Gaussian 09 GINC-KIMIK2132 CBGUSER 000094954 EM64L-G09RevD.01 21-Jun-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 206.07401279999988 0 1 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14126.inp" -scrdir="/scratch/" chk=000094954.chk nprocshared=8 mem=31GB #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 000094954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 8 9 9 10 11 13 13 14 11 12 12 12 7 7 10 9 11 12 10 15 13 14 14 16 17 1.3405 1.3659 1.3659 1.3649 1.2548 1.2547 1.4199 1.395 1.3948 1.4914 1.3949 1.0871 1.3949 1.3948 1.3949 1.087 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|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 5 5 6 9 9 11 8 8 10 7 7 9 1 1 8 2 2 2 3 3 4 10 10 14 11 11 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 10 10 11 12 12 10 15 15 9 13 13 8 14 14 3 4 8 4 8 8 14 16 16 13 17 17 122.0293 118.9801 118.9906 119.9984 119.8823 120.1193 119.9992 119.1004 120.9003 120.0166 119.989 119.9944 120.4327 119.5605 120.0068 105.1021 105.5578 113.626 105.5609 113.592 112.6267 120.0028 122.0299 117.9673 119.9985 119.9637 120.0378 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 5 5 6 6 11 11 12 12 9 9 12 12 9 9 9 11 11 11 8 8 15 15 7 7 9 9 1 1 8 8 10 10 16 16 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 9 13 9 13 10 15 10 15 1 14 1 14 2 3 4 2 3 4 7 13 7 13 14 16 14 16 13 17 13 17 11 17 11 17 179.9962 0.0053 -0.0261 179.9829 0.0 179.9939 -179.9898 0.0041 179.9809 0.0142 -0.0293 -179.996 0.0086 120.0977 -119.9573 -179.9812 -59.8921 60.0529 179.9996 -0.0095 0.0058 179.9967 179.9957 -0.0011 0.0047 -179.9921 -179.9859 0.0208 -0.019 179.9878 0.0095 -179.9973 -179.9936 -0.0003 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 88 102 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= 4095 NPrTT= 22039 LenC2= 3707 LenP2D= 13181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.30D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01428 0.01633 0.01943 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.09787 0.10815 0.10913 0.14019 0.15933 0.16001 0.19086 0.22421 0.23788 0.24841 0.24987 0.25000 0.25000 0.25000 0.25025 0.25325 0.30269 0.34647 0.35142 0.35251 0.36226 0.37871 0.41813 0.42479 0.42887 0.46438 0.46498 0.47005 0.48615 0.51859 0.52064 0.53214 0.69939 0.81482 RFO step: Lambda=-9.11531464D-07. 1 2 0.00036081 0.00000009 0.00000583 0.00000583 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.63196 2.66669 2.67326 2.67344 2.43789 2.43655 2.80769 2.66062 2.67578 2.84867 2.66199 2.06481 2.66773 2.65517 2.65883 2.06490 2.06522 2.17429 2.05243 2.05647 2.06745 2.10837 2.10737 2.07598 2.11517 2.09204 2.07128 2.07565 2.13626 2.07759 2.06616 2.13943 1.86260 1.86252 1.95039 1.85953 1.96106 1.96098 2.07289 2.08591 2.12439 2.07436 2.08377 2.12505 -3.14150 0.00009 -0.00027 3.14132 0.00002 -3.14157 3.14149 -0.00010 3.14153 -0.00005 0.00006 -3.14152 0.00057 2.09384 -2.09253 -3.14115 -1.04788 1.04893 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14152 0.00002 0.00005 -3.14159 -0.00003 -3.14157 3.14156 0.00001 0.00019 -0.00003 -0.00012 -0.00015 -0.00039 -0.00042 0.00032 0.00012 -0.00001 0.00014 -0.00004 0.00003 0.00005 0.00005 0.00001 0.00002 0.00001 0.00009 -0.00006 -0.00004 -0.00007 -0.00002 0.00009 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 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 0.00024 -0.00014 -0.00030 -0.00034 -0.00045 -0.00051 0.00023 0.00028 -0.00024 -0.00034 -0.00011 -0.00014 -0.00014 -0.00009 0.00004 -0.00007 -0.00008 0.00011 0.00002 -0.00004 -0.00027 0.00006 0.00020 -0.00001 -0.00001 0.00002 -0.00002 -0.00012 0.00014 -0.00018 -0.00016 0.00034 -0.00004 0.00002 0.00015 -0.00013 0.00003 -0.00004 -0.00007 0.00005 0.00002 -0.00014 -0.00003 0.00017 -0.00018 -0.00018 0.00019 0.00018 -0.00003 0.00001 0.00003 0.00007 0.00002 0.00001 -0.00004 -0.00005 -0.00006 0.00001 -0.00017 0.00000 0.00007 -0.00011 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00036 0.00007 0.00001 -0.00004 -0.00023 -0.00025 0.00086 0.00007 0.00012 0.00057 -0.00008 0.00023 0.00019 0.00015 0.00000 0.00011 0.00009 0.00042 -0.00028 -0.00014 -0.00016 -0.00016 0.00032 0.00013 -0.00030 0.00017 -0.00006 0.00007 -0.00002 0.00010 -0.00021 0.00011 -0.00018 -0.00018 -0.00041 0.00049 0.00012 0.00017 -0.00001 0.00021 -0.00021 -0.00006 0.00001 0.00005 -0.00002 0.00000 0.00002 0.00004 0.00003 -0.00005 0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00005 -0.00013 -0.00056 0.00027 -0.00015 -0.00059 0.00025 -0.00003 -0.00005 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00006 -0.00002 0.00005 0.00000 0.00004 -0.00001 0.00060 -0.00008 -0.00030 -0.00038 -0.00068 -0.00076 0.00110 0.00035 -0.00012 0.00024 -0.00019 0.00009 0.00005 0.00006 0.00004 0.00004 0.00001 0.00050 -0.00029 -0.00021 -0.00043 -0.00009 0.00052 0.00012 -0.00031 0.00019 -0.00008 -0.00005 0.00013 -0.00008 -0.00037 0.00045 -0.00022 -0.00016 -0.00026 0.00036 0.00015 0.00013 -0.00007 0.00026 -0.00018 -0.00020 -0.00002 0.00022 -0.00019 -0.00018 0.00021 0.00022 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00019 -0.00056 0.00011 -0.00015 -0.00052 0.00014 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00000 2.63256 2.66661 2.67296 2.67306 2.43720 2.43580 2.80878 2.66096 2.67565 2.84891 2.66181 2.06490 2.66778 2.65524 2.65887 2.06494 2.06523 2.17479 2.05213 2.05627 2.06702 2.10827 2.10789 2.07610 2.11486 2.09222 2.07120 2.07560 2.13639 2.07751 2.06579 2.13988 1.86238 1.86236 1.95012 1.85989 1.96121 1.96111 2.07282 2.08616 2.12421 2.07416 2.08375 2.12527 3.14150 -0.00009 -0.00006 3.14154 0.00002 3.14158 3.14152 -0.00010 3.14153 -0.00002 0.00002 -3.14152 0.00038 2.09328 -2.09242 -3.14130 -1.04840 1.04908 3.14159 -0.00001 0.00003 -3.14157 3.14158 0.00000 0.00000 -3.14159 -3.14154 0.00004 0.00000 3.14159 0.00001 -3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000087 0.001677 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.323201e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 8 9 9 10 11 13 13 14 11 12 12 12 7 7 10 9 11 12 10 15 13 14 14 16 17 1.3928 1.4112 1.4146 1.4147 1.2901 1.2894 1.4858 1.4079 1.416 1.5075 1.4087 1.0927 1.4117 