Gaussian 09 GINC-KIMIK2034 CBGUSER 000179263 EM64L-G09RevD.01 8-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 566.3731096 0 1 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1970.inp" -scrdir="/scratch/" chk=000179263.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 000179263 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 79 79 79 35 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 12 13 13 14 14 15 17 18 19 19 21 21 17 18 22 23 14 23 20 20 20 16 13 16 25 15 23 24 17 18 15 16 20 19 21 22 24 22 26 1.8834 1.8825 1.8953 1.6766 1.7234 1.7712 1.3423 1.3441 1.3357 1.2094 1.4279 1.4082 1.0253 1.4022 1.3217 1.1548 1.4036 1.4048 1.3758 1.4835 1.5063 1.4009 1.3957 1.4096 1.4322 1.399 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 14 13 13 16 15 10 10 17 5 5 15 11 11 14 9 9 10 1 1 13 2 2 13 17 17 22 6 6 6 7 7 8 18 18 22 3 3 19 4 4 5 5 10 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 16 25 25 23 17 18 18 15 16 16 14 20 20 10 14 14 13 19 19 13 21 21 22 24 24 7 8 15 8 15 15 22 26 26 19 21 21 5 11 11 89.9356 122.0996 116.5173 121.2329 111.2719 118.7877 121.2893 119.9156 110.2198 117.2005 132.4949 115.304 117.8263 126.8685 123.2894 123.4696 113.1483 116.0832 123.6376 120.279 116.158 123.3454 120.4869 118.8912 120.3205 120.7874 104.3004 104.3214 113.1587 104.4257 112.946 116.4809 119.1375 120.2252 120.6369 118.9463 119.7738 121.2797 121.8423 124.9064 113.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 12 12 24 24 19 19 3 3 -1 -2 179.8733 estimate D2E/DX2|estimate D2E/DX2 179.9721 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 14 14 16 16 25 25 13 13 25 25 23 23 15 15 10 10 18 18 10 10 17 17 5 5 16 16 5 5 15 15 11 11 11 14 14 14 1 1 13 13 2 2 13 13 17 17 24 24 18 18 26 26 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 14 14 23 23 13 13 13 13 16 16 16 16 15 15 23 23 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 15 16 4 11 17 18 17 18 9 14 9 14 14 20 4 5 1 19 1 19 2 21 2 21 11 20 11 20 9 10 9 10 6 7 8 6 7 8 22 24 22 24 22 26 22 26 3 21 3 21 3 19 3 19 1.2314 178.3026 179.27 -0.9575 115.5904 -65.3953 -60.0032 119.0112 -0.6256 -177.2306 174.7627 -1.8422 0.5967 -179.0441 -179.842 0.3937 -0.8988 179.2539 -179.927 0.2257 -1.1058 179.9899 177.8976 -1.0067 -1.309 178.2939 -177.7754 1.8275 -58.176 118.4219 118.0956 -65.3065 133.7011 -108.0807 12.7928 -45.893 72.3253 -166.8013 -179.2668 0.4067 0.5684 -179.7581 -177.8585 1.9168 0.9642 -179.2605 179.5439 -0.61 -0.128 179.7181 179.6915 -0.1533 -0.0829 -179.9277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 11781 NPrTT= 58774 LenC2= 9767 LenP2D= 30638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 3.43D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00766 0.01188 0.01429 0.01544 0.01624 0.01645 0.01811 0.01919 0.02005 0.02031 0.02038 0.02060 0.02063 0.02105 0.02111 0.02130 0.02547 0.03595 0.04503 0.07031 0.07702 0.10053 0.11523 0.15853 0.15995 0.18667 0.19029 0.19080 0.21950 0.22283 0.22935 0.23707 0.24573 0.24810 0.24985 0.24994 0.24998 0.24999 0.25001 0.25136 0.25260 0.25392 0.25435 0.26603 0.27347 0.29167 0.30452 0.32197 0.33709 0.34032 0.34824 0.36082 0.40194 0.40806 0.41697 0.42204 0.42382 0.43497 0.44143 0.44724 0.45185 0.45978 0.46291 0.47332 0.52765 0.54907 0.57402 0.59305 0.65582 0.96980 1.28826 RFO step: Lambda=-1.37528699D-06. 1 2 3 0.00170349 0.00000326 0.00000000 0.00000285 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.67433 3.66192 3.66802 3.35006 3.41682 3.43236 2.67638 2.73656 2.61700 2.39306 2.69021 2.63366 1.93948 2.63799 2.48342 2.25829 2.68291 2.69005 2.64503 2.82582 2.84646 2.69249 2.66294 2.69351 2.71087 2.65555 2.06323 1.51444 2.12830 2.05454 2.08252 1.93226 2.09830 2.13098 2.05360 1.91220 1.99448 2.37559 2.03674 2.04180 2.20415 2.15070 2.09051 2.04181 2.07609 2.07434 2.13271 2.10906 2.05391 2.11926 2.05628 2.11235 2.11451 1.83189 1.88106 1.96303 1.85612 1.93722 1.98500 2.08837 2.09475 2.09979 2.09576 2.07238 2.11500 2.09485 2.15935 2.02896 3.13589 3.14442 0.01556 3.11880 3.13360 -0.01508 2.05203 -1.11676 -0.88633 2.22806 -0.03668 3.12459 2.89852 -0.22340 0.00369 -3.10632 -3.13929 0.00968 -0.01329 3.13811 -3.12887 0.02253 -0.07125 3.11821 3.04381 -0.04992 -0.01479 3.09188 -3.10594 0.00073 -0.31966 2.80297 2.76979 -0.39077 2.11974 -2.11694 -0.02481 -0.98684 1.05966 -3.13139 -3.11687 0.01501 0.01493 -3.13637 -3.05617 0.06058 0.03902 -3.12742 3.12383 -0.02697 -0.00804 3.12434 3.13325 0.00074 0.01657 -3.11593 0.00003 0.00002 0.00008 0.00014 0.00004 0.00009 0.00014 -0.00012 0.00007 -0.00005 -0.00004 -0.00011 -0.00001 0.00003 -0.00012 -0.00002 0.00008 -0.00018 -0.00009 -0.00001 -0.00006 0.00007 0.00006 0.00012 0.00007 -0.00001 0.00000 -0.00007 -0.00005 -0.00002 0.00008 -0.00003 0.00015 -0.00020 0.00005 0.00003 0.00018 -0.00020 0.00002 0.00024 -0.00026 0.00000 0.00013 -0.00013 0.00002 0.00001 -0.00003 -0.00013 0.00013 0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 0.00003 0.00007 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00011 0.00006 0.00006 0.00006 -0.00033 0.00002 0.00003 -0.00004 0.00000 0.00004 0.00005 -0.00003 