Gaussian 09 GINC-KIMIK2097 CBGUSER 000140510 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 333.91673999999995 0 1 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11171.inp" -scrdir="/scratch/" chk=000140510.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140510 1 2 3 4 5 6 7 8 9 127 127 32 12 12 12 12 1 1 126.9004000 126.9004000 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 5 6 7 4 5 6 7 5 6 7 8 9 2.08 2.08 1.7123 1.7125 1.4249 1.3774 1.3775 1.0816 1.0816 estimate D2E/DX2|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 6 1 1 5 2 2 4 3 3 4 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 7 5 6 6 4 7 7 4 8 8 5 9 9 91.8029 126.9149 121.0234 112.0616 126.9449 121.001 112.0541 112.0435 119.5268 128.4297 112.0379 119.5347 128.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 1 1 6 6 1 1 5 5 2 2 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 7 4 8 5 9 2 7 2 7 3 8 3 8 3 9 3 9 0.0035 179.982 -0.0084 -179.9955 0.0517 -179.9386 179.9818 -0.0085 179.9369 -0.0392 0.0022 -179.974 -179.9799 0.0058 0.0111 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 100 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 9 9 9 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= 1176 NPrTT= 5375 LenC2= 1169 LenP2D= 4271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.83D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01822 0.01918 0.02074 0.02124 0.02164 0.02213 0.14273 0.14712 0.16000 0.16290 0.21339 0.23990 0.24234 0.25000 0.25410 0.33309 0.35802 0.35873 0.40931 0.46301 0.53442 RFO step: Lambda=-5.19659650D-05 EMin= 1.82244583D-02 1 2 3 0.00237694 0.00001292 0.00000000 0.00000884 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4.01873 4.01874 3.38120 3.38123 2.74358 2.62044 2.62044 2.05484 2.05484 1.57966 2.18309 2.12548 1.97462 2.18316 2.12540 1.97462 1.94794 2.09792 2.23732 1.94793 2.09792 2.23733 0.00006 -3.14145 -0.00007 3.14149 0.00000 3.14142 -3.14143 -0.00001 -3.14148 0.00003 -0.00004 3.14146 3.14148 -0.00007 0.00006 -3.14149 -0.00027 -0.00027 0.00167 0.00167 0.00029 -0.00234 -0.00234 -0.00026 -0.00026 -0.00118 0.00002 -0.00025 0.00023 0.00001 -0.00024 0.00023 0.00036 -0.00114 0.00077 0.00036 -0.00114 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 -0.00051 0.01037 0.01035 0.00110 -0.00326 -0.00328 0.00052 0.00052 -0.00197 -0.00313 0.00075 0.00238 -0.00317 0.00078 0.00239 -0.00140 -0.00002 0.00143 -0.00140 -0.00003 0.00143 0.00003 0.00005 -0.00004 -0.00001 -0.00011 -0.00014 0.00001 -0.00002 0.00011 0.00009 -0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00044 0.00044 0.00122 0.00122 0.00082 -0.00295 -0.00293 -0.00107 -0.00108 -0.00369 0.00229 -0.00113 -0.00115 0.00226 -0.00110 -0.00116 0.00300 -0.00818 0.00518 0.00300 -0.00817 0.00517 -0.00022 -0.00026 0.00024 0.00024 0.00000 0.00033 -0.00029 0.00003 -0.00014 -0.00009 0.00015 0.00020 0.00012 0.00012 -0.00020 -0.00020 -0.00007 -0.00007 0.01159 0.01157 0.00191 -0.00621 -0.00622 -0.00055 -0.00056 -0.00566 -0.00084 -0.00038 0.00122 -0.00091 -0.00032 0.00123 0.00160 -0.00820 0.00660 0.00161 -0.00821 0.00660 -0.00019 -0.00022 