Gaussian 09 GINC-KIMIK2025 CBGUSER 000296859 EM64L-G09RevD.01 22-Apr-2018 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 279.0135699999999 0 1 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25686.inp" -scrdir="/scratch/" chk=000296859.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 000296859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 5 0 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R19 R20 1 2 3 3 3 4 5 5 5 6 6 7 7 9 9 10 10 12 12 12 11 8 8 12 18 13 6 7 8 9 14 10 15 11 16 11 17 13 19 20 2.1137 1.2156 1.4062 1.4764 1.0156 1.1542 1.4011 1.4004 1.498 1.3991 1.0925 1.3992 1.0908 1.3938 1.0925 1.3939 1.0921 1.4642 1.13 1.1203 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 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 A30 8 8 12 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 1 1 9 3 3 3 13 13 19 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 18 18 7 8 8 9 14 14 10 15 15 3 5 5 11 16 16 11 17 17 9 10 10 13 19 20 19 20 20 119.9792 121.8226 116.8283 120.6065 118.5861 120.7806 119.7181 120.1625 120.117 119.7242 120.4327 119.839 120.8087 125.0626 114.1103 119.1086 119.8542 121.0366 119.1143 119.8878 120.9976 119.1805 119.0967 121.7228 111.2288 109.4062 109.5538 109.6453 110.0603 106.8435 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 A31 A32 4 4 13 13 12 12 14 14 -1 -2 180.1207 estimate D2E/DX2|estimate D2E/DX2 180.0644 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 12 12 18 18 8 8 8 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 5 2 5 13 19 20 13 19 20 9 14 9 14 10 15 10 15 2 3 2 3 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 5.9545 -175.5266 172.1676 -9.3135 107.3796 -13.9017 -130.7183 -59.505 179.2137 62.3972 0.838 -178.6014 178.9693 -0.4701 -0.6006 178.6574 -178.6907 0.5673 -59.0303 122.5239 119.0977 -59.3482 -0.4141 179.875 179.0256 -0.6854 -0.0552 179.7709 -179.3176 0.5085 179.8156 -0.2453 -0.477 179.4621 -179.5796 0.4812 0.5963 -179.3429 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-06 100 120 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3920 LenP2D= 13700. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 8.53D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00255 0.01114 0.01555 0.01719 0.02050 0.02088 0.02109 0.02121 0.02135 0.02144 0.02159 0.02187 0.04258 0.04810 0.06663 0.07708 0.08257 0.13970 0.15018 0.15769 0.16000 0.16001 0.16066 0.16148 0.16359 0.21958 0.22036 0.22722 0.23074 0.24121 0.24365 0.24799 0.25010 0.29209 0.30875 0.31545 0.34170 0.34518 0.34530 0.34570 0.34614 0.36306 0.36654 0.41744 0.42609 0.45016 0.45386 0.45842 0.46173 0.46657 0.48615 0.85805 1.29719 RFO step: Lambda=-2.90316289D-08. 1 2 3 0.00137088 0.00000144 0.00000000 0.00000101 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 A32 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 4.06222 2.40055 2.63566 2.77314 1.92713 2.25424 2.67926 2.68145 2.84213 2.66367 2.06847 2.66759 2.07211 2.67147 2.06617 2.66986 2.06593 2.79482 2.09265 2.09235 2.09863 2.10671 2.07194 2.07641 2.04368 2.16294 2.11070 2.06500 2.10748 2.10693 2.12022 2.05542 2.11414 2.13129 2.03775 2.07972 2.09745 2.10602 2.08166 2.09593 2.10557 2.08939 2.08297 2.11079 1.96584 1.85281 1.94379 1.91851 1.89786 1.88304 3.15332 3.15627 0.00039 -3.13693 3.02395 -0.11338 2.10745 0.00707 -2.03814 -0.91844 -3.01882 1.21916 0.01832 -3.11908 -3.14133 0.00446 -0.01460 3.08841 -3.13681 -0.03381 -0.27149 2.86579 2.85106 -0.29485 -0.00753 3.13514 3.12977 -0.01075 0.00022 3.13364 -3.10419 0.02924 -3.14080 -0.00730 -0.00029 3.13322 -3.13874 0.01091 0.01106 -3.12247 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00007 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00003 0.00007 -0.00007 0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00009 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00010 0.00004 0.00002 0.00000 -0.00003 0.00004 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00011 0.00012 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00002 0.00010 0.00011 0.00001 -0.00017 0.00009 0.00064 -0.00043 -0.00034 -0.00025 -0.00016 0.00224 0.00214 0.00227 0.00207 0.00197 0.00210 0.00021 0.00027 0.00003 0.00009 -0.00018 -0.00042 0.00001 -0.00022 -0.00025 -0.00034 -0.00044 -0.00053 -0.00009 -0.00003 -0.00015 -0.00009 0.00003 -0.00008 0.00026 0.00015 0.00007 -0.00007 0.00001 -0.00013 -0.00004 0.00010 0.00007 0.00021 0.00001 -0.00002 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00008 -0.00001 0.00006 0.00013 -0.00018 -0.00005 0.00004 0.00001 -0.00002 -0.00019 0.00021 0.00002 0.00015 -0.00016 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00002 -0.00001 -0.00010 -0.00010 0.00033 0.00034 -0.00084 -0.00083 -0.00018 -0.00016 -0.00014 0.00098 0.00100 0.00101 -0.00014 -0.00013 0.00014 0.00015 0.00010 0.00003 -0.00020 -0.00027 -0.00217 -0.00218 -0.00187 -0.00188 0.00012 0.00002 0.00011 0.00001 -0.00005 0.00004 0.00002 0.00011 -0.00027 -0.00007 -0.00016 0.00003 0.00023 0.00004 0.00014 -0.00006 -0.00002 0.00005 -0.00001 0.00000 0.00004 -0.00006 0.00003 0.00000 -0.00013 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00010 0.00002 0.00004 -0.00002 -0.00011 0.00003 0.00008 0.00014 -0.00023 -0.00007 0.00003 0.00004 -0.00004 -0.00030 0.00032 0.00003 0.00017 -0.00020 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00004 0.00008 0.00007 0.00004 -0.00018 0.00000 0.00054 -0.00010 0.00000 -0.00109 -0.00099 0.00206 0.00198 0.00213 0.00305 0.00296 0.00311 0.00007 0.00014 0.00017 0.00024 -0.00008 -0.00038 -0.00019 -0.00050 -0.00242 -0.00252 -0.00231 -0.00241 0.00004 -0.00001 -0.00003 -0.00008 -0.00003 -0.00005 0.00028 0.00026 -0.00020 -0.00014 -0.00015 -0.00010 0.00020 0.00014 0.00022 0.00016 4.06220 2.40060 2.63566 2.77315 1.92717 2.25417 2.67929 2.68145 2.84200 2.66367 2.06847 2.66756 2.07212 2.67147 2.06618 2.66988 2.06594 2.79472 2.09266 2.09238 2.09861 2.10660 2.07197 2.07649 2.04382 2.16272 2.11063 2.06503 2.10752 2.10689 2.11992 2.05575 2.11417 2.13147 2.03755 2.07972 2.09745 2.10602 2.08163 2.09598 2.10555 2.08937 2.08295 2.11084 1.96579 1.85285 1.94387 1.91858 1.89790 1.88285 3.15331 3.15681 0.00029 -3.13693 3.02285 -0.11437 2.10951 0.00904 -2.03601 -0.91539 -3.01586 1.22227 0.01839 -3.11894 -3.14116 0.00470 -0.01467 3.08803 -3.13700 -0.03430 -0.27391 2.86326 2.84875 -0.29726 -0.00749 3.13513 3.12973 -0.01083 0.00019 3.13359 -3.10390 0.02950 -3.14100 -0.00744 -0.00044 3.13312 -3.13855 0.01105 0.01128 -3.12231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.006706 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 5 5 5 6 6 7 7 9 9 10 10 12 12 12 11 8 8 12 18 13 6 7 8 9 14 10 15 11 16 11 17 13 19 20 