Gaussian 09 GINC-KIMIK2063 CBGUSER 000270922 EM64L-G09RevD.01 16-Mar-2018 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 231.0370999999999 0 1 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28206.inp" -scrdir="/scratch/" chk=000270922.chk nprocshared=4 mem=3GB #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 000270922 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 1 2 3 3 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 8 9 4 6 13 6 8 9 16 7 10 11 17 18 19 20 12 13 14 21 15 22 23 15 24 25 1.7823 1.7928 1.3247 1.3439 1.3379 1.5175 1.5357 1.5324 1.1288 1.4476 1.4188 1.4271 1.1072 1.1078 1.1056 1.1137 1.4267 1.4386 1.3741 1.0907 1.3737 1.0901 1.0955 1.4251 1.0906 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 4 3 6 6 6 8 8 9 3 3 5 6 6 10 1 1 1 5 5 17 2 2 2 5 5 19 7 7 12 7 7 14 10 10 15 4 4 10 11 11 15 12 12 14 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 13 8 9 16 9 16 16 5 7 7 10 11 11 5 17 18 17 18 18 5 19 20 19 20 20 12 13 13 14 21 21 15 22 22 10 23 23 15 24 24 14 25 25 122.0369 121.1992 109.86 112.858 107.8851 110.5909 107.1715 108.2635 118.3522 121.0029 120.6367 116.772 124.3535 118.8741 110.6406 107.4388 107.7186 111.1267 111.6044 108.143 109.0025 107.5601 107.7676 112.0107 112.3267 107.9789 119.9305 117.2973 122.7721 120.2864 119.0082 120.7025 119.9023 118.8841 121.2136 121.6899 117.569 120.7409 120.6218 120.7236 118.6542 120.3831 120.8546 118.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 4 4 3 3 8 8 9 9 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 3 3 5 5 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 7 7 21 21 10 10 22 22 11 11 24 24 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 6 6 13 13 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 5 7 10 23 3 7 3 7 3 7 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 11 10 11 12 13 12 13 14 21 14 21 15 22 15 22 4 23 4 23 15 24 15 24 14 25 14 25 12 25 12 25 -0.2056 178.7763 -0.192 0.3375 -179.7817 -91.9655 87.0067 31.9567 -149.071 151.5212 -29.5065 78.0693 -162.6643 -41.8622 -47.1636 72.1028 -167.0951 -164.97 -45.7036 75.0985 80.3432 -160.7496 -39.0189 -156.138 -37.2307 84.4999 -39.0026 79.9047 -158.3647 0.4374 -179.3185 -178.5074 1.7367 179.7783 -0.2999 -0.4518 179.47 -179.8344 0.7828 0.4145 -178.9683 0.1487 -179.9308 -179.7687 0.1519 -0.0681 -179.9452 179.8513 -0.0258 -0.0732 -179.883 179.299 -0.5107 0.1991 -179.9959 -179.7195 0.0855 -0.24 179.9509 179.5736 -0.2355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6387 LenP2D= 21089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00329 0.00536 0.01567 0.01668 0.01709 0.01803 0.01871 0.01901 0.01966 0.01993 0.02092 0.02097 0.02157 0.02261 0.02436 0.03708 0.04913 0.04964 0.05435 0.05490 0.05710 0.05842 0.14285 0.15596 0.15999 0.16000 0.16000 0.16009 0.16014 0.16072 0.16180 0.17214 0.18335 0.19937 0.22002 0.22493 0.22636 0.23187 0.23735 0.24392 0.24849 0.25322 0.25843 0.27124 0.29286 0.29740 0.31017 0.31439 0.32392 0.32843 0.32898 0.33067 0.34182 0.34719 0.34748 0.34772 0.34828 0.35396 0.37906 0.38162 0.39410 0.41348 0.42609 0.48328 0.48420 0.50606 0.52258 0.54729 RFO step: Lambda=-1.45001426D-06. 1 2 3 0.00203840 0.00000214 0.00000000 0.00000210 0.00000128 0.00000128 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 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 A44 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 D55 D56 D57 D58 D59 D60 D61 3.56453 3.57444 2.65401 2.55608 2.54808 2.89266 2.92523 2.90288 2.09772 2.73774 2.72453 2.70547 2.08083 2.07904 2.07848 2.07240 2.69999 2.71278 2.64437 2.06862 2.64146 2.07119 2.07227 2.70139 2.06987 2.06943 2.10387 2.06791 1.94901 1.97296 1.89718 1.93634 1.82475 1.87560 2.01572 2.14963 2.11736 2.02996 2.18224 2.07097 1.96370 1.83527 1.83737 1.93858 1.95398 1.92913 1.91240 1.83692 1.84403 1.95367 1.94717 1.96244 2.09793 2.04148 2.14377 2.09899 2.10244 2.08167 2.09385 2.08101 2.10833 2.17338 2.00385 2.10595 2.10808 2.09167 2.08342 2.09653 2.09969 2.08696 -0.00056 3.09501 -0.01380 0.01197 -3.13383 -1.76400 1.34548 0.43414 -2.73957 2.51505 -0.65866 