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00013 0.00004 0.00024 -0.00015 0.00050 -0.00007 0.00056 -0.00011 0.00003 -0.00011 0.00002 0.00000 0.00001 -0.00017 0.00007 0.00003 -0.00010 -0.00001 0.00000 -0.00009 0.00001 0.00002 0.00007 0.00005 -0.00003 0.00001 -0.00008 0.00009 -0.00003 0.00009 0.00004 0.00022 -0.00021 -0.00001 0.00010 0.00066 -0.00072 0.00000 0.00021 -0.00020 0.00012 0.00019 -0.00032 0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00005 -0.00001 0.00003 -0.00003 -0.00010 0.00019 0.00006 0.00014 -0.00020 -0.00008 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00019 0.00025 -0.00006 0.00028 -0.00364 -0.00015 0.00081 -0.00091 0.00074 0.00137 0.00143 0.00050 0.00056 -0.00181 -0.00142 -0.00094 -0.00055 0.00097 0.00060 0.00062 -0.00110 0.00011 0.00007 0.00005 0.00001 0.00008 -0.00022 0.00015 -0.00015 -0.00042 0.00001 -0.00174 -0.00131 -0.00284 -0.00323 -0.00149 -0.00188 0.00232 0.00211 0.00208 0.00190 0.00169 0.00166 0.00004 -0.00005 0.00008 -0.00001 -0.00009 -0.00003 0.00020 0.00026 -0.00020 -0.00003 -0.00012 0.00005 0.00007 -0.00010 0.00001 -0.00016 0.00013 -0.00003 0.00032 0.00006 0.00027 -0.00026 0.00025 -0.00063 0.00021 -0.00008 0.00008 -0.00022 -0.00003 0.00006 -0.00004 -0.00009 0.00010 -0.00005 -0.00001 0.00005 0.00001 0.00012 0.00009 0.00013 0.00008 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00023 -0.00008 -0.00013 0.00005 0.00008 -0.00005 -0.00035 0.00034 -0.00001 0.00031 -0.00029 -0.00019 0.00016 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00012 -0.00011 -0.00007 0.00009 -0.00002 -0.00006 -0.00036 0.00006 -0.00005 0.00019 0.00019 0.00011 -0.00002 -0.00010 0.00007 -0.00005 -0.00002 -0.00018 0.00000 0.00017 0.00070 -0.00213 0.00157 0.00040 0.00048 -0.00240 -0.00052 -0.00030 -0.00167 -0.00145 0.00072 0.00015 0.00186 0.00128 -0.00111 -0.00138 -0.00054 0.00245 0.00025 0.00030 0.00005 0.00009 -0.00033 -0.00040 -0.00013 -0.00019 -0.00067 -0.00036 0.00089 0.00120 0.00268 0.00324 0.00108 0.00163 -0.00294 -0.00285 -0.00265 -0.00324 -0.00315 -0.00295 0.00004 -0.00010 0.00000 -0.00015 0.00014 0.00002 0.00020 0.00008 -0.00008 0.00001 0.00007 0.00015 -0.00002 -0.00011 0.00009 0.00001 0.00016 0.00010 0.00036 0.00030 0.00011 0.00024 0.00018 -0.00008 0.00010 -0.00005 -0.00003 -0.00020 -0.00003 0.00007 -0.00021 -0.00002 0.00013 -0.00015 -0.00002 0.00006 -0.00009 0.00013 0.00011 0.00020 0.00013 -0.00004 0.00000 -0.00015 0.00008 -0.00005 0.00032 -0.00004 0.00009 -0.00015 0.00007 0.00005 0.00032 -0.00038 -0.00001 0.00052 -0.00049 -0.00007 0.00035 -0.00029 -0.00002 0.00003 -0.00001 -0.00008 0.00016 -0.00006 -0.00008 0.00012 -0.00005 -0.00016 -0.00018 0.00012 0.00008 -0.00001 0.00011 0.00009 -0.00003 -0.00006 0.00008 -0.00005 -0.00003 -0.00037 0.00025 0.00011 0.00098 -0.00577 0.00142 0.00121 -0.00044 -0.00165 0.00085 0.00113 -0.00117 -0.00089 -0.00109 -0.00127 0.00092 0.00074 -0.00014 -0.00078 0.00008 0.00135 0.00036 0.00037 0.00010 0.00010 -0.00025 -0.00061 0.00002 -0.00034 -0.00109 -0.00036 -0.00084 -0.00012 -0.00016 0.00001 -0.00041 -0.00024 -0.00062 -0.00074 -0.00056 -0.00134 -0.00146 -0.00128 0.00008 -0.00015 0.00008 -0.00015 0.00005 -0.00001 0.00040 0.00034 -0.00028 -0.00002 -0.00005 0.00021 0.00005 -0.00021 0.00010 -0.00015 3.67450 3.66202 3.66838 3.35036 3.41694 3.43260 2.67657 2.73648 2.61711 2.39301 2.69019 2.63345 1.93945 2.63806 2.48321 2.25828 2.68303 2.68990 2.64502 2.82588 2.84637 2.69262 2.66306 2.69370 2.71100 2.65551 2.06323 1.51429 2.12839 2.05449 2.08284 1.93222 2.09839 2.13083 2.05367 1.91226 1.99480 2.37521 2.03673 2.04232 2.20366 2.15063 2.09087 2.04153 2.07606 2.07437 2.13271 2.10898 2.05407 2.11920 2.05621 2.11247 2.11446 1.83173 1.88088 1.96316 1.85620 1.93721 1.98511 2.08846 2.09472 2.09973 2.09584 2.07233 2.11498 2.09449 2.15960 2.02907 3.13687 3.13865 0.01698 3.12001 3.13316 -0.01673 2.05287 -1.11564 -0.88750 2.22717 -0.03777 3.12332 2.89944 -0.22266 0.00355 -3.10709 -3.13921 0.01103 -0.01293 3.13847 -3.12878 0.02263 -0.07150 3.11759 3.04383 -0.05026 -0.01588 3.09152 -3.10679 0.00062 -0.31982 2.80298 2.76938 -0.39101 2.11912 -2.11769 -0.02537 -0.98818 1.05819 -3.13268 -3.11679 0.01487 0.01500 -3.13653 -3.05612 0.06057 0.03941 -3.12708 3.12355 -0.02699 -0.00809 3.12455 3.13329 0.00054 0.01668 -3.11608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000076 0.008542 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763036e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 12 13 13 14 14 15 17 18 19 19 21 21 17 18 22 23 14 23 20 20 20 16 13 16 25 15 23 24 17 18 15 16 20 19 21 22 24 22 26 1.9444 1.9378 1.941 1.7728 1.8081 1.8163 1.4163 1.4481 1.3849 1.2664 1.4236 1.3937 1.0263 1.396 1.3142 1.195 1.4197 1.4235 1.3997 1.4954 1.5063 1.4248 1.4092 1.4253 1.4345 1.4053 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 14 13 13 16 15 10 10 17 5 5 15 11 11 14 9 9 10 1 1 13 2 2 13 17 17 22 6 6 6 7 7 8 18 18 22 3 3 19 4 4 5 5 10 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 16 25 25 23 17 18 18 15 16 16 14 20 20 10 14 14 13 19 19 13 21 21 22 24 24 7 8 15 8 15 15 22 26 26 19 21 21 5 11 11 86.7711 