Gaussian 09 GINC-KIMIK2019 CBGUSER 000234778 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.01776999999998 0 1 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18390.inp" -scrdir="/scratch/" chk=000234778.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234778 1 2 3 4 5 6 7 8 9 10 11 127 32 16 16 14 12 12 12 12 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 5 6 7 7 8 8 9 6 9 5 5 6 7 8 10 9 11 2.0659 1.7283 1.7195 1.2176 1.2215 1.4462 1.3755 1.434 1.0865 1.3694 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 5 6 6 8 7 7 9 1 1 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 6 6 5 7 7 8 10 10 9 11 11 2 8 8 91.6885 125.7041 118.5193 115.7766 119.0273 111.8241 129.1486 111.914 124.6377 123.4483 112.6003 122.2267 125.173 119.6285 128.3984 111.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 3 3 4 4 2 2 5 5 6 6 10 10 7 7 11 11 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 7 1 8 2 7 2 7 8 10 8 10 9 11 9 11 1 2 1 2 -179.9832 0.0295 179.9987 -0.0307 -180.0 -0.0152 0.014 179.9988 -0.021 179.9883 179.9934 0.0027 -0.0021 -179.9906 179.9887 0.0002 179.9917 0.0244 -0.0202 -179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1891 NPrTT= 9359 LenC2= 1820 LenP2D= 6549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.63D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01081 0.01635 0.01766 0.01932 0.02076 0.02160 0.02246 0.10048 0.14883 0.15502 0.16038 0.20405 0.22698 0.22772 0.24682 0.25075 0.25249 0.27051 0.31015 0.32300 0.35232 0.35392 0.39360 0.47103 0.53416 0.74695 0.95489 RFO step: Lambda=-6.71865116D-07. 1 2 0.00087284 0.00000062 0.00000050 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.97624 3.41141 3.41037 2.44588 2.45237 2.72348 2.62490 2.70818 2.06246 2.63393 2.06155 1.54000 2.18143 2.05254 2.04921 2.09441 1.97663 2.21215 1.96588 2.13894 2.17837 1.97275 2.15901 2.15143 2.10453 2.20914 1.96952 3.14110 -0.00074 -3.14136 0.00073 3.14139 0.00008 -0.00032 3.14156 0.00058 -3.14128 -3.14128 0.00005 -0.00001 3.14138 -3.14133 0.00007 3.14157 -0.00056 0.00017 3.14122 0.00011 -0.00002 -0.00026 0.00018 0.00015 -0.00016 0.00024 -0.00014 0.00002 0.00032 0.00004 0.00002 0.00008 -0.00011 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00005 -0.00005 0.00010 -0.00010 0.00005 0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00026 -0.00031 -0.00016 -0.00016 -0.00006 0.00006 -0.00006 -0.00001 0.00002 0.00000 0.00014 -0.00009 0.00005 0.00004 -0.00009 -0.00007 0.00016 -0.00002 0.00010 -0.00008 0.00001 -0.00014 0.00013 -0.00007 0.00012 -0.00006 -0.00005 -0.00008 0.00003 0.00008 -0.00019 -0.00015 0.00013 0.00016 0.00007 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00050 0.00000 -0.00067 0.00032 0.00027 -0.00066 0.00042 -0.00033 0.00004 0.00057 0.00010 -0.00001 0.00028 -0.00039 0.00011 -0.00007 0.00002 0.00005 -0.00008 0.00029 -0.00021 -0.00014 -0.00033 0.00047 -0.00038 0.00018 0.00021 0.00114 0.00181 -0.00055 -0.00178 0.00055 -0.00023 0.00071 -0.00007 -0.00143 -0.00078 -0.00070 -0.00004 0.00004 0.00050 -0.00063 -0.00017 0.00005 0.00137 -0.00041 0.00091 0.00050 -0.00026 -0.00099 0.00016 0.00011 -0.00072 0.00048 -0.00040 0.00004 0.00059 0.00010 0.00013 0.00019 -0.00034 0.00015 -0.00015 -0.00005 0.00021 -0.00010 0.00039 -0.00030 -0.00013 -0.00047 0.00060 -0.00045 0.00030 0.00015 0.00108 0.00173 -0.00053 -0.00170 0.00036 -0.00038 0.00084 0.00010 -0.00137 -0.00074 -0.00067 -0.00004 0.00004 0.00048 -0.00061 -0.00017 0.00005 0.00131 -0.00039 0.00087 3.97673 3.41115 3.40939 2.44604 2.45248 2.72276 2.62538 2.70778 2.06250 2.63452 2.06164 1.54014 2.18162 2.05220 2.04936 2.09425 1.97658 2.21235 1.96578 2.13934 2.17807 1.97262 2.15854 2.15203 2.10408 2.20944 1.96967 -3.14100 0.00099 3.14129 -0.00097 -3.14144 -0.00030 0.00052 -3.14153 -0.00078 3.14117 3.14124 0.00001 0.00003 -3.14132 3.14125 -0.00010 -3.14157 0.00074 -0.00022 -3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000092 0.003433 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.760778e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 5 6 7 7 8 8 9 6 9 5 5 6 7 8 10 9 11 2.1041 1.8052 1.8047 1.2943 1.2977 1.4412 1.389 1.4331 1.0914 1.3938 1.0909 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 6 3 3 4 2 2 5 6 6 8 7 7 9 1 1 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 6 6 5 7 7 8 10 10 9 11 11 2 8 8 88.2356 124.9867 117.6021 117.4112 120.0006 113.2526 126.7468 112.6364 122.5524 124.8112 113.0301 123.7021 123.2678 120.5805 126.5742 112.8453 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 9 9 6 6 3 3 4 4 2 2 5 5 6 6 10 10 7 7 11 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 7 1 8 2 7 2 7 8 10 8 10 9 11 9 11 1 2 1 -180.0283 -0.0425 180.0131 0.0419 -180.0117 0.0047 -0.0181 -180.0018 0.0335 180.0181 180.018 0.0027 -0.0007 -180.0119 180.0151 0.0039 -180.0014 -0.0323 0.0097 -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 0 253.01776999999998 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; 0.000000 3.276754 0.000000 6.784878 3.857010 0.000000 6.121258 2.845858 2.170332 0.000000 5.844027 2.739374 1.217554 1.221483 0.000000 4.495365 1.728342 2.292425 2.262686 1.446164 0.000000 4.350265 2.578098 2.895866 3.576641 2.548509 1.375460 0.000000 3.107675 2.567852 4.286924 4.561020 3.739663 2.328223 1.434028 0.000000 2.065937 1.719487 4.744722 4.359860 3.879919 2.473648 2.332579 1.369370 0.000000 5.305271 3.631520 2.793372 4.094748 2.914912 2.184294 1.086483 2.225854 3.355791 0.000000 3.358472 3.621777 5.097805 5.602769 4.705879 3.345952 2.212243 1.085244 2.182901 2.611635 0.000000 3.5868905 0.3369289 0.3079976 -9.99534 -9.95750 -9.95160 -7.76795 -5.78994 -5.78400 -5.77910 -1.18777 -1.01790 -0.88466 -0.77071 -0.72976 -0.70092 -0.63392 -0.54088 -0.52531 -0.51906 -0.50799 -0.45680 -0.44602 -0.40560 -0.39520 -0.38274 -0.35190 -0.29963 -0.28742 -0.27577 -0.26997 -0.26948 -0.25495 -0.24161 -0.13640 -0.09210 -0.06225 -0.01757 -0.00778 0.02750 0.03257 0.03511 0.05294 0.08710 0.11995 0.13109 0.16990 0.20042 0.24810 0.25524 0.25870 0.29118 0.29529 0.30334 0.33256 0.34627 0.36772 0.36875 