1.20376 -3.02732 -0.86146 -1.01435 1.03775 -3.07957 -3.03111 -0.97901 1.18686 1.34486 -2.90735 -0.69099 -2.73342 -0.70245 1.51391 -0.74847 1.28251 -2.78431 0.01634 -3.12118 -3.09063 0.05504 3.14023 -0.00515 -0.00516 3.13264 -3.14000 0.01589 0.00575 -3.12154 -0.00051 3.13930 -3.13808 0.00173 -0.00871 3.13732 3.12898 -0.00817 -0.00073 -3.13804 3.12673 -0.01058 0.00563 -3.14116 -3.13415 0.00225 -0.00508 -3.14152 3.13224 -0.00419 -0.00016 -0.00017 -0.00004 -0.00037 -0.00028 0.00005 0.00005 0.00010 -0.00008 0.00027 -0.00020 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00015 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00007 -0.00012 -0.00002 0.00003 0.00016 0.00002 -0.00007 0.00015 -0.00002 -0.00013 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00006 0.00010 -0.00008 -0.00007 0.00005 -0.00001 -0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00013 -0.00009 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00004 0.00005 0.00006 -0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00007 -0.00001 -0.00006 0.00002 -0.00006 0.00001 0.00009 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00001 -0.00044 -0.00044 0.00005 -0.00023 0.00001 -0.00011 0.00051 -0.00026 0.00007 0.00006 0.00001 0.00005 -0.00001 0.00005 0.00045 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00012 0.00000 0.00002 0.00021 -0.00001 -0.00024 -0.00022 -0.00006 0.00011 0.00044 0.00003 0.00029 -0.00010 -0.00015 -0.00010 0.00007 0.00003 -0.00016 0.00019 0.00019 0.00001 0.00010 -0.00035 0.00024 0.00026 0.00000 0.00004 0.00007 -0.00059 0.00006 0.00003 -0.00009 -0.00001 -0.00008 0.00009 -0.00002 -0.00002 0.00004 -0.00004 0.00034 -0.00030 -0.00004 0.00007 -0.00004 -0.00002 0.00004 -0.00002 -0.00057 0.00048 -0.00028 0.00079 0.00038 -0.00080 -0.00006 -0.00103 -0.00029 -0.00117 -0.00042 0.00342 0.00357 0.00321 0.00381 0.00396 0.00361 0.00348 0.00363 0.00328 0.00191 0.00241 0.00172 0.00150 0.00200 0.00131 0.00209 0.00259 0.00191 0.00090 0.00069 0.00009 -0.00011 -0.00037 -0.00067 -0.00018 -0.00048 0.00034 0.00025 0.00013 0.00004 0.00010 0.00007 0.00041 0.00038 -0.00014 0.00028 -0.00045 -0.00003 0.00001 -0.00004 0.00010 0.00005 0.00005 0.00009 0.00008 0.00012 -0.00010 -0.00015 -0.00005 -0.00010 -0.00083 -0.00088 -0.00011 -0.00073 -0.00053 0.00019 0.00013 0.00034 -0.00013 0.00065 -0.00056 -0.00016 0.00002 0.00012 0.00001 0.00013 -0.00014 0.00034 -0.00011 -0.00004 -0.00010 -0.00003 0.00007 -0.00006 -0.00003 -0.00004 0.00002 0.00027 -0.00050 0.00008 -0.00042 0.00105 0.00055 -0.00078 0.00082 -0.00009 -0.00073 -0.00003 -0.00008 0.00011 -0.00005 0.00052 -0.00059 0.00045 0.00005 -0.00042 -0.00018 0.00086 0.00029 0.00080 -0.00077 -0.00093 0.00017 0.00003 -0.00020 -0.00015 -0.00013 0.00029 -0.00018 0.00004 0.00014 -0.00021 0.00085 -0.00064 0.00003 0.00013 -0.00016 0.00002 0.00013 -0.00016 -0.00026 -0.00009 -0.00004 0.00008 0.00050 -0.00161 -0.00165 -0.00053 -0.00057 -0.00174 -0.00178 -0.00437 -0.00344 -0.00361 -0.00491 -0.00398 -0.00415 -0.00480 -0.00387 -0.00404 0.00024 0.00167 0.00045 0.00048 0.00191 0.00069 0.00124 0.00267 0.00145 0.00049 0.00043 0.00051 0.00045 -0.00050 -0.00062 -0.00044 -0.00057 0.00035 0.00000 0.00028 -0.00006 0.00038 0.00018 0.00051 0.00031 0.00038 -0.00007 0.00025 -0.00019 -0.00006 0.00004 0.00028 0.00038 -0.00016 -0.00023 0.00005 -0.00003 0.00000 0.00007 -0.00011 -0.00003 -0.00080 -0.00093 -0.00012 -0.00117 -0.00097 0.00024 -0.00010 0.00035 -0.00024 0.00116 -0.00081 -0.00008 0.00007 0.00013 0.00006 0.00011 -0.00008 0.00079 -0.00010 -0.00002 -0.00008 -0.00002 0.00004 0.00006 -0.00003 -0.00002 0.00023 0.00026 -0.00074 -0.00014 -0.00048 0.00116 0.00099 -0.00074 0.00111 -0.00019 -0.00089 -0.00013 -0.00001 0.00014 -0.00021 0.00072 -0.00040 0.00047 0.00016 -0.00076 0.00006 0.00112 0.00029 0.00085 -0.00069 -0.00151 0.00022 0.00007 -0.00029 -0.00016 -0.00021 0.00038 -0.00020 0.00002 0.00018 -0.00025 0.00119 -0.00094 -0.00001 0.00021 -0.00020 0.00000 0.00017 -0.00018 -0.00082 0.00039 -0.00032 0.00087 0.00088 -0.00241 -0.00171 -0.00157 -0.00086 -0.00291 -0.00221 -0.00095 0.00013 -0.00040 -0.00110 -0.00002 -0.00055 -0.00132 -0.00024 -0.00077 0.00215 0.00408 0.00217 0.00198 0.00391 0.00200 0.00333 0.00526 0.00336 0.00139 0.00112 0.00060 0.00034 -0.00087 -0.00129 -0.00063 -0.00105 0.00068 0.00025 0.00041 -0.00002 0.00048 0.00025 0.00092 0.00069 0.00023 0.00021 -0.00020 -0.00022 -0.00005 0.00000 0.00037 0.00043 -0.00011 -0.00014 0.00012 0.00010 -0.00010 -0.00008 -0.00015 -0.00013 3.56372 3.57351 2.65389 2.55491 2.54711 2.89290 2.92513 2.90322 2.09748 2.73890 2.72371 2.70539 2.08091 2.07917 2.07854 2.07252 2.69991 2.71356 2.64427 2.06860 2.64137 2.07117 2.07231 2.70145 2.06984 2.06940 2.10410 2.06817 1.94826 1.97282 1.89670 1.93750 1.82574 1.87485 2.01683 2.14944 2.11647 2.02983 2.18223 2.07112 1.96349 1.83598 1.83697 1.93905 1.95414 1.92837 1.91246 1.83805 1.84432 1.95452 1.94648 1.96093 2.09815 2.04154 2.14348 2.09883 2.10223 2.08204 2.09364 2.08103 2.10851 2.17313 2.00504 2.10501 2.10808 2.09188 2.08322 2.09653 2.09986 2.08678 -0.00139 3.09540 -0.01412 0.01284 -3.13295 -1.76641 1.34377 0.43257 -2.74043 2.51213 -0.66087 1.20281 -3.02719 -0.86186 -1.01545 1.03773 -3.08012 -3.03243 -0.97925 1.18609 1.34701 -2.90327 -0.68881 -2.73144 -0.69854 1.51592 -0.74513 1.28777 -2.78096 0.01772 -3.12006 -3.09003 0.05538 3.13936 -0.00644 -0.00579 3.13160 -3.13932 0.01614 0.00617 -3.12157 -0.00003 3.13955 -3.13716 0.00242 -0.00848 3.13753 3.12879 -0.00839 -0.00079 -3.13804 3.12711 -0.01015 0.00552 -3.14130 -3.13402 0.00234 -0.00519 3.14159 3.13209 -0.00432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000070 0.009266 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040884e-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 1 2 3 3 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 8 9 4 6 13 6 8 9 16 7 10 11 17 18 19 20 12 13 14 21 15 22 23 15 24 25 1.8863 1.8915 1.4044 1.3526 1.3484 1.5307 1.548 1.5361 1.1101 1.4487 1.4418 1.4317 1.1011 1.1002 1.0999 1.0967 1.4288 1.4355 1.3993 1.0947 1.3978 1.096 1.0966 1.4295 1.0953 1.0951 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 4 3 6 6 6 8 8 9 3 3 5 6 6 10 1 1 1 5 5 17 2 2 2 5 5 19 7 7 12 7 7 14 10 10 15 4 4 10 11 11 15 12 12 14 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 13 8 9 16 9 16 16 5 7 7 10 11 11 5 17 18 17 18 18 5 19 20 19 20 20 12 13 13 14 21 21 15 22 22 10 23 23 15 24 24 14 25 25 120.5428 118.4827 111.6699 113.0421 108.7007 110.944 104.5508 107.4639 115.4922 123.1646 121.316 116.3083 125.0333 118.6579 112.512 105.1531 105.2734 111.0726 111.9548 110.5311 109.5725 105.2479 105.6551 111.9373 111.5649 112.4395 120.2024 116.968 122.8292 120.2631 120.4612 119.2707 119.9686 119.2331 120.7982 124.5252 114.8122 120.6621 120.7843 119.8441 119.3711 120.1222 120.3033 119.5738 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D55 D56 D57 D58 D59 D60 6 4 4 3 3 8 8 9 9 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 3 3 5 5 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 7 7 21 21 10 10 22 22 11 11 24 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 6 6 13 13 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 5 7 10 23 3 7 3 7 3 7 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 11 10 11 12 13 12 13 14 21 14 21 15 22 15 22 4 23 4 23 15 24 15 24 14 25 14 25 12 25 12 -0.0322 177.3312 -0.7909 0.6858 -179.5553 -101.0696 77.0904 24.8742 -156.9658 144.1016 -37.7384 68.9704 -173.4526 -49.3578 -58.118 59.4589 -176.4462 -173.6699 -56.093 68.0018 77.0548 -166.5788 -39.5906 -156.6137 -40.2473 86.7409 -42.8839 73.4824 -159.5294 0.9361 -178.8305 -177.0798 3.1536 179.922 -0.2951 -0.2958 179.4871 -179.9088 0.9104 0.3296 -178.8512 -0.029 179.8688 -179.7988 0.099 -0.4992 179.7552 179.2775 -0.4681 -0.0419 -179.7964 179.1486 -0.6059 0.3227 -179.9752 -179.5735 0.1287 -0.2912 180.0044 179.