1.4051 1.407 1.0927 1.0929 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = 0.0001|-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 5 5 6 9 9 11 8 8 10 7 7 9 1 1 8 2 2 2 3 3 4 10 10 14 11 11 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 10 10 11 12 12 10 15 15 9 13 13 8 14 14 3 4 8 4 8 8 14 16 16 13 17 17 124.5775 117.5953 117.8272 118.4563 120.8004 120.7433 118.9449 121.1902 119.8648 118.6753 118.9261 122.3986 119.0373 118.3821 122.5805 106.7192 106.7146 111.7489 106.5434 112.3605 112.3559 118.7677 119.5137 121.7186 118.852 119.3914 121.7566 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 5 6 6 11 11 12 12 9 9 12 12 9 9 9 11 11 11 8 8 15 15 7 7 9 9 1 1 8 8 10 10 16 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 9 13 9 13 10 15 10 15 1 14 1 14 2 3 4 2 3 4 7 13 7 13 14 16 14 16 13 17 13 17 11 17 11 180.0053 0.0052 -0.0156 179.9843 0.0012 180.0015 179.994 -0.0057 179.9962 -0.0029 0.0034 -179.9957 0.0328 119.968 -119.8932 -179.9746 -60.0393 60.0994 180.0001 0.0002 -0.0003 -180.0001 180.0001 0.0006 0.0 -179.9996 -179.996 0.0013 0.0031 180.0004 -0.0016 -179.9988 179.998 -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 0 206.07401279999988 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.179367 0.000000 2.922998 2.168769 0.000000 2.909952 2.174574 2.174611 0.000000 6.253225 6.202905 6.897381 6.880450 0.000000 6.257328 4.762061 5.990881 5.978567 2.195217 0.000000 5.550179 4.981277 5.829990 5.814558 1.254806 1.254749 0.000000 2.374115 2.392263 2.391792 2.377755 4.721604 4.122321 3.714441 0.000000 3.642500 2.734168 3.466710 3.453196 3.570005 2.728109 2.437974 1.394978 0.000000 4.130254 4.128958 4.647455 4.631000 2.305918 2.305994 1.419929 2.416121 1.394929 0.000000 1.340506 3.679917 3.000645 2.984011 4.940976 4.941427 4.209704 1.394765 2.415969 2.789775 0.000000 2.825363 1.365909 1.365899 1.364914 6.050259 5.062548 4.936267 1.491432 2.498689 3.781005 2.501487 0.000000 3.635678 4.986652 4.988115 4.969421 2.727332 3.569754 2.437588 2.789719 2.415971 1.394873 2.415925 4.281150 0.000000 2.363704 4.807643 4.310905 4.292306 4.121516 4.721615 3.714161 2.415882 2.789743 2.416076 1.394760 3.782714 1.394932 0.000000 4.515954 2.348716 3.682583 3.673467 3.927715 2.439912 2.680018 2.145453 1.087146 2.164553 3.395020 2.688762 3.407177 3.876791 0.000000 4.494339 6.052286 6.042043 6.022739 2.460154 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0.07385 0.00050 0.00465 0.03354 -0.00074 0.00087 -0.09667 -0.00017 -0.00005 -0.00001 -0.01645 0.00315 0.00004 0.00016 0.00004 -0.49991 0.01631 -0.23572 0.29577 -0.38947 -0.61384 0.02557 0.29258 0.43348 -0.50764 -0.58553 -0.25719 0.72770 0.00308 -0.13728 1.22317 0.12934 -0.00316 -0.36565 -0.01604 0.80882 1.37773 1.62709 -0.00249 -0.30579 -0.02269 0.07429 0.94282 -0.56798 0.03538 -0.00453 -1.31339 -1.03820 -0.01348 -1.09094 1.37532 0.01649 0.86428 -0.51152 1.65402 1.97055 -0.99885 -1.71999 -0.09626 -0.65868 0.00656 -0.31733 -0.01752 0.00382 0.75347 -0.02001 -0.39034 0.49930 0.19905 -0.36150 -1.34509 0.11258 -1.76851 0.14755 -0.37466 -0.34745 1.02241 -1.26996 -1.16670 -0.07265 2.59748 1.54237 -0.93249 -2.13277 -0.58875 2.75704 -0.21148 -0.55634 -0.03163 0.30989 -0.08374 -0.45572 -0.06233 0.00963 -0.09648 -0.15548 0.02564 0.00355 0.07353 -0.07383 -0.01026 -0.06517 -0.00061 0.01810 -0.02383 0.04681 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13095 0.86130 1.02897 0.90730 1.18695 1.36388 1.38465 0.34087 0.43873 0.48254 1.13098 0.86125 1.02967 0.90161 1.41509 1.10717 1.41206 0.49074 0.29824 0.49662 1.13099 0.86125 1.03022 0.90424 1.30083 1.40813 1.22228 0.41503 0.49180 0.37064 1.13099 0.86125 1.03019 0.90405 1.30684 1.40622 1.21867 0.41786 0.49107 0.36802 1.13268 0.85887 0.98698 0.92192 1.04230 1.23643 1.03829 0.25447 0.35825 0.35824 1.13268 0.85886 0.98741 0.92130 1.38258 0.89651 1.03747 0.44133 0.17001 0.35698 1.15951 0.83051 0.89709 0.58416 1.01234 0.97728 0.98525 0.14495 0.07895 0.30500 1.17418 0.81401 0.75244 0.40071 0.91222 0.90793 0.85507 -0.10547 -0.09754 0.25840 1.17433 0.81394 0.75379 0.60292 0.90956 0.99200 0.73132 0.12411 0.20297 0.18688 1.17425 0.81396 0.76875 0.29359 0.84015 0.93101 0.86242 -0.09931 -0.23938 0.21693 1.17443 0.81382 0.78762 0.26364 0.78489 0.92128 0.81969 0.04057 -0.02817 0.16159 1.17468 0.81382 0.82029 0.25275 0.86596 0.77384 0.72212 0.10738 0.10009 0.07225 1.17437 0.81402 0.75997 0.55098 0.96714 0.92808 0.72746 0.14060 0.08235 0.19376 1.17431 0.81411 0.75294 0.53500 0.90628 0.96362 0.78099 -0.01573 0.16163 0.24060 0.50314 0.16890 0.50768 0.18959 0.50997 0.21076 -0.2195 -3.4285 -0.0075 3.4356 -100.1882 -74.2320 -77.0330 -5.8670 0.0013 0.0130 -16.3705 9.5857 6.7848 -5.8670 0.0013 0.0130 -62.1653 -27.7630 -0.0061 -1.5874 -17.3585 0.0442 1.4776 3.1417 0.0072 -0.0332 -2592.9973 -787.0671 -137.0519 -42.7161 -0.2238 -36.5392 0.0256 0.0663 -0.0565 -547.7885 -392.6898 -165.3987 0.1060 -0.0789 9.3923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.07401279999988 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.258770 0.000000 2.947152 2.267395 0.000000 2.948140 2.267405 2.267667 0.000000 6.343168 6.293419 7.009310 7.008749 0.000000 6.349270 4.788743 6.079969 6.079238 2.283587 0.000000 5.642924 5.042854 5.930752 5.930092 1.290074 1.289369 0.000000 2.420579 2.416652 2.428190 2.428204 4.801871 4.172769 3.779698 0.000000 3.696350 2.753137 3.522575 3.522085 3.643404 2.765247 2.490064 1.407938 0.000000 4.157160 4.161794 4.691849 4.691412 2.376458 2.378758 1.485765 2.426181 1.408666 0.000000 1.392772 3.738254 3.045027 3.045470 4.980948 4.984050 4.250169 1.415961 2.426329 2.764404 0.000000 2.863640 1.411150 1.414626 1.414723 6.156995 5.132149 5.025176 1.507451 2.535398 3.817993 2.541579 0.000000 3.685254 5.063440 5.057403 5.057273 2.767708 3.649674 2.495875 2.846743 2.471488 1.411700 2.421099 4.354029 0.000000 2.403009 4.889991 4.367588 4.367842 4.174093 4.803881 3.781763 2.474221 2.843939 2.425764 1.405058 3.848426 1.406993 0.000000 4.598220 2.398881 3.789077 3.788326 3.969422 2.422155 2.689361 2.183936 1.092651 2.170510 3.430035 2.769207 3.452101 3.936263 0.000000 4.586656 6.118375 6.122431 6.122268 