0.38663 0.40547 0.43798 0.44444 0.48003 0.49723 0.51065 0.52993 0.54143 0.56444 0.58441 0.59507 0.66351 0.66641 0.71902 0.73791 0.73836 0.74720 0.79173 0.83238 0.86221 0.88234 0.93379 0.98646 1.06199 1.17774 1.30538 1.32752 1.55535 1.79116 5.04868 5.09442 5.21416 7.41393 12.72700 22.28731 22.41807 22.56543 22.69051 31.31128 41.45853 41.58477 191.69969 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -88.16337 -18.80920 -18.80689 -14.24001 -9.99861 -9.99534 -9.95750 -9.95160 -7.76795 -5.78994 -5.78400 -5.77910 -1.18777 -1.01790 -0.88466 -0.77071 -0.72976 -0.70092 -0.63392 -0.54088 -0.52531 -0.51906 -0.50799 -0.45680 -0.44602 -0.40560 -0.39520 -0.38274 -0.35190 -0.29963 -0.28742 -0.27577 -0.26997 -0.26948 -0.25495 -0.24161 -0.13640 -0.09210 -0.06225 -0.01757 -0.00778 0.02750 0.03257 0.03511 0.05294 0.08710 0.11995 0.13109 0.16990 0.20042 0.24810 0.25524 0.25870 0.29118 0.29529 0.30334 0.33256 0.34627 0.36772 0.36875 0.38663 0.40547 0.43798 0.44444 0.48003 0.49723 0.51065 0.52993 0.54143 0.56444 0.58441 0.59507 0.66351 0.66641 0.71902 0.73791 0.73836 0.74720 0.79173 0.83238 0.86221 0.88234 0.93379 0.98646 1.06199 1.17774 1.30538 1.32752 1.55535 1.79116 5.04868 5.09442 5.21416 7.41393 12.72700 22.28731 22.41807 22.56543 22.69051 31.31128 41.45853 41.58477 191.69969 -0.00003 0.00000 0.00000 0.00002 0.00008 -0.00009 -0.00007 -0.00010 -0.00010 -0.00006 0.00002 0.00000 -0.00025 0.00013 0.03833 -0.13519 0.08605 0.37835 0.26391 0.14682 -0.00193 0.00001 -0.08201 -0.00636 -0.11652 0.03467 0.00004 0.10510 -0.01697 0.00000 0.00000 -0.00217 0.00099 0.00001 -0.00390 0.00000 0.00002 -0.18860 -0.00003 -0.04604 0.00012 -0.00601 0.01850 0.00003 -0.04280 -0.00951 -0.01617 -0.02387 -0.03681 -0.06482 -0.06643 -0.00003 -0.03819 -0.05356 -0.04223 0.00001 0.00000 0.01406 0.00013 -0.02617 0.12545 -0.06771 -0.08963 -0.14527 -0.03162 -0.00013 0.00887 -0.01557 0.00002 -0.00841 0.00397 0.01306 -0.00665 0.00001 -0.00001 0.00006 -0.01082 -0.00293 0.01418 0.01776 0.00093 0.01179 -0.01574 -0.02939 0.08201 -0.04500 -0.02953 -0.03106 0.00001 0.00120 0.00000 -0.00765 -0.00163 -0.07154 -1.86456 0.03621 -0.02824 0.01521 -0.02071 0.00177 0.00088 -0.00126 0.00783 0.00028 0.00010 0.00013 0.00065 -0.00057 0.00079 -0.00010 0.00103 0.00318 -0.00145 0.00039 0.00000 -0.00499 0.00030 0.00995 -0.10674 0.06676 0.33221 0.28171 0.17789 -0.01864 0.00000 -0.09796 -0.00830 -0.17812 0.02241 0.00002 0.16061 -0.04441 0.00004 -0.00001 -0.01262 0.00060 0.00000 0.00441 0.00000 0.00006 -0.56261 -0.00014 -0.23847 0.00068 -0.02413 0.06028 0.00012 -0.25963 -0.25647 0.07830 -0.28182 -0.28305 -0.38208 -0.12275 0.00007 -0.37630 -0.40483 -0.34724 0.00027 -0.00011 0.18091 0.00337 -0.58453 1.20447 -1.28114 -0.73481 -1.14729 -0.50978 -0.00115 0.26899 -0.16708 0.00002 0.05812 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0.01077 -0.02903 -0.04943 -0.03475 -0.00001 0.04229 -0.00405 0.02297 0.14191 0.00004 0.03547 -0.08888 -0.00005 0.00005 -0.01831 0.03271 0.00013 0.00082 -0.00001 -0.00002 -0.05480 -0.00008 0.04813 -0.00022 -0.02164 -0.08681 -0.00012 -0.07745 -0.78456 -0.22684 0.44308 -0.13376 1.04398 0.59688 -0.00003 -0.90996 0.08606 -1.49264 0.00023 -0.00047 2.32266 0.00631 -0.78845 -1.86398 0.43361 0.30826 -0.56171 1.36592 0.00079 -0.68147 -0.10681 0.00018 0.41207 1.53000 -2.33282 -1.13611 0.00065 0.00005 -0.00195 0.41145 -0.33456 0.01287 -0.11618 0.14634 -0.20969 0.82605 -1.70617 -1.05230 3.92235 -2.37216 2.10970 0.87885 0.44608 -0.00010 0.18705 -0.00294 0.28155 -0.29314 -0.16343 0.05299 -0.01283 0.01948 -0.07718 0.03703 -0.04773 0.06181 0.00000 -0.00002 -0.00001 -0.00006 -0.00053 -0.00002 -0.00037 -0.00013 -0.00001 -0.00015 0.00005 0.00000 0.00022 0.00010 0.02469 -0.03183 -0.06422 0.02047 -0.07026 0.12294 -0.09089 -0.00004 0.03303 -0.07327 0.11343 -0.17133 0.00002 0.10022 -0.09064 -0.00001 0.00001 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0.00296 0.06563 -0.50737 1.14634 -0.90204 -0.00049 1.03584 -0.03918 0.35222 -0.00076 -0.00020 -1.23324 -0.01849 3.08989 -1.41488 0.91782 -0.00732 -0.12522 -1.26616 -0.00130 -0.22716 -0.16479 0.00039 -1.31772 0.18026 2.62040 -1.06633 0.00105 -0.00006 -0.00204 0.44958 0.00332 0.62768 0.36724 0.68090 -0.50578 -0.84071 0.50724 0.65453 3.41580 2.51999 -2.94238 -0.09636 -0.07744 -0.00013 0.18088 -0.11990 0.18713 -0.30175 -0.13724 -0.06585 0.00999 -0.07502 -0.10799 -0.01141 0.00822 0.04243 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S 1.03600 0.97697 0.72358 1.04073 1.06760 0.29110 0.74757 0.83164 0.01012 0.02289 0.01592 0.74108 1.22728 0.97840 1.00585 1.11514 0.78475 1.79019 1.80021 1.80622 0.21131 0.20904 0.20885 0.60479 0.74396 0.80961 0.22104 0.46258 0.77910 1.13261 0.85891 0.98399 0.90750 1.16994 1.11922 1.05697 0.31015 0.28466 0.35184 1.13261 0.85892 0.98252 0.91114 1.35831 0.93537 1.05413 0.42281 0.17468 0.35775 1.15946 0.83057 0.90090 0.53162 1.01735 0.97925 1.00072 0.15216 0.04176 0.28120 1.17426 0.81409 0.76356 0.49207 0.79892 0.91481 0.92090 -0.00366 -0.00585 0.29181 1.17438 0.81416 0.75948 0.48430 0.91327 0.94165 0.76486 0.06791 0.10079 0.19852 1.17436 0.81419 0.75889 0.44216 0.90770 0.92403 0.79986 -0.01123 -0.02132 0.20803 1.17441 0.81408 0.74484 0.79395 0.82540 0.91477 0.85730 0.08158 0.13545 0.33717 0.50671 0.19351 0.51112 0.21027 4.3590 -1.8530 0.0012 4.7365 -76.0318 -70.7392 -73.2785 1.7433 -0.0010 0.0004 -2.6820 2.6107 0.0713 1.7433 -0.0010 0.0004 -102.3833 -68.7581 -0.0127 -46.4927 -8.9142 0.0045 -68.0765 -15.6607 -0.0017 0.0019 -2460.9871 -454.6112 -93.4443 -66.3805 -0.0360 -132.8351 -0.0132 -0.0268 -0.0144 -513.0057 -460.0883 -99.4833 -0.0025 -0.0101 -46.5373 0 0 0 0 0 0 0 0 0 0 0 253.01776999999998 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; 0.000000 3.398243 0.000000 6.907059 4.001307 0.000000 6.354528 2.969908 2.299030 0.000000 5.958036 2.817398 1.294302 1.297738 0.000000 4.585253 1.805241 2.341117 2.341638 1.441203 0.000000 4.398299 2.677351 2.872124 3.655889 2.530190 1.389037 0.000000 3.140886 2.674475 4.278997 4.670498 3.740875 2.348519 1.433107 0.000000 2.104134 1.804693 4.811477 