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 231.0370999999999 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768465 0.000000 3.405670 3.710591 0.000000 4.468624 4.783011 1.324738 0.000000 2.732139 2.711330 2.458817 3.701494 0.000000 3.318778 3.369523 1.343896 2.334474 1.517493 0.000000 4.442359 4.333321 2.430178 2.794748 2.576288 1.447614 0.000000 1.782310 4.056156 3.281851 4.443443 1.535678 2.498891 3.340774 0.000000 2.981908 1.792767 2.850712 4.145721 1.532399 2.541187 3.832459 2.522263 0.000000 5.349671 5.339697 2.781309 2.425173 3.846531 2.441096 1.418818 4.551393 4.934358 0.000000 5.085354 4.776235 3.755379 4.221680 3.029140 2.542384 1.427092 3.602516 4.425944 2.450534 0.000000 6.589838 6.494395 4.207893 3.735701 5.038196 3.760124 2.463408 5.650850 6.225942 1.426674 2.819827 0.000000 5.311451 5.486879 2.319695 1.337864 4.246066 2.730669 2.440215 4.967496 5.009896 1.438574 3.748464 2.515312 0.000000 6.333335 5.998423 4.859024 5.045137 4.402694 3.781251 2.429511 4.879904 5.785691 2.805763 1.374068 2.428665 4.243255 0.000000 6.999667 6.767327 5.044626 4.849331 5.252516 4.265039 2.819695 5.779207 6.571541 2.424172 2.431848 1.373730 3.757053 1.425108 0.000000 3.695328 2.701591 3.323847 4.450305 1.128774 2.151514 2.673204 2.157769 2.169454 4.061905 2.609796 5.042522 4.756220 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69641 -100.68481 -14.03139 -14.03043 -9.96707 -9.96541 -9.95290 -9.94914 -9.94781 -9.94741 -9.94516 -9.93808 -9.93719 -9.93697 -9.93648 -9.17702 -9.16529 -7.00270 -6.99074 -6.98878 -6.98847 -6.97722 -6.97694 -0.96169 -0.82682 -0.81908 -0.78741 -0.77428 -0.73910 -0.71401 -0.69843 -0.62463 -0.61189 -0.60226 -0.58265 -0.53857 -0.51370 -0.48475 -0.47138 -0.45242 -0.43753 -0.43173 -0.42207 -0.41127 -0.40282 -0.39356 -0.38978 -0.36737 -0.35353 -0.35266 -0.34893 -0.34081 -0.32739 -0.29059 -0.27354 -0.26961 -0.26422 -0.25209 -0.24798 -0.24582 -0.23641 -0.17210 -0.10736 -0.08204 -0.04224 -0.00156 0.00909 0.01164 0.06731 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2.157398 3.445840 2.151492 3.541514 2.563304 4.671818 4.902143 0.000000 7.174365 7.480715 4.884367 4.100297 6.034881 4.639304 3.476112 6.597145 7.163924 2.184537 3.943185 1.096027 2.753650 3.450551 2.173467 6.181639 7.603513 6.064371 8.136161 7.149961 5.037542 0.000000 6.153570 6.444892 3.333788 2.064382 5.353622 3.829508 3.461245 6.076153 6.052551 2.206560 4.668896 2.781307 1.096596 4.940430 4.169655 5.878154 7.151393 5.913191 7.101366 5.678886 5.626001 2.567321 0.000000 6.785953 6.914542 5.900681 6.190071 5.125032 4.712978 3.447985 5.324439 6.571894 3.924162 2.164117 3.435154 5.358567 1.095326 2.186131 4.589629 5.857119 4.539725 7.139823 7.180740 2.479669 4.348077 6.020543 0.000000 7.788378 8.046826 6.181748 5.888198 6.385383 5.393222 3.947475 6.744748 7.761151 3.444369 3.443527 2.167442 4.677229 2.188144 1.095094 6.156237 7.547713 5.977427 8.560483 8.080547 4.337075 2.511546 4.890788 2.507212 0.000000 0.6099691 0.3225169 0.2951227 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6369 LenP2D= 20968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1453.71606053612 -1453.75990272309 -0.043842186969 -1453.81665352538 -0.056750802287 -1453.62051213685 0.196141388527 -1453.84095500878 -0.220442871929 -1453.85869942627 -0.017744417495 -1453.85910353338 -0.000404107105 -1453.85917738435 -0.000073850971 -1453.85918426861 -0.000006884258 -1453.85918249676 0.000001771846 -1453.85918491046 -0.000002413699 -1453.85918487499 0.000000035470 -1453.85918495934 -0.000000084347 -1453.85918496277 -0.000000003427 -1453.85918496283 -0.000000000062 -1453.85918496286 -0.000000000037 -1453.85918496285 0.000000000010 -1453.85918496 17 1.449326466998e+03 -5.744422964592e+03 1.682795149025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93141301e+00 1.87770316e+00 -1.99723949e-01 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021724062 -0.020199592 -0.026706945 0.003038936 -0.003636022 0.036035538 -0.044385929 0.027693861 0.008172507 0.022411342 -0.049497115 -0.010640962 0.004895164 0.005231840 0.006498336 0.014934551 0.007188143 0.004973922 -0.013788748 0.007638581 0.001445281 0.018744141 0.028270897 0.009512363 -0.014322895 -0.005695817 -0.027147040 0.009446121 -0.016324794 -0.003675594 -0.016593902 0.000249685 0.000296873 -0.003033441 -0.014994827 -0.002591024 0.011061652 0.013947158 0.002062377 0.014239944 0.007127133 