121.9427 117.7163 119.3198 110.7103 120.2239 122.0961 117.6624 109.561 114.2753 136.1114 116.6968 116.9865 126.2885 123.2258 119.7776 116.9871 118.951 118.8511 122.1955 120.8403 117.6805 121.4249 117.8164 121.0286 121.1526 104.9595 107.7768 112.4735 106.3476 110.9945 113.7323 119.6549 120.0203 120.3094 120.0783 118.7388 121.1808 120.0263 123.7218 116.2506 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A42 12 24 19 3 -1 179.673 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 14 14 16 16 25 25 13 13 25 25 23 23 15 15 10 10 18 18 10 10 17 17 5 5 16 16 5 5 15 15 11 11 11 14 14 14 1 1 13 13 2 2 13 13 17 17 24 24 18 18 26 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 14 14 23 23 13 13 13 13 16 16 16 16 15 15 23 23 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 15 16 4 11 17 18 17 18 9 14 9 14 14 20 4 5 1 19 1 19 2 21 2 21 11 20 11 20 9 10 9 10 6 7 8 6 7 8 22 24 22 24 22 26 22 26 3 21 3 21 3 19 3 0.8916 178.6941 179.5418 -0.864 117.5724 -63.9857 -50.7832 127.6587 -2.1017 179.0257 166.0729 -12.7997 0.2116 -177.9788 -179.8681 0.5543 -0.7615 179.8003 -179.2712 1.2907 -4.0824 178.66 174.3975 -2.8601 -0.8476 177.1518 -177.9575 0.0419 -18.3152 160.5983 158.6973 -22.3892 121.4524 -121.2919 -1.4214 -56.5419 60.7139 -179.4157 -178.5836 0.8603 0.8552 -179.701 -175.1056 3.4708 2.2355 -179.1881 178.9823 -1.5454 -0.4608 179.0115 179.5218 0.0426 0.9496 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.3731096 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558828 0.000000 5.750361 5.743890 0.000000 7.500931 8.280529 12.303339 0.000000 5.037627 5.800752 9.408252 3.013497 0.000000 6.382359 3.185558 8.612408 6.092105 4.594249 0.000000 5.523321 4.208687 8.625796 5.914554 4.676223 2.121251 0.000000 7.310438 5.242975 10.383887 5.317550 4.913785 2.114934 2.117889 0.000000 4.455495 3.134745 6.780555 6.094966 3.220159 3.821573 4.648173 5.417037 0.000000 2.952330 3.013205 6.112611 6.351871 3.727547 3.521017 3.271609 4.841314 2.305421 0.000000 6.381716 6.032411 10.574271 2.663407 2.594632 3.522039 3.351276 2.770108 4.624852 4.476772 0.000000 3.810630 7.276076 3.692353 11.245972 8.590146 9.267707 8.629367 10.573228 7.052841 5.922080 10.053294 0.000000 2.800278 2.801576 4.684991 7.720978 4.963769 4.474481 4.343772 6.031098 2.837704 1.427879 5.896225 4.851247 0.000000 4.580835 4.257849 8.387613 4.116957 1.723351 3.003528 3.173590 3.711157 2.375335 2.413727 2.346966 8.030864 3.766016 0.000000 5.511655 4.651133 9.265737 3.869626 2.549852 2.379265 2.377858 2.418135 3.535005 3.226135 1.402223 9.013454 4.615528 1.375813 0.000000 3.876047 3.174576 6.975225 5.515913 2.740060 3.209563 3.592566 4.577792 1.209379 1.408161 3.799856 6.918306 2.481669 1.483490 2.617462 0.000000 1.883377 4.129845 4.164822 8.333209 5.583473 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.77117 -88.18550 -24.32655 -24.32437 -24.32227 -18.78905 -14.07842 -14.06486 -14.03608 -10.18212 -10.06229 -10.05099 -10.01521 -10.01304 -10.01108 -10.00820 -10.00739 -10.00141 -9.99722 -9.96888 -9.96703 -9.25206 -7.78935 -7.07806 -7.06366 -7.06269 -5.81108 -5.80569 -5.80087 -1.26593 -1.15884 -1.15699 -1.03217 -0.97152 -0.91866 -0.88219 -0.87178 -0.86091 -0.82714 -0.82104 -0.81254 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-12.7394 11.1434 1.5961 -27.4777 -1.0032 1.1773 146.4110 79.8394 6.2200 66.6506 91.5854 -81.2668 32.7779 20.8633 -19.3213 -10.2467 -13868.4047 -3385.5362 -1031.7659 -37.6236 443.0837 596.0040 -36.9422 355.6901 -28.3134 -2828.4950 -2415.0138 -743.7289 102.9546 143.8945 232.9462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.3731096 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827758 0.000000 5.823788 5.734458 0.000000 8.504447 8.240375 12.657074 0.000000 6.094430 5.621593 9.666476 3.108739 0.000000 5.694639 4.116668 8.607012 6.105357 4.716146 0.000000 4.199625 5.347780 8.512800 6.123762 4.754763 2.271951 0.000000 6.431941 6.302565 10.443228 5.278974 4.988953 2.263035 2.267997 0.000000 4.647845 3.319728 6.821716 6.024044 2.950985 4.530278 4.764229 5.899152 0.000000 3.113484 3.207779 6.211384 6.674206 4.045237 3.186392 2.904050 4.620959 2.340953 0.000000 6.562845 6.322298 10.723896 2.730665 2.671624 3.485335 3.491473 2.697381 4.718450 4.528200 0.000000 3.764290 7.401936 3.796345 12.082354 9.372171 8.696563 7.612441 9.858969 7.156871 6.019043 10.176406 0.000000 2.910109 2.934237 4.787835 8.016596 5.219637 4.235264 4.034345 5.881983 2.844935 1.423600 5.945138 4.945723 0.000000 4.873375 4.421951 8.501749 4.233705 1.808105 3.103113 3.122662 3.755586 2.391788 2.463708 2.379815 8.217577 3.799618 0.000000 5.414519 5.116461 9.371468 3.940196 2.631170 2.430159 2.434943 2.421937 3.735349 3.176995 1.395962 8.927965 4.591904 1.399691 0.000000 4.055106 3.371198 7.045647 5.627918 2.780018 3.454233 3.499171 4.722191 1.266351 1.393672 3.853878 7.018009 2.463402 1.495360 2.685536 0.000000 1.944374 4.239792 4.245469 8.882120 6.121588 5.311469 4.585480 6.692843 3.873249 2.465174 6.850562 3.581010 1.419734 4.787103 5.533941 3.537763 0.000000 4.231504 1.937805 4.216669 8.737053 5.881164 