Gaussian 09 GINC-KIMIK2068 CBGUSER 000189178 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 433.9497399999999 1 1 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28356.inp" -scrdir="/scratch/" chk=000189178.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 7 7 9 9 10 10 11 11 12 13 12 13 4 5 6 9 17 8 14 10 11 13 15 12 16 14 14 2.0883 2.0883 1.6663 1.4235 1.4235 1.7786 0.9764 1.1116 1.4099 1.3947 1.3947 1.3996 1.1094 1.3996 1.1094 1.4125 1.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 4 4 4 5 5 6 3 3 3 10 9 9 13 9 9 12 1 1 11 2 2 10 7 7 12 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 17 10 11 11 13 15 15 12 16 16 11 14 14 10 14 14 12 13 13 107.9522 107.9415 95.3349 124.6383 108.5105 108.5118 118.6655 119.1791 119.1837 121.6372 119.8723 120.1386 119.9877 119.8723 120.1382 119.9882 117.9895 123.6324 118.3781 117.9891 123.6329 118.3781 119.0704 119.0699 121.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 8 8 7 7 14 14 1 1 -1 -2 180.0006 estimate D2E/DX2|estimate D2E/DX2 180.0457 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 6 9 4 4 5 5 6 6 3 3 11 11 3 3 10 10 9 9 15 15 9 9 16 16 1 1 11 11 2 2 10 10 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 10 11 10 11 10 11 13 15 13 15 12 16 12 16 2 14 2 14 1 14 1 14 7 13 7 13 7 12 7 12 68.6181 -68.5144 -179.9477 89.9789 -89.9594 -159.0611 21.0007 -20.97 159.0918 -179.4574 0.9651 0.4792 -179.0983 179.4572 -0.9666 -0.4795 179.0968 179.9055 -0.0858 -0.5164 179.4923 -179.9033 0.0862 0.5199 -179.4906 0.2783 -179.7073 -179.7105 0.3039 -0.2804 179.7052 179.7103 -0.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 4278 NPrTT= 21182 LenC2= 3975 LenP2D= 13489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 156 RedAO= T EigKep= 4.81D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.01604 0.01742 0.01925 0.01984 0.02001 0.02065 0.02074 0.02119 0.02128 0.02154 0.04415 0.09314 0.10480 0.11742 0.14023 0.14520 0.14585 0.15256 0.15942 0.16002 0.17331 0.19091 0.23004 0.23710 0.24800 0.24991 0.25004 0.25299 0.25613 0.27661 0.28663 0.32669 0.32932 0.40606 0.43013 0.44329 0.45219 0.45348 0.46347 0.46422 0.52247 0.64894 1.08829 1.64411 RFO step: Lambda=-2.96979675D-06. 1 2 3 0.00153092 0.00000189 0.00000000 0.00000166 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.99051 3.99040 3.46949 3.04669 3.04666 3.61062 1.89455 2.19063 2.59233 2.65270 2.65271 2.65919 2.06898 2.65926 2.06883 2.73482 2.73489 1.93409 1.93374 1.59498 2.15397 1.88076 1.88106 1.92464 2.04538 2.04569 2.19177 2.06320 2.09982 2.12004 2.06350 2.09970 2.11986 2.09792 2.13691 2.04835 2.09791 2.13662 2.04865 2.06594 2.06639 2.15084 3.13703 3.14254 1.23040 -1.22641 -3.13973 1.58499 -1.58337 -2.73653 0.37830 -0.37635 2.73848 3.12101 -0.00408 0.00868 -3.11641 -3.12111 0.00399 -0.00879 3.11631 3.13886 0.00009 -0.01944 3.12498 -3.13861 0.00012 0.01968 -3.12479 -0.00051 -3.13621 -3.13916 0.00832 0.00036 3.13606 3.13906 -0.00843 -0.00012 -0.00016 0.00020 -0.00030 -0.00030 -0.00012 0.00022 0.00089 0.00016 0.00024 0.00026 -0.00019 0.00007 -0.00015 0.00007 0.00021 0.00006 0.00013 0.00013 0.00010 -0.00029 0.00002 0.00002 0.00018 0.00013 0.00012 -0.00025 0.00013 -0.00015 0.00002 0.00018 -0.00016 -0.00002 0.00007 0.00002 -0.00009 0.00017 -0.00017 0.00000 0.00002 -0.00006 0.00003 0.00017 -0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00018 0.00017 -0.00017 -0.00018 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00002 -0.00004 -0.00090 -0.00096 -0.00027 -0.00041 -0.00041 0.00082 0.00022 0.00021 0.00013 0.00028 0.00029 -0.00012 0.00005 -0.00011 0.00005 0.00013 0.00006 0.00039 0.00040 0.00055 -0.00100 0.00004 0.00004 0.00118 0.00014 0.00012 -0.00025 0.00009 -0.00016 0.00008 0.00014 -0.00017 0.00003 0.00018 -0.00017 -0.00001 0.00027 -0.00033 0.00006 0.00005 -0.00002 -0.00002 0.00197 -0.00080 -0.00033 0.00034 0.00000 -0.00023 0.00022 0.00039 0.00084 -0.00085 -0.00041 0.00039 0.00017 -0.00011 -0.00033 -0.00034 -0.00017 0.00016 0.00033 0.00033 -0.00051 0.00055 -0.00029 -0.00034 0.00042 -0.00051 0.00025 0.00068 -0.00030 -0.00010 -0.00108 -0.00071 0.00026 0.00015 0.00112 0.00028 0.00031 0.00055 -0.00020 -0.00021 -0.00159 0.00021 0.00029 0.00023 0.00036 0.00037 -0.00026 0.00009 -0.00026 0.00009 0.00023 0.00021 0.00095 0.00097 0.00050 -0.00134 -0.00034 -0.00035 -0.00005 0.00046 0.00043 -0.00092 0.00067 -0.00078 0.00010 0.00070 -0.00076 0.00006 0.00032 0.00004 -0.00037 0.00036 -0.00003 -0.00034 -0.00015 -0.00010 0.00024 0.00092 0.00137 0.00014 0.00012 0.00013 0.00090 -0.00067 0.00203 0.00047 -0.00025 -0.00182 -0.00212 -0.00192 -0.00043 -0.00023 0.00201 0.00190 0.00032 0.00022 -0.00140 0.00194 -0.00162 0.00173 0.00140 -0.00174 0.00152 -0.00162 -0.00227 0.00025 0.00094 0.00347 0.00238 -0.00015 -0.00105 -0.00357 -0.00062 -0.00065 0.00028 -0.00062 -0.00062 -0.00077 0.00043 0.00050 0.00036 0.00064 0.00066 -0.00038 0.00014 -0.00036 0.00014 0.00036 0.00027 0.00134 0.00137 0.00105 -0.00234 -0.00030 -0.00031 0.00113 0.00060 0.00055 -0.00118 0.00077 -0.00094 0.00018 0.00084 -0.00093 0.00009 0.00050 -0.00013 -0.00038 0.00063 -0.00036 -0.00028 -0.00011 -0.00012 0.00022 0.00289 0.00058 -0.00019 0.00045 0.00014 0.00067 -0.00045 0.00243 0.00131 -0.00110 -0.00222 -0.00173 -0.00175 -0.00054 -0.00056 0.00167 0.00174 0.00048 0.00054 -0.00107 0.00143 -0.00106 0.00144 0.00106 -0.00132 0.00100 -0.00138 -0.00160 -0.00005 0.00084 0.00239 0.00166 0.00012 -0.00090 -0.00245 3.98989 3.98975 3.46976 3.04607 3.04604 3.60985 1.89498 2.19112 2.59269 2.65334 2.65337 2.65882 2.06912 2.65889 2.06897 2.73518 2.73516 1.93544 1.93511 1.59603 2.15163 1.88046 1.88075 1.92577 2.04598 2.04624 2.19059 2.06397 2.09887 2.12022 2.06434 2.09877 2.11995 2.09842 2.13678 2.04797 2.09854 2.13626 2.04837 2.06584 2.06627 2.15106 3.13992 3.14312 1.23021 -1.22596 -3.13960 1.58566 -1.58381 -2.73410 0.37961 -0.37746 2.73625 3.11928 -0.00583 0.00814 -3.11697 -3.11944 0.00573 -0.00831 3.11686 3.13778 0.00153 -0.02051 3.12642 -3.13755 -0.00120 0.02068 -3.12616 -0.00211 -3.13626 -3.13832 0.01071 0.00203 3.13618 3.13816 -0.01088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000885 0.000160 0.005273 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953221e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 7 7 9 9 10 10 11 11 12 13 12 13 4 5 6 9 17 8 14 10 11 13 15 12 16 14 14 2.1117 2.1116 1.836 1.6122 1.6122 1.9107 1.0026 1.1592 1.3718 1.4037 1.4038 1.4072 1.0949 1.4072 1.0948 1.4472 1.4472 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 4 4 4 5 5 6 3 3 3 10 9 9 13 9 9 12 1 1 11 2 2 10 7 7 12 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 17 10 11 11 13 15 15 12 16 16 11 14 14 10 14 14 12 13 13 110.8154 110.7952 91.3855 123.4134 107.7595 107.7769 110.2738 117.1916 117.2093 125.5792 118.2129 120.3106 121.4696 118.2298 120.3041 121.4591 120.2021 122.436 117.3617 120.2012 122.4195 117.3791 118.3698 118.3955 123.2339 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A26 8 7 14 1 -1 179.7383 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 5 6 9 4 4 5 5 6 6 3 3 11 11 3 3 10 10 9 9 15 15 9 9 16 16 1 1 11 11 2 2 10 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 