0.000991364 0.009239026 0.013161502 0.002144965 -0.007466610 -0.008740474 -0.007888574 0.000694210 -0.002989472 0.001190468 -0.002481736 -0.000647118 0.002677996 0.003642876 0.001020572 0.000575396 0.006555260 0.008576035 0.001872254 0.000761957 0.003414217 0.000221096 0.002844603 -0.002752736 -0.000538921 -0.002201261 -0.001269782 -0.000128648 0.000151860 0.003259582 0.000735724 0.003336939 -0.000031454 -0.000088753 0.049497115 0.013553753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1453.87481561836 -1453.87493829485 -0.000122676488 -1453.87493254839 0.000005746455 -1453.87494115898 -0.000008610588 -1453.87494208401 -0.000000925032 -1453.87490271158 0.000039372432 -1453.87490296827 -0.000000256688 -1453.87490281640 0.000000151871 -1453.87490300943 -0.000000193027 -1453.87490301123 -0.000000001805 -1453.87490301159 -0.000000000363 -1453.87490301159 0.000000000005 -1453.87490301161 -0.000000000022 -1453.87490301 13 1.448628109263e+03 -5.709830719442e+03 1.665973498444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694502 -100.681366 -14.037953 -14.035582 -9.975846 -9.970356 -9.955679 -9.955317 -9.953683 -9.952924 -9.951075 -9.944137 -9.943787 -9.942887 -9.942530 -9.173116 -9.160081 -6.999075 -6.985823 -6.985163 -6.984920 -6.972317 -6.971954 -0.934007 -0.817238 -0.808719 -0.771781 -0.759810 -0.734070 -0.713821 -0.700174 -0.620727 -0.614728 -0.605542 -0.583415 -0.538839 -0.510704 -0.488074 -0.468024 -0.452319 -0.435557 -0.430796 -0.418944 -0.412125 -0.400227 -0.388291 -0.380692 -0.369579 -0.355334 -0.346105 -0.342149 -0.336590 -0.328786 -0.292091 -0.269938 -0.264981 -0.260934 -0.251257 -0.247728 -0.246384 -0.238267 -0.193041 -0.109719 -0.091479 -0.046218 -0.033358 -0.024807 0.000697 0.065045 0.081719 0.086677 0.094879 0.101577 0.103486 0.111527 0.114550 0.126784 0.133689 0.136728 0.159123 0.165801 0.176046 0.185059 0.194313 0.205735 0.215144 0.221972 0.231904 0.242895 0.248674 0.255836 0.266793 0.275806 0.284990 0.300938 0.302121 0.314355 0.328239 0.334017 0.336182 0.340520 0.345026 0.361041 0.362682 0.375766 0.379718 0.386517 0.391739 0.393968 0.401661 0.422871 0.425906 0.441238 0.445155 0.475308 0.483500 0.509687 0.520777 0.538823 0.561576 0.564866 0.567824 0.576880 0.597283 0.603459 0.627553 0.636889 0.655093 0.674450 0.695414 0.718841 0.719508 0.728125 0.735972 0.753209 0.769533 0.805865 0.827305 0.855258 0.870978 0.892474 0.917795 0.936537 0.944877 0.956948 0.978369 1.000659 1.036080 1.047513 1.075597 1.103285 1.127686 1.142466 1.169652 1.192137 1.210634 1.247464 1.271951 1.277535 1.334120 1.413234 1.449153 1.511318 5.899643 5.908070 5.915352 5.916466 5.933950 5.938589 8.653100 8.718282 22.274999 22.468672 22.504353 22.536966 22.576584 22.593189 22.623010 22.642686 22.662799 22.706826 22.755223 31.463509 31.538185 217.525583 217.597367 137.017102 137.017128 22.047370 22.046154 15.957771 15.953239 15.952613 15.952591 15.957340 15.952822 15.956786 15.954295 15.955241 15.954500 15.955673 21.398417 21.398273 20.479581 20.479704 20.497605 20.497968 20.497186 20.497783 1.918444 1.576403 1.721303 2.283069 2.494518 1.735329 1.687185 2.362428 1.809046 1.758827 1.809013 1.471140 1.606158 1.212558 1.612707 1.286107 1.160901 1.261271 1.309002 1.271966 1.297760 1.352194 1.111772 1.549808 1.384951 1.447701 1.719656 1.331065 1.627627 1.557503 1.267011 1.470479 2.023101 2.220876 2.042780 2.283467 2.106422 1.593939 2.201427 1.513462 1.720560 1.784979 2.182496 2.435244 1.846292 1.338388 1.401272 1.702937 1.337832 1.333068 1.352614 1.290986 1.342914 1.490085 1.457613 1.471544 1.591351 1.446546 1.470617 1.324938 1.457567 1.371591 1.509829 1.284280 1.234131 1.336312 1.618803 1.604091 1.391869 1.550705 1.415407 1.816668 1.591394 1.663231 1.657631 1.937928 1.838485 1.564353 1.519913 1.715816 2.107942 1.866398 1.916543 1.922872 2.059785 2.116908 2.404101 2.080576 2.155376 2.024775 1.851056 2.026050 2.187396 2.681595 1.688402 2.775835 2.283008 2.230479 2.338563 2.062247 2.395695 3.329474 3.122323 2.661352 2.692726 2.272466 2.131784 2.591320 2.727465 2.826324 2.879660 2.889916 2.993573 2.355121 