4.507964 3.926412 2.513004 2.357840 1.393815 0.000000 5.360278 3.725525 2.674867 4.119155 2.848234 2.179916 1.091408 2.242940 3.393339 0.000000 3.337874 3.726087 5.082126 5.718106 4.714178 3.378604 2.231346 1.090923 2.191125 2.661515 0.000000 3.3823303 0.3215749 0.2936556 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= 102 102 102 102 102 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1891 NPrTT= 9359 LenC2= 1820 LenP2D= 6489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.80D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 102 102 102 102 102 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -767.354005842890 -767.454174651046 -0.100168808156 -767.522525028054 -0.068350377008 -766.226474090815 1.296050937239 -767.474274563395 -1.247800472581 -767.642645969591 -0.168371406195 -767.655811247466 -0.013165277875 -767.659400097738 -0.003588850273 -767.659704309561 -0.000304211823 -767.659715947941 -0.000011638379 -767.659718051691 -0.000002103750 -767.659718088545 -0.000000036854 -767.659718114014 -0.000000025469 -767.659718114777 -0.000000000763 -767.659718114910 -0.000000000133 -767.659718114943 -0.000000000033 -767.659718114947 -0.000000000004 -767.659718115 17 7.580545840051e+02 -2.752813481821e+03 7.536851183221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15321301. IVT= 51635 IEndB= 51635 NGot= 939524096 MDV= 925126416 LenX= 925126416 LenY= 925115366 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.71497592e+00 -7.29014788e-01 4.75409951e-04 1 2 3 4 5 6 7 8 9 10 11 53 16 8 8 7 6 6 6 6 1 1 0.014661822 0.002722142 -0.000004154 -0.006317015 0.059728685 -0.000024088 -0.062336831 -0.077356855 -0.000011092 -0.023868812 0.099695129 0.000010041 0.070161698 -0.019030200 -0.000005928 -0.006766216 -0.016828755 0.000034197 0.003417201 -0.014565706 -0.000015968 -0.007266996 -0.025795028 -0.000018862 0.017795296 -0.004795413 0.000039226 -0.003039397 -0.001834330 -0.000002187 0.003559251 -0.001939668 -0.000001184 0.099695129 0.030715280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.680925560665 -767.680948206426 -0.000022645760 -767.680928333235 0.000019873191 -767.680948906916 -0.000020573681 -767.680953974521 -0.000005067606 -767.680954152328 -0.000000177807 -767.680954196075 -0.000000043748 -767.680954203919 -0.000000007843 -767.680954204061 -0.000000000142 -767.680954204094 -0.000000000033 -767.680954204094 0.000000000000 -767.680954204 11 7.571764569632e+02 -2.725787755836e+03 7.408660214723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15321301. IVT= 51635 IEndB= 51635 NGot= 939524096 MDV= 925126416 LenX= 925126416 LenY= 925115366 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= 5356 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 O O O O O O O O O O O O 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 -88.170819 -18.809388 -18.808859 -14.225787 -10.012110 -10.008144 -9.965563 -9.961056 -7.771392 -5.793684 -5.788732 -5.782414 -1.118538 -0.963114 -0.862715 -0.763210 -0.727288 -0.698646 -0.634511 -0.536556 -0.524892 -0.503789 -0.481393 -0.452321 -0.442407 -0.403423 -0.383322 -0.383263 -0.358749 -0.297845 -0.279035 -0.275067 -0.269983 -0.266684 -0.248370 -0.243331 -0.152430 -0.106518 -0.076797 -0.047636 -0.013776 0.005952 0.030008 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-0.01185 -0.01217 0.04696 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S 1.03727 0.97200 0.70111 1.05509 1.06460 0.28032 0.77507 0.83223 0.00740 0.02251 0.01558 0.74113 1.22720 0.97958 1.00525 1.12023 0.81948 1.78890 1.79750 1.80692 0.21178 0.20987 0.20906 0.58340 0.70259 0.81304 0.26209 0.47589 0.81068 1.13278 0.85880 0.99295 0.93294 1.17106 1.05107 1.05738 0.34897 0.28580 0.37423 1.13279 0.85880 0.99281 0.93498 1.33482 0.89295 1.04978 0.43778 0.20079 0.37612 1.15963 0.83052 0.89324 0.62685 0.99059 0.95229 0.97879 0.13993 0.03832 0.30346 1.17438 0.81412 0.76077 0.50486 0.78220 0.89187 0.90352 -0.03093 0.00647 0.28227 1.17441 0.81416 0.76243 0.49465 0.91566 0.93522 0.75507 0.06605 0.08553 0.19862 1.17440 0.81421 0.76065 0.45566 0.90747 0.91397 0.79209 -0.01867 -0.02316 0.21329 1.17459 0.81406 0.74420 0.81826 0.79179 0.88576 0.83082 0.12204 0.12701 0.33246 0.50284 0.19392 0.50780 0.21424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I S O O N C C C C H H 0.236816 0.435403 -0.205986 -0.211614 0.086395 -0.089518 -0.201803 0.010093 -0.640990 0.303237 0.277966 0.00000 1.98395293e+00 -7.26060678e-01 -4.60445320e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0427 -1.8455 -0.0012 5.3698 -76.3034 -70.4456 -73.9155 1.5496 0.0029 -0.0010 -2.7486 3.1093 -0.3607 1.5496 0.0029 -0.0010 -95.9498 -66.0564 -0.0191 -48.2496 -9.9063 -0.0022 -69.4372 -15.4232 -0.0099 0.0007 -2557.3785 -465.1417 -94.4609 -59.7407 -0.0377 -125.6912 -0.0027 -0.1259 0.0020 -542.9674 -483.7480 -101.8379 0.0110 -0.0357 -43.0436 0 -767.6809542 7.969E-9 1.454E-4 -2.0434918,2.3116636,-0.2681717,1.1520677,0.0021636,-0.0007108 C01 [X(C4H2I1N1O2S1)] 1.9839529 -0.7260607 -0.0004604 @ 0.000106372 0.000027589 0.000000530 0.000215674 -0.000167920 0.000057251 -0.000053557 -0.000154481 -0.000001493 -0.000006959 0.000178072 -0.000005829 0.000248552 0.000090365 0.000000252 -0.000212565 0.000223352 -0.000041577 0.000159369 -0.000184226 0.000024233 -0.000164868 -0.000263516 0.000014845 -0.000250972 0.000381432 -0.000055147 0.000015324 -0.000033575 0.000003182 -0.000056371 -0.000097091 0.000003753 253.01776999999998 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000234778 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H2INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.01776999999998 0 1 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18792.inp" -scrdir="/scratch/" chk=000234778-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234778 1 2 3 4 5 6 7 8 9 10 11 127 32 16 16 14 12 12 12 12 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000451 0.000168 0.002338 0.001051 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.177696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.0643193976 