17 17 17 10 11 10 11 10 11 13 15 13 15 12 16 12 16 2 14 2 14 1 14 1 14 7 13 7 13 7 12 7 70.4968 -70.2682 -179.8934 90.8131 -90.7202 -156.7915 21.6751 -21.5635 156.9031 178.8205 -0.2339 0.4972 -178.5572 -178.8266 0.2286 -0.5036 178.5516 179.8432 0.0054 -1.1139 179.0483 -179.8289 0.0066 1.1274 -179.0371 -0.0293 -179.6915 -179.8609 0.4769 0.0208 179.683 179.8547 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.180596 0.000000 5.722139 5.722047 0.000000 6.079308 6.079522 1.666278 0.000000 5.598857 6.850259 1.423453 2.502965 0.000000 6.850481 5.598570 1.423496 2.502829 2.521113 0.000000 3.293368 3.293358 5.954265 6.320259 6.549734 6.549712 0.000000 3.822722 3.822696 7.065852 7.396863 7.641413 7.641379 1.111610 0.000000 4.332987 4.332976 1.778631 2.547767 2.607168 2.607222 4.175688 5.287290 0.000000 4.910704 3.010539 2.743606 3.326283 3.853040 2.950672 3.701710 4.765502 1.394659 0.000000 3.010557 4.910695 2.743665 3.326130 2.950827 3.853209 3.701718 4.765516 1.394654 2.435294 0.000000 2.088326 4.429616 4.050838 4.510006 4.338491 5.004735 2.432744 3.437194 2.418346 2.823447 1.399610 0.000000 4.429622 2.088316 4.050797 4.510122 5.004620 4.338363 2.432735 3.437177 2.418349 1.399608 2.823450 2.469089 0.000000 3.102208 3.102203 4.544380 4.976568 5.177402 5.177395 1.409920 2.521529 2.765780 2.415204 2.415208 1.412482 1.412480 0.000000 6.019460 3.064204 2.880699 3.422323 4.182726 2.558403 4.605888 5.610709 2.174718 1.109357 3.436274 3.932652 2.177537 3.427613 0.000000 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0.00000 0.34248 0.07123 -0.03066 -0.01393 -0.09132 0.07132 -0.17076 0.00026 0.41086 0.00040 -0.00011 1.48337 0.00110 -0.01055 0.28186 0.00013 -0.00007 0.13610 0.00010 -0.04241 -0.11069 -0.04679 0.00000 -0.03958 -0.00007 0.13984 -0.00002 0.06041 0.00004 -0.01745 0.00004 0.00008 0.20514 -0.00046 -0.07235 0.13867 0.12605 -0.22199 0.10407 -0.00001 0.25070 -0.07897 -0.00021 0.07202 -0.00003 0.02894 0.00000 0.00173 -0.11071 -0.06774 0.31865 -0.00019 -0.19609 0.00026 -0.23723 0.00004 -0.00059 0.02220 0.68588 0.00038 0.49196 1.10812 1.37010 -0.54257 0.00083 -0.20685 0.00199 -0.35535 0.00074 0.24336 -0.13690 0.00006 -0.05195 -0.00005 0.23974 0.26828 -0.08974 0.00011 -0.09070 -0.11345 -0.01221 0.00009 -0.10869 -0.05619 -0.00002 -0.02485 -0.01564 -0.00001 -0.01961 0.00003 0.01801 0.00305 -0.00062 -0.05690 0.00018 0.00366 -0.02108 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.04386 0.98979 1.00339 0.74652 1.05577 0.65548 0.32149 0.78046 0.00866 0.00538 0.00454 1.04387 0.98978 1.01831 0.73177 1.05562 0.67609 0.30101 0.78027 0.00883 0.00521 0.00456 0.74093 1.22755 0.97485 1.00638 1.17790 0.28788 1.80029 1.80207 1.79727 0.20822 0.20677 0.20876 0.75573 0.77574 0.71628 0.49174 0.20257 0.42812 1.13232 0.85950 0.93751 0.93362 1.12474 1.33935 1.00105 0.41999 0.54952 0.32029 1.13255 0.85896 0.96613 1.01143 1.21446 1.01260 1.18618 0.42588 0.27880 0.39051 1.13255 0.85896 0.96612 1.01144 1.20812 1.00958 1.19553 0.42072 0.27677 0.39779 1.15956 0.83038 0.90203 0.52240 1.05085 0.95961 0.98996 -0.05207 0.32312 0.28190 1.16073 0.82910 0.99034 0.90239 1.03238 0.72119 0.84901 0.09782 0.09651 0.14245 1.17435 0.81376 0.76089 0.55221 0.88908 0.95294 0.78471 -0.02436 0.01232 0.22031 1.17437 0.81396 0.75713 0.55179 0.90737 0.96552 0.74424 -0.07647 0.08866 0.15315 1.17437 0.81396 0.75714 0.55172 0.90412 0.96826 0.74475 -0.08976 0.10175 0.15325 1.17446 0.81392 0.74048 0.76209 0.92495 0.84553 0.78365 0.25324 -0.00173 0.28900 1.17446 0.81392 0.74049 0.76203 0.92597 0.84455 0.78361 0.25682 -0.00502 