Gaussian 09 GINC-KIMIK2099 CBGUSER 000009590 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.0681032 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28117.inp" -scrdir="/scratch/" chk=000009590.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 4 4 5 6 7 8 11 9 12 10 13 10 14 1.3395 1.2548 1.2548 1.4199 1.3949 1.3949 1.3949 1.087 1.3949 1.0869 1.3949 1.086 1.3949 1.086 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 2 2 3 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 122.0247 118.9876 118.9876 120.0022 120.0022 119.9957 120.0022 122.0348 117.963 120.0022 122.0323 117.9655 119.9986 120.0498 119.9516 119.9986 120.0498 119.9516 119.9986 119.9986 120.0028 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 2 2 3 3 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 6 6 13 13 7 7 14 14 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 8 -0.0047 179.9953 179.9744 -0.0256 180.0 -0.0013 0.0 179.9987 180.0 -0.0013 0.0 179.9987 0.0047 179.9986 -179.994 -0.0001 -0.0047 -179.9953 179.9965 0.006 179.9901 -0.0095 -0.0038 179.9966 -179.9901 0.0095 0.0004 -180.0 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 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2225 LenP2D= 8372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.44D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01429 0.01942 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.09778 0.13439 0.15709 0.16000 0.16000 0.19731 0.22000 0.23168 0.25000 0.25000 0.25000 0.26907 0.34743 0.35166 0.35220 0.35283 0.38682 0.42088 0.42403 0.43976 0.46475 0.46482 0.48560 0.51418 0.68837 0.81490 RFO step: Lambda=-4.75706695D-05 EMin= 1.42853728D-02 1 2 3 0.00244515 0.00001304 0.00000000 0.00001488 0.00000908 0.00000908 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.64497 2.44361 2.44361 2.80216 2.67234 2.67234 2.66015 2.06543 2.66015 2.06544 2.66302 2.06657 2.66302 2.06657 2.16671 2.05817 2.05817 2.07479 2.07479 2.13360 2.07565 2.08445 2.12308 2.07565 2.08446 2.12307 2.06574 2.12204 2.09540 2.06574 2.12204 2.09540 2.06660 2.06660 2.14998 0.00810 -3.13344 3.13328 -0.00825 3.14138 0.00000 -0.00027 3.14153 -3.14138 0.00002 0.00028 -3.14151 0.00012 -3.14146 3.14150 -0.00007 -0.00013 3.14144 -3.14153 0.00004 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00002 -3.14158 0.00087 -0.00190 -0.00190 -0.00039 -0.00053 -0.00053 0.00003 -0.00018 0.00003 -0.00018 -0.00065 -0.00026 -0.00065 -0.00026 -0.00001 0.00002 0.00002 -0.00009 -0.00009 0.00017 -0.00011 0.00012 -0.00001 -0.00011 0.00012 -0.00001 -0.00010 0.00019 -0.00009 -0.00010 0.00019 -0.00009 -0.00013 -0.00013 0.00025 -0.00079 -0.00080 0.00080 0.00080 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00280 -0.00314 -0.00314 -0.00068 -0.00136 -0.00137 0.00031 -0.00068 0.00031 -0.00069 -0.00185 -0.00096 -0.00185 -0.00096 0.00017 0.00004 0.00004 -0.00061 -0.00061 0.00123 -0.00066 0.00059 0.00007 -0.00066 0.00059 0.00008 -0.00081 0.00181 -0.00099 -0.00081 0.00181 -0.00099 -0.00086 -0.00086 0.00173 -0.00807 -0.00812 0.00820 0.00815 0.00022 0.00001 0.00027 0.00006 -0.00022 -0.00002 -0.00028 -0.00007 -0.00012 -0.00015 0.00009 0.00007 0.00013 0.00016 -0.00008 