2.1496 1.2703 1.3947 1.4675 1.0198 1.1929 1.4178 1.419 1.504 1.4096 1.0946 1.4116 1.0965 1.4137 1.0934 1.4128 1.0932 1.479 1.1074 1.1072 -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 = 0.0|-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 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 A30 8 8 12 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 1 1 9 3 3 3 13 13 19 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 18 18 7 8 8 9 14 14 10 15 15 3 5 5 11 16 16 11 17 17 9 10 10 13 19 20 19 20 20 120.2429 120.7057 118.7132 118.9694 117.0942 123.9276 120.9342 118.3158 120.7495 120.7182 121.4794 117.7671 121.1312 122.114 116.7542 119.1592 120.1748 120.666 119.2701 120.088 120.6403 119.7132 119.3456 120.9396 112.6344 106.158 111.3709 109.9224 108.7395 107.89 -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 A31 4 13 12 14 -1 180.6718 -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 12 12 18 18 8 8 8 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 5 2 5 13 19 20 13 19 20 9 14 9 14 10 15 10 15 2 3 2 3 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 0.0223 -179.7331 173.2594 -6.496 120.7478 0.405 -116.7767 -52.6228 -172.9656 69.8527 1.0496 -178.7101 -179.985 0.2553 -0.8363 176.9529 -179.7262 -1.937 -15.5553 164.1975 163.3538 -16.8934 -0.4313 179.6304 179.3225 -0.6158 0.0123 179.5444 -177.8569 1.6752 -179.9545 -0.418 -0.0165 179.52 -179.8368 0.6251 0.6338 -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|-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 0 0 0 279.0135699999999 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.134640 0.000000 7.095928 2.281637 0.000000 9.752854 4.629512 3.440815 0.000000 4.885402 2.411174 2.437654 5.428243 0.000000 4.364887 3.076031 3.518828 5.925135 1.401145 0.000000 4.364215 3.476664 3.049451 6.302745 1.400402 2.433591 0.000000 6.383027 1.215587 1.406160 4.359653 1.497985 2.493135 2.520352 0.000000 3.046774 4.409237 4.708101 7.139196 2.421659 1.399131 2.807813 3.782508 0.000000 3.045659 4.696673 4.369442 7.457897 2.421140 2.807576 1.399188 3.800442 2.434885 0.000000 2.113665 5.052009 5.029561 7.803801 2.771759 2.407784 2.408035 4.269386 1.393765 1.393917 0.000000 8.563643 2.779050 1.476436 2.618420 3.819207 4.794344 4.479138 2.496388 6.072577 5.827844 6.486793 0.000000 9.154936 3.700261 2.426811 1.154192 4.605362 5.297423 5.418677 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0.03302 -0.03361 -0.00281 0.00242 0.02604 -0.01601 0.04810 0.06360 0.01146 0.14074 0.00308 0.09758 -0.03246 -0.01307 0.29581 -0.22387 -0.02732 0.11008 0.08794 0.34799 0.31809 -0.11820 0.07225 0.38952 0.04960 0.41852 0.78978 0.24627 0.08048 -0.49035 0.45158 0.16901 -0.22420 0.59427 -0.06767 0.03685 0.01451 0.01119 0.01645 0.00017 -0.00004 -0.00485 -0.00584 0.00338 0.00427 0.00171 0.01142 -0.00450 0.00168 0.00004 0.00028 0.00045 -0.00022 0.00333 0.00028 0.00114 0.00081 0.00020 0.00047 0.00041 0.00094 -0.00520 -0.02240 -0.01201 -0.00303 -0.00270 0.00019 0.00776 0.00298 -0.01618 -0.00076 0.01503 0.00119 0.03926 0.09287 0.03868 0.00834 -0.05629 -0.01600 -0.10000 -0.06003 -0.02371 0.05057 -0.01966 0.00224 0.02844 0.04392 0.06996 0.03683 -0.01757 -0.08218 0.01338 0.03153 -0.02358 0.11172 -0.00577 0.01948 -0.17819 -0.10879 0.57451 -0.02218 0.03452 -0.15053 -0.42518 -0.41077 -0.21404 