Gaussian 09 GINC-KIMIK2125 CBGUSER 000035557 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.29939999999988 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5440.inp" -scrdir="/scratch/" chk=000035557.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 14 14 14 14 14 14 12 12 12 12 12 12 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 13 11 14 12 15 10 11 10 12 11 12 13 14 15 1.7806 1.6932 1.7807 1.6931 1.7808 1.6931 1.3429 1.3428 1.3427 1.3429 1.3427 1.3427 1.1601 1.1602 1.1602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 10 10 11 1 1 4 2 2 4 3 3 5 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 13 14 15 11 12 12 4 5 5 4 6 6 5 6 6 96.9058 96.9003 96.9005 113.3678 113.3653 113.3703 116.6726 116.6958 126.6315 116.6875 116.6824 126.6297 116.6617 116.7025 126.6354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 1 2 3 1 2 3 13 14 15 13 14 15 7 8 9 7 8 9 3 3 2 3 3 2 -1 -1 -1 -2 -2 -2 180.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0479 180.0384 179.9792 180.0137 179.9772 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 13 13 14 14 15 15 11 11 10 10 12 12 10 10 12 12 11 11 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 11 11 12 12 10 10 11 11 10 10 12 12 11 11 12 12 4 5 4 6 5 6 1 5 2 6 1 4 3 6 2 4 3 5 120.0011 -60.1017 -119.9979 60.2026 120.0019 -60.1848 179.8932 0.0077 -179.7923 -0.0156 -179.8939 -0.0084 179.8093 0.0172 179.7995 0.0228 -179.8157 -0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 15 15 15 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= 5253 NPrTT= 26418 LenC2= 4529 LenP2D= 14582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.85D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.00681 0.00893 0.01987 0.02120 0.02442 0.02456 0.04394 0.04696 0.04863 0.04865 0.04868 0.05016 0.05233 0.06184 0.16857 0.21330 0.24633 0.25000 0.25000 0.25000 0.25007 0.25041 0.25807 0.27692 0.27702 0.28314 0.33829 0.36728 0.36729 0.51349 0.51761 0.53055 0.56580 0.56610 0.59067 1.18290 1.27676 1.27717 RFO step: Lambda=-7.19230315D-07. 1 2 3 0.00164735 0.00000384 0.00000000 0.00000207 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.46674 3.30279 3.46174 3.30282 3.46024 3.30354 2.56950 2.57034 2.56132 2.57307 2.56677 2.56589 2.26084 2.26080 2.26077 1.75351 1.76159 1.75966 1.98726 1.98801 1.98616 1.98374 2.09824 2.20120 1.97972 2.10153 2.20193 1.97868 2.10268 2.20182 3.22137 3.23027 3.23034 3.14110 3.14208 3.14105 3.13616 -0.00107 -3.14138 0.00054 3.14091 0.00070 -3.13831 -0.00138 -3.14084 0.00039 3.13846 0.00181 -3.14148 -0.00136 3.14120 -0.00001 3.14056 0.00054 -0.00009 -0.00003 -0.00008 -0.00003 -0.00011 -0.00002 0.00015 -0.00003 -0.00011 0.00016 0.00006 -0.00011 -0.00009 -0.00010 -0.00010 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00008 -0.00003 0.00005 0.00015 -0.00007 0.00003 0.00000 0.00003 -0.00003 -0.00015 0.00009 -0.00005 -0.00001 0.00013 -0.00012 0.00001 0.00007 0.00001 -0.00003 0.00006 0.00000 0.00004 -0.00012 0.00003 -0.00012 0.00008 -0.00014 -0.00017 0.00000 0.00006 -0.00018 -0.00010 0.00008 -0.00011 -0.00011 -0.00011 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00022 -0.00019 -0.00003 0.00005 -0.00001 -0.00002 0.00022 -0.00017 -0.00003 -0.00016 -0.00017 -0.00012 0.00009 0.00008 -0.00001 0.00397 0.00013 