4.665429 5.060150 6.638862 3.194255 2.491300 6.727824 5.469871 1.423515 4.563139 5.389843 3.180043 2.432816 0.000000 2.912772 4.774227 2.927865 10.242940 7.393255 6.505901 5.914350 8.015925 4.893777 3.783784 8.248194 2.629554 2.490241 6.128296 6.918868 4.787285 1.424805 2.840438 0.000000 5.334018 5.090792 9.184697 5.202689 4.110837 1.416282 1.448123 1.384859 4.574882 3.252732 2.475060 8.727468 4.543605 2.592999 1.506279 3.373545 5.425115 5.319807 6.762097 0.000000 4.762872 2.877132 2.892291 10.090740 7.163696 5.975975 6.287040 7.962924 4.334306 3.780900 8.126113 4.924005 2.470608 5.928625 6.784620 4.498447 2.818561 1.409170 2.465842 6.666526 0.000000 4.236952 4.199986 1.941033 10.764071 7.820781 6.768318 6.639634 8.561944 5.051399 4.270557 8.786866 3.578740 2.847051 6.583905 7.433641 5.147664 2.440698 2.433115 1.425342 7.278933 1.405254 0.000000 6.919855 6.612363 10.972441 1.772776 1.816324 4.497388 4.516844 4.006877 4.494630 4.921029 1.314171 10.474280 6.281794 2.489643 2.230088 3.933758 7.183556 7.023671 8.551929 3.617146 8.392409 9.061913 0.000000 3.138524 6.207540 3.172649 11.205289 8.427235 7.664662 6.764229 8.970040 6.091299 4.953596 9.254970 1.195036 3.799835 7.222550 7.967906 5.962611 2.488995 4.274869 1.434531 7.783200 3.779563 2.490984 9.556852 0.000000 2.922608 3.958257 6.751338 6.613948 4.331776 2.818765 1.971108 3.936962 3.236029 1.026330 4.253309 6.147146 2.106911 2.623083 2.903049 2.096791 2.786107 3.268017 4.159268 2.651107 4.487297 4.830912 4.864241 5.170702 0.000000 5.854662 2.958777 2.987728 10.720763 7.806667 6.541108 7.132919 8.646789 4.952971 4.660468 8.811005 5.742697 3.455824 6.642616 7.496984 5.242234 3.910324 2.171937 3.454321 7.377948 1.091813 2.171497 9.052790 4.659997 5.399365 0.000000 0.2078003 0.0620286 0.0555237 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= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11781 NPrTT= 58774 LenC2= 9730 LenP2D= 30418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 3.82D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 245 245 245 246 246 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1893.94819721526 -1893.09756814518 0.850629070079 -1893.81843845706 -0.720870311874 -1894.23268410487 -0.414245647809 -1894.29484524179 -0.062161136920 -1894.31789504783 -0.023049806041 -1894.32393457506 -0.006039527235 -1894.32676256866 -0.002827993600 -1894.32704935374 -0.000286785074 -1894.32708759628 -0.000038242540 -1894.32709668170 -0.000009085424 -1894.32709927268 -0.000002590976 -1894.32709936082 -0.000000088141 -1894.32709940381 -0.000000042995 -1894.32709940841 -0.000000004593 -1894.32709940866 -0.000000000257 -1894.32709940877 -0.000000000106 -1894.32709940873 0.000000000042 -1894.32709941 18 1.862686768765e+03 -8.801665905259e+03 2.870060709676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=612046691. IVT= 229265 IEndB= 229265 NGot= 939524096 MDV= 336677146 LenX= 336677146 LenY= 336607536 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.29379712e-01 -1.27502229e-01 -7.18718678e-02 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 35 35 35 17 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.001702472 -0.025427905 0.008059342 0.004534096 0.025504655 -0.004934015 -0.017100905 0.006440051 -0.001788244 0.036099537 -0.032411745 -0.006186709 -0.010341636 -0.038325055 -0.030023494 -0.031059026 0.043760311 -0.049333244 -0.045536071 -0.020483027 0.059024428 0.064486063 0.006512991 0.011920947 -0.021829310 0.011025502 -0.068793652 0.001250698 0.005543273 -0.000038604 0.002409791 0.004549982 0.003751403 -0.061763065 -0.062010351 0.022525444 0.013760323 -0.006675461 0.000507740 -0.008106287 0.016196549 0.008552877 0.023285590 -0.001208145 0.007824246 0.006610904 -0.010454498 0.068852797 0.007404198 0.012728550 -0.003256613 0.000281150 -0.006587236 0.001158158 -0.011703702 -0.012820235 0.004810457 0.007575801 -0.028217846 -0.019736814 -0.005746635 0.012531426 -0.005222407 0.005546232 0.003762763 -0.001257779 -0.021978408 0.041146310 0.016877169 0.058660005 0.058512893 -0.021252517 0.004469552 -0.000900347 -0.003284556 0.000493577 -0.002693404 0.001243639 0.068852797 0.026281505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1894.37284820264 -1894.37292842219 -0.000080219553 -1894.37292905188 -0.000000629695 -1894.37292949069 -0.000000438807 -1894.37292989052 -0.000000399824 -1894.37292993619 -0.000000045674 -1894.37292993747 -0.000000001283 -1894.37292993789 -0.000000000416 -1894.37292993801 -0.000000000122 -1894.37292993798 0.000000000027 -1894.37292994 10 1.860958455163e+03 -8.724842499892e+03 2.832711105417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=612046691. IVT= 229265 IEndB= 229265 NGot= 939524096 MDV= 336677146 LenX= 336677146 LenY= 336607536 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.766027 -88.191096 -24.342624 -24.340965 -24.337897 -18.785637 -14.084175 -14.075514 -14.043445 -10.196514 -10.065544 -10.060724 -10.025779 -10.022943 -10.018352 -10.017978 -10.016666 -10.016094 -10.003149 -9.976196 -9.970522 -9.244666 -7.791480 -7.071238 -7.056520 -7.055561 -5.813320 -5.808759 -5.803104 -1.227424 -1.153426 -1.144272 -1.003825 -0.969854 -0.915283 -0.870989 -0.852272 -0.845201 -0.814800 -0.810522 -0.803712 -0.768918 -0.766857 -0.736480 -0.722947 -0.681143 -0.642502 -0.625629 -0.604142 -0.590698 -0.582386 -0.567465 -0.554579 -0.550302 -0.540850 -0.509146 -0.495782 -0.481164 -0.460309 -0.451302 -0.442401 -0.437337 -0.427200 -0.423599 -0.420918 -0.417608 -0.406866 -0.400813 -0.396269 -0.392188 -0.388571 -0.383181 -0.379968 -0.377059 -0.358208 -0.346388 -0.339109 -0.327403 -0.326346 -0.323155 -0.319365 -0.313384 -0.299834 -0.296787 -0.288312 -0.285995 -0.283271 -0.279307 -0.275925 -0.257369 -0.254920 -0.250607 -0.150677 -0.122375 -0.110255 -0.101154 -0.085684 -0.082979 -0.070457 -0.066225 -0.062662 -0.042852 -0.037092 -0.014763 -0.006092 0.013987 0.023906 0.025856 0.033698 0.036370 0.040548 0.040714 0.046167 0.047376 0.053042 0.057564 0.067300 0.069471 0.090678 0.104559 0.113178 0.130957 0.143714 0.147132 0.154253 0.181593 0.188718 0.195134 0.204007 0.214302 0.229477 0.235764 0.246872 0.250370 0.256264 0.267093 0.271353 0.279539 0.282417 0.290021 0.297452 0.306396 0.310155 0.317399 0.324019 0.328982 0.332605 0.339254 0.347610 0.353447 0.358235 0.359365 0.368870 0.369637 0.372834 0.376960 0.380425 0.388563 0.394231 0.402687 0.409269 0.410356 0.419200 0.427295 0.435646 0.448809 0.451067 0.453909 0.456312 0.465158 0.475099 0.477094 0.486887 0.492751 0.513777 0.519453 0.531180 0.539817 0.547683 0.551290 0.569048 0.581262 0.597467 0.600879 0.605915 0.618174 0.648790 0.654345 0.672768 0.691010 0.706563 0.711101 0.726783 0.742156 0.748931 0.755915 0.765591 0.783388 0.790417 0.802843 0.829195 0.845787 0.855147 0.863923 0.882286 0.915015 0.934164 0.944912 0.949712 0.979122 0.992576 1.019570 1.037275 1.042902 1.057811 1.063092 1.068172 1.075865 1.083559 1.099715 1.132309 1.174110 1.257890 1.287906 1.330293 1.391119 1.469092 1.668542 1.756749 1.872179 2.164810 5.022729 5.055927 5.156474 5.819347 5.836427 5.844136 7.354507 7.493825 8.308455 8.543192 8.810278 22.192791 22.257525 22.365656 22.416577 22.489811 22.519208 22.542299 22.590121 22.624080 22.632285 22.643050 22.741744 31.460648 31.471922 31.489194 41.527163 52.863757 52.919057 53.028458 191.615818 217.712938 137.016789 121.095887 37.165896 37.167071 37.166621 29.116850 22.044060 22.045341 22.047764 15.964890 15.956592 15.954891 15.953224 15.955650 15.955653 15.956207 15.956158 15.952954 15.954226 15.947248 15.953396 21.398631 18.393587 20.478353 20.498410 20.499260 17.456024 17.461424 17.471736 3.295911 3.857156 3.883190 2.414759 1.908207 2.005421 1.843761 1.892868 2.630159 0.911729 1.525341 1.563067 1.054399 1.925781 1.473149 1.536808 2.322657 2.205150 1.548713 1.738649 1.800212 2.097796 1.614280 2.389516 2.004196 2.630104 1.495608 1.645777 1.897581 1.226965 1.576890 1.835449 1.253425 2.982393 2.790251 1.678125 1.833648 1.781930 2.786285 2.938744 2.948307 1.452473 1.554448 3.320355 2.596158 1.179746 1.822566 1.143254 1.454958 1.963376 2.454759 1.115230 1.792557 1.344415 1.694866 0.811196 1.071723 0.924854 1.247775 1.878766 1.189870 2.253412 1.483325 2.018317 1.574716 1.501270 1.610352 2.191020 2.709583 2.504920 1.558452 1.560800 1.884806 2.454830 2.125597 2.892928 2.177449 0.835281 0.895619 1.782360 0.828865 0.863283 1.947534 0.462332 0.642017 0.825389 0.918210 1.784898 1.400174 1.610202 2.072369 2.378623 1.962255 1.424827 1.491744 1.951457 1.953654 1.432001 1.475953 1.556246 1.892715 1.618685 1.408371 1.534267 1.749460 1.744646 1.476751 1.552551 1.409208 1.545457 1.421523 1.329578 2.090441 1.500295 1.733240 1.823072 2.195306 1.800370 2.453431 2.117171 2.201247 1.705398 1.954293 1.732073 1.776900 1.580325 1.625722 1.957572 1.303434 1.648632 1.852188 1.527595 1.865772 1.765946 1.659899 2.221406 1.499574 1.839594 1.654330 1.420463 2.263611 2.276809 2.453397 2.623375 1.767067 2.394488 1.798965 2.761455 2.716629 2.343799 2.595229 2.225434 2.014533 2.239221 2.290277 2.112530 2.443052 3.111411 2.215772 2.774899 2.216136 2.382705 2.425363 2.545933 2.721620 2.275046 2.526922 2.429932 2.975149 2.724637 2.870535 3.165979 2.696871 3.472959 3.189670 3.005068 2.993945 3.107427 3.057222 2.996222 3.185317 3.062013 3.069159 3.152586 3.067095 3.445194 3.300870 3.231345 3.306948 3.188046 3.122582 3.247805 3.532215 3.394560 2.831798 3.920229 4.117079 4.103064 5.310865 6.178965 6.435980 6.477822 13.832020 13.883410 13.863170 16.511985 16.527389 16.567703 28.892921 4.341491 3.619343 4.150104 34.364961 57.398501 57.404712 57.401050 57.394606 57.405269 57.402953 57.394430 57.388626 57.392778 57.391514 57.391634 57.378361 80.068398 80.055818 80.071939 105.842463 135.442241 135.434257 135.432157 495.269961 561.992736 1.860958455163D+03 PT5150.300S Sun Oct 8 02:13:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br Br Cl S F F F O N N N C C C C C C C C C C C C H H 0.122494 0.138462 0.127001 0.153174 0.481063 -0.127589 -0.136941 -0.107970 -0.134960 -0.507488 0.075390 0.045341 0.777892 -0.490901 0.188770 0.234646 -0.611772 -0.431768 0.735451 0.298973 -0.177235 -0.521691 -0.488425 -0.270423 