.512970 16.502798 16.514698 16.552214 16.571789 16.489464 3.185651 3.326204 34.803303 34.904068 57.402796 57.406300 57.394587 57.397495 57.396721 57.395529 57.392727 57.388030 80.090081 80.041864 561.909135 562.029927 1.342792982410D+03 PT1868.100S 2017-10-15T02:54:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Cl Cl N N C C C C C C C C H H H H H H H H 0.109030 0.108811 0.084055 0.075300 0.020885 0.015680 0.260441 0.547554 -0.860275 -0.753762 -0.743607 -0.205974 -0.483568 -0.325028 0.380849 0.246230 0.254445 0.257374 0.259157 0.230852 0.242855 0.278697 0.00000 -10.03143 -10.02868 -9.99936 -9.99009 -9.97783 -9.92233 -9.92165 -9.22053 -9.21427 -7.04645 -7.04046 -7.03272 -7.03191 -7.02638 -7.02545 -0.98844 -0.85575 -0.83732 -0.81205 -0.78693 -0.75143 -0.74763 -0.74338 -0.66558 -0.64646 -0.62941 -0.61308 -0.54751 -0.51679 -0.49621 -0.46171 -0.44596 -0.43525 -0.43155 -0.42870 -0.40894 -0.39457 -0.37665 -0.36802 -0.36078 -0.35464 -0.35313 -0.34064 -0.31678 -0.31269 -0.30404 -0.30237 -0.29054 -0.28406 -0.27193 -0.26876 -0.26427 -0.25884 -0.23128 -0.13103 -0.10551 -0.09666 -0.07066 -0.06065 -0.04016 0.01733 0.02022 0.02367 0.03423 0.04792 0.05228 0.05816 0.08043 0.08410 0.09567 0.10777 0.10897 0.12559 0.13536 0.14233 0.14859 0.15334 0.16023 0.17057 0.17819 0.19707 0.21304 0.21978 0.23251 0.24288 0.26190 0.27989 0.28740 0.30495 0.30700 0.32163 0.32772 0.33808 0.35088 0.35808 0.36651 0.37550 0.37945 0.38343 0.38835 0.40563 0.42376 0.43182 0.44414 0.44561 0.44936 0.46240 0.46993 0.48018 0.49279 0.51983 0.52157 0.52907 0.53853 0.55506 0.56611 0.58873 0.60900 0.63369 0.64857 0.65870 0.67584 0.68618 0.69975 0.71923 0.76225 0.80868 0.82672 0.86074 0.88219 0.92468 0.95029 0.95835 1.01637 1.04834 1.06105 1.10332 1.11236 1.12472 1.13678 1.15444 1.17349 1.23277 1.28294 1.36300 1.39923 1.46241 5.84555 5.86837 5.86878 5.87454 5.88379 5.92705 6.53058 7.07614 8.77056 8.86086 22.26988 22.45189 22.50389 22.57507 22.58079 22.60811 22.64528 22.68047 31.42281 31.48673 217.66553 217.77272 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 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 -100.74155 -100.73544 -14.07956 -14.07869 -10.03688 -10.03143 -10.02868 -9.99936 -9.99009 -9.97783 -9.92233 -9.92165 -9.22053 -9.21427 -7.04645 -7.04046 -7.03272 -7.03191 -7.02638 -7.02545 -0.98844 -0.85575 -0.83732 -0.81205 -0.78693 -0.75143 -0.74763 -0.74338 -0.66558 -0.64646 -0.62941 -0.61308 -0.54751 -0.51679 -0.49621 -0.46171 -0.44596 -0.43525 -0.43155 -0.42870 -0.40894 -0.39457 -0.37665 -0.36802 -0.36078 -0.35464 -0.35313 -0.34064 -0.31678 -0.31269 -0.30404 -0.30237 -0.29054 -0.28406 -0.27193 -0.26876 -0.26427 -0.25884 -0.23128 -0.13103 -0.10551 -0.09666 -0.07066 -0.06065 -0.04016 0.01733 0.02022 0.02367 0.03423 0.04792 0.05228 0.05816 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21719 0.76709 0.93268 1.35858 1.35249 0.18227 0.52630 0.52061 0.01727 0.02775 0.02627 1.21734 0.76730 1.32106 1.26085 1.06124 0.49410 0.44081 0.29397 0.02453 0.02569 0.01796 0.74386 1.22397 0.97531 1.00913 1.09832 0.91748 1.79554 1.78947 1.80190 0.22753 0.22825 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0.22596 