0.00019 0.00023 -0.00011 0.00019 -0.00028 0.00001 -0.00003 0.00000 0.00014 0.00017 0.00013 0.00009 -0.00016 -0.00020 4.01866 4.01867 3.39280 3.39280 2.74549 2.61423 2.61422 2.05428 2.05428 1.57400 2.18225 2.12510 1.97584 2.18225 2.12508 1.97585 1.94954 2.08972 2.24392 1.94954 2.08972 2.24393 -0.00012 3.14152 0.00013 -3.14147 -0.00010 -3.14157 3.14148 0.00001 -3.14151 0.00003 0.00009 -3.14155 -3.14158 0.00002 -0.00010 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002341 0.000771 0.008298 0.002379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.162858e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 5 6 7 4 5 6 7 5 6 7 8 9 2.1266 2.1266 1.7893 1.7893 1.4518 1.3867 1.3867 1.0874 1.0874 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0017|-DE/DX = 0.0017|-DE/DX = 0.0003|-DE/DX = -0.0023|-DE/DX = -0.0023|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 6 1 1 5 2 2 4 3 3 4 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 7 5 6 6 4 7 7 4 8 8 5 9 9 90.508 125.0816 121.7812 113.1372 125.0858 121.7766 113.1376 111.6089 120.2022 128.1889 111.6083 120.2022 128.1895 -DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 6 6 1 1 6 6 1 1 5 5 2 2 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 4 8 5 9 2 7 2 7 3 8 3 8 3 9 3 0.0036 180.008 -0.0038 -180.0061 0.0002 -180.0098 180.0096 -0.0004 -179.9935 0.0017 -0.0025 -180.0073 -180.0064 -0.004 0.0032 -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 0 333.91673999999995 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; 0.000000 3.924400 0.000000 4.573369 4.573301 0.000000 2.080041 3.149506 2.568997 0.000000 3.149168 2.079981 2.569131 1.424900 0.000000 3.029368 4.339209 1.712334 1.377408 2.324212 0.000000 4.339114 3.029101 1.712467 2.324219 1.377540 2.459500 0.000000 3.258795 5.330699 2.434654 2.217923 3.373629 1.081623 3.510527 0.000000 5.330482 3.258273 2.434831 3.373591 2.217986 3.510496 1.081578 4.535000 0.000000 0.7706439 0.4878027 0.2987192 -7.74842 -5.76975 -5.76461 -5.76025 -0.86221 -0.73267 -0.71007 -0.64377 -0.63918 -0.54136 -0.50611 -0.46022 -0.39476 -0.38228 -0.38145 -0.35319 -0.33229 -0.28720 -0.27302 -0.25528 -0.23687 -0.22079 -0.21859 -0.07981 -0.06625 -0.05638 -0.00600 0.01743 0.02177 0.03768 0.03878 0.05383 0.06201 0.06203 0.06413 0.12663 0.14467 0.22202 0.23164 0.25672 0.28770 0.30416 0.31403 0.31634 0.35210 0.39038 0.40585 0.41310 0.44760 0.45471 0.46307 0.50239 0.51688 0.54734 0.58216 0.67023 0.72053 0.73549 0.75347 0.78749 0.78762 0.87452 0.95428 1.01272 1.04129 1.20310 1.22300 1.22755 5.05838 5.09553 5.21175 7.31001 12.43998 13.91817 22.28688 22.48904 22.59685 22.70402 191.58052 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 O|O|O|O|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 -88.14337 -9.96711 -9.96685 -9.94531 -9.94530 -7.74842 -5.76975 -5.76461 -5.76025 -0.86221 -0.73267 -0.71007 -0.64377 -0.63918 -0.54136 -0.50611 -0.46022 -0.39476 -0.38228 -0.38145 -0.35319 -0.33229 -0.28720 -0.27302 -0.25528 -0.23687 -0.22079 -0.21859 -0.07981 -0.06625 -0.05638 -0.00600 0.01743 0.02177 0.03768 0.03878 0.05383 0.06201 0.06203 0.06413 