0.00062 0.00058 0.00054 -0.00084 -0.00190 0.00222 -0.00075 -0.00070 0.00188 -0.00248 -0.00020 0.00127 -0.00025 -0.00030 0.00155 -0.00001 -0.00049 0.00003 -0.00047 0.00003 -0.00060 0.00007 0.00045 -0.00004 -0.00023 0.00047 0.00022 -0.00028 0.00008 0.00008 0.00008 0.00007 0.00005 0.00009 -0.00004 -0.00004 0.00007 -0.00044 0.00042 0.00002 0.00002 0.00001 -0.00003 -0.00041 0.00040 0.00001 -0.00024 -0.00022 -0.00027 0.00090 -0.00065 0.00073 -0.00010 -0.00038 0.00127 0.00062 -0.00032 -0.00012 -0.00077 -0.00048 -0.00019 0.00049 0.00058 0.00027 0.00018 -0.00003 0.00044 -0.00029 -0.00018 0.00004 -0.00046 -0.00009 -0.00044 -0.00009 -0.00052 -0.00006 0.00028 -0.00004 -0.00017 0.00029 0.00012 -0.00020 -0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00007 0.00001 -0.00001 0.00008 -0.00022 0.00023 -0.00001 0.00006 -0.00001 -0.00005 -0.00020 0.00022 -0.00002 -0.00040 -0.00039 -0.00039 0.00099 -0.00057 0.00073 0.00387 -0.00025 0.00189 0.00120 0.00022 -0.00096 -0.00267 0.00174 -0.00094 -0.00020 0.00246 -0.00221 -0.00001 0.00125 0.00019 -0.00060 0.00137 0.00003 3.46628 3.30270 3.46129 3.30273 3.45972 3.30347 2.56978 2.57030 2.56115 2.57336 2.56690 2.56569 2.26081 2.26077 2.26074 1.75358 1.76164 1.75973 1.98726 1.98800 1.98624 1.98353 2.09847 2.20119 1.97978 2.10153 2.20188 1.97848 2.10290 2.20180 3.22097 3.22988 3.22996 3.14209 3.14151 3.14178 3.14004 -0.00132 -3.13949 0.00175 3.14113 -0.00026 -3.14098 0.00036 3.14140 0.00019 3.14093 -0.00040 -3.14149 -0.00011 3.14139 -0.00061 -3.14125 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000069 0.006149 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302803e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 13 11 14 12 15 10 11 10 12 11 12 13 14 15 1.8345 1.7478 1.8319 1.7478 1.8311 1.7482 1.3597 1.3602 1.3554 1.3616 1.3583 1.3578 1.1964 1.1964 1.1963 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 10 11 12 10 10 11 1 1 4 2 2 4 3 3 5 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 13 14 15 11 12 12 4 5 5 4 6 6 5 6 6 100.469 100.9315 100.8211 113.8615 113.9043 113.7985 113.6601 120.2201 126.1193 113.4295 120.4091 126.1614 113.3701 120.4749 126.1549 -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 A16 A17 A18 A19 A20 1 2 3 1 2 13 14 15 13 14 7 8 9 7 8 3 3 2 3 3 -1 -1 -1 -2 -2 184.5712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 185.0809 185.085 179.9717 180.0278 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 13 13 14 14 15 15 11 11 10 10 12 12 10 10 12 12 11 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 10 10 11 11 12 12 10 10 11 11 10 10 12 12 11 11 12 4 5 4 6 5 6 1 5 2 6 1 4 3 6 2 4 3 179.6889 -0.0613 -179.988 0.0312 179.9612 0.0404 -179.8117 -0.0789 180.0429 0.0224 179.8208 0.104 -179.9933 -0.0779 179.9775 -0.0007 -180.0591 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.29939999999988 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.328354 0.000000 5.328318 5.328706 0.000000 2.668459 2.668664 4.461830 0.000000 2.668624 4.461804 2.668468 2.399564 0.000000 4.461678 2.668531 2.668929 2.399505 2.399583 0.000000 2.853244 6.877113 5.676380 4.505555 3.676221 5.580431 0.000000 6.876699 2.853327 5.679656 4.505556 5.582120 3.677544 7.347598 0.000000 6.876754 5.679384 2.853302 5.582010 4.505549 3.677583 6.417793 