2.421156 3.971068 2.691422 3.938923 3.449154 2.169496 3.426233 5.446337 1.092699 2.188655 4.334598 0.000000 2.617752 5.856317 5.066530 5.066961 4.858344 5.787874 4.681120 3.451587 3.936274 3.432006 2.162349 4.703854 2.189192 1.092868 5.028778 2.556667 0.000000 1.1699043 0.4350825 0.3378523 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= 144 144 144 144 144 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 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= 4095 NPrTT= 22039 LenC2= 3689 LenP2D= 13077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.75D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -871.772201234880 -871.887169727114 -0.114968492233 -872.076859849794 -0.189690122681 -872.080855912617 -0.003996062823 -872.079689214382 0.001166698236 -872.090533235578 -0.010844021196 -872.094361598167 -0.003828362589 -872.094401319808 -0.000039721642 -872.094407739441 -0.000006419633 -872.094388262011 0.000019477430 -872.094388330505 -0.000000068494 -872.094388403429 -0.000000072925 -872.094388471733 -0.000000068304 -872.094388473422 -0.000000001689 -872.094388476778 -0.000000003356 -872.094388476862 -0.000000000084 -872.094388476864 -0.000000000002 -872.094388476868 -0.000000000004 -872.094388477 18 8.695070501998e+02 -3.896936496197e+03 1.234797329846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.63529118e-02 -1.34888608e+00 -2.95460803e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 -0.033924363 -0.017981015 -0.000074140 0.015417641 0.038257357 0.000553561 -0.019632186 -0.013587921 -0.036886863 -0.020656582 -0.012659014 0.037713520 0.036709097 -0.034917373 -0.000001546 -0.007421757 0.050090255 0.000032710 0.006159394 0.004278530 -0.000029493 -0.002257203 0.010452258 -0.001161587 -0.003538153 0.010766625 -0.000083399 -0.024775916 -0.012109834 0.000092262 0.029815096 0.006070015 0.000053881 0.011824908 -0.005202014 -0.000171074 0.004556819 -0.016118147 -0.000016733 0.000460081 -0.008600410 0.000009527 0.002850321 0.003864184 -0.000028923 0.006284026 0.002378350 -0.000001375 -0.001871224 -0.004981847 -0.000000326 0.050090255 0.017064769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.109702131369 -872.110724122608 -0.001021991239 -872.110698797434 0.000025325175 -872.110743423214 -0.000044625781 -872.110742282800 0.000001140415 -872.110741830598 0.000000452202 -872.110745797115 -0.000003966518 -872.110710926284 0.000034870831 -872.110711091975 -0.000000165691 -872.110711069572 0.000000022403 -872.110711097082 -0.000000027510 -872.110711099902 -0.000000002820 -872.110711100077 -0.000000000175 -872.110711100141 -0.000000000064 -872.110711100159 -0.000000000018 -872.110711100 15 8.684575834993e+02 -3.861133647556e+03 1.217722418823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 -24.331065 -24.330216 -24.324417 -24.324387 -18.827490 -18.827405 -14.239031 -10.183749 -10.060150 -10.013479 -9.998886 -9.985678 -9.983255 -9.978194 -1.213774 -1.164336 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-0.38147 0.56309 -0.00020 0.15499 -0.15387 -0.35733 -0.07070 