0.12663 0.14467 0.22202 0.23164 0.25672 0.28770 0.30416 0.31403 0.31634 0.35210 0.39038 0.40585 0.41310 0.44760 0.45471 0.46307 0.50239 0.51688 0.54734 0.58216 0.67023 0.72053 0.73549 0.75347 0.78749 0.78762 0.87452 0.95428 1.01272 1.04129 1.20310 1.22300 1.22755 5.05838 5.09553 5.21175 7.31001 12.43998 13.91817 22.28688 22.48904 22.59685 22.70402 191.58052 -0.00003 0.00002 0.00015 -0.00001 -0.00010 -0.00011 0.00000 -0.00005 0.00000 0.03033 -0.16514 -0.18306 -0.29493 0.30631 -0.01893 0.13736 0.13226 -0.02931 -0.00069 0.07087 -0.08139 0.04214 0.00000 0.00000 -0.00603 -0.01005 0.00000 0.00000 -0.12779 -0.00003 -0.14057 -0.00019 0.04689 -0.03664 -0.00832 -0.00001 -0.03707 0.01878 -0.00053 -0.02044 -0.02379 -0.06011 -0.06097 -0.05583 0.06209 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0.10993 1.93091 -2.75287 -0.07941 -0.07122 -0.05388 0.17841 -0.00885 -0.00001 0.00026 0.00007 0.00018 -0.00006 -0.00011 -0.00011 -0.00021 0.00000 0.01518 -0.04418 -0.04875 -0.02577 0.01726 -0.01282 -0.07373 -0.08738 0.05669 0.00167 -0.17515 0.22176 -0.12257 -0.00007 0.00033 -0.23574 0.26737 0.00025 0.00023 -0.23682 -0.00008 -0.19096 -0.00012 -0.02633 0.01480 -0.16295 0.00001 -0.02449 0.13927 -0.00452 0.00002 -0.01330 -0.09428 0.03160 0.02956 0.02737 -0.00015 -0.08696 0.02796 0.00013 -0.00027 0.23464 0.00066 0.04474 0.15623 0.07855 -0.32160 0.05628 -0.16803 0.00003 -0.10920 -0.03118 0.49255 0.00003 -0.11818 -0.08517 0.50291 -0.08534 0.12138 -0.80738 -0.87292 -0.55149 -0.10083 -0.34934 -0.00002 0.02726 0.01049 0.00355 -0.10825 -0.02394 -0.00836 -0.00586 0.01064 -0.00771 0.00278 0.00000 -0.00016 -0.00023 0.00020 -0.00006 -0.00002 -0.00015 0.00011 0.00000 -0.01134 0.03767 0.02455 0.02140 -0.01435 -0.03043 0.04021 0.09818 -0.02084 -0.00061 0.05577 -0.20006 0.14893 0.00013 0.00006 -0.30589 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0.05951 -0.11135 0.14229 0.00004 -0.23652 0.17125 -0.00676 0.33107 -0.46654 0.52492 0.31756 1.44819 1.35230 -0.00149 -0.97319 1.68673 -0.00248 0.00194 -1.94675 -0.00685 0.19398 1.11006 1.86601 -0.92545 -0.77997 -0.34361 0.00003 1.59552 -1.78734 -0.00508 -0.00026 0.29974 -0.10596 0.62965 -0.22074 0.77812 -0.81798 0.61650 0.16146 3.70155 3.46178 0.00008 -0.06782 -0.25010 -0.16901 0.08400 -0.21875 -0.05525 -0.12679 -0.00635 0.08057 -0.03561 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 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 H 1S 2S 9 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 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 H 1S|2S|9 H 1S|2S 1.03532 0.97330 0.83790 0.93247 1.06848 0.46840 0.61667 0.84472 0.01480 0.01310 0.02636 1.03532 0.97330 0.83794 0.93244 1.06849 0.46840 0.61662 0.84471 0.01479 0.01309 0.02636 0.74103 1.22738 0.97694 1.00817 1.10491 0.79414 1.80067 1.79187 1.80545 0.20919 0.21090 0.20926 0.74637 0.62775 0.79669 0.47291 0.26511 0.80383 1.17443 0.81410 0.74266 0.58797 0.85259 0.87483 0.85181 -0.01572 -0.04684 0.26700 1.17443 0.81410 0.74267 0.58794 0.85253 0.87488 0.85178 -0.01558 -0.04696 0.26704 1.17429 0.81417 0.75472 0.64282 0.86776 0.94374 0.85049 0.00586 0.23209 