4.525592 0.000000 1.780605 3.889739 3.889471 1.342896 1.342697 2.681075 3.540643 5.388119 5.387960 0.000000 3.889519 1.780676 3.889819 1.342813 2.681134 1.342735 5.387178 3.540710 4.763706 2.244321 0.000000 3.889608 3.889492 1.780824 2.681011 1.342852 1.342716 4.761888 4.763680 3.540736 2.244156 2.244138 0.000000 1.693151 6.135160 5.356804 3.602079 2.991454 4.960331 1.160093 7.020932 6.457451 2.600444 4.626560 4.199941 0.000000 6.134811 1.693128 5.358839 3.602048 4.961365 2.992194 7.021046 1.160199 4.826913 4.627178 2.600370 4.200932 6.525717 0.000000 6.134842 5.358789 1.693147 4.961368 3.602005 2.992483 5.964368 4.827139 1.160155 4.627012 4.201172 2.600501 5.868793 4.851117 0.000000 0.4858577 0.3509388 0.2481937 -14.10401 -14.05391 -14.05180 -14.05043 -10.08716 -10.08633 -10.08554 -9.99146 -9.98895 -9.98762 -7.79363 -7.79218 -7.79075 -5.81721 -5.81576 -5.81434 -5.81129 -5.80983 -5.80841 -5.80149 -5.80005 -5.79861 -1.06193 -0.94623 -0.94474 -0.89228 -0.88975 -0.88842 -0.82462 -0.82285 -0.81196 -0.69522 -0.68861 -0.61204 -0.58556 -0.52721 -0.52005 -0.51462 -0.44143 -0.43605 -0.43237 -0.39215 -0.39138 -0.38827 -0.37988 -0.37439 -0.37258 -0.34781 -0.34477 -0.34350 -0.33533 -0.33283 -0.33108 -0.30242 -0.30201 -0.27884 -0.27720 -0.27551 -0.17513 -0.17097 -0.09546 -0.07506 -0.07261 -0.05860 -0.02732 -0.02320 -0.02151 -0.02013 -0.01847 -0.01161 0.01338 0.01738 0.02538 0.10044 0.12254 0.13269 0.15462 0.18110 0.19617 0.20800 0.21217 0.22795 0.24033 0.25472 0.26148 0.26873 0.27959 0.29055 0.29538 0.32069 0.32222 0.32997 0.33401 0.34552 0.35238 0.36111 0.40980 0.42185 0.43433 0.44263 0.45341 0.45441 0.47059 0.47594 0.48242 0.48515 0.49567 0.50784 0.52375 0.52601 0.53203 0.54118 0.54975 0.55533 0.56134 0.59052 0.61355 0.61949 0.62780 0.63747 0.64755 0.67146 0.67841 0.69019 0.71027 0.73719 0.74534 0.79315 0.82207 0.84375 0.85278 0.87607 0.91304 0.95677 1.00075 1.02540 1.24133 1.26782 1.28204 1.31032 1.33845 1.34341 5.03572 5.03779 5.04271 5.05519 5.07314 5.07654 5.10431 5.13886 5.14113 7.30519 7.44649 7.44819 22.35033 22.35879 22.36296 22.43961 22.44497 22.44757 31.38249 31.42634 31.42832 31.44379 31.45110 31.46069 191.55527 191.72290 191.72508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.19016 -88.18871 -88.18728 -14.10554 -14.10436 -14.10401 -14.05391 -14.05180 -14.05043 -10.08716 -10.08633 -10.08554 -9.99146 -9.98895 -9.98762 -7.79363 -7.79218 -7.79075 -5.81721 -5.81576 -5.81434 -5.81129 -5.80983 -5.80841 -5.80149 -5.80005 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0.43654 0.85225 0.86938 0.90126 0.21062 0.18474 0.16417 1.17445 0.81402 0.78403 0.43534 0.87078 0.85645 0.89694 0.19480 0.19762 0.16716 1.17445 0.81402 0.78408 0.43514 0.87167 0.85121 0.90128 0.18645 0.21096 0.16109 1.8514 -2.4332 5.7104 6.4774 -121.7497 -107.0939 -112.3768 -0.0197 -2.0400 3.8406 -8.0096 6.6463 1.3633 -0.0197 -2.0400 3.8406 12.1339 21.2361 -17.0903 -10.8416 -28.8278 38.4502 -2.2699 -1.6773 5.3197 1.0615 -3282.7944 -2111.5129 -707.3282 -48.9481 7.4032 61.0579 19.1016 22.6317 -23.0068 -897.4976 -773.4689 -482.0022 17.1899 -34.4833 -18.6077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.29939999999988 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.340669 0.000000 5.444459 5.554616 0.000000 2.686333 2.680909 