103 231 103 36 36 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 253.01776999999998 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; 0.000000 3.398243 0.000000 6.907059 4.001307 0.000000 6.354528 2.969908 2.299030 0.000000 5.958035 2.817397 1.294303 1.297738 0.000000 4.585252 1.805241 2.341117 2.341638 1.441203 0.000000 4.398299 2.677351 2.872124 3.655889 2.530190 1.389037 0.000000 3.140885 2.674476 4.278997 4.670498 3.740875 2.348519 1.433108 0.000000 2.104134 1.804693 4.811477 4.507964 3.926412 2.513003 2.357840 1.393814 0.000000 5.360278 3.725525 2.674867 4.119156 2.848234 2.179915 1.091408 2.242941 3.393339 0.000000 3.337874 3.726087 5.082126 5.718107 4.714178 3.378604 2.231346 1.090923 2.191125 2.661515 0.000000 C4H2INO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 253.01776999999998 AuxInfo=1/0/N:8,7,9,6,1,5,3,4,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:11ISO1O1NC3C3C3C3HH/rB:;;;s3s4;s2s5;s6;s7;s1s2s8;s7;s8;/rC:;;;;;;;;;;; 3.3823302 0.3215749 0.2936556 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= 1891 NPrTT= 9359 LenC2= 1820 LenP2D= 6489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.80D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 102 102 102 102 102 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -767.358303734344 -767.431986494398 -0.073682760054 -767.323560293469 0.108426200929 -766.398238969301 0.925321324169 -767.597002272691 -1.198763303390 -767.591928983478 0.005073289213 -767.628861825419 -0.036932841941 -767.677959324942 -0.049097499524 -767.680936255594 -0.002976930652 -767.681027702783 -0.000091447189 -767.681063331317 -0.000035628534 -767.681064962517 -0.000001631201 -767.681065064431 -0.000000101913 -767.681065080889 -0.000000016458 -767.681065081525 -0.000000000636 -767.681065081692 -0.000000000168 -767.681065081721 -0.000000000028 -767.681065082 17 7.571765314153e+02 -2.725788148964e+03 7.408662330696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15321465. IVT= 51799 IEndB= 51799 NGot= 939524096 MDV= 925126252 LenX= 925126252 LenY= 925115202 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523879 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=15290948. 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= 5356 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 34 vectors produced by pass 0 Test12= 6.70D-15 2.78D-09 XBig12= 7.95D+02 2.43D+01. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.70D-15 2.78D-09 XBig12= 4.06D+02 4.65D+00. 33 vectors produced by pass 2 Test12= 6.70D-15 2.78D-09 XBig12= 3.18D+00 6.13D-01. 33 vectors produced by pass 3 Test12= 6.70D-15 2.78D-09 XBig12= 3.99D-03 1.57D-02. 33 vectors produced by pass 4 Test12= 6.70D-15 2.78D-09 XBig12= 3.49D-06 2.56D-04. 13 vectors produced by pass 5 Test12= 6.70D-15 2.78D-09 XBig12= 5.36D-10 3.47D-06. 2 vectors produced by pass 6 Test12= 6.70D-15 2.78D-09 XBig12= 2.40D-13 6.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 181 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.156 -2.677 90.852 -0.014 -0.005 29.675 428.520 -7.685 267.709 -0.034 -0.021 41.