0.50470 0.12233 0.50837 0.25906 0.50747 0.24456 0.50813 0.24850 0.50728 0.23795 0.50847 0.25066 0.51036 0.26395 0.50961 0.19786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Cl Cl N N C C C C C C C C H H H H H H H H 0.071506 0.075160 0.005644 0.018943 0.007668 0.005631 0.165550 0.603438 -0.768566 -0.670916 -0.707714 -0.213245 -0.426857 -0.276979 0.372971 0.232570 0.247965 0.243372 0.254776 0.240862 0.225686 0.292534 0.00000 -1.03474167e+00 -9.86954682e-01 1.25276128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6301 -2.5086 3.1842 4.8321 -131.4829 -117.8388 -114.5552 -7.1225 -2.1930 -0.3575 -10.1906 3.4535 6.7371 -7.1225 -2.1930 -0.3575 76.4495 7.6797 69.3903 25.2661 -3.3204 40.9436 40.5036 5.6283 26.5771 8.0005 -4380.8772 -1471.3033 -861.8879 0.6810 -160.4829 -2.1029 -9.2411 -152.0386 0.4287 -969.9235 -869.5456 -385.4613 -9.0609 -38.1062 12.1785 0 -1365.2359321 3.59E-9 8.327E-5 -7.5764881,2.567622,5.0088661,-5.2953837,-1.6304102,-0.2657643 C01 [X(C8H8Br2Cl2N2)] -1.0347417 -0.9869547 1.2527613 @ 0.000053148 0.000016914 0.000034158 0.000011406 0.000037891 0.000031359 0.000059425 0.000036346 -0.000070450 -0.000023534 0.000082842 -0.000004897 0.000110353 -0.000114113 0.000003658 -0.000124272 0.000149087 -0.000005264 -0.000031188 0.000026508 -0.000090705 -0.000007704 0.000278123 -0.000075358 0.000000559 -0.000145018 0.000128368 -0.000027136 -0.000018436 -0.000021554 -0.000109362 -0.000006803 0.000023102 0.000313182 -0.000079948 -0.000013746 -0.000030722 -0.000176852 0.000099889 -0.000197228 -0.000088299 0.000014391 -0.000029157 -0.000042882 -0.000059050 -0.000011626 0.000011395 -0.000008556 0.000041004 -0.000005726 -0.000031379 0.000001530 -0.000073091 -0.000024971 0.000064308 -0.000010955 0.000032936 -0.000025959 0.000063547 0.000053621 -0.000040318 0.000021564 -0.000023292 0.000003291 0.000037902 0.000007738 354.8129999999999 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000183694 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Br2Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.8129999999999 0 1 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13704.inp" -scrdir="/scratch/" chk=000183694-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 14.0030740 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 1.0078250 3 3 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000097 0.013994 0.005674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.432801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.3881456924 174 382 174 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.8129999999999 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302753 0.000000 4.854023 4.421606 0.000000 8.134837 6.032043 6.283056 0.000000 6.428026 4.850463 2.640122 3.975022 0.000000 7.168748 5.262608 3.966645 2.690169 1.380486 0.000000 2.999197 2.988538 3.363600 5.348613 3.931501 4.441486 0.000000 4.380873 3.280761 2.869236 4.095574 2.484676 2.888105 1.554517 0.000000 2.021013 2.024946 3.303474 6.339018 4.473754 5.189626 1.561839 2.526422 0.000000 3.333752 4.402925 3.389686 6.260153 4.445878 5.130952 1.566304 2.529146 2.561789 0.000000 3.370061 3.395893 4.896416 