0.01646 -0.08930 -0.14332 0.04860 0.01190 0.08027 -0.07862 -0.00913 0.06243 -0.00001 0.01184 -0.02874 0.03560 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.50020 1.13105 0.86122 1.03266 0.91368 1.30562 1.40035 1.19884 0.42910 0.49478 0.38111 1.13105 0.86122 1.03266 0.91368 1.30613 1.40025 1.19840 0.42942 0.49475 0.38090 1.13277 0.85880 0.99317 0.93083 1.04230 1.20467 1.03532 0.26905 0.35893 0.36636 1.13278 0.85880 0.99376 0.93009 1.37601 0.87158 1.03422 0.44822 0.17742 0.36451 1.15966 0.83047 0.89446 0.64576 0.98964 0.95665 0.96401 0.15016 0.07570 0.31117 1.17423 0.81405 0.75166 0.42329 0.90073 0.89781 0.84945 -0.11311 -0.11884 0.25981 1.17437 0.81396 0.75432 0.60846 0.90035 0.98741 0.72856 0.11403 0.18849 0.19119 1.17437 0.81399 0.76715 0.35535 0.81462 0.91633 0.84995 -0.10332 -0.23621 0.22433 1.17453 0.81383 0.78548 0.32804 0.76355 0.90364 0.81441 0.03126 -0.04407 0.17155 1.17485 0.81378 0.81380 0.33175 0.84178 0.74840 0.70094 0.10312 0.09717 0.06980 1.17441 0.81404 0.75989 0.56487 0.96446 0.91694 0.72431 0.13426 0.07285 0.19803 1.17434 0.81413 0.75311 0.54825 0.89792 0.95987 0.77692 -0.00669 0.15064 0.23862 0.49937 0.17510 0.50359 0.19513 0.50546 0.21431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F O O N C C C C C C C H H H -0.151181 -0.156115 -0.148410 -0.148469 -0.192222 -0.187389 0.022325 0.160912 -0.461127 0.423435 0.257781 0.304603 -0.324077 -0.307109 0.325535 0.301282 0.280228 0.00000 8.92987237e-02 -1.28618186e+00 -1.36509843e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2270 -3.2691 -0.0035 3.2770 -100.2879 -74.3065 -77.6378 -6.1424 0.0072 0.0060 -16.2105 9.7709 6.4396 -6.1424 0.0072 0.0060 -56.8240 -28.0756 -0.0204 0.1572 -16.2676 0.0021 1.7471 3.2034 -0.0379 0.0109 -2658.1600 -811.2140 -143.9750 -45.0572 0.6434 -36.1777 -0.2627 0.5476 -0.3689 -564.5665 -406.7109 -171.6558 -0.1220 0.1375 9.3836 0 -872.1107111 6.777E-9 1.66E-4 -12.0521033,7.2644158,4.7876875,-4.56673,0.0053564,0.0044789 C01 [X(C7H3F4N1O2)] 0.0892987 -1.2861819 -0.0013651 @ -0.000161844 -0.000098603 0.000000032 0.000003138 -0.000019357 -0.000002530 0.000085734 0.000066059 0.000073351 0.000102242 0.000065205 -0.000098992 -0.000354277 0.000154319 0.000016771 -0.000046990 -0.000435936 0.000016544 0.000692431 0.000401022 -0.000046908 -0.000101490 -0.000089981 0.000001477 0.000196021 -0.000064459 0.000001580 -0.000313949 -0.000085979 0.000011067 0.000215408 0.000189099 -0.000001006 -0.000277729 0.000019099 0.000027864 0.000007394 0.000025539 0.000001442 0.000013792 -0.000091795 0.000001530 -0.000027137 0.000033214 -0.000001048 -0.000014363 -0.000054488 -0.000000692 -0.000018382 -0.000012960 -0.000000480 206.07401279999988 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000094954 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H3F4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.07401279999988 0 1 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6726.inp" -scrdir="/scratch/" chk=000094954-Freq.chk nprocshared=8 mem=31GB #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 