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.600S 2017-12-18T06:55:05.000+01:00 -88.17081 -18.80939 -18.80886 -14.22579 -10.01210 -10.00814 -9.96556 -9.96105 -7.77138 -5.79368 -5.78872 -5.78241 -1.11854 -0.96311 -0.86271 -0.76320 -0.72728 -0.69864 -0.63451 -0.53655 -0.52489 -0.50379 -0.48139 -0.45232 -0.44240 -0.40342 -0.38331 -0.38326 -0.35875 -0.29784 -0.27903 -0.27510 -0.26998 -0.26669 -0.24837 -0.24332 -0.15243 -0.10651 -0.07679 -0.04763 -0.01377 0.00595 0.03004 0.03343 0.04048 0.06492 0.10274 0.11286 0.15360 0.18468 0.20051 0.25058 0.25481 0.26160 0.29134 0.30452 0.33062 0.34316 0.36275 0.36696 0.38009 0.40410 0.41933 0.43734 0.47462 0.50300 0.51328 0.51492 0.54141 0.55551 0.56884 0.58070 0.66345 0.66630 0.71854 0.73518 0.73535 0.75631 0.79469 0.82314 0.85366 0.88730 0.92452 0.97736 1.05831 1.16742 1.30795 1.34113 1.52626 1.72582 5.04422 5.07523 5.17811 7.39700 12.62465 22.27084 22.41276 22.54341 22.67248 31.32243 41.43823 41.54156 191.66951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I S O O N C C C C H H 0.236858 0.435315 -0.205963 -0.211594 0.086389 -0.089584 -0.201741 0.010057 -0.640943 0.303243 0.277962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 I S O O N C C C C 0.236858 0.435315 -0.205963 -0.211594 0.086389 -0.089584 0.101503 0.288019 -0.640943 0.00000 1.90564579e+00 9.12802353e-01 4.60157619e-04 1.89155883e+02 -2.67664212e+00 9.08524047e+01 -1.40559877e-02 -5.13746090e-03 2.96754584e+01 -8.0866 0.0008 0.0009 0.0020 0.8816 11.5748 72.7132 94.0680 119.2720 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 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 72.7078 94.0589 119.2706 215.2761 236.0871 240.9041 408.2324 439.5012 471.2831 542.4500 620.2228 673.7240 681.5172 729.3389 812.9657 896.4144 926.0541 1015.9604 1097.3603 1194.5480 1233.1856 1307.7648 1352.3301 1433.3487 1523.8965 3196.9566 3212.2738 12.8572 15.4946 16.1193 23.4188 9.4917 8.0975 11.4958 7.1964 10.2794 3.1917 12.2989 9.8613 6.8807 11.9565 1.2572 6.2925 1.4162 2.4462 2.6589 1.5397 4.9252 3.7016 12.9611 7.6619 6.1510 1.0918 1.1009 0.0400 0.0808 0.1351 0.6394 0.3117 0.2769 1.1288 0.8190 1.3452 0.5533 2.7875 2.6372 1.8829 3.7473 0.4895 2.9792 0.7156 1.4876 1.8865 1.2945 4.4130 3.7299 13.9656 9.2745 8.4160 6.5747 6.6933 1.0308 0.0002 1.8868 2.0368 0.4870 3.4713 6.5570 15.2862 1.2462 1.0789 1.5359 21.1405 1.6951 16.0452 56.2859 43.0706 2.0626 13.9919 30.1635 14.1068 396.8446 59.8661 116.7976 231.1012 26.8941 1.7354 3.0081 53 16 8 8 7 6 6 6 6 1 1 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 0.60 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 -0.37 0.00 0.00 -0.28 0.00 0.00 -0.25 0.00 0.00 -0.41 0.00 0.00 -0.05 0.00 0.00 0.43 0.00 0.00 0.27 0.00 0.00 -0.66 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.34 0.00 0.00 -0.35 0.09 0.11 0.00 -0.07 -0.29 0.00 0.11 0.33 0.00 -0.51 0.16 0.00 -0.15 0.07 0.00 -0.05 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