0.28881 1.17427 0.81399 0.76553 0.26834 0.71175 0.96284 0.94358 0.03384 -0.62749 0.16326 0.49208 0.18747 0.49208 0.18747 0.46060 0.10135 8.2221 0.0479 1.6304 8.3824 -77.6871 -86.7141 -112.3456 -0.2097 -10.7501 -0.4823 14.5618 5.5349 -20.0967 -0.2097 -10.7501 -0.4823 -51.4691 -12.3908 3.2347 49.2018 1.9047 51.9789 -42.3781 -3.2415 2.4663 -4.1810 -3316.2939 -2152.0647 -248.9119 1.4001 -207.2109 20.2483 19.9033 -1.2418 37.6880 -956.4020 -600.3112 -500.8399 16.7639 -4.3508 0.7738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.233492 0.000000 5.882808 5.882477 0.000000 6.216405 6.217759 1.835974 0.000000 5.761401 7.133082 1.612240 2.841454 0.000000 7.134180 5.760799 1.612225 2.841098 2.839248 0.000000 3.282438 3.282573 6.019037 6.355978 6.683077 6.683472 0.000000 3.804192 3.813256 7.178251 7.474253 7.814481 7.816845 1.159229 0.000000 4.381047 4.380828 1.910658 2.681614 2.851164 2.851465 4.108580 5.267797 0.000000 4.999496 3.070612 2.841192 3.425611 4.087271 3.101385 3.684838 4.793024 1.403749 0.000000 3.070707 4.999058 2.841456 3.424749 3.101789 4.088030 3.684481 4.789856 1.403754 2.496805 0.000000 2.111689 4.509065 4.159157 4.601400 4.486508 5.230883 2.421340 3.459469 2.412373 2.887808 1.407219 0.000000 4.509297 2.111630 4.158817 4.601967 5.230008 4.486209 2.421697 3.463812 2.412126 1.407184 2.887428 2.546502 0.000000 3.135584 3.135325 4.647251 5.056070 5.358051 5.358367 1.371802 2.531024 2.736780 2.438809 2.438579 1.447203 1.447242 0.000000 6.092709 3.168976 2.928243 3.495534 4.386378 2.628537 4.599936 5.650459 2.172679 1.094857 3.470477 3.981209 2.188030 3.451918 0.000000 3.168865 6.092190 2.928547 3.493993 2.629504 4.387296 4.599430 5.645789 2.172549 3.470354 1.094777 2.187885 3.980746 3.451599 4.343615 0.000000 7.102070 7.101910 2.377292 1.002552 3.131502 3.129399 7.358262 8.474690 3.618914 4.343314 4.343573 5.567422 5.567146 6.057469 4.270264 4.270657 0.000000 0.2448119 0.1882945 0.1095827 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4278 NPrTT= 21182 LenC2= 3956 LenP2D= 13294. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 156 RedAO= T EigKep= 5.79D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -984.634213818838 -984.444055814025 0.190158004812 -984.379344940440 0.064710873585 -982.654766013734 1.724578926706 -985.104232205800 -2.449466192066 -985.078172886794 0.026059319006 -985.139985957693 -0.061813070900 -985.150120437060 -0.010134479367 -985.151862123852 -0.001741686792 -985.152076887399 -0.000214763547 -985.152097857333 -0.000020969934 -985.152099450418 -0.000001593085 -985.152099697059 -0.000000246641 -985.152099824498 -0.000000127439 -985.152099915941 -0.000000091443 -985.152099931335 -0.000000015394 -985.152099934468 -0.000000003133 -985.152099934624 -0.000000000156 -985.152099934635 -0.000000000010 -985.152099934636 -0.000000000001 -985.152099935 20 9.675587882003e+02 -4.135319468702e+03 1.260972291356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016713. IVT= 93464 IEndB= 93464 NGot= 402653184 MDV= 327571340 LenX= 327571340 LenY= 327546563 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.23483967e+00 1.88413833e-02 6.41431488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 53 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 0.007083125 0.007766718 -0.000077520 0.006744226 -0.008002118 0.000411904 0.084584856 0.000984681 0.093732262 0.017092976 0.001486697 0.060065800 -0.063620425 0.187130880 -0.086100384 -0.071558994 -0.189067372 -0.074766688 -0.129800577 0.002662830 -0.002259656 0.113532915 -0.002329520 0.001966087 