2.583005 2.870878 2.706219 2.937199 2.923475 3.082365 2.986359 3.068327 2.912934 3.026884 2.843502 3.272622 3.101808 2.659519 2.669628 2.803277 2.719266 3.017226 2.884297 2.814883 2.813738 2.935328 2.954857 3.790619 2.887955 4.005668 16.523735 16.538956 16.536150 16.534614 16.525747 16.568513 34.756845 34.783753 57.412228 57.409552 57.407581 57.399309 57.397642 57.405724 57.406865 57.387144 57.395396 57.398187 57.381303 80.086339 80.047464 561.701299 561.781057 1.448628109263D+03 PT1123.100S 2018-03-16T11:03:11.000+01:00 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 23 24 25 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H 0.024682 -0.025874 -0.048490 -0.031624 -0.134003 0.113923 0.214087 -0.683489 -0.691340 0.319242 -0.348583 -0.386372 -0.473442 -0.258068 -0.221458 0.244558 0.280410 0.281637 0.275747 0.330066 0.231182 0.246596 0.258258 0.240196 0.242159 0.00000 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177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22403 0.97418 1.01189 1.08484 0.92676 1.79955 1.79579 1.79190 0.22800 0.22808 0.22857 0.87787 0.83226 0.78049 0.91013 0.82200 0.77803 0.74383 1.22405 0.97394 1.01229 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1.17442 0.81408 0.75669 0.54179 0.91842 0.93696 0.74389 -0.00360 0.13657 0.23084 1.17442 0.81413 0.75776 0.53583 0.94362 0.91210 0.74511 0.13869 -0.02752 0.22758 0.50875 0.24037 0.51060 0.21358 0.51165 0.20163 0.51159 0.22706 0.50088 0.16907 0.51680 0.24695 0.51321 0.24178 0.51272 0.22934 0.51465 0.24793 0.51436 0.24501 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 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H -0.038221 -0.068026 -0.089168 -0.046355 -0.124617 0.115643 0.231814 -0.634208 -0.634618 0.342228 -0.363001 -0.385186 -0.456545 -0.250068 -0.221730 0.250887 0.275820 0.286718 0.261341 0.330049 0.236247 0.245007 0.257940 0.237423 0.240629 0.00000 2.00376553e+00 2.01993556e+00 -1.90801972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0931 5.1342 -0.4850 7.2480 -92.0087 -98.1676 -114.1942 -8.4279 0.6948 1.2963 9.4482 3.2892 -12.7374 -8.4279 0.6948 1.2963 191.4071 15.3222 -14.2197 64.5316 2.5987 -10.9657 67.5832 -14.1590 -2.1559 2.0918 -3099.7355 -1056.7608 -1217.5312 53.3409 69.2421 16.9481 32.5462 81.2422 37.5564 -650.2776 -869.7414 -378.3422 34.9191 22.6409 30.1392 0 -1453.874903 7.983E-9 1.557E-4 7.0244849,2.4454345,-9.4699195,-6.2659688,0.5165397,0.9637841 C01 [X(C11H10Cl2N2)] 2.0037655 2.0199356 -0.190802 @ 0.000102633 0.000087325 0.000091831 0.000015161 0.000005341 -0.000173557 0.000209089 0.000280920 0.000035602 0.000237756 0.000192077 0.000031734 0.000029595 0.000200136 -0.000057153 -0.000461392 -0.000543273 -0.000141164 0.000398706 0.000001228 -0.000012006 -0.000074626 -0.000183896 -0.000141160 0.000012950 0.000057821 0.000516248 -0.000062484 0.000335470 0.000048739 0.000006570 0.000030188 0.000042867 0.000016134 -0.000031416 -0.000019321 -0.000395175 -0.000349342 -0.000012298 -0.000046178 0.000007978 -0.000008449 0.000005250 -0.000028480 0.000001770 -0.000036211 -0.000124106 0.000023923 0.000045632 0.000048297 -0.000001539 0.000006196 0.000036978 -0.000029684 -0.000069851 -0.000106514 -0.000106900 -0.000017975 0.000011222 -0.000089593 -0.000024634 -0.000021217 -0.000010285 -0.000003004 0.000003177 -0.000002881 0.000100722 0.000062662 -0.000008469 0.000014913 -0.000002771 0.000009921 -0.000009776 0.000030194 0.000011823 231.0370999999999 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000270922 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0370999999999 0 1 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11930.inp" -scrdir="/scratch/" chk=000270922-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270922 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000618 0.000168 0.044801 0.016043 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.243711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.3541903437 186 424 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 231.0370999999999 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096271 