4.541487 0.000000 2.775893 4.542740 2.680446 2.420467 0.000000 4.548351 2.778412 2.778194 2.423888 2.424686 0.000000 2.941885 7.723041 5.411264 5.100932 3.576205 5.995886 0.000000 7.742387 2.941350 5.647272 5.111883 6.022022 3.604080 9.575975 0.000000 7.794813 5.643251 2.941709 6.018167 5.110607 3.600935 8.295961 4.179657 0.000000 1.834520 3.938774 3.934588 1.359720 1.355394 2.715654 3.784761 6.026235 6.022074 0.000000 3.943754 1.831873 3.999023 1.360166 2.713003 1.358278 6.007671 3.798774 4.890443 2.279297 0.000000 4.002582 3.999152 1.831080 2.712601 1.361609 1.357808 4.864685 4.893191 3.795940 2.277437 2.275296 0.000000 1.747761 6.670495 5.172227 4.007955 2.886686 5.212180 1.196384 8.715482 7.910748 2.754146 5.027999 4.245286 0.000000 6.680994 1.747779 5.357908 4.012255 5.223217 2.902392 8.704222 1.196363 4.551311 5.036005 2.761304 4.257709 7.772611 0.000000 6.749040 5.355323 1.748157 5.220126 4.011193 2.899938 7.107463 4.553178 1.196348 5.031790 4.255739 2.758776 6.756694 4.615610 0.000000 0.5808539 0.2976746 0.1968129 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= 163 163 163 163 163 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 5253 NPrTT= 26418 LenC2= 4435 LenP2D= 14181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 163 163 163 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1749.79817061794 -1749.55700773501 0.241162882932 -1749.69095033315 -0.133942598139 -1749.27630005091 0.414650282236 -1750.15831601001 -0.882015959102 -1750.15664625024 0.001669759772 -1750.17405331698 -0.017407066740 -1750.17710872187 -0.003055404883 -1750.17754735850 -0.000438636633 -1750.17766038157 -0.000113023068 -1750.17767473290 -0.000014351334 -1750.17767803983 -0.000003306925 -1750.17762597139 0.000052068433 -1750.17762455357 0.000001417827 -1750.17762611102 -0.000001557456 -1750.17762618746 -0.000000076442 -1750.17762625070 -0.000000063239 -1750.17762625311 -0.000000002412 -1750.17762625313 -0.000000000015 -1750.17762625314 -0.000000000011 -1750.17762625314 0.000000000000 -1750.17762625 21 1.746078704044e+03 -6.454455442587e+03 1.796724520180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699369. IVT= 111844 IEndB= 111844 NGot= 4160749568 MDV= 4044729800 LenX= 4044729800 LenY= 4044699083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28403361e-01 -9.57296522e-01 2.24664848e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 7 7 7 7 7 7 6 6 6 6 6 6 0.024341215 -0.029283602 0.015564544 -0.005546657 -0.037212047 0.016822033 0.013227897 0.029557451 0.025978217 0.004540167 -0.011463876 0.002604682 0.004048126 0.008086709 0.003651049 -0.006536316 0.000840860 0.001067263 0.017229282 0.045046543 -0.065403853 -0.040879123 0.029381644 -0.063456829 -0.045811372 0.012410558 -0.065785409 0.001248959 -0.000393591 0.002634835 -0.003600224 0.000533219 -0.000508973 -0.001047031 0.003013350 -0.004389387 -0.008595746 -0.025320674 0.044096500 0.022371032 -0.016887513 0.042920589 0.025009792 -0.008309032 0.044204738 0.065785409 0.027139793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1750.22676855218 -1750.22680848845 -0.000039936273 -1750.22680723102 0.000001257436 -1750.22680888643 -0.000001655410 -1750.22680917663 -0.000000290197 -1750.22680921281 -0.000000036182 -1750.22680921507 -0.000000002258 -1750.22680921519 -0.000000000124 -1750.22680921531 -0.000000000119 -1750.22680921532 -0.000000000015 -1750.22680921532 0.000000000002 -1750.22680922 11 1.744701200731e+03 -6.382811811664e+03 1.761865400406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699369. IVT= 111844 IEndB= 111844 NGot= 4160749568 MDV= 4044729800 LenX= 4044729800 LenY= 4044699083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.200790 -88.199552 -88.198911 -14.094322 -14.093675 -14.093426 -14.063260 -14.060229 -14.059510 -10.085958 -10.085848 -10.085650 -10.000428 -9.996728 -9.995867 -7.801157 -7.799937 -7.799247 -5.825030 -5.823786 -5.823084 -5.818567 -5.817313 -5.816612 -5.810185 -5.809016 -5.808348 -1.037094 -0.924465 -0.924095 -0.878154 -0.874759 -0.873994 -0.806634 -0.806040 -0.796506 -0.686008 -0.676601 -0.598566 -0.571120 -0.520357 -0.502957 -0.493208 -0.441168 -0.422377 -0.407335 -0.404855 -0.403269 -0.380322 -0.370011 -0.358155 -0.357451 -0.345892 -0.342249 -0.338863 -0.338501 -0.336339 -0.333931 -0.294399 -0.292911 -0.284980 -0.282208 -0.280492 -0.152385 -0.151437 -0.114381 -0.096735 -0.089642 -0.061190 -0.052898 -0.048893 -0.044666 -0.033898 -0.033042 -0.013250 -0.008513 -0.002372 0.009320 0.120844 0.127235 0.134106 0.176325 0.182200 0.195624 0.212330 0.228824 0.239373 0.243779 0.261537 0.264596 0.267935 0.277717 0.285758 0.305953 0.313382 0.319868 0.331823 0.334978 0.344709 0.359511 0.364986 0.404448 0.414584 0.418124 0.438313 0.459934 0.461872 0.479281 0.480807 0.487254 0.502231 0.503136 0.511504 0.515314 0.520739 0.525834 0.543537 0.558558 0.571152 0.573565 0.599132 0.611707 0.620632 0.622347 0.642484 0.647307 0.673441 0.685169 0.690876 0.703231 0.717346 0.728894 0.782767 0.799578 0.843930 0.904929 0.910813 0.917413 0.921956 0.942823 0.946112 1.256040 1.273386 1.277500 1.317806 1.369609 1.389955 5.018588 5.029057 5.029514 5.031210 5.036908 5.044441 5.112824 5.130964 5.138343 7.287839 7.404080 7.409050 22.344625 22.353004 22.360093 22.405894 22.422851 22.425340 31.393972 31.426917 31.430244 31.449490 31.455195 31.461364 191.533412 191.671871 191.677761 121.095977 121.095966 121.095960 22.044772 22.044499 22.044390 22.047901 22.047846 22.047847 15.955625 15.955545 15.955427 15.950042 15.949991 15.949966 18.393613 18.393594 18.393666 17.452565 17.452527 17.452631 17.462665 17.462703 17.462790 17.474746 17.474668 17.474703 1.813194 2.096200 2.100516 2.240279 2.241783 2.243879 2.260473 2.256151 2.314769 2.022517 2.093017 1.724481 1.750135 2.008209 2.101055 1.200756 2.106467 1.954849 2.015568 1.405015 1.417557 2.131219 1.450901 1.475088 1.490479 1.776254 1.864071 1.956303 1.965767 1.661732 1.732725 2.010622 2.034277 1.919226 1.938569 1.943873 1.937312 1.932384 2.218856 2.073112 2.056865 2.716998 2.666145 2.635975 1.956258 1.987334 1.957742 2.377484 2.332290 2.466001 2.390939 1.537620 2.388534 2.200390 1.204768 1.749590 1.413058 1.503021 1.816925 1.705120 1.333201 1.352357 1.589614 1.317183 1.447989 1.884919 1.459574 1.391380 1.361117 2.769126 2.657052 1.907169 1.751368 2.522303 2.704345 1.796517 1.993934 1.834838 2.199963 3.395052 2.328509 2.149061 2.163676 2.419216 2.276521 2.367797 2.320863 2.221751 2.363313 2.361980 2.153057 2.100727 2.260835 2.225141 2.378000 2.237190 2.624151 2.559301 2.076516 2.497632 