Gaussian 09 GINC-KIMIK2024 CBGUSER 000234781 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 256.98486999999994 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17I2O1ONC3C3C3C3C3C3CHHHHHH/rB:;s1;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16531.inp" -scrdir="/scratch/" chk=000234781.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 000234781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 11 3 6 4 4 7 6 8 11 7 9 10 12 10 13 14 15 16 17 2.1008 2.1449 1.2094 1.2465 1.4847 1.3951 1.4115 1.4889 1.404 1.3955 1.3966 1.0914 1.3993 1.0926 1.0911 1.1032 1.1032 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 3 1 2 2 3 6 6 8 1 1 5 4 4 6 5 5 10 7 7 10 8 8 9 5 5 5 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 4 3 7 7 8 11 11 5 7 7 6 9 9 10 12 12 10 13 13 9 14 14 15 16 17 16 17 17 72.6161 126.7043 129.0953 120.877 110.0277 117.9052 121.6822 120.4126 124.3637 115.3179 120.3184 115.334 122.8552 121.8108 121.409 119.1702 119.4209 117.9879 120.3609 121.6512 120.5687 119.8452 119.5861 111.3258 111.3274 113.1894 106.4393 107.0979 107.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 6 3 3 1 1 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 4 4 6 6 5 5 12 12 7 7 13 13 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 6 6 4 4 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 4 5 7 2 7 6 9 6 9 1 7 1 7 10 12 10 12 15 16 17 15 16 17 4 9 4 9 10 13 10 13 9 14 9 14 8 14 8 14 0.0088 179.9945 -0.0118 179.9931 -0.0035 179.9954 -0.0119 -0.0077 179.985 179.9806 -0.0128 -0.0224 179.9843 0.0026 -179.9995 -179.9944 0.0035 -59.2909 59.3007 -179.9946 120.7061 -120.7023 0.0024 0.0147 -179.9781 -179.9914 0.0158 179.9998 -0.0003 -0.0079 179.992 0.005 -179.9909 -179.9929 0.0112 -0.0024 179.9935 179.9977 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 102 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= 3003 NPrTT= 15285 LenC2= 2895 LenP2D= 10564. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.10D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00913 0.01166 0.01359 0.01579 0.01611 0.01807 0.02015 0.02034 0.02069 0.02114 0.02127 0.02128 0.03459 0.07259 0.07304 0.13745 0.15451 0.15885 0.16000 0.16001 0.16004 0.16021 0.20261 0.21591 0.22721 0.24099 0.24975 0.25303 0.26355 0.33330 0.33331 0.33600 0.33999 0.34347 0.34642 0.34688 0.37458 0.41208 0.43864 0.44915 0.45381 0.47034 0.53506 0.65827 0.96331 RFO step: Lambda=-9.76364360D-07. 1 2 3 0.00072671 0.00000130 0.00000000 0.00000158 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5.69468 4.06982 2.44517 2.42861 2.83095 2.70398 2.68074 2.86479 2.69502 2.67917 2.66438 2.07012 2.64809 2.06387 2.06766 2.08854 2.08854 2.08358 1.17131 1.81271 2.15007 2.04640 2.08672 2.07058 2.14567 2.06694 2.02690 2.17748 2.07881 2.17656 1.99664 2.10998 2.12694 2.06576 2.09048 2.09322 2.05856 2.13140 2.08683 2.10076 2.09559 1.94768 1.94768 1.92793 1.86078 1.88849 1.88848 0.00069 3.14130 -0.00033 -3.14080 -0.00091 3.14083 -0.00075 0.00084 -3.14073 -3.14159 0.00003 -0.00001 -3.14157 0.00000 3.14158 -3.14159 0.00000 -1.03993 1.03997 -3.14157 2.10166 -2.10163 0.00001 -0.00001 3.14157 3.14154 -0.00006 -3.14154 0.00000 0.00006 -3.14158 0.00000 -3.14159 -3.14159 0.00001 -0.00003 3.14156 -3.14157 0.00002 0.00001 0.00005 0.00007 0.00024 0.00013 0.00012 0.00011 0.00004 -0.00019 -0.00020 -0.00008 0.00002 0.00009 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00004 0.00022 -0.00012 -0.00010 -0.00001 0.00013 -0.00012 0.00004 0.00015 -0.00018 -0.00004 -0.00023 0.00027 0.00006 -0.00005 -0.00002 -0.00005 0.00001 0.00004 -0.00009 0.00003 0.00006 -0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00006 0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00004 0.00013 -0.00016 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00010 0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00012 0.00001 0.00010 0.00119 0.00018 0.00031 0.00010 -0.00053 -0.00048 -0.00023 0.00006 0.00032 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00022 0.00070 0.00045 0.00020 -0.00064 -0.00007 0.00044 -0.00037 0.00002 0.00059 -0.00061 -0.00042 -0.00053 0.00095 0.00036 -0.00028 -0.00008 -0.00028 0.00020 0.00008 -0.00036 0.00004 0.00032 -0.00010 -0.00010 -0.00037 0.00012 0.00024 0.00024 -0.00214 0.00092 0.00099 -0.00316 0.00286 0.00299 0.00295 -0.00268 -0.00272 -0.00005 -0.00011 -0.00002 -0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00011 0.00015 0.00018 0.00022 -0.00018 -0.00002 -0.00022 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00011 0.00011 -0.00006 -0.00006 -0.00080 0.00007 0.00006 0.00023 0.00103 0.00019 0.00031 0.00012 -0.00053 -0.00045 -0.00023 0.00007 0.00031 0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00024 0.00067 0.00035 0.00026 -0.00062 -0.00005 0.00045 -0.00040 0.00000 0.00063 -0.00063 -0.00045 -0.00051 0.00095 0.00037 -0.00029 -0.00008 -0.00026 0.00015 0.00011 -0.00038 0.00004 0.00034 -0.00011 -0.00011 -0.00039 0.00013 0.00026 0.00026 -0.00216 0.00092 0.00099 -0.00318 0.00287 0.00300 0.00296 -0.00270 -0.00273 -0.00005 -0.00011 -0.00002 -0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00011 0.00015 0.00018 0.00022 -0.00018 -0.00002 -0.00022 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00011 0.00011 -0.00006 -0.00006 5.69388 4.06989 2.44523 2.42884 2.83198 2.70417 2.68105 2.86491 2.69449 2.67872 2.66415 2.07018 2.64840 2.06390 2.06763 2.08851 2.08851 2.08353 1.17107 1.81338 2.15041 2.04666 2.08610 2.07053 2.14612 2.06654 2.02690 2.17811 2.07818 2.17611 1.99614 2.11094 2.12732 2.06547 2.09040 2.09296 2.05871 2.13151 2.08645 2.10080 2.09593 1.94757 1.94757 1.92754 1.86091 1.88875 1.88874 -0.00146 -3.14097 0.00066 3.13921 0.00196 -3.13936 0.00221 -0.00185 3.13972 3.14155 -0.00008 -0.00003 3.14153 0.00000 -3.14158 3.14157 0.00000 -1.03995 1.03996 -3.14159 2.10166 -2.10161 0.00002 0.00010 -3.14147 -3.14146 0.00016 3.14146 -0.00002 -0.00016 3.14155 0.00000 3.14159 3.14158 -0.00002 0.00008 -3.14151 3.14155 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000079 0.003460 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210651e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 11 3 6 4 4 7 6 8 11 7 9 10 12 10 13 14 15 16 17 3.0135 2.1537 1.2939 1.2852 1.4981 1.4309 1.4186 1.516 1.4261 1.4178 1.4099 1.0955 1.4013 1.0922 1.0942 1.1052 1.1052 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 3 1 2 2 3 6 6 8 1 1 5 4 4 6 5 5 10 7 7 10 8 8 9 5 5 5 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 4 3 7 7 8 11 11 5 7 7 6 9 9 10 12 12 10 13 13 9 14 14 15 16 17 16 17 17 67.1111 103.8609 123.1898 117.2499 119.5603 118.6352 122.9376 118.4271 116.1327 124.7601 119.1071 124.7076 114.3992 120.8932 121.8649 118.3595 119.7756 119.9329 117.9467 122.1204 119.5666 120.3649 120.0685 111.5939 111.594 110.4622 106.6148 108.2023 108.