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00280 -0.00314 -0.00314 -0.00068 -0.00136 -0.00137 0.00031 -0.00068 0.00031 -0.00069 -0.00185 -0.00096 -0.00185 -0.00096 0.00013 0.00000 0.00000 -0.00061 -0.00061 0.00123 -0.00066 0.00059 0.00007 -0.00066 0.00059 0.00008 -0.00081 0.00181 -0.00099 -0.00081 0.00181 -0.00099 -0.00086 -0.00086 0.00173 -0.00807 -0.00812 0.00820 0.00815 0.00022 0.00001 0.00027 0.00006 -0.00022 -0.00002 -0.00028 -0.00007 -0.00012 -0.00015 0.00009 0.00007 0.00013 0.00016 -0.00008 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 2.64777 2.44047 2.44047 2.80147 2.67097 2.67097 2.66047 2.06475 2.66047 2.06475 2.66117 2.06561 2.66117 2.06561 2.16683 2.05818 2.05818 2.07418 2.07418 2.13483 2.07499 2.08505 2.12315 2.07499 2.08505 2.12315 2.06493 2.12385 2.09441 2.06493 2.12385 2.09441 2.06574 2.06574 2.15170 0.00003 -3.14156 3.14149 -0.00010 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001904 0.000447 0.008508 0.002447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.379563e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 4 4 5 6 7 8 11 9 12 10 13 10 14 1.3997 1.2931 1.2931 1.4828 1.4141 1.4141 1.4077 1.093 1.4077 1.093 1.4092 1.0936 1.4092 1.0936 -DE/DX = 0.0009|-DE/DX = -0.0019|-DE/DX = -0.0019|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 124.1433 117.9247 117.9247 118.8768 118.8769 122.2463 118.9262 119.4305 121.6433 118.9263 119.4305 121.6432 118.3583 121.5842 120.0575 118.3583 121.5842 120.0575 118.4077 118.4077 123.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 2 2 3 3 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 6 6 13 13 7 7 14 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 0.4638 -179.5329 179.524 -0.4727 -180.012 -0.0002 -0.0154 179.9963 180.0124 0.0012 0.0158 -179.9954 0.0069 180.0079 -180.0051 -0.0042 -0.0077 -180.009 180.0038 0.0025 180.0005 0.0007 -0.0004 -180.0002 -180.0001 -0.0003 0.0012 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0008|-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 0 137.0681032 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.254364 0.000000 6.254364 2.195200 0.000000 5.549200 1.254795 1.254795 0.000000 4.129300 2.305973 2.305973 1.419900 0.000000 3.638202 2.727735 3.569894 2.437754 1.394909 0.000000 3.638202 3.569894 2.727735 2.437754 1.394909 2.416000 0.000000 2.368169 4.121879 4.721598 3.714231 2.416072 1.394900 2.789767 0.000000 2.368169 4.721598 4.121879 3.714231 2.416072 2.789767 1.394900 2.416000 0.000000 1.339500 4.941247 4.941247 4.209700 2.789800 2.415985 2.415985 1.394859 1.394859 0.000000 4.498453 2.460841 3.946462 2.699140 2.176218 1.087008 3.414359 2.132907 3.876281 3.386896 0.000000 4.498405 3.946380 2.460798 2.699060 2.176119 3.414260 1.086920 3.876194 2.132862 3.386832 4.336100 0.000000 2.615961 4.781015 5.682313 4.589755 3.400508 2.154567 3.875731 1.085964 3.399773 2.153485 2.448483 4.962108 0.000000 2.615961 5.682313 4.781015 4.589755 3.400508 3.875731 2.154567 3.399773 1.085964 2.153485 4.962195 2.448482 4.296000 0.000000 3.9681730 0.7929816 0.6609086 -9.98459 -9.95427 -9.95425 -9.94868 -9.94867 -1.17122 -1.15167 -0.98082 -0.84685 -0.77254 -0.73254 -0.66495 -0.60942 -0.56603 -0.52992 -0.49812 -0.49698 -0.48901 -0.44466 -0.44173 -0.44024 -0.42277 -0.40553 -0.38232 -0.36053 -0.33720 -0.28027 -0.27124 -0.26714 -0.26608 -0.24083 -0.13995 -0.08048 -0.04864 0.04472 0.07390 0.07796 0.11768 0.12185 0.12946 0.14026 0.16805 0.19066 0.19609 0.21541 0.23326 0.26176 0.27498 0.29462 0.29732 0.30047 0.30978 0.32660 0.34393 0.35742 0.36629 0.36729 0.38376 0.39731 0.40729 0.44692 0.45614 0.45965 0.51381 0.51972 0.54175 0.57193 0.60542 0.60698 0.62176 0.67217 0.67678 0.68041 0.72571 0.79343 0.80595 0.85931 0.86848 0.87099 0.91571 0.93068 0.93365 0.96116 1.00609 1.12201 1.15864 1.18667 1.27583 1.35197 1.42469 1.54384 1.77454 1.92052 22.20164 22.46692 22.52214 22.58584 22.63953 22.73791 31.34045 41.45641 41.57467 52.95930 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 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 -24.31776 -18.80054 -18.80053 -14.22220 -10.02925 -9.98459 -9.95427 -9.95425 -9.94868 -9.94867 -1.17122 -1.15167 -0.98082 -0.84685 -0.77254 -0.73254 -0.66495 -0.60942 -0.56603 -0.52992 -0.49812 -0.49698 -0.48901 -0.44466 -0.44173 -0.44024 -0.42277 -0.40553 -0.38232 -0.36053 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-0.52739 1.77816 -1.53788 2.42801 0.00669 1.34414 -0.73527 -0.00015 0.54906 -0.91737 0.02074 -0.20776 -0.00069 -0.49421 1.13252 -0.65376 1.18855 0.92895 3.05458 -0.93051 -2.08825 2.01717 -0.49933 2.65891 -0.23535 0.53214 0.12656 -0.11094 -0.09971 0.13349 0.02802 0.01939 0.05956 -0.07935 -0.01394 0.05896 -0.01055 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13094 0.86134 1.02660 0.90613 1.11705 1.43713 1.38620 0.30991 0.48465 0.49119 1.13267 0.85889 0.98556 0.92114 1.26763 1.01096 1.04163 0.38369 0.23645 0.36199 1.13267 0.85889 0.98556 0.92114 1.26763 1.01096 1.04163 0.38369 0.23645 0.36199 1.15952 0.83051 0.89821 0.58172 1.02824 0.96215 0.98254 0.17268 0.04855 0.30595 1.17426 0.81401 0.76997 0.29788 0.80144 0.96509 0.86506 -0.05730 -0.23766 0.21859 1.17436 0.81407 0.75818 0.53711 0.93183 0.95604 0.73934 0.08794 0.11996 0.20416 1.17436 0.81407 0.75818 0.53707 0.93184 0.95606 0.73934 0.08794 0.11998 0.20416 1.17431 0.81415 0.75208 0.53378 0.92901 0.93646 0.78420 0.04704 0.11903 0.24611 1.17431 0.81415 0.75208 0.53378 0.92901 0.93646 0.78420 0.04705 0.11902 0.24611 1.17446 0.81397 0.78918 0.26142 0.71134 0.98988 0.81799 0.02296 -0.08199 0.17762 0.50914 0.19601 0.50918 0.19593 0.51212 0.21829 0.51212 0.21829 3.6810 0.0000 -0.0005 3.6810 -72.9966 -50.1789 -56.3469 0.0000 0.0008 -0.0019 -13.1558 9.6619 3.4939 0.0000 0.0008 -0.0019 29.9733 -0.0003 0.0049 18.4433 0.0002 -0.0041 -3.0295 0.0003 0.0007 0.0024 -1577.6239 -329.4422 -54.0110 -0.0001 0.0017 0.0004 -0.0041 -0.0003 0.0044 -294.7071 -226.4428 -77.6962 -0.0072 0.0006 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.0681032 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.352700 0.000000 6.352701 2.284998 0.000000 5.643539 1.293101 1.293102 0.000000 4.160702 2.380515 2.380515 1.482837 0.000000 3.691654 2.773010 3.653578 2.494782 1.414140 0.000000 3.691653 3.653579 2.773011 2.494783 1.414140 2.476610 0.000000 2.412808 4.180167 4.810239 3.782328 2.430453 1.407692 2.849773 0.000000 2.412808 