0.041696019 -0.000816254 0.003315909 -0.008099719 -0.017334318 0.000803509 -0.007306563 0.017667657 -0.000232066 -0.003872292 0.017222096 -0.001492529 -0.004686852 -0.017068194 -0.000504157 0.026335150 -0.000528601 0.000926577 0.003988089 0.008376865 -0.000188897 0.003699825 -0.008588191 0.000305028 -0.015811758 0.000436145 0.004094820 0.189067372 0.053688351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.239134121742 -985.240141985199 -0.001007863458 -985.240155850845 -0.000013865646 -985.240157619674 -0.000001768829 -985.240162246935 -0.000004627261 -985.240174838692 -0.000012591757 -985.240177652145 -0.000002813453 -985.240177666041 -0.000000013895 -985.240177670094 -0.000000004054 -985.240177670223 -0.000000000128 -985.240177670217 0.000000000005 -985.240177670239 -0.000000000022 -985.240177670240 0.000000000000 -985.240177670 13 9.657324954233e+02 -4.063683575765e+03 1.226859290826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016713. IVT= 93464 IEndB= 93464 NGot= 402653184 MDV= 327571340 LenX= 327571340 LenY= 327546563 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.04450 0.98881 0.98916 0.75691 1.05183 0.63984 0.34435 0.77851 0.00817 0.00476 0.00379 1.04450 0.98880 1.00511 0.74090 1.05185 0.66131 0.32283 0.77845 0.00833 0.00460 0.00380 0.74108 1.22731 0.97824 1.00471 1.16703 0.52560 1.79747 1.79705 1.79512 0.20942 0.20731 0.20989 0.70193 0.71928 0.66618 0.50740 0.25037 0.45912 1.13264 0.85920 0.96543 0.95568 1.08889 1.33672 0.91593 0.39329 0.56553 0.34029 1.13293 0.85877 0.99224 1.01203 1.20835 0.89806 1.13549 0.46861 0.31096 0.42331 1.13293 0.85877 0.99223 1.01201 1.19971 0.88849 1.15373 0.46396 0.30623 0.43277 1.15956 0.83045 0.89950 0.54759 1.04065 0.95542 0.99060 -0.07691 0.34259 0.29840 1.16084 0.82906 0.99945 0.91417 0.98622 0.70076 0.86804 0.09691 0.10920 0.16652 1.17455 0.81378 0.76192 0.59615 0.82057 0.94510 0.76662 0.00320 -0.02482 0.22173 1.17438 0.81399 0.76016 0.54713 0.90744 0.96137 0.74705 -0.04814 0.07830 0.16021 1.17438 0.81399 0.76019 0.54701 0.90332 0.96496 0.74756 -0.06179 0.09166 0.16031 1.17455 0.81392 0.74354 0.76618 0.91314 0.83013 0.77224 0.25193 0.00739 0.28521 1.17455 0.81392 0.74350 0.76648 0.91417 0.82926 0.77212 0.25552 0.00381 0.28508 1.17428 0.81407 0.76322 0.30339 0.73627 0.94409 0.92909 0.02596 -0.61463 0.16707 0.49640 0.17191 0.49643 0.17188 0.46232 0.11952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I S O O O N N C C C C C C H H H 0.389374 0.389527 1.035490 -0.553602 -0.440740 -0.440821 0.012130 0.168816 -0.078793 -0.101896 -0.101591 -0.558221 -0.558415 0.757211 0.331686 0.331687 0.418159 1.00000 3.17762426e+00 1.89918718e-02 6.48065498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0767 0.0483 1.6472 8.2431 -78.3383 -85.5230 -113.4572 -0.1851 -11.1076 -0.5353 14.1012 6.9165 -21.0177 -0.1851 -11.1076 -0.5353 -58.4444 -12.5555 5.1521 54.0595 2.3265 54.3888 -43.2676 -3.2193 2.8672 -4.3955 -3525.7696 -2212.9867 -279.9386 3.3768 -227.9165 20.0466 20.2201 -11.2457 38.3382 -974.1660 -643.7352 -518.3707 16.3915 -6.7899 1.0749 0 -985.2401777 5.211E-9 2.708E-4 10.4838862,5.1422584,-15.6261446,-0.1375918,-8.2582004,-0.3979992 C01 [X(C6H3I2N2O3S1)] 3.8441833 -0.0649308 0.6159799 @ -0.000050851 -0.000110368 0.000024683 -0.000000241 0.000180634 0.000011822 0.000167001 -0.000004042 0.000063875 0.000101946 0.000004906 0.000037574 0.000007883 -0.000379238 -0.000095098 0.000023864 0.000380306 -0.000120680 -0.000725327 0.000126398 -0.000011137 0.000884051 -0.000095751 0.000007965 -0.000807540 0.000006111 -0.000055636 0.000630601 