0.351976 0.276533 0.00000 -18.78564 -14.08418 -14.07551 -14.04345 -10.19651 -10.06554 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-1.93851 0.81138 -0.75253 0.12477 -0.15427 0.52736 0.51192 0.17215 0.10381 -0.24348 -0.24052 -0.08974 0.87231 -0.14978 0.04991 0.85495 -4.66016 0.33247 0.02207 -0.31027 0.06153 -0.00207 0.00074 -0.01181 0.00552 0.00092 0.02912 0.00107 -0.00114 0.00851 -0.22005 -0.87444 0.59948 -0.34655 0.05885 -0.02639 0.01736 -0.00041 0.00124 0.01403 -0.19534 -0.02756 -0.02751 -0.04517 -0.01963 0.03987 0.15325 -0.01004 0.01683 -0.05956 -0.00546 -0.00071 -0.00617 0.00209 -0.00827 0.00055 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S 1.21745 0.79740 1.34158 1.08051 1.22533 0.47199 0.29349 0.41274 0.01848 0.01262 0.01391 1.21680 0.79794 1.20355 1.16626 1.27987 0.36815 0.35762 0.45431 0.01675 0.01844 0.01925 1.21710 0.79441 0.92664 1.35660 1.36599 0.16444 0.49914 0.51729 0.00829 0.01783 0.01661 0.74387 1.22395 0.97546 1.00882 1.10785 0.90503 1.78647 1.79880 1.80134 0.22820 0.22739 0.22685 0.72007 0.87535 0.91166 0.62157 0.86134 0.88663 0.74116 1.22716 0.98002 1.00527 1.11890 0.83903 1.79070 1.80263 1.79933 0.21133 0.20955 0.20976 0.60765 0.76002 0.72237 0.30306 0.66916 0.52495 1.13104 0.86121 1.03229 0.91616 1.36090 1.14085 1.40244 0.47014 0.33957 0.48699 1.13103 0.86125 1.02843 0.92248 1.24708 1.36323 1.29401 0.41491 0.47533 0.44295 1.13104 0.86118 1.03559 0.90790 1.20153 1.40533 1.30231 0.36145 0.48244 0.42039 1.13255 0.85911 0.97760 0.87069 1.27184 1.03499 1.05927 0.39901 0.36852 0.23151 1.15910 0.83109 0.81775 0.76462 0.96398 1.16581 0.99917 0.15980 0.47040 0.17316 1.15978 0.83027 0.89189 0.73812 1.03163 0.89319 0.99635 0.13528 0.14851 0.07807 1.16049 0.82954 0.95754 0.78557 0.92162 0.89353 0.87217 0.17349 0.18738 0.19814 1.17429 0.81404 0.75582 0.28644 0.82803 0.88633 0.87707 -0.06469 -0.25499 -0.04547 1.17441 0.81382 0.73886 0.75058 0.91234 0.82805 0.83815 0.06113 0.22665 0.10298 1.17425 0.81405 0.76118 0.33215 0.85779 0.87254 0.88439 0.05834 0.07613 -0.05784 1.17448 0.81394 0.78840 0.23174 0.87882 0.76976 0.85160 0.03339 0.13986 0.03892 1.17450 0.81376 0.73498 0.83150 0.91281 0.79308 0.81994 0.23957 0.08937 0.20034 1.17451 0.81384 0.74279 0.74749 0.88250 0.82502 0.81836 0.13710 0.06438 0.18378 1.17426 0.81398 0.75326 0.35675 0.89274 0.88057 0.86831 -0.34688 -0.12088 0.01973 1.17486 0.81371 0.81007 0.37604 0.69838 0.76333 0.82657 0.06619 0.08003 0.09482 1.17435 0.81401 0.75604 0.50952 0.88988 0.89729 0.84147 -0.06636 0.16938 0.17235 1.17450 0.81383 0.73932 0.78039 0.79693 0.87889 0.85061 0.00208 0.20578 0.24006 1.17446 0.81407 0.76699 0.65896 0.82483 0.85012 0.86386 0.10425 0.19938 0.17923 1.17454 0.81363 0.78099 0.31400 0.86326 0.84720 0.83425 0.21015 0.20983 0.20394 0.47817 0.15770 0.50667 0.21053 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 23 24 25 26 Br Br Br Cl S F F F O N N N C C C C C C C C C C C C H H 0.114512 0.101072 0.115679 0.089342 0.477958 -0.141606 -0.180706 -0.109151 -0.205085 -0.504883 0.096918 0.020540 0.743131 -0.446970 0.227021 0.279085 -0.609869 -0.389783 0.708156 0.295980 -0.157938 -0.482397 -0.436150 -0.251785 0.364127 0.282801 0.00000 8.16544458e-01 4.35213858e-01 -6.92459779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0754 1.1062 -1.7601 2.9375 -192.6337 -173.7568 -184.9833 -19.6646 1.9001 0.0769 -8.8424 10.0344 -1.1920 -19.6646 1.9001 0.0769 143.5525 40.8300 23.6143 43.3370 74.6777 -113.2254 47.6491 18.5580 -10.1091 -7.9080 -14313.4585 -2399.8883 -2183.5203 293.6353 850.0371 840.4101 88.1436 641.8680 126.9669 -2723.8603 -2777.8340 -733.7341 194.6760 243.0502 226.9725 0 -1894.3729299 6.538E-9 9.227E-5 -6.5741216,7.4603649,-0.8862433,-14.6201421,1.4126632,0.0571823 C01 [X(C12H2Br3Cl1F3N3O1S1)] 0.8165445 0.4352139 -0.6924598 @ 0.000006215 -0.000018834 0.000030326 0.000068784 -0.000037632 -0.000007837 -0.000072358 0.000026805 -0.000016664 0.000082982 -0.000103550 -0.000073645 -0.000003770 -0.000066048 -0.000122081 -0.000054769 0.000136157 -0.000013387 0.000013708 0.000079125 -0.000132476 0.000058943 0.000037682 0.000022264 -0.000032505 0.000025826 0.000063530 0.000137838 -0.000104765 -0.000102693 0.000013926 -0.000149898 -0.000139409 0.000045143 0.000103494 0.000134332 -0.000003944 0.000136803 -0.000048598 -0.000003959 0.000043113 0.000058997 0.000088237 0.000080550 0.000040772 -0.000099844 0.000015610 0.000024774 0.000001837 -0.000017014 0.000003439 0.000105839 -0.000048987 0.000088064 0.000053999 0.000023379 0.000163244 -0.000133037 -0.000256215 0.000014428 -0.000072071 -0.000062582 0.000007623 0.000032243 0.000092068 -0.000033407 -0.000059739 0.000224201 0.000257620 -0.000131413 -0.000202362 -0.000216630 -0.000038457 0.000048500 0.000008717 -0.000003827 -0.000005426 -0.000011306 566.3731096 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000179263 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H2Br3ClF3N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 566.3731096 0 1 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9511.inp" -scrdir="/scratch/" chk=000179263-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 