4.810239 4.180169 3.782328 2.430453 2.849773 1.407692 2.479038 0.000000 1.399660 4.982227 4.982227 4.243879 2.761042 2.419081 2.419081 1.409209 1.409210 0.000000 4.595661 2.424812 3.973517 2.689714 2.171023 1.092981 3.454659 2.188738 3.942228 3.425835 0.000000 4.595663 3.973520 2.424816 2.689717 2.171026 3.454663 1.092984 3.942231 2.188740 3.425838 4.336601 0.000000 2.638225 4.861181 5.792695 4.679783 3.435872 2.188625 3.942907 1.093584 3.458744 2.173836 2.553868 5.035576 0.000000 2.638224 5.792695 4.861183 4.679784 3.435872 3.942907 2.188625 3.458743 1.093584 2.173836 5.035573 2.553868 4.343210 0.000000 3.7598395 0.7719240 0.6404390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2223 LenP2D= 8317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.07D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -535.108335590360 -535.199932648076 -0.091597057716 -535.346047747865 -0.146115099789 -535.356557951179 -0.010510203314 -535.360940062036 -0.004382110856 -535.361609085139 -0.000669023103 -535.361719214080 -0.000110128941 -535.361720814680 -0.000001600599 -535.361721260930 -0.000000446250 -535.361651621672 0.000069639258 -535.361651735258 -0.000000113586 -535.361651450410 0.000000284848 -535.361651772526 -0.000000322115 -535.361651782098 -0.000000009572 -535.361651782212 -0.000000000114 -535.361651782250 -0.000000000038 -535.361651782252 -0.000000000002 -535.361651782 17 5.337186458118e+02 -2.240149419430e+03 6.789152114238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317311. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44820734e+00 -1.04428727e-05 -1.94906760e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 8 8 7 6 6 6 6 6 6 1 1 1 1 0.043658230 0.000000056 0.000002198 -0.018291369 -0.048549035 -0.000020054 -0.018291149 0.048549813 -0.000004674 -0.003332180 -0.000000677 0.000041550 0.023089620 -0.000002770 -0.000013878 0.003211490 -0.016557454 -0.000004463 0.003235294 0.016502434 -0.000008626 0.005037656 -0.011063673 0.000009955 0.005036611 0.011064517 0.000011957 -0.037319143 0.000000174 -0.000010871 -0.006568224 -0.000748243 -0.000002229 -0.006592959 0.000804629 0.000000600 0.003563076 -0.004504778 0.000001157 0.003563047 0.004505008 -0.000002622 0.048549813 0.015616581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.372663420919 -535.372663582417 -0.000000161499 -535.372597730705 0.000065851713 -535.372597787326 -0.000000056621 -535.372597851412 -0.000000064086 -535.372597840027 0.000000011385 -535.372597900300 -0.000000060273 -535.372597902822 -0.000000002522 -535.372597902835 -0.000000000013 -535.372597902857 -0.000000000022 -535.372597902852 0.000000000005 -535.372597903 11 5.330085247345e+02 -2.221465308080e+03 6.701082125189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18316576. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.307214 -18.810504 -18.810495 -14.221636 -10.031728 -9.992160 -9.960597 -9.960569 -9.956708 -9.956693 -1.138301 -1.118450 -0.963572 -0.838587 -0.758166 -0.732535 -0.655857 -0.608035 -0.562248 -0.522257 -0.493337 -0.481318 -0.478608 -0.443211 -0.442210 -0.428148 -0.425509 -0.403867 -0.375546 -0.355937 -0.339198 -0.282160 -0.274028 -0.266912 -0.265451 -0.248370 -0.148992 -0.086067 -0.060614 0.021894 0.047695 0.061280 0.098056 0.115241 0.118537 0.132211 0.145585 0.175294 0.183166 0.195202 0.227565 0.234202 0.269870 0.295109 0.298460 0.299840 0.308804 0.315127 0.333903 0.354895 0.361576 0.366488 0.366805 0.384641 0.404336 0.438905 0.444953 0.447956 0.505883 0.513513 0.526248 0.562834 0.577836 0.596092 0.616807 0.663480 0.668494 0.672481 0.721246 0.799768 0.815911 0.860455 0.862798 0.865681 0.912113 0.919891 0.935087 0.952968 1.005216 1.098695 1.158376 1.181256 1.280233 1.348508 1.406510 1.527898 1.732418 1.905069 22.198119 22.451401 22.519681 22.565960 22.633534 22.714443 31.330177 41.435769 41.543148 52.958512 37.167612 29.115999 29.117794 22.046983 15.957776 15.954967 15.953344 15.956270 15.953859 15.955490 3.665452 2.494501 2.817110 1.610322 1.956134 1.644173 2.210783 1.529876 1.882067 2.013254 2.630443 1.707641 1.698092 2.429730 1.321973 1.193207 2.146452 1.858176 2.167753 1.660932 2.331807 1.729455 1.892797 2.380481 1.761762 2.589794 2.502318 1.419578 1.990799 2.496077 3.044721 1.923693 2.006220 1.354671 1.518152 1.706519 2.182223 1.682625 1.571024 2.150438 2.437045 1.262948 1.278003 1.306749 1.419433 1.895576 1.312112 2.001757 1.562396 1.518350 1.835882 1.452274 2.694246 2.462456 2.178113 2.092576 1.507472 1.957581 2.223190 2.038144 2.632875 2.715673 2.834053 2.720517 2.012462 2.652074 2.495173 2.358511 2.340843 2.257586 2.543101 2.707362 2.722661 3.356286 2.878827 2.870753 3.055818 2.953189 3.034655 3.143064 2.609476 2.672306 2.673718 4.043979 2.917129 4.837087 5.356601 6.411083 57.408984 57.406700 57.406628 57.394690 57.396503 57.382858 80.066800 105.852102 105.838638 135.434846 5.330085247345D+02 PT286.800S 2017-04-16T18:19:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N C C C C C C H H H H -0.151137 -0.200615 -0.200617 0.029933 0.388666 -0.322975 -0.323007 -0.336173 -0.336166 0.323170 0.294850 0.294888 0.269593 0.269590 0.00000 -9.99216 -9.96060 -9.96057 -9.95671 -9.95669 -1.13830 -1.11845 -0.96357 -0.83859 -0.75817 -0.73253 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-0.72281 0.08720 0.00427 -0.02816 0.02657 0.00698 -0.00893 -0.00344 0.00278 0.01441 0.00328 0.00203 0.00089 -0.00001 0.00005 0.00045 0.00027 0.00142 0.00292 -0.00059 -0.00152 0.00143 0.00192 0.00105 0.01772 -0.00885 0.00959 -0.00828 0.00277 -0.01253 -0.02070 0.01434 -0.01413 -0.01829 0.02857 0.02069 -0.00049 0.01180 0.09099 -0.11857 0.00008 -0.06640 0.09676 -0.00008 -0.09484 -0.00059 -0.00057 0.01797 -0.00198 -0.00183 -0.00076 -0.00011 0.00112 -0.50583 0.18334 -0.00688 0.34352 -0.83136 -0.28997 -0.12075 0.30567 0.49739 -0.83417 0.39040 -0.51223 -0.00851 1.26394 -0.00471 0.00086 -0.05919 -0.61253 1.69510 1.53643 -0.00633 0.81740 0.00664 -0.23883 0.65054 -0.10446 -0.67048 0.04068 1.16968 1.09133 -0.03067 -0.23512 0.00170 1.80591 -1.39861 -2.12589 -0.07142 -0.87901 -1.51985 0.00911 0.45316 0.93577 0.00676 0.26881 0.00098 -0.35040 -1.16164 -1.11933 0.69551 -1.01174 -2.85356 1.19594 -2.08829 -1.83180 -0.73110 2.57606 -0.44512 -0.49241 -0.01549 -0.11173 -0.08353 0.12855 0.01235 0.01465 -0.06637 -0.08069 -0.01189 -0.05501 -0.02199 0.00001 0.00000 -0.00002 -0.00006 -0.00040 -0.00001 -0.00015 -0.00042 0.00000 -0.00012 0.00161 0.00049 0.00007 0.02984 -0.03655 -0.06444 0.01426 0.08455 -0.09628 -0.05798 0.02768 -0.01981 -0.00016 0.03164 0.16325 0.14252 0.00009 -0.07023 -0.11708 -0.00003 0.08537 0.00007 0.00009 0.02021 -0.00225 -0.00376 -0.00019 -0.00002 0.00016 -0.10248 0.01080 -0.00063 0.02498 0.06302 -0.06718 -0.03298 0.03941 -0.08240 -0.01588 -0.06383 -0.08243 -0.00133 -0.09597 -0.00002 0.00058 0.00100 -0.00522 -0.08050 0.11266 0.00042 -0.02360 -0.00010 0.04700 0.03205 -0.14492 0.02375 0.00436 0.11579 0.09756 -0.00254 -0.01933 -0.05379 0.01030 -0.00139 0.12031 0.00148 -0.05501 0.02943 0.00011 0.01136 -0.03316 -0.15105 -0.17462 -0.00110 0.24612 -0.09306 0.12853 -0.21441 -0.01830 -0.53803 0.66776 0.75487 -0.69786 0.02496 -0.72281 0.08720 -0.00427 -0.02816 0.02657 0.00698 0.00893 -0.00344 -0.00278 0.01441 0.00328 0.00203 -0.00089 -0.00001 0.00005 -0.00045 0.00027 0.00142 0.00292 -0.00059 0.00154 0.00141 -0.00192 0.00105 0.01772 -0.00885 -0.00959 -0.00828 0.00277 0.01253 -0.02070 -0.01434 -0.01413 -0.01829 0.02857 -0.02069 -0.00052 -0.01182 0.09099 0.11857 0.00008 -0.06640 -0.09676 -0.00008 0.09484 0.00059 0.00057 0.01797 -0.00198 0.00183 -0.00075 0.00010 0.00112 -0.50583 0.18334 -0.00692 0.34352 0.83133 -0.29003 0.12074 0.30568 -0.49744 -0.83413 -0.39039 -0.51222 -0.00850 -1.26395 0.00472 0.00062 -0.05918 0.61255 -1.69510 1.53642 0.00607 0.81741 0.00715 0.23881 0.65055 -0.10446 0.67048 0.04081 1.16968 1.09132 -0.03094 0.23511 0.00169 1.80591 1.39862 2.12589 0.07321 -0.87864 1.51998 0.00905 0.45318 -0.93576 0.00678 -0.26881 0.00082 -0.35036 1.16167 -1.11931 0.69551 1.01175 2.85355 -1.19606 -2.08821 1.83183 -0.73109 2.57606 -0.44512 0.49241 -0.01549 -0.11173 -0.08353 -0.12856 0.01235 -0.01465 -0.06637 -0.08069 -0.01189 0.05501 -0.02199 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13099 0.86131 1.02771 0.91595 1.09433 1.43224 1.38874 0.33596 0.49389 0.50232 1.13277 0.85882 0.99205 0.93121 1.27000 0.97451 1.03854 0.39682 0.23972 0.37060 1.13277 0.85882 0.99205 0.93121 1.27000 0.97451 1.03854 0.39682 0.23972 0.37060 1.15967 0.83047 0.89510 0.64731 1.00394 0.94166 0.96096 0.17740 0.04626 0.31324 1.17439 0.81405 0.76833 0.35830 0.77159 0.95291 0.85144 -0.06663 -0.23398 0.22659 1.17440 0.81409 0.75823 0.55106 0.92644 0.94651 0.73595 0.08325 0.11076 0.20940 1.17440 0.81409 0.75823 0.55106 0.92644 0.94651 0.73594 0.08325 0.11076 0.20940 1.17435 0.81417 0.75224 0.54941 0.92193 0.92993 0.77902 0.05428 0.10712 0.24378 1.17435 0.81417 0.75224 0.54941 0.92193 0.92993 0.77902 0.05428 0.10712 0.24378 1.17457 0.81397 0.78836 0.32035 0.68304 0.97601 0.81358 0.01750 -0.10643 0.18850 0.50506 0.20149 0.50506 0.20150 0.50708 0.22210 0.50708 0.22210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N C C C C C C H H H H -0.183441 -0.205032 -0.205031 0.024007 0.383016 -0.310077 -0.310076 -0.326212 -0.326213 0.330537 0.293444 0.293443 0.270818 0.270818 0.00000 1.28732670e+00 1.84086105e-06 -6.50713100e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2721 0.0000 -0.0165 3.2721 -73.9764 -49.8599 -56.8410 -0.0001 0.0441 -0.0009 -13.7506 10.3659 3.3847 -0.0001 0.0441 -0.0009 24.3236 0.0012 -0.0231 18.8307 0.0005 -0.1598 -3.1096 0.0004 -0.0267 -0.0004 -1635.1617 -344.1396 -54.8740 -0.0010 0.4106 -0.0011 0.0027 0.0798 0.0087 -300.4713 -234.3431 -80.7952 0.0000 0.0696 -0.0001 0 -535.3725979 5.095E-9 7.027E-4 -10.2232347,7.7067735,2.5164611,-0.0000375,0.0327941,-0.0006336 C01 [X(C6H4F1N1O2)] 1.2873267 0.0000018 -0.0065071 @ 0.000869903 -0.000000024 -0.000002890 0.000880805 0.001682510 -0.000752106 0.000880976 -0.001682621 -0.000752772 -0.001374709 0.000000081 0.002133889 0.000439551 0.000000302 -0.000509142 -0.000589119 0.000334271 -0.000109353 -0.000590392 -0.000332585 -0.000108113 0.000485410 0.000133041 0.000041549 0.000485625 -0.000133161 0.000041083 -0.001745808 0.000000072 -0.000009006 0.000146569 0.000115737 0.000004895 0.000147529 -0.000117623 0.000004318 -0.000018158 0.000289372 0.000008536 -0.000018183 -0.000289371 0.000009112 137.0681032 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000009590 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.0681032 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27231.inp" -scrdir="/scratch/" chk=000009590-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 000009590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 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 (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| 0.002134 0.000703 0.008323 0.002849 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.436129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.9759594131 108 256 108 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.0681032 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.352700 0.000000 6.352702 2.284998 0.000000 5.643539 1.293101 1.293102 0.000000 4.160702 2.380514 2.380515 1.482836 0.000000 3.691654 2.773010 3.653579 2.494783 1.414141 0.000000 3.691653 3.653579 2.773012 2.494783 1.414140 2.476611 0.000000 2.412808 4.180167 4.810240 3.782328 2.430454 1.407692 2.849774 0.000000 2.412809 4.810239 4.180169 3.782327 2.430453 2.849773 1.407691 2.479038 0.000000 1.399660 4.982227 4.982228 4.243879 2.761043 2.419081 2.419082 1.409209 1.409211 0.000000 4.595662 2.424812 3.973517 2.689714 2.171023 1.092981 3.454660 2.188738 3.942228 3.425835 0.000000 4.595663 3.973520 2.424816 2.689717 2.171026 3.454663 1.092984 3.942231 2.188739 3.425838 4.336601 0.000000 2.638225 4.861180 5.792695 4.679783 3.435872 2.188624 3.942907 1.093584 3.458744 2.173836 2.553868 5.035576 0.000000 2.638224 5.792695 4.861184 4.679783 3.435872 3.942907 2.188624 3.458743 1.093584 2.173836 5.035573 2.553869 4.343210 0.000000 C6H4FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.0681032 AuxInfo=1/0/N:8,9,6,7,10,5,1,4,2,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:14FO1O1NC3C3C3C3C3C3HHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 3.7598389 0.7719239 0.6404389 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= 2346 NPrTT= 12468 LenC2= 2223 LenP2D= 8317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.07D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -535.106271030364 -535.199090091765 -0.092819061401 -535.352132030965 -0.153041939200 -535.364256451882 -0.012124420917 -535.371735302154 -0.007478850273 -535.372488928342 -0.000753626188 -535.372660596683 -0.000171668341 -535.372663039430 -0.000002442747 -535.372597636804 0.000065402626 -535.372594263698 0.000003373106 -535.372597799684 -0.000003535986 -535.372597886587 -0.000000086903 -535.372597901725 -0.000000015138 -535.372597902421 -0.000000000696 -535.372597902492 -0.000000000072 -535.372597902493 0.000000000000 -535.372597902504 -0.000000000011 -535.372597903 17 5.330085234643e+02 -2.221465279545e+03 6.701081987646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18316536. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18306204. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 3.74D+02 1.60D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 5.30D+02 6.40D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 9.38D-01 1.57D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 1.03D-03 5.55D-03. 39 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 1.49D-07 8.59D-05. 10 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 1.92D-11 7.58D-07. 2 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 9.68D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.896 0.000 88.561 -0.029 0.002 30.268 257.980 0.000 246.053 -0.099 0.005 42.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.600S 2017-04-16T18:51:28.000+02:00 -24.30721 -18.81050 -18.81049 -14.22164 -10.03173 -9.99216 -9.96060 -9.96057 -9.95671 -9.95669 -1.13830 -1.11845 -0.96357 -0.83859 -0.75817 -0.73253 -0.65586 -0.60804 -0.56225 -0.52226 -0.49334 -0.48132 -0.47861 -0.44321 -0.44221 -0.42815 -0.42551 -0.40387 -0.37555 -0.35594 -0.33920 -0.28216 -0.27403 -0.26691 -0.26545 -0.24837 -0.14899 -0.08607 -0.06061 0.02189 0.04770 0.06128 0.09806 0.11524 0.11854 0.13221 0.14559 0.17529 0.18317 0.19520 0.22757 0.23420 0.26987 0.29511 0.29846 0.29984 0.30880 0.31513 0.33390 0.35489 0.36158 0.36649 0.36680 0.38464 0.40434 0.43890 0.44495 0.44796 0.50588 0.51351 0.52625 0.56283 0.57784 0.59609 0.61681 0.66348 0.66849 0.67248 0.72125 0.79977 0.81591 0.86045 0.86280 0.86568 0.91211 0.91989 0.93509 0.95297 1.00522 1.09870 1.15838 1.18126 1.28023 1.34851 1.40651 1.52790 1.73242 1.90507 22.19812 22.45140 22.51968 22.56596 22.63353 22.71444 31.33018 41.43577 41.54315 52.95851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N C C C C C C H H H H -0.183441 -0.205032 -0.205032 0.024007 0.383015 -0.310077 -0.310076 -0.326212 -0.326212 0.330536 0.293444 0.293443 0.270818 0.270818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O O N C C C C C C -0.183441 -0.205032 -0.205032 0.024007 0.383015 -0.016633 -0.016633 -0.055395 -0.055394 0.330536 0.00000 -1.28732947e+00 -7.07506513e-08 6.50652739e-03 1.17896150e+02 2.71677050e-05 8.85609407e+01 -2.92528617e-02 2.44743934e-03 3.02682554e+01 -3.1724 -0.0007 -0.0005 0.0004 6.7716 27.8906 74.6154 110.8970 214.1798 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 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 74.4915 110.8891 214.1691 298.6935 343.2701 378.0420 415.4355 488.6418 508.3293 590.3734 619.9005 660.1718 727.3040 748.8149 814.7667 822.6228 856.5615 975.5411 981.3728 997.8329 1090.0578 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