0.28352 1.17429 0.81417 0.75473 0.64275 0.86763 0.94376 0.85045 0.00578 0.23223 0.28356 0.50843 0.19159 0.50845 0.19155 1.3705 -0.0007 0.0017 1.3705 -72.6747 -70.7096 -80.4113 0.0022 -0.0011 0.0004 1.9238 3.8890 -5.8128 0.0022 -0.0011 0.0004 101.9248 -0.0236 -0.0366 36.8912 -0.0012 0.0017 40.0577 -0.0043 0.0007 -0.0074 -1389.5880 -1162.6576 -125.1911 0.0348 0.0027 0.0176 -0.0221 0.0318 -0.0273 -363.7410 -272.8935 -235.4685 0.0060 -0.0118 0.0051 0 0 0 0 0 0 0 0 0 333.91673999999995 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; 0.000000 3.896489 0.000000 4.697983 4.697960 0.000000 2.126619 3.190580 2.636617 0.000000 3.190518 2.126624 2.636618 1.451841 0.000000 3.090575 4.410771 1.789257 1.386677 2.369145 0.000000 4.410737 3.090513 1.789269 2.369149 1.386675 2.541593 0.000000 3.318798 5.394512 2.518191 2.229283 3.421803 1.087372 3.602743 0.000000 5.394470 3.318699 2.518205 3.421812 2.229290 3.602745 1.087375 4.641728 0.000000 0.7222618 0.4927627 0.2929189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 84 84 84 84 84 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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= 1176 NPrTT= 5375 LenC2= 1168 LenP2D= 4250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 2.07D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 84 84 84 84 84 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -574.066354503315 -574.060865740515 0.005488762800 -574.178443950101 -0.117578209586 -574.181010059597 -0.002566109496 -574.200443057722 -0.019432998125 -574.200752511741 -0.000309454018 -574.200766831675 -0.000014319934 -574.200767045510 -0.000000213835 -574.200767045929 -0.000000000419 -574.200767052457 -0.000000006527 -574.200767052496 -0.000000000040 -574.200767052503 -0.000000000007 -574.200767052503 0.000000000000 -574.200767053 13 5.569109730846e+02 -1.905563326635e+03 4.943126579215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321787. IVT= 40912 IEndB= 40912 NGot= 2818572288 MDV= 2812157142 LenX= 2812157142 LenY= 2812149645 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.39206543e-01 -2.70064153e-04 6.77441668e-04 1 2 3 4 5 6 7 8 9 53 53 16 6 6 6 6 1 1 -0.012746261 0.007018823 -0.000016647 -0.012777440 -0.007002671 -0.000004758 0.053395224 -0.000071164 -0.000001877 -0.001535487 0.007861628 0.000043318 -0.001350208 -0.007919063 -0.000011360 -0.011657293 0.028566216 -0.000010195 -0.011728848 -0.028426649 0.000010965 -0.000809071 0.003687291 -0.000006344 -0.000790616 -0.003714410 -0.000003102 0.053395224 0.014050202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.208108180520 -574.208356808865 -0.000248628345 -574.208292122346 0.000064686519 -574.208451395429 -0.000159273083 -574.208461496589 -0.000010101160 -574.208461576462 -0.000000079872 -574.208461580000 -0.000000003538 -574.208461583702 -0.000000003703 -574.208461583703 -0.000000000001 -574.208461583698 0.000000000005 -574.208461584 10 5.564444917573e+02 -1.891865490573e+03 4.877862074397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321787. IVT= 40912 IEndB= 40912 NGot= 2818572288 MDV= 2812157142 LenX= 