3.156169 2.393699 2.809347 3.522675 2.622602 3.418556 3.111025 2.750752 3.286883 2.924432 3.029875 3.094105 2.576395 3.166517 3.911005 3.917704 3.923181 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74113 1.22720 0.97953 1.00524 1.12596 0.80028 1.78857 1.79424 1.81037 0.21155 0.21074 0.20816 0.58383 0.65651 0.86266 0.24585 0.46336 0.85686 0.74113 1.22720 0.97953 1.00519 1.12624 0.79822 1.78680 1.79614 1.81028 0.21185 0.21039 0.20817 0.56168 0.68061 0.86146 0.19226 0.51928 0.85511 0.74114 1.22719 0.97963 1.00507 1.12744 0.80006 1.78974 1.79317 1.81019 0.21141 0.21080 0.20816 0.59973 0.64259 0.86057 0.30507 0.40176 0.85068 1.15971 0.83033 0.88759 0.72900 0.91515 1.14045 0.88525 -0.15141 0.25068 0.27987 1.15972 0.83030 0.88792 0.72871 1.04078 1.01595 0.88368 0.06613 0.00435 0.27699 1.15973 0.83028 0.88883 0.72788 1.12792 0.92701 0.88305 0.19690 -0.15263 0.27612 1.16056 0.82947 0.96994 0.75029 0.87186 0.95416 0.84399 0.17518 0.16084 0.22198 1.16057 0.82945 0.97133 0.75393 0.98696 0.83699 0.84183 0.14875 0.18082 0.21869 1.16057 0.82945 0.97125 0.75394 1.04709 0.77771 0.84113 0.13568 0.19429 0.21882 1.17443 0.81419 0.77792 0.49656 0.88070 0.87895 0.78317 0.05125 0.21736 0.22150 1.17443 0.81416 0.77924 0.49726 0.88031 0.88004 0.78072 0.11291 0.14575 0.22214 1.17443 0.81415 0.78030 0.49797 0.87785 0.88368 0.77903 0.20226 0.04572 0.22173 1.17458 0.81401 0.79004 0.43947 0.85934 0.87953 0.81030 0.17639 0.14737 0.22462 1.17458 0.81402 0.78959 0.43798 0.89680 0.84316 0.81190 0.13785 0.18499 0.22488 1.17458 0.81402 0.78953 0.43922 0.91206 0.82807 0.81158 0.11309 0.20936 0.22523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S N N N N N N C C C C C C 0.427942 0.428455 0.435612 0.073370 0.105471 0.134908 0.061724 0.070690 0.070074 -0.296032 -0.286980 -0.277113 -0.315652 -0.315740 -0.316729 0.00000 9.74777274e-01 -1.15845742e+00 9.19383340e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4776 -2.9445 0.2337 3.8553 -141.5174 -105.3531 -104.3956 -0.6738 -0.6313 0.0604 -24.4287 11.7356 12.6931 -0.6738 -0.6313 0.0604 16.3983 29.4892 -2.4586 -12.8146 -68.3503 4.9848 -9.4163 10.4620 -0.7418 -1.2163 -5299.0051 -2207.9251 -123.4305 -119.9634 -48.8435 97.9117 62.3673 -40.4289 65.2111 -1189.5911 -744.4832 -400.3866 24.6180 -19.3867 8.6494 0 -1750.2268092 2.737E-9 1.247E-4 -18.1621309,8.7251126,9.4370183,-0.5009855,-0.4693457,0.0449045 C01 [X(C6N6S3)] 0.9747773 -1.1584574 0.0919383 @ -0.000085206 0.000042451 0.000064787 0.000036247 0.000083481 -0.000024163 0.000014268 -0.000106466 0.000022624 -0.000121912 -0.000069378 0.000145775 0.000146552 -0.000121586 0.000229603 0.000095544 0.000114910 0.000006585 -0.000068205 -0.000062656 -0.000029873 0.000092359 -0.000038902 -0.000010833 0.000092946 -0.000031010 -0.000017039 0.000209129 0.000178545 -0.000490671 -0.000025759 -0.000152125 0.000107587 -0.000290707 0.000068888 -0.000126957 0.000057220 0.000050894 0.000080212 -0.000069917 0.000010458 0.000009493 -0.000082560 0.000032497 0.000032870 252.29939999999988 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035557 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6N6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.29939999999988 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6374.inp" -scrdir="/scratch/" chk=000035557-Freq.chk