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 3 3 1 1 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 4 4 6 6 5 5 12 12 7 7 13 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 6 6 4 4 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 4 5 7 2 7 6 9 6 9 1 7 1 7 10 12 10 12 15 16 17 15 16 17 4 9 4 9 10 13 10 13 9 14 9 14 8 14 8 0.0397 -180.0168 -0.019 180.0455 -0.0523 -180.0438 -0.0428 0.0483 180.0492 180.0 0.002 -0.0004 180.0016 -0.0002 -180.0004 180.0002 0.0 -59.5836 59.5858 -179.9989 120.416 -120.4146 0.0007 -0.0006 -180.0015 -180.0028 -0.0037 180.0027 0.0 0.0036 180.0009 0.0001 180.0001 180.0003 0.0003 -0.0018 -180.0018 180.0011 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.04636 0.97481 1.08028 0.68204 1.00816 0.86429 0.26813 0.78533 0.06094 0.01483 0.02367 1.13261 0.85890 0.98558 0.90216 1.12150 1.17975 1.04560 0.26736 0.31422 0.34154 1.13274 0.85862 0.98533 0.92694 1.33260 0.92811 1.09494 0.44144 0.12810 0.41870 1.15947 0.83055 0.89475 0.57243 1.02436 0.96776 0.99371 0.14138 0.06184 0.28506 1.17438 0.81396 0.76312 0.35984 0.91575 0.92484 0.75540 -0.24965 -0.17439 0.17095 1.17446 0.81377 0.73362 0.79427 0.93550 0.84002 0.78551 0.21014 0.05518 0.29746 1.17433 0.81392 0.76566 0.33433 0.79524 0.94692 0.85782 -0.07008 -0.36217 0.20893 1.17441 0.81400 0.75830 0.54610 0.94994 0.91447 0.74870 0.21245 0.09415 0.23310 1.17435 0.81408 0.75489 0.54327 0.95027 0.92082 0.75929 0.14550 0.09808 0.21733 1.17438 0.81413 0.75764 0.51034 0.91520 0.95172 0.75507 -0.06943 0.12802 0.23727 1.17415 0.81429 0.72288 0.73463 0.89801 0.91776 0.93776 0.19810 0.19403 0.24001 0.51621 0.23115 0.50835 0.20821 0.51543 0.24093 0.50503 0.23500 0.50503 0.23499 0.51392 0.26039 -4.1473 2.5422 -0.0002 4.8645 -80.6078 -75.0616 -79.1052 -0.4770 0.0023 0.0004 -2.3496 3.1966 -0.8470 -0.4770 0.0023 0.0004 -50.9929 132.8339 -0.0660 -4.3616 42.9487 -0.0092 7.2504 35.1064 -0.0231 0.0011 -1380.9381 -1336.8013 -104.6377 31.1164 0.1186 15.7142 0.2510 0.0850 0.3105 -467.4013 -242.5222 -267.4543 0.1128 0.0487 20.8170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.841714 0.000000 3.013495 2.268592 0.000000 3.548014 1.293930 1.285166 0.000000 3.065989 4.846173 4.369012 3.874340 0.000000 2.153655 3.717504 2.944630 2.590572 1.430887 0.000000 3.189732 2.386119 2.407385 1.498075 2.463054 1.426141 0.000000 4.411652 4.959949 5.115889 4.297901 1.418588 2.450582 2.804457 0.000000 4.511484 2.679895 3.631748 2.451325 2.850316 2.473898 1.417755 2.429273 0.000000 5.000368 4.080311 4.835872 3.759561 2.472261 2.849240 2.440568 1.409929 1.401307 0.000000 3.271264 6.255717 5.425507 5.178017 1.515983 2.589313 3.877898 2.521527 4.364798 3.837310 0.000000 5.227981 6.022618 6.196370 5.392982 2.165348 3.437530 3.899908 1.095459 3.421338 2.173007 2.686097 0.000000 5.346822 2.246574 3.862888 2.579558 3.941849 3.446056 2.157348 3.434864 1.092153 2.187220 5.456767 4.345357 0.000000 6.094027 4.700497 5.777937 4.618621 3.460083 3.943383 3.434015 2.178244 2.167317 1.094157 4.699720 2.507050 2.530310 0.000000 3.117119 6.562251 5.517123 5.426484 2.180120 2.922769 4.258272 3.265008 4.897409 4.501110 1.105207 3.461620 5.967861 5.388931 0.000000 3.117146 6.562468 5.517410 5.426470 2.180122 2.922785 4.258269 3.265002 4.897414 4.501107 1.105208 3.461609 5.967862 5.388924 1.772427 0.000000 4.373764 7.006762 6.405928 6.026413 2.163925 3.488517 4.626383 2.585655 4.827592 3.995341 1.102583 2.277397 5.902332 4.657433 1.788429 1.788428 0.000000 0.9247998 0.6207427 0.3722975 