0.000000 3.525821 3.590268 0.000000 4.555664 4.732385 1.404440 0.000000 2.861834 2.807898 2.440276 3.759984 0.000000 3.364600 3.420916 1.352619 2.394325 1.530731 0.000000 4.329188 4.478241 2.464232 2.858914 2.597552 1.448748 0.000000 1.886267 4.172701 3.382461 4.596860 1.547964 2.547401 3.310385 0.000000 3.225235 1.891511 2.779183 4.163611 1.536136 2.558040 3.882441 2.540842 0.000000 5.214286 5.454933 2.832282 2.464359 3.882017 2.455402 1.441757 4.562608 4.986902 0.000000 4.924469 5.027609 3.791288 4.290057 3.069959 2.555364 1.431674 3.509937 4.516655 2.471473 0.000000 6.389350 6.662391 4.260982 3.766903 5.082889 3.777995 2.488493 5.635214 6.298423 1.428775 2.847201 0.000000 5.239538 5.491232 2.365757 1.348387 4.261617 2.734928 2.452881 5.023024 5.019973 1.435539 3.762270 2.515170 0.000000 6.129759 6.292577 4.918555 5.118117 4.468245 3.814170 2.455027 4.801235 5.906213 2.828912 1.399341 2.450081 4.263272 0.000000 6.776859 7.018160 5.112509 4.911773 5.314504 4.298162 2.852511 5.730518 6.679080 2.447546 2.459528 1.397798 3.779330 1.429513 0.000000 3.796097 2.792240 3.281930 4.497735 1.110068 2.159863 2.747154 2.119403 2.148361 4.145307 2.748469 5.157764 4.789195 4.100123 5.139266 0.000000 2.419990 4.349242 4.333857 5.618256 2.198724 3.504178 4.256734 1.101129 2.798344 5.581485 4.234143 6.605542 6.086207 5.496473 6.568535 2.432934 0.000000 2.421102 4.981584 3.755856 4.760306 2.209080 2.747215 3.016600 1.100180 3.509076 4.217578 2.950502 5.085623 4.902896 4.079031 5.027199 2.526615 1.809040 0.000000 3.312260 2.425253 3.809756 5.203991 2.198152 3.507685 4.759940 2.670432 1.099882 5.956924 5.196156 7.228164 6.059907 6.590723 7.494305 2.597516 2.487657 3.734100 0.000000 3.083362 2.428994 2.367384 3.657914 2.191070 2.693223 4.136052 3.029088 1.096669 5.001658 5.042596 6.397934 4.729480 6.400105 6.985853 3.057556 3.465382 3.973323 1.825721 0.000000 4.741898 4.730379 4.174731 4.952956 2.752352 2.828758 2.199316 3.056666 4.183775 3.471300 1.094666 3.941550 4.648516 2.157399 3.445841 2.151491 3.541514 2.563305 4.671818 4.902143 0.000000 7.174365 7.480715 4.884367 4.100298 6.034881 4.639303 3.476112 6.597145 7.163924 2.184537 3.943185 1.096027 2.753650 3.450550 2.173467 6.181639 7.603513 6.064371 8.136161 7.149961 5.037542 0.000000 6.153570 6.444892 3.333789 2.064382 5.353622 3.829508 3.461245 6.076153 6.052551 2.206560 4.668896 2.781307 1.096596 4.940430 4.169655 5.878154 7.151393 5.913191 7.101366 5.678887 5.626001 2.567321 0.000000 6.785953 6.914542 5.900681 6.190072 5.125032 4.712979 3.447986 5.324439 6.571894 3.924162 2.164117 3.435154 5.358567 1.095326 2.186131 4.589629 5.857119 4.539725 7.139824 7.180740 2.479669 4.348077 6.020543 0.000000 7.788377 8.046825 6.181748 5.888199 6.385383 5.393221 3.947474 6.744747 7.761150 3.444369 3.443527 2.167442 4.677229 2.188144 1.095093 6.156237 7.547713 5.977427 8.560483 8.080547 4.337074 2.511546 4.890788 2.507212 0.000000 C11H10Cl2N2 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 0 231.0370999999999 AuxInfo=1/0/N:15,14,12,11,8,9,13,10,5,7,6,1,2,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.2,15.2/rA:25ClClN2N2CC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s2s5;s7;s7;s10;s4s10;s11;s12s14;s5;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6099690 0.3225169 0.2951227 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= 7021 NPrTT= 34796 LenC2= 6369 LenP2D= 20968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1453.73911051843 -1453.77246820262 -0.033357684194 -1453.81249851384 -0.040030311216 -1453.70027349986 0.112225013982 -1453.86404957038 -0.163776070529 -1453.87421124595 -0.010161675570 -1453.87472097158 -0.000509725622 -1453.87490781325 -0.000186841673 -1453.87490958235 -0.000001769103 -1453.87488813016 0.000021452194 -1453.87488772893 0.000000401227 -1453.87488821887 -0.000000489935 -1453.87488844800 -0.000000229130 -1453.87488846979 -0.000000021790 -1453.87488847100 -0.000000001210 -1453.87488847105 -0.000000000050 -1453.87488847108 -0.000000000036 -1453.87488847109 -0.000000000004 -1453.87488847 18 1.448628267476e+03 -5.709831050191e+03 1.665973703901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 3.93D+02 9.