5.317910 5.040728 5.194182 1.549575 2.566261 2.564298 2.516141 0.000000 5.423351 3.849748 4.108363 2.779498 2.785874 2.456208 2.575428 1.411274 3.645331 3.602661 2.847704 0.000000 5.106270 3.922097 1.829784 4.467289 1.350811 2.365304 2.673581 1.435481 3.195730 3.203333 3.950737 2.370198 0.000000 6.701736 4.792510 4.479120 1.808165 2.323843 1.352167 3.869321 2.437536 4.807363 4.745017 4.258649 1.413101 2.659472 0.000000 2.521973 2.532354 2.501270 6.719126 4.184092 5.141303 2.232279 2.794604 1.096835 2.836048 3.537676 4.089344 2.939628 5.047154 0.000000 4.363108 5.174316 3.892238 5.870211 4.439750 4.939830 2.192209 2.710711 3.513550 1.104450 2.782643 3.467568 3.396858 4.496348 3.818022 0.000000 2.895333 4.758753 4.270327 7.150407 5.529305 6.197285 2.197937 3.490298 2.863121 1.102325 2.686099 4.485754 4.256974 5.722650 3.262748 1.788488 0.000000 3.609879 4.697383 2.642610 6.719186 4.226582 5.160148 2.237094 2.848078 2.787814 1.101226 3.502133 4.111419 3.009652 5.061145 2.616990 1.789312 1.787300 0.000000 2.848165 3.785421 5.471492 6.399990 5.993495 6.252415 2.175860 3.513113 2.788279 2.737815 1.102017 3.943803 4.811373 5.355856 3.795961 3.151542 2.443898 3.731287 0.000000 3.760882 2.936782 5.358045 5.004132 5.208278 5.191477 2.220980 2.859121 2.844155 3.508168 1.103634 2.810962 4.249525 4.148061 3.869268 3.797873 3.728068 4.401297 1.779959 0.000000 4.340626 4.387651 5.328684 4.964124 5.149476 5.129132 2.195896 2.832852 3.527382 2.728711 1.104122 2.782622 4.205845 4.099505 4.394266 2.537715 2.964088 3.781376 1.778655 1.801120 0.000000 5.456944 3.996830 5.036498 2.890883 3.873549 3.415985 2.794127 2.184374 3.923711 3.884595 2.435526 1.089711 3.389979 2.168170 4.602924 3.700513 4.576250 4.619731 3.511154 2.207366 2.217095 0.000000 C8H8Br2Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.8129999999999 AuxInfo=1/0/N:10,11,12,8,14,13,9,7,1,2,4,3,6,5/E:(1,2)(9,10)/CRV:3.3,4.3,5.3,6.3,13.2,14.2/rA:22BrBrClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;s5;;s7;s1s2s7;s7;s7;s8;s3s5s8;s4s6s12;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4942154 0.1889545 0.1725299 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= 5671 NPrTT= 26851 LenC2= 5267 LenP2D= 17414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.20D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1365.04489119984 -1365.07594417213 -0.031052972284 -1365.20732231712 -0.131378144996 -1365.21904615079 -0.011723833665 -1365.23467458890 -0.015628438118 -1365.23569112006 -0.001016531153 -1365.23586293410 -0.000171814037 -1365.23589552483 -0.000032590738 -1365.23589639267 -0.000000867837 -1365.23589664150 -0.000000248832 -1365.23589665748 -0.000000015973 -1365.23589666046 -0.000000002983 -1365.23589666061 -0.000000000150 -1365.23589666066 -0.000000000050 -1365.23589666066 0.000000000004 -1365.23589666 15 1.342793013907e+03 -5.272049039316e+03 1.532631983055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699315. IVT= 111790 IEndB= 111790 NGot= 939524096 MDV= 823504382 LenX= 823504382 LenY= 823473665 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523698 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594379. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.83D-15 1.45D-09 XBig12= 3.59D+02 5.21D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.83D-15 1.45D-09 XBig12= 1.34D+02 2.04D+00. 66 vectors produced by pass 2 Test12= 9.83D-15 1.45D-09 XBig12= 1.11D+00 1.36D-01. 66 vectors produced by pass 3 Test12= 9.83D-15 1.45D-09 XBig12= 1.61D-03 4.53D-03. 54 vectors produced by pass 4 Test12= 9.83D-15 1.45D-09 XBig12= 4.85D-07 5.79D-05. 8 vectors produced by pass 5 Test12= 9.83D-15 1.45D-09 XBig12= 5.37D-11 7.27D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.45D-09 XBig12= 1.07D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.531 -25.955 139.839 -10.662 -5.332 115.312 361.117 -64.067 278.277 -34.338 -25.337 203.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.300S 2017-10-15T03:00:11.000+02:00 -100.74156 -100.73544 -14.07956 -14.07869 -10.03689 -10.03144 -10.02868 -9.99936 -9.99009 -9.97783 -9.92233 -9.92166 -9.22054 -9.21427 -7.04646 -7.04046 -7.03273 -7.03192 -7.02638 -7.02544 -0.98844 -0.85576 -0.83732 -0.81205 -0.78693 -0.75143 -0.74763 -0.74338 -0.66558 -0.64647 -0.62941 -0.61308 -0.54751 -0.51680 -0.49622 -0.46171 -0.44596 -0.43525 -0.43155 -0.42870 -0.40894 -0.39457 -0.37666 -0.36803 -0.36078 -0.35465 -0.35313 -0.34064 -0.31678 -0.31269 -0.30404 -0.30237 -0.29055 -0.28405 -0.27192 -0.26876 -0.26427 -0.25884 -0.23128 -0.13103 -0.10551 -0.09665 -0.07065 -0.06065 -0.04016 0.01730 0.02015 0.02366 0.03421 0.04789 0.05226 0.05811 0.08041 0.08408 0.09568 0.10777 0.10897 0.12558 0.13537 0.14232 0.14858 0.15333 0.16023 0.17056 0.17819 0.19707 0.21305 0.21978 0.23253 0.24291 0.26193 0.27990 0.28741 0.30499 0.30699 0.32162 0.32771 0.33809 0.35090 0.35813 0.36653 0.37554 0.37946 0.38345 0.38836 0.40561 0.42376 0.43182 0.44415 0.44562 0.44934 0.46240 0.46991 0.48026 0.49276 0.51984 0.52156 0.52907 0.53852 0.55506 0.56611 0.58875 0.60897 0.63369 0.64854 0.65870 0.67587 0.68618 0.69975 0.71923 0.76219 0.80867 0.82671 0.86073 0.88220 0.92468 0.95028 0.95834 1.01636 1.04834 1.06108 1.10333 1.11235 1.12471 1.13677 1.15444 1.17349 1.23278 1.28297 1.36302 1.39924 1.46242 5.84559 5.86834 5.86873 5.87453 5.88378 5.92703 6.53058 7.07614 8.77056 8.86085 22.26988 22.45189 22.50389 22.57507 22.58079 22.60810 22.64528 22.68047 31.42280 31.48672 217.66552 217.77271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Cl Cl N N C C C C C C C C H H H H H H H H 0.071504 0.075093 0.005716 0.018957 0.007635 0.005584 0.165996 0.603389 -0.768654 -0.670980 -0.707792 -0.213427 -0.426881 -0.276864 0.372948 0.232563 0.247945 0.243384 0.254762 0.240880 0.225678 0.292563 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 Br Br Cl Cl N N C C C C C C C C 0.071504 0.075093 0.005716 0.018957 0.007635 0.005584 0.165996 0.603389 -0.395706 0.052912 0.013529 0.079136 -0.426881 -0.276864 0.00000 -9.15376156e-01 -5.73053248e-01 1.56474949e+00 2.01531380e+02 -2.59553027e+01 1.39838662e+02 -1.06623402e+01 -5.33242626e+00 1.15312437e+02 -7.3229 -2.6434 -0.0017 0.0008 0.0012 9.0010 33.4931 38.6101 66.6179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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