2812157142 LenY= 2812149645 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= 3570 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 O O O O 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 -88.145375 -9.974852 -9.974658 -9.954753 -9.954737 -7.746844 -5.768654 -5.764036 -5.758434 -0.838497 -0.719959 -0.703675 -0.640047 -0.637042 -0.543621 -0.498053 -0.454708 -0.393179 -0.381614 -0.370438 -0.350204 -0.329219 -0.280921 -0.270727 -0.258270 -0.236506 -0.223380 -0.219990 -0.092277 -0.074770 -0.071404 -0.009636 -0.001692 0.020907 0.030312 0.039032 0.042358 0.054671 0.058192 0.061200 0.123792 0.138648 0.214986 0.226216 0.255434 0.288003 0.289999 0.310744 0.316999 0.354026 0.392565 0.401938 0.413503 0.430113 0.455709 0.463760 0.501073 0.522373 0.547299 0.563128 0.654952 0.720187 0.733670 0.754593 0.789416 0.794415 0.877573 0.950938 0.993232 1.012452 1.176288 1.212554 1.213372 5.059429 5.084300 5.188799 7.297652 12.216771 13.853118 22.277000 22.478233 22.585706 22.679003 191.557480 121.096089 15.959360 15.956803 15.954186 15.955864 18.391975 17.454238 17.460048 17.470428 1.671975 1.627749 1.291054 0.922729 1.050223 1.533074 1.447931 1.135011 1.386835 1.391123 1.051647 1.162773 1.664249 1.205634 0.761413 0.598812 0.592098 1.054502 0.974423 1.255001 1.624591 1.498092 1.426199 1.787737 0.226882 1.431175 0.176149 0.861629 0.254228 0.575558 0.252889 1.143138 1.093410 1.104978 1.347957 1.208396 1.361733 1.694694 1.061082 1.366247 1.477256 1.503528 1.586676 2.721176 2.786850 1.838475 1.605416 2.588438 2.417800 2.668660 2.849925 2.643593 1.148924 1.122600 2.821034 1.151718 2.114488 2.877862 2.892006 2.100822 1.948942 1.847125 2.526488 2.638100 13.837421 13.893517 13.874211 29.632707 2.839458 2.898842 57.391050 57.392306 57.387623 57.362517 495.154272 5.564444917573D+02 PT130.600S 2017-07-13T14:40:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 I I S C C C C H H 0.168466 0.168544 0.407439 -0.102816 -0.102807 -0.569457 -0.569353 0.299984 0.300000 0.00000 -7.74684 -5.76865 -5.76404 -5.75843 -0.83850 -0.71996 -0.70367 -0.64005 -0.63704 -0.54362 -0.49805 -0.45471 -0.39318 -0.38161 -0.37044 -0.35020 -0.32922 -0.28092 -0.27073 -0.25827 -0.23651 -0.22338 -0.21999 -0.09228 -0.07477 -0.07140 -0.00964 -0.00169 0.02091 0.03031 0.03903 0.04236 0.05467 0.05819 0.06120 0.12379 0.13865 0.21499 0.22622 0.25543 0.28800 0.29000 0.31074 0.31700 0.35403 0.39256 0.40194 0.41350 0.43011 0.45571 0.46376 0.50107 0.52237 0.54730 0.56313 0.65495 0.72019 0.73367 0.75459 0.78942 0.79442 0.87757 0.95094 0.99323 1.01245 1.17629 1.21255 1.21337 5.05943 5.08430 5.18880 7.29765 12.21677 13.85312 22.27700 22.47823 22.58571 22.67900 191.55748 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 O|O|O|O|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 -88.14538 -9.97485 -9.97466 -9.95475 -9.95474 -7.74684 -5.76865 -5.76404 -5.75843 -0.83850 -0.71996 -0.70367 -0.64005 -0.63704 -0.54362 -0.49805 -0.45471 -0.39318 -0.38161 -0.37044 -0.35020 -0.32922 -0.28092 -0.27073 -0.25827 -0.23651 -0.22338 -0.21999 -0.09228 -0.07477 -0.07140 -0.00964 -0.00169 0.02091 0.03031 0.03903 