0.08913 -0.35456 -0.36136 0.93607 -0.92859 -0.50417 -0.26890 -1.08984 0.24584 0.33631 0.08488 0.20505 -0.17923 0.01525 0.18163 0.59399 0.05052 -0.17020 -0.37065 0.06276 -0.41305 0.20490 -0.31589 0.32948 0.37604 -0.15558 -0.92992 0.80248 0.37443 0.54525 0.29025 0.10344 0.56840 0.49504 0.89829 0.85037 0.59030 -0.28904 0.59302 0.37736 0.14139 0.13913 0.01333 -0.00133 -0.35120 0.49679 0.69791 -0.80522 0.20820 -0.92749 0.67349 -0.32271 0.40080 -1.36005 -0.22984 -0.11065 -0.73634 -0.05599 -1.75337 -0.78635 0.98192 0.21720 -1.48440 0.29393 -1.17709 -1.41783 -0.28915 -0.14679 0.68735 -0.50975 -0.38611 0.40573 -0.64214 0.15080 -0.00811 -0.07514 -0.05771 -0.14127 0.00735 0.00574 -0.00083 -0.08591 -0.01184 -0.03193 0.00089 -0.01989 -0.02398 0.00251 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03564 0.96020 0.73630 1.06655 1.03722 0.32075 0.83319 0.80773 0.00928 0.03385 0.02771 1.13244 0.85924 0.97241 0.84118 1.28108 1.08914 1.04105 0.39963 0.28203 0.30832 1.15921 0.83116 0.82788 0.70612 0.92775 1.05819 1.11314 0.11725 0.26682 0.37717 1.16037 0.82964 0.95057 0.72458 0.87772 0.84801 1.01575 0.19238 0.20287 0.17108 1.17430 0.81394 0.75613 0.41474 0.89646 0.90809 0.82625 -0.06224 -0.14055 0.11303 1.17438 0.81399 0.75620 0.54918 0.90982 0.91149 0.79873 0.09042 0.17936 0.18278 1.17437 0.81402 0.75451 0.53485 0.91237 0.90065 0.81337 0.09855 0.15190 0.22825 1.17447 0.81393 0.79318 0.24663 0.91539 0.81447 0.78833 0.09430 0.08644 0.13548 1.17438 0.81406 0.75803 0.50237 0.90992 0.90057 0.81550 -0.02425 0.09359 0.20545 1.17437 0.81407 0.75751 0.49813 0.91237 0.90940 0.80463 -0.01543 0.15596 0.14096 1.17450 0.81400 0.74881 0.65593 0.79495 0.92171 0.83296 0.07748 0.11232 0.22246 1.17424 0.81436 0.72735 0.67226 0.78278 0.98568 0.89811 0.02875 0.20762 0.10927 1.17460 0.81384 0.78534 0.28822 0.83705 0.80176 0.91010 0.18564 0.20257 0.12990 0.51291 0.22045 0.51572 0.22097 0.51338 0.22704 0.51392 0.22788 0.49406 0.17938 0.48487 0.22216 0.50000 0.23651 1.2925 -3.2483 1.0056 3.6378 -101.0815 -84.4095 -97.5597 7.3647 -11.6033 -6.7095 -6.7312 9.9407 -3.2095 7.3647 -11.6033 -6.7095 -161.2392 17.8822 33.0010 -71.4395 -14.7999 64.3958 -56.0342 0.5615 3.3650 -4.6908 -6273.6434 -404.0513 -528.5873 141.3577 -166.6439 125.0576 -25.3283 176.3806 -9.3886 -1057.5515 -1204.1026 -156.2286 -14.3298 78.5660 53.1199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0135699999999 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.191307 0.000000 7.263596 2.321848 0.000000 10.164345 4.908994 3.508912 0.000000 4.976880 2.430433 2.468978 5.677039 0.000000 4.429486 2.848694 3.726182 6.718979 1.417804 0.000000 4.427829 3.714812 2.946184 6.070225 1.418964 2.443858 0.000000 6.478847 1.270317 1.394733 4.565337 1.503990 2.492899 2.580257 0.000000 3.103539 4.253339 4.914098 7.894587 2.460009 1.409552 2.829929 3.806101 0.000000 3.097388 4.880104 4.349813 7.349613 2.460189 2.826933 1.411628 3.864744 2.459338 0.000000 2.149635 5.083412 5.151448 8.158642 2.827255 2.434571 2.437007 4.329443 1.413683 1.412830 0.000000 8.716968 2.796434 1.467485 2.671762 3.836284 4.960870 4.407287 2.482045 6.245804 5.814422 6.592060 0.000000 9.450889 3.876066 2.451802 1.192890 4.756346 5.844980 5.225410 3.535511 7.078174 6.574856 7.379395 1.478955 0.000000 5.285324 2.491286 4.008485 6.767712 2.163453 1.094587 3.427587 