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 1.53D+02 1.92D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 5.95D-01 8.12D-02. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 3.70D-04 1.87D-03. 58 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 7.87D-08 2.65D-05. 9 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 6.00D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 1.55D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.141 0.446 103.306 11.877 -6.557 151.978 346.299 -1.772 168.970 47.580 -20.943 351.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.300S 2018-03-16T11:08:47.000+01:00 -100.69449 -100.68137 -14.03795 -14.03558 -9.97585 -9.97035 -9.95568 -9.95531 -9.95368 -9.95292 -9.95108 -9.94413 -9.94378 -9.94288 -9.94252 -9.17311 -9.16009 -6.99907 -6.98583 -6.98516 -6.98491 -6.97232 -6.97196 -0.93401 -0.81724 -0.80872 -0.77178 -0.75981 -0.73407 -0.71382 -0.70017 -0.62072 -0.61473 -0.60554 -0.58341 -0.53884 -0.51070 -0.48807 -0.46802 -0.45232 -0.43556 -0.43080 -0.41894 -0.41212 -0.40022 -0.38829 -0.38069 -0.36958 -0.35533 -0.34610 -0.34214 -0.33659 -0.32878 -0.29209 -0.26994 -0.26498 -0.26093 -0.25125 -0.24773 -0.24639 -0.23827 -0.19304 -0.10972 -0.09148 -0.04622 -0.03336 -0.02481 0.00070 0.06505 0.08173 0.08668 0.09488 0.10158 0.10350 0.11153 0.11455 0.12678 0.13369 0.13673 0.15913 0.16580 0.17607 0.18507 0.19432 0.20574 0.21516 0.22198 0.23192 0.24293 0.24868 0.25586 0.26681 0.27581 0.28500 0.30094 0.30212 0.31436 0.32825 0.33402 0.33620 0.34051 0.34506 0.36106 0.36268 0.37579 0.37971 0.38651 0.39173 0.39397 0.40167 0.42286 0.42591 0.44123 0.44517 0.47531 0.48351 0.50969 0.52077 0.53882 0.56159 0.56487 0.56782 0.57689 0.59729 0.60346 0.62756 0.63689 0.65510 0.67444 0.69536 0.71882 0.71950 0.72813 0.73596 0.75322 0.76954 0.80587 0.82731 0.85527 0.87097 0.89247 0.91783 0.93656 0.94488 0.95696 0.97840 1.00065 1.03608 1.04754 1.07560 1.10330 1.12769 1.14248 1.16966 1.19213 1.21063 1.24747 1.27197 1.27754 1.33412 1.41325 1.44915 1.51132 5.89968 5.90807 5.91534 5.91646 5.93393 5.93859 8.65310 8.71828 22.27500 22.46868 22.50435 22.53697 22.57659 22.59319 22.62301 22.64269 22.66280 22.70683 22.75523 31.46351 31.53819 217.52559 217.59737 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 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H -0.038203 -0.067996 -0.089190 -0.046357 -0.124464 0.115551 0.231984 -0.634294 -0.634608 0.342157 -0.363045 -0.385142 -0.456517 -0.250086 -0.221742 0.250834 0.275825 0.286728 0.261345 0.330026 0.236216 0.244989 0.257940 0.237418 0.240633 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N C C C C C C C C C C C -0.038203 -0.067996 -0.089190 -0.046357 0.126370 0.115551 0.231984 -0.071741 -0.043237 0.342157 -0.126829 -0.140154 -0.198577 -0.012668 0.018890 0.00000 -1.91738495e+00 7.42433122e-01 -1.97576604e+00 1.80140811e+02 4.45501365e-01 1.03305546e+02 1.18765571e+01 -6.55671467e+00 1.51978313e+02 -11.4736 -0.0013 0.0009 0.0028 3.8757 7.4974 30.1629 47.6935 58.4292 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 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 30.1437 47.6203 58.4074 87.6595 112.5989 161.3543 170.2250 203.2607 233.5155 285.4284 344.2402 397.7423 437.3104 440.0910 458.2656 497.8869 540.3177 567.1694 602.3745 631.1297 663.1069 684.8935 747.3790 767.2633 793.7319 807.1677 860.3196 875.9040 885.0287 910.4305 919.5603 949.3309 972.7106 978.1227 1003.9618 1027.8141 1054.7775 1087.5367 1144.2511 1151.0348 1175.9986 1195.4563 1210.2016 1239.9840 1256.5148 1266.6014 1281.2060 1305.0862 1320.9540 1341.8387 1386.0026 1405.6064 1419.6074 1423.9856 1448.0968 1484.4174 1513.8942 1565.8540 1621.4236 2975.5296 3049.4506 3069.7902 3130.6031 3130.9196 3132.6468 3139.5346 3154.0878 3169.2676 3170.3772 9.7042 7.8400 10.5146 6.1657 6.6457 4.5570 5.6286 5.3449 3.9501 2.8643 4.0425 4.1171 4.5046 4.6597 4.2961 5.8582 7.3434 4.3655 4.7162 5.1530 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