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= 121 121 121 121 121 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 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= 3003 NPrTT= 15285 LenC2= 2881 LenP2D= 10459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.36D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.885660173154 -485.965918156682 -0.080257983528 -485.946696003587 0.019222153095 -485.242826041952 0.703869961635 -486.102349120802 -0.859523078850 -485.486032373045 0.616316747756 -486.084870965281 -0.598838592236 -486.166828061998 -0.081957096717 -486.181185547183 -0.014357485185 -486.182547127309 -0.001361580126 -486.182883198306 -0.000336070997 -486.182912183644 -0.000028985338 -486.182913760038 -0.000001576394 -486.182913918912 -0.000000158873 -486.182913939410 -0.000000020498 -486.182913940203 -0.000000000793 -486.182913940312 -0.000000000109 -486.182913940326 -0.000000000014 -486.182913940336 -0.000000000010 -486.182913940 19 4.772034483333e+02 -2.250561056194e+03 7.271612231009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30122012. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.63168458e+00 1.00016021e+00 -6.11168100e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.111610725 -0.096686632 0.000086838 0.078242002 0.063147565 -0.000050448 0.112982919 -0.002430558 -0.000044668 -0.079429923 0.027701739 0.000012421 -0.012290211 0.001745707 -0.000000168 0.019485673 -0.005081760 -0.000004105 -0.001832493 -0.000285991 0.000007050 -0.006434804 -0.003013571 -0.000003788 0.009864962 0.011713548 -0.000011494 0.004135970 0.012361597 0.000004147 -0.010977133 -0.012183274 0.000013197 -0.002863383 -0.000599614 0.000002514 0.001161721 0.000164087 -0.000001995 -0.000222273 0.002397509 -0.000005194 0.001113780 -0.002097311 -0.000061704 0.001114207 -0.002094152 0.000058924 -0.002440290 0.005241110 -0.000001526 0.112982919 0.032270178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.278306075237 -486.278318789151 -0.000012713914 -486.278302386147 0.000016403004 -486.278319397618 -0.000017011470 -486.278320793985 -0.000001396367 -486.278320810320 -0.000000016336 -486.278320826876 -0.000000016556 -486.278320827299 -0.000000000423 -486.278320827350 -0.000000000050 -486.278320827346 0.000000000004 -486.278320827 10 4.761014130451e+02 -2.216960696886e+03 7.112601191808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30119969. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805168 -18.800700 -14.215658 -9.991523 -9.988849 -9.959197 -9.943062 -9.942856 -9.940480 -9.914636 -1.114501 -0.957740 -0.829177 -0.756806 -0.733564 -0.675636 -0.645885 -0.636012 -0.561490 -0.544201 -0.495039 -0.472205 -0.466729 -0.456774 -0.435186 -0.406302 -0.400248 -0.391501 -0.365435 -0.353633 -0.350471 -0.329157 -0.287206 -0.271491 -0.270923 -0.258395 -0.251403 -0.235368 -0.219046 -0.141045 -0.086169 -0.073065 -0.056723 0.032087 0.040308 0.040418 0.060086 0.064437 0.092246 0.101718 0.116252 0.123554 0.139076 0.157991 0.160999 0.166546 0.186231 0.201526 0.217994 0.241059 0.241680 0.247199 0.261728 0.273353 0.318081 0.319463 0.324624 0.333000 0.341389 0.349531 0.361319 0.375019 0.382890 0.383941 0.402870 0.415369 0.446317 0.475654 0.478470 0.489787 0.531077 0.535728 0.546740 0.578374 0.588032 0.604278 0.638620 0.669947 0.683771 0.724650 0.727174 0.754089 0.776518 0.823835 0.853153 0.885928 0.897807 0.917064 0.944338 0.978101 1.036495 