2.648731 2.182353 3.921277 3.434590 5.012545 5.894030 0.000000 5.248620 4.083579 2.685294 5.642352 2.200175 3.450040 1.096514 2.848460 3.925458 2.153432 3.417487 4.056417 4.819270 4.348172 0.000000 3.175021 4.901218 5.865626 8.743816 3.449125 2.175224 3.923297 4.667998 1.093372 3.451070 2.184184 7.131135 7.949191 2.518796 5.018735 0.000000 3.164254 5.844256 5.015189 7.860902 3.449254 3.920107 2.176059 4.752504 3.450860 1.093244 2.183035 6.453241 7.144995 5.014374 2.470822 4.356403 0.000000 6.978035 3.234376 1.019792 3.618652 2.636956 4.006752 2.610239 2.106615 4.993958 3.956164 4.960446 2.152076 2.750395 4.511494 2.069759 6.019053 4.448487 0.000000 8.955858 2.252473 2.069849 3.227162 3.979637 4.865243 4.846827 2.482172 6.239209 6.225980 6.806460 1.107381 2.128316 4.680493 4.707431 7.011609 6.990831 2.992066 0.000000 9.240490 3.529942 2.136268 3.198556 4.466695 5.669808 4.851030 3.202649 6.909900 6.252148 7.145443 1.107222 2.113153 5.786213 4.325585 7.834145 6.784562 2.607995 1.790401 0.000000 1.9562373 0.1420316 0.1363908 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3905 LenP2D= 13593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 8.71D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -542.388904695440 -542.274612499426 0.114292196014 -542.529145114654 -0.254532615227 -542.560107643796 -0.030962529142 -542.588936015298 -0.028828371502 -542.591182905826 -0.002246890529 -542.591661826383 -0.000478920557 -542.591693670533 -0.000031844150 -542.591699107389 -0.000005436856 -542.591700119571 -0.000001012182 -542.591700170184 -0.000000050613 -542.591700174405 -0.000000004221 -542.591700175064 -0.000000000658 -542.591700175159 -0.000000000095 -542.591700175175 -0.000000000016 -542.591700175172 0.000000000003 -542.591700175 16 5.325387295184e+02 -2.573896343396e+03 8.412982229748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.08508927e-01 -1.27797639e+00 3.95651978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012298210 -0.001481766 -0.003234764 -0.019817696 0.057082266 0.038393504 -0.006892497 0.004440652 0.004812741 -0.042361542 0.020453560 -0.074576124 -0.012111324 0.002587908 0.001469719 -0.001183505 0.008236776 -0.001033881 -0.003183182 -0.006829165 0.001570176 0.011556290 -0.054500240 -0.033539681 0.000448320 0.013635695 -0.006843336 0.002452002 -0.013043375 0.006042293 0.009962555 -0.001938772 -0.002560484 0.001233171 -0.004610651 0.017398772 0.034976978 -0.018433860 0.068508031 -0.000816550 0.001068110 -0.000143758 -0.001214031 -0.002217771 0.001614267 0.000657402 0.000079449 -0.000542171 0.000936597 -0.000458972 0.000229555 0.005321617 -0.002439258 -0.002835338 0.006934416 -0.008949338 -0.010765118 0.000802769 0.007318753 -0.003964404 0.074576124 0.020483317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.605708003531 -542.605722870232 -0.000014866701 -542.605722941118 -0.000000070886 -542.605722932550 0.000000008568 -542.605723020159 -0.000000087609 -542.605723022014 -0.000000001854 -542.605723022131 -0.000000000118 -542.605723022174 -0.000000000043 -542.605723022177 -0.000000000003 -542.605723022 9 5.319633569684e+02 -2.556799629748e+03 8.330704898539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758337 -14.060362 -14.033636 -10.029895 -9.995974 -9.979545 -9.966387 -9.950151 -9.948027 -9.944405 -9.941038 -9.936970 -0.973653 -0.880175 -0.850762 -0.816422 -0.739390 -0.712588 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22.54934 22.57752 22.62803 22.66224 22.74549 31.45248 31.46591 41.53596 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75834 -14.06036 -14.03364 -10.02990 -9.99597 -9.97954 -9.96639 -9.95015 -9.94803 -9.94441 -9.94104 -9.93697 -0.97365 -0.88018 -0.85076 -0.81642 -0.73939 -0.71259 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0.50505 0.22642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O N N C C C C C C C C C H H H H H H H 0.129914 -0.275245 -0.405601 -0.001201 0.286347 -0.333305 -0.328162 0.201158 -0.158780 -0.169094 -0.344271 -0.376619 -0.126608 0.283492 0.215997 0.257547 0.255191 0.320463 0.300243 0.268534 0.00000 8.17134788e-01 -8.79447611e-01 8.19366841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0769 -2.2353 2.0826 3.6943 -102.8761 -86.4850 -95.9486 0.7803 -13.2128 -6.5770 -7.7729 8.6182 -0.8454 0.7803 -13.2128 -6.5770 -129.8847 31.6189 31.1405 -54.3966 38.9371 65.1153 -71.7463 16.5178 7.1418 15.9349 -6719.1260 -552.7368 -322.4335 -169.2709 -212.6241 33.0553 -74.7818 140.5625 -62.9183 -1188.3769 -1226.0650 -162.3469 -94.6671 41.9913 -8.0150 0 -542.605723 8.0E-9 2.058E-5 -5.7789344,6.4074428,-0.6285083,0.5801042,-9.823412,-4.8898212 C01 [X(C9H7I1N2O1)] 0.8171348 -0.8794476 0.8193668 @ -0.000007037 -0.000006739 -0.000004067 -0.000013950 0.000017194 0.000008639 0.000003542 -0.000006848 0.000045786 0.000044272 0.000024912 0.000046972 -0.000041055 -0.000027003 0.000028387 0.000026474 0.000024725 -0.000010807 0.000030820 -0.000026888 -0.000022753 0.000051433 0.000000462 -0.000016913 -0.000000651 -0.000008289 0.000005940 -0.000021951 -0.000000712 -0.000000468 0.000001963 0.000005521 0.000000022 0.000005097 -0.000012868 -0.000028599 -0.000044721 0.000008103 -0.000037435 -0.000005652 -0.000004314 0.000012159 -0.000023254 0.000012570 0.000008947 0.000004743 -0.000001835 0.000010532 0.000001087 -0.000003576 -0.000008577 -0.000005158 -0.000001140 -0.000040128 -0.000005084 0.000001120 -0.000002689 -0.000000918 0.000005604 0.000005054 279.0135699999999 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000296859 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7IN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0135699999999 0 1 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26359.inp" -scrdir="/scratch/" chk=000296859-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 000296859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 5 0 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000128 0.000053 0.047846 0.015456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.192383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.1600829000 145 335 145 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0135699999999 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.191307 0.000000 7.263596 2.321847 0.000000 10.164344 4.908994 3.508912 0.000000 4.976880 2.430433 2.468978 5.677039 0.000000 4.429486 2.848694 3.726182 6.718979 1.417804 0.000000 4.427829 3.714812 2.946184 6.070225 1.418964 2.443858 0.000000 6.478847 1.270316 1.394733 4.565338 1.503990 2.492899 2.580257 0.000000 3.103539 4.253339 4.914097 7.894586 2.460009 1.409552 2.829928 3.806101 0.000000 3.097389 4.880104 