000179263 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 79 79 79 35 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000303 0.000107 0.111224 0.033510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.8000614696 263 593 263 92 92 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 26 26 26 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 0 0 0 0 566.3731096 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827757 0.000000 5.823787 5.734457 0.000000 8.504447 8.240375 12.657073 0.000000 6.094430 5.621593 9.666476 3.108739 0.000000 5.694640 4.116668 8.607011 6.105357 4.716146 0.000000 4.199626 5.347780 8.512800 6.123762 4.754762 2.271951 0.000000 6.431941 6.302566 10.443227 5.278974 4.988953 2.263035 2.267997 0.000000 4.647845 3.319728 6.821715 6.024044 2.950986 4.530277 4.764229 5.899153 0.000000 3.113484 3.207779 6.211384 6.674207 4.045237 3.186392 2.904049 4.620960 2.340953 0.000000 6.562845 6.322297 10.723895 2.730664 2.671624 3.485335 3.491473 2.697381 4.718449 4.528200 0.000000 3.764289 7.401936 3.796345 12.082354 9.372171 8.696563 7.612441 9.858969 7.156871 6.019043 10.176406 0.000000 2.910109 2.934237 4.787834 8.016596 5.219637 4.235263 4.034345 5.881983 2.844935 1.423600 5.945138 4.945723 0.000000 4.873376 4.421950 8.501748 4.233705 1.808106 3.103112 3.122662 3.755586 2.391788 2.463708 2.379814 8.217577 3.799618 0.000000 5.414519 5.116460 9.371467 3.940197 2.631170 2.430159 2.434942 2.421937 3.735349 3.176995 1.395963 8.927965 4.591904 1.399691 0.000000 4.055106 3.371197 7.045646 5.627919 2.780019 3.454232 3.499171 4.722191 1.266351 1.393672 3.853878 7.018009 2.463401 1.495360 2.685536 0.000000 1.944374 4.239791 4.245469 8.882120 6.121587 5.311468 4.585480 6.692843 3.873248 2.465173 6.850562 3.581010 1.419734 4.787102 5.533940 3.537762 0.000000 4.231505 1.937805 4.216669 8.737053 5.881164 4.665429 5.060150 6.638862 3.194254 2.491300 6.727823 5.469871 1.423515 4.563139 5.389842 3.180042 2.432816 0.000000 2.912773 4.774227 2.927864 10.242941 7.393256 6.505901 5.914350 8.015925 4.893778 3.783784 8.248194 2.629554 2.490241 6.128297 6.918868 4.787285 1.424806 2.840439 0.000000 5.334018 5.090792 9.184696 5.202689 4.110837 1.416282 1.448122 1.384859 4.574882 3.252732 2.475061 8.727468 4.543605 2.592999 1.506279 3.373545 5.425114 5.319807 6.762097 0.000000 4.762872 2.877132 2.892291 10.090740 7.163696 5.975974 6.287040 7.962925 4.334307 3.780900 8.126113 4.924005 2.470608 5.928625 6.784620 4.498447 2.818561 1.409170 2.465842 6.666526 0.000000 4.236953 4.199985 1.941032 10.764071 7.820781 6.768318 6.639635 8.561945 5.051399 4.270557 8.786866 3.578740 2.847052 6.583905 7.433641 5.147663 2.440699 2.433115 1.425342 7.278933 1.405254 0.000000 6.919855 6.612362 10.972440 1.772776 1.816324 4.497388 4.516843 4.006877 4.494630 4.921029 1.314170 10.474280 6.281794 2.489642 2.230089 3.933758 7.183556 7.023671 8.551929 3.617146 8.392409 9.061913 0.000000 3.138525 6.207540 3.172649 11.205289 8.427235 7.664662 6.764229 8.970040 6.091299 4.953597 9.254971 1.195036 3.799835 7.222550 7.967906 5.962611 2.488996 4.274869 1.434531 7.783201 3.779563 2.490984 9.556852 0.000000 2.922609 3.958256 6.751338 6.613947 4.331775 2.818764 1.971108 3.936962 3.236029 1.026329 4.253309 6.147146 2.106911 2.623082 2.903048 2.096790 2.786107 3.268017 4.159269 2.651107 4.487296 4.830912 4.864241 5.170703 0.000000 5.854662 2.958777 2.987728 10.720763 7.806667 6.541108 7.132919 8.646790 4.952970 4.660468 8.811005 5.742697 3.455824 6.642616 7.496984 5.242234 3.910324 2.171937 3.454321 7.377948 1.091814 2.171497 9.052790 4.659997 5.399365 0.000000 C12H2Br3ClF3N3OS 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 0 0 0 0 566.3731096 AuxInfo=1/0/N:21,24,19,22,18,17,13,14,15,16,23,20,3,2,1,4,6,7,8,12,10,11,9,5/E:(17,18,19)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.1,22.2,23.1/rA:26BrBrBrClSFFFO1NN2N1C3C3C3C3C3C3C3CC3C3C3C2HH/rB:;;;;;;;;;;;s10;s5;s11s14;s9s10s14;s1s13;s2s13;s17;s6s7s8s15;s18;s3s19s21;s4s5s11;s12s19;s10;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2078004 0.0620286 0.0555237 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= 11781 NPrTT= 58774 LenC2= 9730 LenP2D= 30418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 3.82D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 246 246 246 246 246 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1893.99470612856 -1893.02768714664 0.967018981917 -1893.83969949276 -0.812012346122 -1894.21774243619 -0.378042943425 -1894.33030614646 -0.112563710275 -1894.34982153581 -0.019515389351 -1894.36825258544 -0.018431049630 -1894.37247274706 -0.004220161615 -1894.37290161959 -0.000428872530 -1894.37293646430 -0.000034844714 -1894.37294663469 -0.000010170388 -1894.37295069113 -0.000004056434 -1894.37295084322 -0.000000152095 -1894.37295090141 -0.000000058190 -1894.37295090762 -0.000000006208 -1894.37295090805 -0.000000000435 -1894.37295090804 0.000000000017 -1894.37295090812 -0.000000000086 -1894.37295091 18 1.860958105938e+03 -8.724841691058e+03 2.832710572742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=612047107. IVT= 229681 IEndB= 229681 NGot= 939524096 MDV= 336676730 LenX= 336676730 LenY= 336607120 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523569 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=611825841. 