0.04236 0.05467 0.05819 0.06120 0.12379 0.13865 0.21499 0.22622 0.25543 0.28800 0.29000 0.31074 0.31700 0.35403 0.39256 0.40194 0.41350 0.43011 0.45571 0.46376 0.50107 0.52237 0.54730 0.56313 0.65495 0.72019 0.73367 0.75459 0.78942 0.79442 0.87757 0.95094 0.99323 1.01245 1.17629 1.21255 1.21337 5.05943 5.08430 5.18880 7.29765 12.21677 13.85312 22.27700 22.47823 22.58571 22.67900 191.55748 -0.00003 0.00003 -0.00015 -0.00001 -0.00010 -0.00012 0.00000 -0.00004 0.00000 0.03626 -0.17042 -0.18119 0.30482 0.30682 -0.03109 0.12142 0.12368 -0.03559 0.06375 0.00001 -0.07485 0.04099 0.00000 0.00000 -0.00706 -0.01098 0.00000 0.00000 0.12030 -0.00002 -0.12964 -0.00002 0.05711 -0.04357 0.00267 0.00000 0.00869 0.03510 -0.00829 0.00000 -0.02415 0.05801 -0.05221 -0.05955 0.06420 0.00002 -0.02010 0.00630 0.00001 -0.00001 -0.11719 0.00014 -0.04930 -0.06955 0.08980 -0.15188 -0.04076 0.03195 0.00000 -0.02220 0.00856 -0.01239 0.00000 -0.01781 0.00000 0.00125 -0.02053 -0.01066 -0.04029 -0.03060 0.07992 -0.02001 0.02282 0.00000 0.00734 -0.01257 -0.06449 -1.30708 -1.35379 0.02127 -0.02311 0.02714 -0.03749 0.00745 0.00002 0.00058 0.00201 0.00067 0.00099 0.00001 0.00071 -0.00058 0.00000 0.00460 -0.12551 -0.12348 0.31558 0.30085 -0.05271 0.16520 0.15765 -0.00917 0.09172 0.00002 -0.10550 0.06479 0.00000 -0.00001 -0.00418 -0.01688 0.00000 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 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 H 1S|2S|9 H 1S|2S 1.03670 0.96848 0.81541 0.94287 1.06848 0.45723 0.64332 0.84950 0.01419 0.01240 0.02620 1.03670 0.96848 0.81532 0.94296 1.06848 0.45710 0.64345 0.84950 0.01419 0.01240 0.02620 0.74107 1.22731 0.97792 1.00777 1.10532 0.82912 1.79839 1.79039 1.80633 0.20997 0.21141 0.20948 0.71072 0.60421 0.80196 0.49723 0.31003 0.83852 1.17451 0.81411 0.74585 0.58200 0.83622 0.86017 0.84179 -0.00943 -0.02564 0.26684 1.17451 0.81411 0.74585 0.58197 0.83618 0.86021 0.84178 -0.00939 -0.02567 0.26684 1.17440 0.81418 0.75164 0.67036 0.84525 0.92569 0.83400 0.00396 0.22573 0.28505 1.17440 0.81418 0.75164 0.67035 0.84520 0.92573 0.83400 0.00391 0.22578 0.28505 0.50506 0.20491 0.50506 0.20491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 I I S C C C C H H 0.165218 0.165222 0.322836 -0.086422 -0.086401 -0.530260 -0.530243 0.290024 0.290026 0.00000 4.63039147e-01 -8.68081315e-05 -1.53409714e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1769 -0.0002 -0.0004 1.1769 -72.4163 -70.4777 -80.9677 0.0004 0.0005 -0.0009 2.2042 4.1429 -6.3471 0.0004 0.0005 -0.0009 101.8286 -0.0209 -0.0115 38.9154 -0.0036 -0.0066 40.6329 -0.0067 -0.0067 0.0000 -1463.6187 -1161.3471 -126.3305 0.0511 -0.0100 0.0002 0.0351 -0.0193 0.0453 -375.8195 -289.3584 -235.5509 0.0067 -0.0002 0.0086 0 -574.2084616 9.148E-9 0.001632 1.6387971,3.080129,-4.7189261,0.0003345,0.0003968,-0.000659 C01 [X(C4H2I2S1)] 0.4630391 -0.0000868 -0.0001534 @ 0.000263015 -0.000101332 0.000002909 0.000260302 0.000106045 0.000002906 0.003477794 -0.000003558 -0.000003047 0.002020233 0.001000295 -0.000007050 0.002025106 -0.001008109 -0.000007853 -0.004858004 0.000511167 0.000002020 -0.004849953 -0.000506069 0.000003802 0.000831196 -0.000489617 0.000003564 0.000830312 0.000491178 0.000002749 333.91673999999995 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000140510 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H2I2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 333.91673999999995 0 1 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12889.inp" -scrdir="/scratch/" chk=000140510-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 000140510 1 2 3 4 5 6 7 8 9 127 127 32 12 12 12 12 1 1 126.9004000 126.9004000 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 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 (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| 0.004858 0.001633 0.009557 0.003966 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.260151e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 273.4263655185 84 178 84 28 28 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 333.91673999999995 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; 0.000000 3.896489 0.000000 4.697983 4.697959 0.000000 2.126620 3.190580 2.636617 0.000000 3.190518 2.126624 2.636617 1.451841 0.000000 3.090575 4.410771 1.789256 1.386677 2.369145 0.000000 4.410737 3.090513 1.789268 2.369149 1.386674 2.541592 0.000000 3.318798 5.394512 2.518191 2.229283 3.421803 1.087372 3.602743 0.000000 5.394470 3.318698 2.518205 3.421812 2.229290 3.602745 1.087376 4.641728 0.000000 C4H2I2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 333.91673999999995 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:9IISC3C3C3C3HH/rB:;;s1;s2s4;s3s4;s3s5;s6;s7;/rC:;;;;;;;;; 0.7222618 0.4927628 0.2929190 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= 1176 NPrTT= 5375 LenC2= 1168 LenP2D= 4250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 2.07D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 84 84 84 84 84 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -574.088875686929 -574.077954181669 0.010921505260 -574.187567578498 -0.109613396830 -574.186222951693 0.001344626806 -574.208141111507 -0.021918159815 -574.208441815141 -0.000300703634 -574.208461267456 -0.000019452315 -574.208461572277 -0.000000304821 -574.208461574993 -0.000000002716 -574.208461575011 -0.000000000018 -574.208461575054 -0.000000000043 -574.208461575060 -0.000000000006 -574.208461575 12 5.564444932654e+02 -1.891865562252e+03 4.877862418930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321751. IVT= 40876 IEndB= 40876 NGot= 402653184 MDV= 396238074 LenX= 396238074 LenY= 396230577 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653006 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7282237. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.23D-15 3.33D-09 XBig12= 3.19D+02 1.03D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.23D-15 3.33D-09 XBig12= 6.68D+01 3.79D+00. 27 vectors produced by pass 2 Test12= 5.23D-15 3.33D-09 XBig12= 2.74D+00 4.10D-01. 27 vectors produced by pass 3 Test12= 5.23D-15 3.33D-09 XBig12= 6.26D-03 1.62D-02. 27 vectors produced by pass 4 Test12= 5.23D-15 3.33D-09 XBig12= 5.47D-06 4.75D-04. 