4.349813 7.349613 2.460188 2.826933 1.411627 3.864744 2.459338 0.000000 2.149635 5.083413 5.151448 8.158642 2.827255 2.434572 2.437007 4.329443 1.413683 1.412831 0.000000 8.716968 2.796433 1.467485 2.671762 3.836284 4.960870 4.407287 2.482045 6.245804 5.814421 6.592060 0.000000 9.450888 3.876066 2.451802 1.192890 4.756346 5.844980 5.225409 3.535510 7.078173 6.574855 7.379395 1.478955 0.000000 5.285324 2.491286 4.008485 6.767712 2.163452 1.094587 3.427586 2.648731 2.182352 3.921276 3.434590 5.012545 5.894030 0.000000 5.248620 4.083578 2.685294 5.642352 2.200175 3.450040 1.096514 2.848460 3.925458 2.153432 3.417487 4.056416 4.819269 4.348171 0.000000 3.175020 4.901218 5.865626 8.743816 3.449125 2.175224 3.923297 4.667997 1.093372 3.451070 2.184184 7.131134 7.949190 2.518795 5.018735 0.000000 3.164254 5.844256 5.015188 7.860901 3.449254 3.920107 2.176058 4.752504 3.450860 1.093244 2.183035 6.453240 7.144994 5.014374 2.470822 4.356403 0.000000 6.978035 3.234376 1.019792 3.618652 2.636957 4.006752 2.610239 2.106616 4.993959 3.956164 4.960447 2.152076 2.750394 4.511494 2.069759 6.019053 4.448487 0.000000 8.955857 2.252473 2.069849 3.227162 3.979637 4.865243 4.846827 2.482171 6.239208 6.225979 6.806460 1.107380 2.128315 4.680493 4.707430 7.011609 6.990830 2.992066 0.000000 9.240489 3.529941 2.136268 3.198556 4.466695 5.669807 4.851030 3.202648 6.909899 6.252147 7.145443 1.107222 2.113153 5.786213 4.325585 7.834145 6.784562 2.607994 1.790401 0.000000 C9H7IN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0135699999999 AuxInfo=1/0/N:6,7,9,10,13,12,5,11,8,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,11.1,13.1/rA:20IO1NN1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s3;s4s12;s6;s7;s9;s10;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.9562373 0.1420316 0.1363908 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= 4186 NPrTT= 21394 LenC2= 3905 LenP2D= 13593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 8.71D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -542.406001622334 -542.207377135582 0.198624486752 -542.480379518055 -0.273002382472 -542.587825475366 -0.107445957311 -542.593869273529 -0.006043798164 -542.605016724314 -0.011147450785 -542.605505415919 -0.000488691605 -542.605627316428 -0.000121900508 -542.605642671636 -0.000015355208 -542.605644910899 -0.000002239263 -542.605645050146 -0.000000139247 -542.605645068178 -0.000000018032 -542.605645070238 -0.000000002060 -542.605645070557 -0.000000000319 -542.605645070581 -0.000000000023 -542.605645070601 -0.000000000020 -542.605645071 16 5.319633528363e+02 -2.556799612484e+03 8.330705316777e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 939524096 MDV= 883414051 LenX= 883414051 LenY= 883392585 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523747 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=57588626. 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= 10585 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 4.43D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 1.04D+02 2.17D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 5.90D-01 2.14D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 4.27D-04 3.01D-03. 49 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 1.07D-07 6.30D-05. 10 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 9.46D-12 3.94D-07. 