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.94D-14 1.23D-09 XBig12= 8.29D+02 1.24D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.94D-14 1.23D-09 XBig12= 2.47D+02 3.04D+00. 78 vectors produced by pass 2 Test12= 1.94D-14 1.23D-09 XBig12= 3.22D+00 3.00D-01. 78 vectors produced by pass 3 Test12= 1.94D-14 1.23D-09 XBig12= 8.54D-03 1.49D-02. 78 vectors produced by pass 4 Test12= 1.94D-14 1.23D-09 XBig12= 7.63D-06 2.53D-04. 44 vectors produced by pass 5 Test12= 1.94D-14 1.23D-09 XBig12= 2.67D-09 6.34D-06. 3 vectors produced by pass 6 Test12= 1.94D-14 1.23D-09 XBig12= 6.76D-13 7.81D-08. 2 vectors produced by pass 7 Test12= 1.94D-14 1.23D-09 XBig12= 1.32D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.707 10.549 222.408 5.364 1.661 142.779 650.302 30.240 457.123 -20.215 24.751 308.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2780.400S Sun Oct 8 02:25:18 2017 -100.76603 -88.19110 -24.34262 -24.34096 -24.33788 -18.78564 -14.08417 -14.07553 -14.04345 -10.19651 -10.06554 -10.06073 -10.02579 -10.02296 -10.01836 -10.01798 -10.01668 -10.01610 -10.00316 -9.97620 -9.97053 -9.24467 -7.79148 -7.07124 -7.05652 -7.05557 -5.81332 -5.80876 -5.80310 -1.22742 -1.15342 -1.14427 -1.00382 -0.96986 -0.91529 -0.87099 -0.85228 -0.84521 -0.81481 -0.81053 -0.80372 -0.76893 -0.76686 -0.73649 -0.72295 -0.68114 -0.64250 -0.62564 -0.60415 -0.59070 -0.58239 -0.56746 -0.55458 -0.55030 -0.54085 -0.50915 -0.49579 -0.48117 -0.46032 -0.45131 -0.44240 -0.43734 -0.42720 -0.42359 -0.42092 -0.41761 -0.40687 -0.40081 -0.39627 -0.39218 -0.38858 -0.38319 -0.37996 -0.37706 -0.35821 -0.34639 -0.33912 -0.32741 -0.32635 -0.32316 -0.31937 -0.31339 -0.29984 -0.29679 -0.28833 -0.28600 -0.28328 -0.27931 -0.27593 -0.25738 -0.25492 -0.25061 -0.15068 -0.12238 -0.11026 -0.10116 -0.08569 -0.08298 -0.07045 -0.06623 -0.06267 -0.04286 -0.03709 -0.01476 -0.00608 0.01400 0.02392 0.02590 0.03374 0.03642 0.04058 0.04073 0.04619 0.04737 0.05303 0.05756 0.06732 0.06948 0.09069 0.10456 0.11318 0.13097 0.14371 0.14714 0.15426 0.18159 0.18874 0.19513 0.20398 0.21432 0.22948 0.23574 0.24689 0.25038 0.25629 0.26712 0.27134 0.27953 0.28239 0.29003 0.29743 0.30641 0.31018 0.31743 0.32402 0.32898 0.33258 0.33925 0.34760 0.35343 0.35821 0.35936 0.36884 0.36964 0.37284 0.37694 0.38041 0.38855 0.39422 0.40267 0.40927 0.41036 0.41922 0.42729 0.43558 0.44877 0.45104 0.45390 0.45627 0.46513 0.47506 0.47708 0.48687 0.49273 0.51377 0.51944 0.53117 0.53980 0.54768 0.55128 0.56905 0.58127 0.59746 0.60088 0.60590 0.61815 0.64880 0.65432 0.67272 0.69098 0.70654 0.71112 0.72678 0.74216 0.74893 0.75590 0.76559 0.78339 0.79043 0.80285 0.82919 0.84577 0.85513 0.86393 0.88229 0.91500 0.93420 0.94491 0.94973 0.97911 0.99257 1.01956 1.03727 1.04290 1.05783 1.06309 1.06816 1.07585 1.08356 1.09970 1.13230 1.17410 1.25789 1.28792 1.33028 1.39110 1.46919 1.66859 1.75677 1.87220 2.16486 5.02271 5.05591 5.15648 5.81933 5.83640 5.84412 7.35451 7.49380 8.30842 8.54314 8.81027 22.19279 22.25752 22.36565 22.41658 22.48980 22.51920 22.54230 22.59011 22.62407 22.63228 22.64304 22.74174 31.46063 31.47192 31.48920 41.52716 52.86377 52.91906 53.02846 191.61581 217.71293 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 23 24 25 26 Br Br Br Cl S F F F O N N N C C C C C C C C C C C C H H 0.114492 0.101055 0.115665 0.089336 0.477959 -0.141629 -0.180727 -0.109148 -0.205145 -0.505046 0.096956 0.020534 0.743315 -0.446897 0.226729 0.279259 -0.609991 -0.389929 0.708193 0.296122 -0.157799 -0.482402 -0.436088 -0.251750 0.364165 0.282770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Br Cl S F F F O N N N C C C C C C C C C C C C 0.114492 0.101055 0.115665 0.089336 0.477959 -0.141629 -0.180727 -0.109148 -0.205145 -0.140880 0.096956 0.020534 0.743315 -0.446897 0.226729 0.279259 -0.609991 -0.389929 0.708193 0.296122 0.124971 -0.482402 -0.436088 -0.251750 0.00000 -7.82089849e-01 -8.35839739e-01 -1.58342622e-01 3.80706872e+02 1.05490153e+01 2.22408297e+02 5.36425618e+00 1.66132612e+00 1.42779094e+02 -4.0198 -3.0232 0.0006 0.0007 0.0013 1.7793 11.9640 17.4865 22.0832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9575 17.4796 22.0800 39.4384 55.1935 63.7468 72.8085 91.2575 106.3511 116.0206 116.7567 120.7700 127.0987 139.4547 152.4691 188.1440 220.6499 225.7434 238.5679 268.1336 276.4403 300.1175 308.2854 321.2190 325.7526 344.7317 358.4727 400.1001 451.8309 455.8072 458.0850 484.7606 529.5230 532.4480 572.3738 587.1258 601.8432 610.1399 635.6939 637.3935 646.3920 669.2717 674.5735 729.6616 745.6923 766.9936 815.0412 851.2288 882.1026 940.0153 947.4795 959.7647 1031.0895 1058.3039 1068.7003 1140.3467 1200.6523 1225.0713 1264.3225 1318.4961 1332.6642 1343.4354 1418.9887 1441.4287 1485.2295 1501.7748 1531.9221 1558.6351 1584.6587 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