000094954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000693 0.000166 0.001462 0.000504 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.030260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.8429060157 146 348 146 52 52 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 0 206.07401279999988 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.258771 0.000000 2.947152 2.267396 0.000000 2.948140 2.267405 2.267667 0.000000 6.343168 6.293418 7.009310 7.008748 0.000000 6.349270 4.788742 6.079970 6.079238 2.283587 0.000000 5.642924 5.042855 5.930753 5.930092 1.290073 1.289369 0.000000 2.420578 2.416652 2.428191 2.428204 4.801871 4.172768 3.779698 0.000000 3.696349 2.753137 3.522575 3.522084 3.643404 2.765247 2.490065 1.407938 0.000000 4.157161 4.161794 4.691850 4.691412 2.376457 2.378758 1.485765 2.426181 1.408666 0.000000 1.392772 3.738254 3.045027 3.045470 4.980948 4.984050 4.250169 1.415960 2.426329 2.764404 0.000000 2.863640 1.411151 1.414627 1.414722 6.156994 5.132148 5.025176 1.507451 2.535398 3.817993 2.541578 0.000000 3.685253 5.063441 5.057404 5.057272 2.767708 3.649674 2.495875 2.846743 2.471489 1.411700 2.421100 4.354029 0.000000 2.403008 4.889991 4.367589 4.367842 4.174093 4.803882 3.781763 2.474221 2.843939 2.425764 1.405058 3.848426 1.406993 0.000000 4.598220 2.398881 3.789077 3.788326 3.969421 2.422155 2.689361 2.183936 1.092651 2.170509 3.430034 2.769207 3.452101 3.936263 0.000000 4.586655 6.118375 6.122431 6.122267 2.421156 3.971069 2.691423 3.938922 3.449155 2.169496 3.426233 5.446336 1.092698 2.188655 4.334598 0.000000 2.617752 5.856317 5.066530 5.066961 4.858344 5.787874 4.681120 3.451587 3.936274 3.432007 2.162349 4.703853 2.189192 1.092867 5.028777 2.556666 0.000000 C7H3F4NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.07401279999988 AuxInfo=1/0/N:13,14,9,10,8,11,12,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17FFFFO1O1NC3C3C3C3CC3C3HHH/rB:;;;;;s5s6;;s8;s7s9;s1s8;s2s3s4s8;s10;s11s13;s9;s13;s14;/rC:;;;;;;;;;;;;;;;;; 1.1699041 0.4350826 0.3378523 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= 4095 NPrTT= 22039 LenC2= 3689 LenP2D= 13077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.75D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -871.763447311272 -871.882203532581 -0.118756221309 -872.087919219636 -0.205715687055 -872.084582041445 0.003337178190 -872.051132357202 0.033449684243 -872.108213313832 -0.057080956630 -872.110629949287 -0.002416635455 -872.110730585818 -0.000100636531 -872.110742874279 -0.000012288460 -872.110744780310 -0.000001906031 -872.110704017148 0.000040763161 -872.110704102769 -0.000000085621 -872.110703870086 0.000000232683 -872.110704146846 -0.000000276760 -872.110704212409 -0.000000065563 -872.110704212769 -0.000000000360 -872.110704212830 -0.000000000060 -872.110704212852 -0.000000000023 -872.110704213 18 8.684576046793e+02 -3.861133631169e+03 1.217722416261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255546. IVT= 84812 IEndB= 84812 NGot= 4160749568 MDV= 4103082211 LenX= 4103082211 LenY= 4103060454 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= 10731 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= 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176101. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.05D-15 1.85D-09 XBig12= 3.57D+02 1.26D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.05D-15 1.85D-09 XBig12= 2.33D+02 4.57D+00. 51 vectors produced by pass 2 Test12= 9.05D-15 1.85D-09 XBig12= 7.43D-01 1.10D-01. 51 vectors produced by pass 3 Test12= 9.05D-15 1.85D-09 XBig12= 9.85D-04 3.87D-03. 51 vectors produced by pass 4 Test12= 9.05D-15 1.85D-09 XBig12= 3.76D-07 9.84D-05. 18 vectors produced by pass 5 Test12= 9.05D-15 1.85D-09 XBig12= 7.50D-11 1.32D-06. 3 vectors produced by pass 6 Test12= 9.05D-15 1.85D-09 XBig12= 1.87D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.292 5.712 105.147 -0.001 0.001 42.149 274.446 -2.319 268.285 -0.005 0.010 66.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.100S 2017-06-21T01:37:08.000+02:00 -24.33106 -24.33022 -24.32442 -24.32439 -18.82749 -18.82740 -14.23903 -10.18375 -10.06015 -10.01348 -9.99888 -9.98568 -9.98325 -9.97819 -1.21377 -1.16434 -1.13827 -1.13761 -1.13285 -0.98283 -0.86779 -0.79143 -0.76950 -0.68734 -0.67650 -0.62415 -0.59101 -0.54985 -0.54408 -0.53977 -0.51750 -0.50766 -0.50040 -0.49678 -0.46096 -0.45732 -0.45123 -0.43103 -0.41273 -0.41148 -0.40165 -0.38605 -0.38276 -0.38166 -0.37530 -0.36502 -0.35724 -0.30542 -0.29293 -0.28875 -0.28315 -0.26511 -0.16621 -0.11905 -0.08609 -0.00821 0.00701 0.01320 0.02477 0.03650 0.08259 0.08962 0.10729 0.12066 0.13214 0.13495 0.16779 0.17890 0.19516 0.21103 0.22081 0.23197 0.25417 0.26058 0.27949 0.28159 0.29352 0.30880 0.33077 0.33095 0.33296 0.34483 0.34533 0.35733 0.37622 0.39200 0.41240 0.43832 0.45117 0.45751 0.51018 0.51237 0.51366 0.54603 0.56685 0.57465 0.62175 0.64826 0.64947 0.68653 0.70758 0.73505 0.73738 0.75028 0.78568 0.81159 0.81738 0.86110 0.87725 0.90443 0.91350 0.91894 0.93781 0.94341 0.98663 1.01548 1.02931 1.04672 1.07959 1.08367 1.14444 1.15765 1.19504 1.28675 1.33980 1.38192 1.51864 1.73032 1.76413 1.82909 1.91011 2.17807 22.14562 22.36473 22.46359 22.50801 22.56990 22.62616 22.70449 31.31568 41.42102 41.53164 52.88140 52.91108 52.94165 53.04245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F O O N C C C C C C C H H H -0.151183 -0.156117 -0.148410 -0.148468 -0.192224 -0.187389 0.022322 0.160967 -0.461170 0.423441 0.257783 0.304591 -0.324079 -0.307113 0.325541 0.301279 0.280228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F O O N C C C C C C C -0.151183 -0.156117 -0.148410 -0.148468 -0.192224 -0.187389 0.022322 0.160967 -0.135629 0.423441 0.257783 0.304591 -0.022800 -0.026884 0.00000 -9.92718665e-02 1.28545106e+00 -9.38949989e-05 1.29292413e+02 5.71155319e+00 1.05146884e+02 -6.59080055e-04 1.47690292e-03 4.21488498e+01 -9.3208 -6.6740 -4.5053 0.0008 0.0009 0.0012 37.1964 57.7085 112.5867 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 37.1584 57.6662 112.5866 120.2766 124.8332 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