3 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 1.63D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.565 0.326 110.207 -2.960 10.135 68.279 373.184 8.037 246.238 -4.380 28.181 122.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751S 2018-04-22T03:18:33.000+02:00 -18.75834 -14.06036 -14.03364 -10.02989 -9.99597 -9.97955 -9.96639 -9.95015 -9.94802 -9.94440 -9.94104 -9.93697 -0.97365 -0.88017 -0.85076 -0.81642 -0.73939 -0.71259 -0.70447 -0.65318 -0.59036 -0.58314 -0.55951 -0.53283 -0.49246 -0.46779 -0.44630 -0.43757 -0.42567 -0.40895 -0.40740 -0.38919 -0.37185 -0.35440 -0.33699 -0.33123 -0.32011 -0.31669 -0.30790 -0.28150 -0.26164 -0.25121 -0.24797 -0.23456 -0.22992 -0.09950 -0.08272 -0.07137 -0.04259 -0.02537 -0.01465 0.02863 0.03732 0.03968 0.04332 0.06085 0.08028 0.08870 0.11858 0.13427 0.13755 0.14212 0.14635 0.15080 0.16112 0.16767 0.18655 0.20079 0.22520 0.23058 0.24238 0.25776 0.26322 0.27816 0.28655 0.30513 0.30641 0.31253 0.32932 0.33554 0.33795 0.34688 0.35629 0.37125 0.37400 0.38082 0.38653 0.40515 0.41491 0.43409 0.43505 0.45421 0.46137 0.46778 0.47683 0.48117 0.49978 0.54487 0.57271 0.58971 0.59489 0.61601 0.62485 0.65030 0.66536 0.70891 0.74917 0.75505 0.76548 0.77656 0.81074 0.85235 0.86611 0.88946 0.90453 0.92232 0.93756 0.95021 0.95807 1.00994 1.03360 1.06171 1.08590 1.11803 1.17556 1.19052 1.22255 1.28012 1.30312 1.38806 1.42586 1.67408 12.85592 22.24246 22.42269 22.46178 22.53370 22.54934 22.57752 22.62803 22.66224 22.74549 31.45248 31.46591 41.53596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O N N C C C C C C C C C H H H H H H H 0.129970 -0.275266 -0.405612 -0.001171 0.286516 -0.333448 -0.328232 0.201212 -0.158771 -0.169060 -0.344397 -0.376581 -0.126668 0.283549 0.216005 0.257547 0.255187 0.320459 0.300227 0.268533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O N N C C C C C C C C C 0.129970 -0.275266 -0.085152 -0.001171 0.286516 -0.049899 -0.112227 0.201212 0.098776 0.086127 -0.344397 0.192179 -0.126668 0.00000 -7.70747526e-01 -5.54239411e-01 -1.10062296e+00 2.33565282e+02 3.25702324e-01 1.10206724e+02 -2.96040456e+00 1.01351864e+01 6.82786544e+01 -8.4408 -3.8691 -0.0005 -0.0003 -0.0002 4.8160 21.5001 35.4728 55.3793 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 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|A|A|A|A|A|A|A|A|A 21.3637 35.4601 55.3783 86.1892 105.5572 181.9168 207.9089 222.6946 281.7964 302.8702 352.5225 383.0392 400.5626 448.9588 484.3235 537.9841 585.6112 621.9902 675.7725 679.2693 740.4799 802.1175 827.0223 857.4794 917.0379 955.9352 983.2252 992.9590 997.6072 1039.0749 1060.0641 1115.4514 1144.9619 1196.5982 1232.6490 1263.7778 1298.5843 1338.8185 1362.4339 1388.3296 1449.1187 1459.4852 1490.9404 1558.7692 1592.5760 1602.4846 2200.3357 2985.4658 3041.8909 3126.4443 3157.0686 3172.6072 3177.1748 3575.2670 4.7661 9.0317 6.7000 9.7022 4.5885 10.2531 5.7460 5.7364 6.6030 4.6879 3.7390 6.5199 2.7870 4.9233 4.3850 1.2456 5.1423 6.9397 6.4655 4.9856 3.2434 4.7433 1.4357 1.4846 4.1931 1.3843 3.6618 1.4179 3.1703 4.1086 2.3911 1.4049 3.1699 1.1494 1.1014 2.1994 1.2715 1.3679 4.8794 3.7828 1.1240 1.8994 2.1530 7.3679 5.9724 7.3136 12.4016 1.0587 1.1005 1.0896 1.0888 1.0950 1.0972 1.0780 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