nprocshared=8 mem=31GB #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 000035557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 14 14 14 14 14 14 12 12 12 12 12 12 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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| 0.000489 0.000126 0.012963 0.003511 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.639854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.0184114524 174 396 174 63 63 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.29939999999988 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.340669 0.000000 5.444459 5.554615 0.000000 2.686334 2.680908 4.541487 0.000000 2.775893 4.542740 2.680446 2.420467 0.000000 4.548351 2.778411 2.778193 2.423887 2.424686 0.000000 2.941885 7.723041 5.411264 5.100932 3.576204 5.995886 0.000000 7.742387 2.941350 5.647272 5.111882 6.022022 3.604080 9.575975 0.000000 7.794814 5.643251 2.941709 6.018167 5.110607 3.600935 8.295962 4.179657 0.000000 1.834521 3.938773 3.934588 1.359720 1.355394 2.715654 3.784761 6.026234 6.022075 0.000000 3.943754 1.831872 3.999023 1.360166 2.713004 1.358278 6.007672 3.798774 4.890443 2.279297 0.000000 4.002582 3.999152 1.831079 2.712601 1.361609 1.357808 4.864685 4.893192 3.795941 2.277437 2.275297 0.000000 1.747761 6.670494 5.172227 4.007955 2.886686 5.212181 1.196384 8.715483 7.910749 2.754147 5.027999 4.245286 0.000000 6.680994 1.747779 5.357908 4.012255 5.223218 2.902392 8.704222 1.196363 4.551312 5.036005 2.761304 4.257710 7.772612 0.000000 6.749040 5.355323 1.748157 5.220126 4.011193 2.899938 7.107463 4.553178 1.196349 5.031790 4.255739 2.758776 6.756694 4.615610 0.000000 C6N6S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.29939999999988 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.2,2.2,3.2,4.3,5.3,6.3,7.1,8.1,9.1,10.2,11.2,12.2/rA:15SSSN2N2N2N1N1N1C3C3C3C2C2C2/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s1s7;s2s8;s3s9;/rC:;;;;;;;;;;;;;;; 0.5808539 0.2976746 0.1968129 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= 5253 NPrTT= 26418 LenC2= 4435 LenP2D= 14181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 163 163 163 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1749.84430192239 -1748.33574474111 1.508557181275 -1749.08528659790 -0.749541856790 -1750.12943091151 -1.044144313603 -1750.19766196013 -0.068231048626 -1750.20715279361 -0.009490833474 -1750.22384897362 -0.016696180014 -1750.22616519265 -0.002316219035 -1750.22668542589 -0.000520233232 -1750.22672769532 -0.000042269431 -1750.22673753174 -0.000009836426 -1750.22681947707 -0.000081945323 -1750.22681674200 0.000002735068 -1750.22681987708 -0.000003135081 -1750.22681975739 0.000000119695 -1750.22681992031 -0.000000162927 -1750.22681992279 -0.000000002479 -1750.22681992302 -0.000000000229 -1750.22681992307 -0.000000000045 -1750.22681992310 -0.000000000035 -1750.22681992 20 1.744701174099e+03 -6.382811760238e+03 1.761865354764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699645. IVT= 112120 IEndB= 112120 NGot= 4160749568 MDV= 4044729524 LenX= 4044729524 LenY= 4044698807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118592534. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.46D-14 2.08D-09 XBig12= 6.44D+02 1.04D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.46D-14 2.08D-09 XBig12= 4.36D+02 5.95D+00. 45 vectors produced by pass 2 Test12= 1.46D-14 2.08D-09 XBig12= 1.97D+00 2.20D-01. 45 vectors produced by pass 3 Test12= 1.46D-14 2.08D-09 XBig12= 5.91D-03 9.44D-03. 45 vectors produced by pass 4 Test12= 1.46D-14 2.08D-09 XBig12= 6.69D-06 3.50D-04. 26 vectors produced by pass 5 Test12= 1.46D-14 2.08D-09 XBig12= 2.74D-09 6.12D-06. 7 vectors produced by pass 6 Test12= 1.46D-14 2.08D-09 XBig12= 8.08D-13 1.55D-07. 2 vectors produced by pass 7 Test12= 1.46D-14 2.08D-09 XBig12= 4.64D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 260 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.871 0.046 173.214 0.001 0.053 54.868 533.753 4.983 384.218 0.078 0.214 82.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469.500S Fri May 5 13:24:18 2017 -88.20079 -88.19955 -88.19891 -14.09432 -14.09368 -14.09343 -14.06326 -14.06023 -14.05951 -10.08596 -10.08585 -10.08565 -10.00043 -9.99673 -9.99587 -7.80116 -7.79994 -7.79925 -5.82503 -5.82379 -5.82308 -5.81857 -5.81731 -5.81661 -5.81018 -5.80901 -5.80835 -1.03710 -0.92447 -0.92410 -0.87816 -0.87476 -0.87399 -0.80663 -0.80604 -0.79651 -0.68601 -0.67660 -0.59857 -0.57112 -0.52036 -0.50296 -0.49321 -0.44117 -0.42238 -0.40733 -0.40485 -0.40327 -0.38033 -0.37001 -0.35815 -0.35745 -0.34589 -0.34225 -0.33886 -0.33850 -0.33634 -0.33393 -0.29440 -0.29291 -0.28498 -0.28221 -0.28049 -0.15238 -0.15144 -0.11438 -0.09674 -0.08964 -0.06119 -0.05289 -0.04889 -0.04467 -0.03390 -0.03304 -0.01325 -0.00852 -0.00237 0.00932 0.12075 0.12724 0.13411 0.17625 0.18220 0.19562 0.21233 0.22883 0.23937 0.24378 0.26155 0.26460 0.26793 0.27772 0.28577 0.30596 0.31339 0.31988 0.33183 0.33498 0.34471 0.35951 0.36497 0.40443 0.41458 0.41811 0.43831 0.45993 0.46187 0.47928 0.48081 0.48726 0.50222 0.50313 0.51149 0.51531 0.52074 0.52583 0.54354 0.55856 0.57115 0.57357 0.59913 0.61170 0.62063 0.62234 0.64250 0.64728 0.67344 0.68515 0.69087 0.70323 0.71735 0.72889 0.78276 0.79957 0.84393 0.90491 0.91082 0.91741 0.92198 0.94282 0.94613 1.25597 1.27338 1.27750 1.31781 1.36962 1.38996 5.01859 5.02905 5.02951 5.03121 5.03690 5.04444 5.11281 5.13097 5.13833 7.28784 7.40408 7.40905 22.34462 22.35300 22.36009 22.40589 22.42285 22.42534 31.39397 31.42692 31.43025 31.44949 31.45519 31.46136 191.53341 191.67187 191.67776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S N N N N N N C C C C C C 0.427950 0.428481 0.435580 0.073414 0.105488 0.134939 0.061723 0.070694 0.070074 -0.296060 -0.287050 -0.277075 -0.315655 -0.315760 -0.316743 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 S S S N N N N N N C C C C C C 0.427950 0.428481 0.435580 0.073414 0.105488 0.134939 0.061723 0.070694 0.070074 -0.296060 -0.287050 -0.277075 -0.315655 -0.315760 -0.316743 0.00000 -1.00251600e+00 -1.13831374e+00 -4.68152563e-03 2.58871249e+02 4.61787559e-02 1.73213929e+02 8.47543633e-04 5.31533982e-02 5.48683871e+01 0.0005 0.0019 0.0037 3.3737 5.0921 5.3226 31.3620 41.2200 55.4745 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 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 31.3578 41.2195 55.4736 66.0014 74.8247 105.4254 128.8058 158.7419 165.5070 174.6684 202.9621 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