0.000004057 0.000027666 0.000608957 -0.000059865 0.000030190 -0.000155136 0.000450572 -0.000145602 -0.000249618 -0.000317581 -0.000130567 -0.000048402 -0.000203782 0.000141047 -0.000107124 -0.000011142 0.000027677 -0.000095902 0.000024470 0.000030017 -0.000184162 0.000004316 0.000156203 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189178 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H3I2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.9497399999999 1 1 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22088.inp" -scrdir="/scratch/" chk=000189178-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 000189178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000879 0.000270 0.009089 0.002713 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.776449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.8516319294 156 350 156 53 53 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.233492 0.000000 5.882808 5.882477 0.000000 6.216405 6.217760 1.835974 0.000000 5.761401 7.133082 1.612240 2.841454 0.000000 7.134179 5.760800 1.612225 2.841098 2.839247 0.000000 3.282437 3.282573 6.019038 6.355979 6.683077 6.683472 0.000000 3.804191 3.813255 7.178251 7.474253 7.814480 7.816844 1.159229 0.000000 4.381047 4.380828 1.910658 2.681615 2.851164 2.851464 4.108580 5.267796 0.000000 4.999495 3.070613 2.841192 3.425611 4.087271 3.101384 3.684838 4.793024 1.403748 0.000000 3.070707 4.999057 2.841456 3.424750 3.101789 4.088029 3.684481 4.789856 1.403754 2.496805 0.000000 2.111688 4.509065 4.159157 4.601400 4.486508 5.230883 2.421340 3.459469 2.412373 2.887808 1.407219 0.000000 4.509297 2.111630 4.158817 4.601967 5.230008 4.486209 2.421697 3.463812 2.412126 1.407185 2.887428 2.546503 0.000000 3.135583 3.135325 4.647251 5.056070 5.358050 5.358366 1.371802 2.531024 2.736780 2.438809 2.438579 1.447204 1.447243 0.000000 6.092709 3.168976 2.928244 3.495534 4.386378 2.628538 4.599937 5.650459 2.172679 1.094857 3.470477 3.981210 2.188030 3.451918 0.000000 3.168865 6.092190 2.928546 3.493993 2.629503 4.387296 4.599430 5.645789 2.172549 3.470354 1.094777 2.187885 3.980746 3.451599 4.343615 0.000000 7.102069 7.101910 2.377291 1.002552 3.131502 3.129399 7.358262 8.474690 3.618914 4.343313 4.343573 5.567421 5.567146 6.057469 4.270264 4.270656 0.000000 C6H3I2N2O3S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,12.1,13.1/rA:17IISOO1O1N2N1C3C3C3C3C3C3HHH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.2448119 0.1882946 0.1095827 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= 4278 NPrTT= 21182 LenC2= 3956 LenP2D= 13294. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 156 RedAO= T EigKep= 5.79D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -984.662639024930 -984.437830631829 0.224808393101 -981.644435808462 2.793394823367 -984.752273186515 -3.107837378053 -981.869434600053 2.882838586462 -985.188642034327 -3.319207434274 -985.143550888642 0.045091145686 -985.184439386394 -0.040888497753 -985.233638129478 -0.049198743084 -985.239882452945 -0.006244323466 -985.240126621978 -0.000244169034 -985.240168835429 -0.000042213451 -985.240168954725 -0.000000119296 -985.240173804404 -0.000004849679 -985.240174921334 -0.000001116930 -985.240177918565 -0.000002997230 -985.240178100343 -0.000000181778 -985.240178123577 -0.000000023234 -985.240178124839 -0.000000001263 -985.240178125253 -0.000000000414 -985.240178125284 -0.000000000031 -985.240178125321 -0.000000000036 -985.240178125 22 9.657325094443e+02 -4.063683611079e+03 1.226859291580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016961. IVT= 93712 IEndB= 93712 NGot= 939524096 MDV= 864442004 LenX= 864442004 LenY= 864417227 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523766 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=76928745. 