1.052413 1.088452 1.115275 1.140446 1.209097 1.251701 1.296010 1.365034 1.425238 1.569020 1.750971 13.715567 22.240064 22.513843 22.533642 22.598476 22.631376 22.652300 22.747241 31.337612 41.451731 41.554342 29.116354 29.116712 22.047003 15.955332 15.957385 15.956405 15.954699 15.953890 15.955172 15.955521 2.500081 2.818452 1.540002 1.741790 1.492753 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4.761014130451D+02 PT755.100S 2017-12-18T06:53:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.191152 -0.149201 -0.247544 0.068704 0.545804 -0.639922 0.535108 -0.445633 -0.377874 -0.174338 -0.831610 0.252643 0.283434 0.243631 0.259970 0.259981 0.225695 0.00000 -9.95920 -9.94306 -9.94286 -9.94048 -9.91464 -1.11450 -0.95774 -0.82918 -0.75681 -0.73356 -0.67564 -0.64589 -0.63601 -0.56149 -0.54420 -0.49504 -0.47220 -0.46673 -0.45677 -0.43519 -0.40630 -0.40025 -0.39150 -0.36544 -0.35363 -0.35047 -0.32916 -0.28721 -0.27149 -0.27092 -0.25839 -0.25140 -0.23537 -0.21905 -0.14105 -0.08617 -0.07306 -0.05672 0.03209 0.04031 0.04042 0.06009 0.06444 0.09225 0.10172 0.11625 0.12355 0.13908 0.15799 0.16100 0.16655 0.18623 0.20153 0.21799 0.24106 0.24168 0.24720 0.26173 0.27335 0.31808 0.31946 0.32462 0.33300 0.34139 0.34953 0.36132 0.37502 0.38289 0.38394 0.40287 0.41537 0.44632 0.47565 0.47847 0.48979 0.53108 0.53573 0.54674 0.57837 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0.00295 0.48047 0.00043 -0.66097 0.00136 -0.41664 -0.42996 0.06281 0.00021 0.10982 -0.00332 0.13336 0.48459 0.00231 -0.00014 0.21973 -0.21505 -0.00026 -0.36704 -0.54372 -0.00045 0.46972 -0.43244 0.45330 -0.03425 0.39620 0.16352 0.00045 -0.52454 -0.04753 0.00048 -0.00013 -0.34125 0.11785 -0.12362 1.10113 0.84421 0.78226 0.56716 -0.18474 -0.53094 -0.00001 2.04310 0.39382 1.38265 0.71856 -0.65249 0.92833 -0.02021 0.28713 -0.15252 0.12630 -0.51428 -0.03490 -0.02255 0.00835 -0.07812 -0.15024 -0.00755 -0.00348 0.01229 -0.00667 0.01634 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03859 0.96482 1.09481 0.67921 1.04160 0.80153 0.29128 0.83072 0.03429 0.00883 0.02916 1.13276 0.85883 0.99067 0.93229 1.18154 1.05909 1.04666 0.35298 0.27977 0.37502 1.13278 0.85877 0.99281 0.93931 1.32198 0.92835 1.03191 0.41881 0.19506 0.36733 1.15967 0.83047 0.89436 0.64914 0.99703 0.94368 0.96465 0.17667 0.04941 0.31296 1.17444 0.81401 0.76209 0.36607 0.89323 0.91503 0.75612 -0.27510 -0.17558 0.18663 1.17452 0.81389 0.73309 0.80089 0.91694 0.79922 0.80119 0.22893 0.06792 0.28791 1.17439 0.81396 0.76422 0.37849 0.77925 0.93387 0.85235 -0.07069 -0.32549 0.20676 1.17443 0.81402 0.75910 0.55112 0.94700 0.90835 0.74358 0.20838 0.07771 0.23591 1.17439 0.81404 0.75748 0.56863 0.95886 0.91243 0.74360 0.11373 0.10734 0.21659 1.17440 0.81413 0.75618 0.52546 0.91407 0.94821 0.75139 -0.05374 0.12434 0.23676 1.17419 0.81429 0.72242 0.74118 0.88405 0.91590 0.93512 0.19262 0.21619 0.23171 0.51474 0.23869 0.50468 0.19766 0.51352 0.24237 0.50455 0.23425 0.50455 0.23425 0.51239 0.25461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.185164 -0.209597 -0.187111 0.021952 0.583057 -0.624499 0.492890 -0.419616 -0.367088 -0.191211 -0.827668 0.246562 0.297655 0.244110 0.261202 0.261199 0.232998 0.00000 -2.23417696e+00 5.06381104e-01 6.90707093e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6787 1.2871 0.0018 5.8227 -82.8224 -71.0898 -79.5195 0.0611 0.0054 -0.0028 -5.0118 6.7207 -1.7089 0.0611 0.0054 -0.0028 -50.1386 117.4362 -0.0485 -6.7904 41.7209 0.0069 11.1874 37.7422 -0.0133 0.0058 -1499.2277 -1367.9456 -105.1799 -53.8516 0.1909 -54.2616 0.1941 0.1272 0.2736 -505.2854 -258.1731 -286.7179 0.0928 0.0582 -5.9594 0 -486.2783208 9.145E-9 1.525E-4 -3.7261617,4.9967082,-1.2705465,0.0454483,0.0040358,-0.0021067 C01 [X(C7H6I1N1O2)] -2.234177 0.5063811 0.0006907 @ -0.000034201 -0.000074527 0.000002125 -0.000065555 0.000133526 0.000073452 -0.000062459 -0.000256944 0.000071451 0.000266079 0.000162881 -0.000206485 -0.000008305 -0.000074751 -0.000005149 0.000435476 -0.000044120 0.000010810 -0.000698361 0.000147576 0.000045322 0.000110557 0.000123865 0.000001000 0.000305625 -0.000205492 0.000014189 -0.000173738 0.000058332 -0.000005135 -0.000153918 -0.000025107 -0.000000542 -0.000019827 -0.000005324 0.000000867 0.000036474 0.000010843 -0.000000609 -0.000009356 -0.000015457 -0.000000945 0.000016427 0.000014097 0.000004413 0.000016879 0.000014383 -0.000004651 0.000038205 0.000036220 -0.000000113 256.98486999999994 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000234781 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.98486999999994 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17001.inp" -scrdir="/scratch/" chk=000234781-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 000234781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000677 0.000145 0.001898 0.000580 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.102901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.3208647296 123 283 123 39 39 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 0 256.98486999999994 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.841713 0.000000 3.013495 2.268592 0.000000 3.548013 1.293930 1.285166 0.000000 3.065990 4.846173 4.369012 3.874340 0.000000 2.153655 3.717503 2.944630 2.590572 1.430887 0.000000 3.189732 2.386119 2.407385 1.498075 2.463055 1.426140 0.000000 4.411653 4.959949 5.115890 4.297901 1.418588 2.450582 2.804457 0.000000 4.511484 2.679895 3.631749 2.451325 2.850316 2.473897 1.417756 2.429272 0.000000 5.000368 4.080310 4.835872 3.759561 2.472262 2.849239 2.440568 1.409929 1.401306 0.000000 3.271264 6.255716 5.425507 5.178016 1.515982 2.589313 3.877897 2.521527 4.364797 3.837310 0.000000 5.227981 6.022617 6.196370 5.392981 2.165347 3.437529 3.899908 1.095458 3.421337 2.173007 2.686097 0.000000 5.346821 2.246573 3.862888 2.579558 3.941849 3.446055 2.157348 3.434864 1.092154 2.187220 5.456766 4.345357 0.000000 6.094027 4.700497 5.777937 4.618621 3.460082 3.943383 3.434015 2.178243 2.167317 1.094156 4.699720 2.507049 2.530310 0.000000 3.117119 6.562251 5.517124 5.426484 2.180120 2.922769 4.258272 3.265009 4.897408 4.501110 1.105208 3.461620 5.967861 5.388930 0.000000 3.117146 6.562468 5.517410 5.426469 2.180122 2.922786 4.258270 3.265002 4.897414 4.501107 1.105208 3.461608 5.967862 5.388924 1.772427 0.000000 4.373764 7.006761 6.405928 6.026413 2.163924 3.488517 4.626383 2.585655 4.827591 3.995342 1.102583 2.277397 5.902331 4.657433 1.788429 1.788427 0.000000 C7H6INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.9247998 0.6207428 0.3722976 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= 3003 NPrTT= 15285 LenC2= 2881 LenP2D= 10459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.36D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.966332929001 -486.067182196423 -0.100849267422 -486.164032187945 -0.096849991522 -484.578872129957 1.585160057987 -486.032524684266 -1.453652554309 -486.268438048525 -0.235913364259 -486.274649886989 -0.006211838464 -486.277894130647 -0.003244243658 -486.278381931498 -0.000487800850 -486.278398737479 -0.000016805981 -486.278399103388 -0.000000365908 -486.278399161952 -0.000000058564 -486.278399185022 -0.000000023071 -486.278399185847 -0.000000000825 -486.278399186286 -0.000000000439 -486.278399186307 -0.000000000020 -486.278399186316 -0.000000000009 -486.278399186 17 4.761016939508e+02 -2.216961715869e+03 7.112607580022e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30120169. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 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= 939523799 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=30110611. 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= 7626 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= 6.07D-15 1.85D-09 XBig12= 5.29D+02 1.20D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 8.35D+02 1.05D+01. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 3.21D+00 4.01D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 3.21D-03 7.83D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 7.17D-07 1.02D-04. 11 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 6.89D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 9.57D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.721 -6.662 138.059 0.005 0.000 43.399 392.024 -20.036 280.499 0.011 -0.009 63.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.200S 2017-12-18T06:55:54.000+01:00 -18.80517 -18.80070 -14.21566 -9.99151 -9.98884 -9.95918 -9.94304 -9.94284 -9.94046 -9.91463 -1.11450 -0.95774 -0.82916 -0.75680 -0.73355 -0.67563 -0.64587 -0.63601 -0.56148 -0.54419 -0.49503 -0.47220 -0.46672 -0.45676 -0.43518 -0.40629 -0.40023 -0.39149 -0.36543 -0.35362 -0.35045 -0.32915 -0.28720 -0.27150 -0.27092 -0.25839 -0.25141 -0.23536 -0.21905 -0.14104 -0.08613 -0.07305 -0.05671 0.03208 0.04032 0.04043 0.06010 0.06445 0.09227 0.10173 0.11626 0.12356 0.13909 0.15800 0.16101 0.16656 0.18624 0.20154 0.21801 0.24106 0.24170 0.24719 0.26191 0.27336 0.31807 0.31948 0.32462 0.33301 0.34142 0.34956 0.36144 0.37511 0.38285 0.38398 0.40290 0.41540 0.44627 0.47567 0.47844 0.48977 0.53107 0.53572 0.54674 0.57838 0.58802 0.60424 0.63858 0.66994 0.68377 0.72467 0.72719 0.75411 0.77646 0.82387 0.85310 0.88594 0.89782 0.91704 0.94433 0.97815 1.03650 1.05243 1.08846 1.11530 1.14047 1.20907 1.25171 1.29601 1.36503 1.42524 1.56903 1.75094 13.71564 22.24008 22.51387 22.53366 22.59849 22.63140 22.65232 22.74726 31.33761 41.45172 41.55433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.185513 -0.209593 -0.187101 0.021923 0.583120 -0.625229 0.493262 -0.419648 -0.367053 -0.191162 -0.827686 0.246556 0.297660 0.244077 0.261185 0.261182 0.232995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O N C C C C C C C 0.185513 -0.209593 -0.187101 0.021923 0.583120 -0.625229 0.493262 -0.173093 -0.069393 0.052916 -0.072324 0.00000 -1.17538559e-01 2.28752545e+00 -4.53065099e-04 1.61720792e+02 -6.66247421e+00 1.38059217e+02 5.09047350e-03 3.67892304e-04 4.33989215e+01 -53.8374 -8.4024 -4.8149 -0.0007 -0.0006 -0.0004 13.3769 63.9360 166.9670 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 -53.8318 63.9327 166.9650 186.2223 201.3933 214.0276 240.8451 263.5698 376.4855 411.1727 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