8 vectors produced by pass 5 Test12= 5.23D-15 3.33D-09 XBig12= 6.35D-10 7.65D-06. 2 vectors produced by pass 6 Test12= 5.23D-15 3.33D-09 XBig12= 4.84D-14 5.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 145 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.690 0.000 142.072 0.006 0.005 32.095 198.768 0.000 294.664 0.012 0.009 43.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT142.200S 2017-07-13T14:41:10.000+02:00 -88.14538 -9.97485 -9.97466 -9.95475 -9.95474 -7.74684 -5.76865 -5.76404 -5.75843 -0.83850 -0.71996 -0.70367 -0.64005 -0.63704 -0.54362 -0.49805 -0.45471 -0.39318 -0.38161 -0.37044 -0.35020 -0.32922 -0.28092 -0.27073 -0.25827 -0.23651 -0.22338 -0.21999 -0.09228 -0.07477 -0.07140 -0.00964 -0.00169 0.02091 0.03031 0.03903 0.04236 0.05467 0.05819 0.06120 0.12379 0.13865 0.21499 0.22622 0.25543 0.28800 0.29000 0.31074 0.31700 0.35403 0.39256 0.40194 0.41350 0.43011 0.45571 0.46376 0.50107 0.52237 0.54730 0.56313 0.65495 0.72019 0.73367 0.75459 0.78942 0.79441 0.87757 0.95094 0.99323 1.01245 1.17629 1.21255 1.21337 5.05943 5.08430 5.18880 7.29765 12.21677 13.85312 22.27700 22.47823 22.58571 22.67900 191.55748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 I I S C C C C H H 0.165219 0.165222 0.322837 -0.086423 -0.086400 -0.530261 -0.530243 0.290024 0.290026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 I I S C C C C 0.165219 0.165222 0.322837 -0.086423 -0.086400 -0.240237 -0.240217 0.00000 2.14071028e-05 4.63039893e-01 -1.53167641e-04 1.09690217e+02 5.41151809e-05 1.42072411e+02 5.96980457e-03 4.62303636e-03 3.20952459e+01 -10.1067 -0.0012 0.0012 0.0021 6.2610 11.5604 82.6952 133.1326 195.3865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.6952 133.1321 195.3773 196.7849 288.9358 316.4787 442.9350 612.0820 621.9185 695.8034 763.3774 785.3167 808.4072 859.2282 1094.1733 1153.3108 1297.4338 1414.7916 1465.6515 3242.2399 3245.8431 81.6084 4.7261 14.4179 19.0927 18.9288 8.1093 4.2752 3.4684 8.8308 1.5509 8.7619 1.2296 5.2946 6.6648 1.7220 1.1942 2.7784 8.3316 8.9047 1.0951 1.0987 0.3288 0.0494 0.3243 0.4356 0.9311 0.4785 0.4942 0.7656 2.0124 0.4424 3.0083 0.4468 2.0386 2.8991 1.2147 0.9358 2.7556 9.8256 11.2701 6.7827 6.8198 0.1164 0.0000 6.7615 0.1135 0.2948 0.6634 4.3325 0.0000 11.8556 0.0000 16.2698 106.9882 14.8956 73.4263 4.4578 0.1342 31.3723 0.3799 17.1069 3.6022 1.3074 53 53 16 6 6 6 6 1 1 0.55 -0.08 0.00 -0.55 -0.08 0.00 0.00 0.23 0.00 0.01 0.25 0.00 -0.01 0.25 0.00 -0.03 0.23 0.00 0.03 0.23 0.00 -0.02 0.23 0.00 0.02 0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.36 0.00 0.00 0.36 0.00 0.00 -0.59 0.00 0.00 0.59 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.33 0.00 0.00 -0.60 0.00 0.00 -0.60 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 -0.09 0.07 0.18 0.00 0.07 -0.18 0.00 -0.48 0.00 0.00 0.07 -0.06 0.00 0.07 0.06 0.00 -0.19 -0.19 0.00 -0.19 0.19 0.00 -0.26 -0.45 0.00 -0.26 0.45 0.00 0.07 0.13 0.00 -0.07 0.13 0.00 0.00 -0.50 0.00 0.04 -0.29 0.00 -0.04 -0.29 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 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