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= 12246 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 1.40D+03 2.86D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 7.47D+02 7.00D+00. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 1.03D+01 5.78D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 1.84D-02 1.69D-02. 51 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 1.54D-05 8.99D-04. 17 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 4.75D-09 8.76D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 1.18D-12 1.81D-07. 1 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 1.52D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.30D-15 Solved reduced A of dimension 279 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.323 -0.071 232.275 0.001 -3.023 68.477 630.239 -0.445 539.680 0.004 -32.297 155.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT799.100S 2017-10-24T17:41:48.000+02:00 -88.46497 -18.94171 -18.92832 -18.92831 -14.38206 -14.35954 -10.20784 -10.17610 -10.17606 -10.14977 -10.12373 -10.12369 -8.05527 -6.07482 -6.07398 -6.07249 -1.28549 -1.14741 -1.05841 -1.04928 -1.04611 -0.97603 -0.92361 -0.87508 -0.82705 -0.82586 -0.78020 -0.75800 -0.71029 -0.67937 -0.67493 -0.64266 -0.62365 -0.62040 -0.61728 -0.57695 -0.57189 -0.55442 -0.55358 -0.55200 -0.51061 -0.50162 -0.47598 -0.46533 -0.42446 -0.41892 -0.41425 -0.41345 -0.41216 -0.40501 -0.40067 -0.39458 -0.38587 -0.33714 -0.33586 -0.27130 -0.25624 -0.25237 -0.23628 -0.22887 -0.19194 -0.16122 -0.11568 -0.11209 -0.10618 -0.08440 -0.08085 -0.07850 -0.06623 -0.06544 -0.05965 -0.05434 -0.03031 -0.01041 0.01337 0.02828 0.03405 0.08355 0.10276 0.10899 0.13621 0.14177 0.15205 0.17033 0.17176 0.18059 0.19552 0.20790 0.21139 0.21339 0.22519 0.24218 0.26469 0.26747 0.27140 0.27413 0.29266 0.33248 0.34540 0.35302 0.35790 0.37579 0.40604 0.42482 0.42644 0.44775 0.46689 0.47536 0.49038 0.53132 0.53823 0.58935 0.59046 0.60613 0.62772 0.62795 0.62923 0.65231 0.65369 0.66268 0.67254 0.71705 0.74191 0.80082 0.81823 0.83700 0.83910 0.90715 0.91744 0.98451 1.05184 1.10405 1.11582 1.14973 1.18144 1.23550 1.26660 1.44636 4.85742 4.89934 4.93624 7.14076 12.63972 13.36117 22.05320 22.31377 22.35310 22.41294 22.49578 22.56844 31.02515 31.28237 41.21697 41.27046 41.29965 191.38119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I S O O O N N C C C C C C H H H 0.389376 0.389512 1.035476 -0.553606 -0.440734 -0.440834 0.012124 0.168818 -0.078717 -0.101958 -0.101579 -0.558207 -0.558440 0.757225 0.331685 0.331701 0.418159 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I S O O O N N C C C C C C 0.389376 0.389512 1.035476 -0.135447 -0.440734 -0.440834 0.012124 0.168818 -0.078717 0.229726 0.230121 -0.558207 -0.558440 0.757225 1.00000 1.82799319e-03 -1.71449796e+00 6.83771955e-01 2.44322751e+02 -7.14042969e-02 2.32274989e+02 8.09795718e-04 -3.02300488e+00 6.84766278e+01 -2.6985 -2.6373 0.0013 0.0017 0.0019 3.1920 25.1215 46.5142 70.0526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0864 46.5089 70.0459 74.0401 91.6629 121.1976 154.7927 160.4503 171.7127 177.4101 231.9779 233.0369 256.4231 259.3257 290.0244 326.3050 392.7770 402.4181 484.8935 505.0132 543.6860 570.4778 574.2432 599.6801 686.5584 745.7388 773.1460 836.8940 901.8413 917.6228 976.6256 1025.7707 1048.8209 1076.1559 1171.1965 1193.5906 1337.6867 1347.0013 1357.2853 1525.0862 1530.1511 2089.8531 3159.5731 3161.7841 3474.6646 11.1525 16.2479 8.6764 17.9372 34.1083 15.0410 4.5488 11.5590 20.0536 7.3652 1.4981 12.3209 9.1660 7.9717 4.2003 11.1753 8.2885 12.8935 12.9019 5.1806 11.2126 8.0735 9.2214 6.0367 9.9918 4.9128 7.0428 14.6307 1.5247 1.3565 18.9996 6.8317 1.1783 2.6940 4.1015 1.5928 2.4196 4.7152 4.4668 9.7141 6.0732 13.9772 1.0932 1.0948 1.0665 0.0041 0.0207 0.0251 0.0579 0.1688 0.1302 0.0642 0.1753 0.3484 0.1366 0.0475 0.3942 0.3551 0.3159 0.2082 0.7011 0.7534 1.2302 1.7873 0.7785 1.9528 1.5481 1.7916 1.2791 2.7749 1.6097 2.4804 6.0375 0.7306 0.6729 10.6770 4.2352 0.7637 1.8382 3.3148 1.3369 2.5509 5.0407 4.8483 13.3120 8.3779 35.9667 6.4301 6.4482 7.5866 0.9293 0.7145 0.9286 0.7192 0.0661 0.0014 1.5633 0.3642 0.3205 11.4406 46.3219 14.1069 2.0806 7.2307 85.8627 10.2401 2.4806 86.9099 21.1826 0.0007 66.3350 1.5911 43.1968 57.6391 43.4133 20.0918 12.4560 62.1163 18.6392 1.0883 55.3956 10.1704 72.8842 8.2760 48.3113 57.8228 9.4152 2.8216 294.1863 206.8656 206.0814 176.8208 20.7800 39.6421 132.5207 53 53 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 0.00 -0.01 -0.05 0.00 0.01 0.05 0.03 0.00 0.00 -0.50 0.00 0.00 0.20 -0.02 0.39 0.20 0.02 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.60 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.06 -0.06 0.00 -0.03 -0.07 0.00 -0.03 -0.08 0.00 -0.01 -0.48 0.00 -0.02 -0.82 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.18 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.07 -0.10 -0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 0.01 0.00 0.42 -0.03 0.00 -0.13 -0.10 0.00 -0.14 -0.10 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.01 0.28 0.00 0.01 0.27 0.00 0.01 0.27 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.15 0.00 0.01 0.26 0.00 0.00 0.26 0.00 0.48 -0.26 -0.05 0.15 0.00 -0.05 -0.15 0.00 0.20 0.00 0.00 0.27 0.00 0.00 0.34 -0.37 0.02 0.34 0.37 -0.02 -0.07 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.02 -0.13 0.00 -0.01 -0.11 0.01 0.00 -0.11 -0.01 0.01 -0.10 0.00 0.00 -0.14 -0.01 0.04 -0.14 0.01 -0.04 0.46 0.01 0.00 0.25 0.17 -0.01 -0.25 0.17 -0.01 0.00 -0.27 0.00 0.00 -0.22 0.00 0.01 -0.32 -0.03 0.00 -0.32 -0.03 0.00 -0.22 0.02 0.00 -0.22 -0.01 0.00 -0.21 0.06 0.01 -0.20 0.06 -0.01 -0.20 0.06 0.01 -0.20 0.05 -0.01 -0.20 0.05 0.00 -0.22 0.04 0.02 -0.19 0.06 -0.02 -0.19 0.05 0.00 -0.22 -0.01 -0.05 -0.05 0.00 -0.05 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.12 0.00 0.00 0.98 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 0.07 0.00 0.00 0.01 0.09 0.04 0.01 -0.09 -0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.32 -0.01 0.00 0.18 -0.01 0.00 -0.18 -0.01 0.00 0.00 0.02 0.01 -0.56 0.02 -0.01 0.56 0.27 0.00 0.00 0.09 -0.05 0.02 -0.09 -0.05 0.02 0.00 0.10 0.10 0.00 0.50 0.05 0.01 0.07 0.09 -0.01 0.07 0.09 0.00 -0.03 -0.09 0.00 -0.02 0.18 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 -0.02 -0.14 0.02 -0.03 -0.23 -0.02 -0.03 -0.23 0.00 -0.03 -0.26 -0.01 -0.02 -0.09 0.01 -0.02 -0.09 -0.01 0.59 -0.24 0.14 -0.08 -0.02 -0.14 -0.08 -0.02 0.00 0.20 -0.13 0.00 -0.18 -0.11 -0.05 0.44 -0.05 0.05 0.44 -0.05 0.00 0.02 0.12 0.00 0.02 -0.22 0.00 0.04 -0.01 -0.01 0.03 0.12 0.01 0.03 0.13 0.04 0.01 0.27 -0.04 0.01 0.27 0.00 0.03 0.33 -0.02 0.02 0.06 0.02 0.02 0.07 0.01 -0.25 0.14 -0.03 0.04 0.01 -0.03 -0.04 -0.01 0.10 0.00 0.00 0.16 0.00 0.00 0.04 0.35 0.14 0.04 -0.35 -0.14 -0.06 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.03 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