Gaussian 09 GINC-KIMIK2028 CBGUSER 000009796 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.0705064 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31725.inp" -scrdir="/scratch/" chk=000009796.chk nprocshared=4 mem=7GB #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 000009796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 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 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 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 6 7 11 15 11 6 7 11 8 9 10 12 10 13 14 1.3407 1.3406 1.3612 0.981 1.2351 1.3949 1.3948 1.4548 1.3949 1.3949 1.3949 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 4 5 5 111.8373 120.0001 120.0047 119.9952 120.4869 119.5107 120.0023 120.486 119.5123 120.0017 119.9954 119.9932 120.0114 119.9982 119.9886 120.0132 120.0023 120.0004 119.9973 122.1318 112.4622 125.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 6 6 12 12 7 7 13 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 1 8 1 8 2 9 2 9 3 4 3 4 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 -0.0343 -179.9795 179.9993 -0.0047 0.0242 -179.9798 179.9811 0.0044 -0.0438 179.9795 -30.0615 149.9955 149.9634 -29.9796 -179.999 0.005 0.005 -179.991 -179.9813 0.0178 -0.0044 179.9947 -0.005 -179.9967 179.991 -0.0007 0.0047 179.9965 -179.9944 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2639 LenP2D= 9693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.38D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.01912 0.02155 0.02156 0.02157 0.02157 0.02158 0.02174 0.02200 0.02205 0.02463 0.05835 0.15502 0.16000 0.16002 0.16146 0.20689 0.22218 0.23583 0.24463 0.24990 0.25133 0.25209 0.32954 0.35255 0.35281 0.35410 0.37397 0.40942 0.42597 0.45018 0.46482 0.46552 0.49084 0.51231 0.51894 0.53633 0.57081 0.91904 RFO step: Lambda=-1.76698744D-06. 1 2 3 0.00194950 0.00000403 0.00000000 0.00000354 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.64505 2.64329 2.64078 1.88218 2.35894 2.67651 2.67802 2.82542 2.65377 2.65234 2.66807 2.06498 2.66878 2.06483 2.06704 1.90467 2.01688 2.15509 2.11066 2.07861 2.05182 2.15217 2.06957 2.05867 2.15446 2.06956 2.08520 2.12840 2.06742 2.08636 2.12939 2.10582 2.08877 2.08859 2.14287 1.94387 2.19631 -0.05228 3.10558 3.09913 -0.00453 -0.00678 -3.11044 3.11759 0.01001 -0.05870 3.11691 -0.80731 2.35116 2.37181 -0.75291 -3.10667 0.02728 -0.00247 3.13148 -3.11599 0.01949 -0.00821 3.12727 0.00457 -3.13932 -3.12918 0.01011 0.00051 -3.13878 -3.13481 0.00909 -0.00009 -0.00008 -0.00023 0.00011 0.00071 0.00006 0.00028 0.00052 0.00015 0.00018 0.00013 0.00006 0.00007 0.00006 0.00006 -0.00015 0.00006 -0.00009 0.00003 -0.00015 0.00018 -0.00003 0.00009 -0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00022 -0.00009 -0.00013 0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00028 0.00036 0.00030 0.00026 0.00064 0.00024 0.00048 0.00148 0.00028 0.00032 0.00027 0.00019 0.00027 0.00016 0.00018 -0.00027 -0.00004 -0.00019 0.00022 -0.00063 0.00052 0.00007 -0.00020 0.00015 0.00005 -0.00013 0.00005 0.00008 -0.00019 0.00009 0.00011 0.00024 -0.00014 -0.00010 0.00066 -0.00044 -0.00023 -0.00085 -0.00017 -0.00062 0.00077 -0.00022 0.00117 0.00007 -0.00024 -0.00033 -0.00064 -0.00467 -0.00398 -0.00424 -0.00355 0.00054 0.00054 -0.00084 -0.00084 -0.00049 -0.00019 -0.00019 0.00011 0.00036 0.00007 0.00036 0.00007 0.00013 0.00042 -0.00017 0.00012 -0.00048 -0.00050 -0.00086 0.00000 0.00012 -0.00013 -0.00004 0.00030 0.00001 0.00008 -0.00003 -0.00001 -0.00011 0.00001 -0.00001 -0.00036 0.00055 -0.00036 -0.00019 -0.00011 0.00042 -0.00034 0.00038 0.00008 -0.00045 0.00003 0.00008 -0.00011 0.00010 0.00001 -0.00011 0.00011 -0.00006 -0.00004 0.00026 0.00018 -0.00043 0.00100 0.00030 0.00023 0.00110 -0.00006 0.00081 -0.00034 -0.00065 -0.00007 -0.00037 0.00040 -0.00034 0.00008 -0.00066 0.00020 0.00032 -0.00067 -0.00055 -0.00052 -0.00016 -0.00021 0.00014 -0.00027 0.00027 -0.00039 0.00014 0.00069 0.00015 0.00033 -0.00021 -0.00020 -0.00015 -0.00056 0.00026 0.00076 0.00011 0.00044 0.00178 0.00030 0.00040 0.00024 0.00018 0.00016 0.00017 0.00017 -0.00063 0.00052 -0.00055 0.00003 -0.00074 0.00094 -0.00027 0.00018 0.00023 -0.00040 -0.00011 0.00014 -0.00003 -0.00009 0.00009 0.00000 0.00034 -0.00020 -0.00014 0.00092 -0.00026 -0.00066 0.00015 0.00012 -0.00038 0.00186 -0.00027 0.00197 -0.00027 -0.00089 -0.00040 -0.00101 -0.00427 -0.00432 -0.00416 -0.00421 0.00074 0.00086 -0.00151 -0.00139 -0.00100 -0.00036 -0.00040 0.00025 0.00010 0.00034 -0.00003 0.00021 0.00082 0.00057 0.00015 -0.00009 2.64484 2.64314 2.64022 1.88244 2.35970 2.67662 2.67845 2.82721 2.65406 2.65274 2.66831 2.06516 2.66894 2.06500 2.06721 1.90404 2.01740 2.15454 2.11069 2.07786 2.05276 2.15190 2.06975 2.05890 2.15407 2.06945 2.08534 2.12837 2.06734 2.08645 2.12939 2.10617 2.08857 2.08845 2.14379 1.94361 2.19566 -0.05213 3.10571 3.09874 -0.00266 -0.00706 -3.10846 3.11732 0.00913 -0.05909 3.11590 -0.81158 2.34684 2.36765 -0.75712 -3.10592 0.02815 -0.00397 3.13010 -3.11699 0.01914 -0.00861 3.12752 0.00467 -3.13899 -3.12921 0.01032 0.00133 -3.13820 -3.13466 0.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000707 0.000135 0.009609 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633852e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 6 7 11 15 11 6 7 11 8 9 10 12 10 13 14 1.3997 1.3988 1.3974 0.996 1.2483 1.4163 1.4171 1.4952 1.4043 1.4036 1.4119 1.0927 1.4123 1.0927 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 11 6 6 7 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 4 5 5 109.1295 115.5589 123.4774 120.9317 119.0953 117.5605 123.3102 118.5776 117.9532 123.4417 118.5772 119.4732 121.9481 118.4547 119.5393 122.005 120.6548 119.6775 119.6675 122.7777 111.3756 125.8394 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 6 6 12 12 7 7 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 1 8 1 8 2 9 2 9 3 4 3 4 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 -2.9953 177.9367 177.567 -0.2594 -0.3886 -178.215 178.6249 0.5737 -3.363 178.5857 -46.2552 134.7114 135.895 -43.1384 -177.9988 1.5632 -0.1413 179.4208 -178.533 1.1169 -0.4703 179.1795 0.262 -179.87 -179.2886 0.5793 0.0293 -179.8386 -179.6114 -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 0 154.0705064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.749369 0.000000 2.469574 4.054492 0.000000 3.958207 2.717241 2.273067 0.000000 2.375037 2.374908 2.341502 2.392508 0.000000 1.340693 3.643013 2.748321 3.578262 1.394901 0.000000 3.643066 1.340630 3.579593 2.930824 1.394828 2.415977 0.000000 2.363357 4.130394 4.117625 4.769668 2.416035 1.394863 2.789797 0.000000 4.130405 2.363318 4.713290 4.305247 2.415960 2.789745 1.394859 2.416077 0.000000 3.635497 3.635459 4.928050 5.061121 2.789722 2.415960 2.415982 1.394912 1.394901 0.000000 2.804550 2.804223 1.361211 1.235119 1.454815 2.468167 2.467985 3.747247 3.747105 4.244537 0.000000 2.607982 5.216384 4.772282 5.698253 3.400118 2.153955 3.875789 1.085992 3.400279 2.154192 4.620081 0.000000 5.216395 2.607894 5.668381 4.997365 3.400010 3.875737 2.153902 3.400292 1.085992 2.154201 4.619855 4.297282 0.000000 4.514018 4.513940 5.984642 6.129332 3.875847 3.400234 3.400225 2.154186 2.154142 1.086125 5.330662 2.481165 2.481131 0.000000 3.320627 4.612628 0.981014 2.386881 3.208220 3.708721 4.355321 5.088494 5.577367 5.879532 1.951595 5.726736 6.486098 6.944785 0.000000 1.5057035 1.2090127 0.6881198 -10.02038 -10.01955 -9.95031 -9.94314 -9.93303 -9.93289 -1.15683 -1.15603 -1.03935 -0.95010 -0.82910 -0.74233 -0.71266 -0.63813 -0.59671 -0.57345 -0.52766 -0.49936 -0.48557 -0.46627 -0.44717 -0.44041 -0.42278 -0.41397 -0.40392 -0.39419 -0.36730 -0.35927 -0.33897 -0.33436 -0.32038 -0.28161 -0.26109 -0.24354 -0.23578 -0.09537 -0.05815 -0.01687 0.03471 0.04257 0.08790 0.09833 0.12141 0.12475 0.13316 0.16324 0.18935 0.19906 0.21728 0.23275 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-0.00635 0.12925 -0.04847 0.13740 -0.08143 -0.04411 -0.08221 -0.00379 0.01196 0.03753 -0.05344 -0.06184 -0.00641 0.02768 0.02161 -0.09240 0.00760 -0.01952 0.09969 -0.00545 -0.01604 0.00001 -0.00492 -0.01477 -0.00813 0.02963 -0.08596 0.17518 -0.01718 0.00155 -0.00402 0.00018 -0.00561 -0.10305 0.02400 -0.01639 -0.04479 -0.02064 -0.01697 0.02466 -0.01133 -0.07807 -0.00302 0.01534 0.01014 0.00120 0.03332 0.00242 0.05838 0.00197 -0.04778 -0.04112 -0.00759 0.07747 -0.13318 0.07765 0.02022 0.03334 0.02091 -0.02865 0.18637 0.22472 0.03760 0.05211 -0.02166 -0.16735 -0.22749 -0.28095 0.42664 -0.19459 -0.26540 -0.27786 -0.34415 0.60988 -0.10145 0.12182 0.02822 0.53918 -0.00632 0.22551 -0.22301 -0.13002 0.09424 -0.59903 0.07021 0.08355 0.52422 0.43688 -0.01247 -0.03327 -0.00603 -0.00696 -0.00211 -0.00530 0.00470 0.00451 -0.00085 -0.02595 0.01275 -0.00124 -0.00170 -0.00002 0.00008 0.00044 0.00003 -0.00137 0.00065 0.00088 0.00175 0.00030 0.00044 0.00037 0.00265 0.00035 0.00583 0.00650 -0.01061 -0.01612 -0.00148 0.04791 -0.01833 0.07050 -0.04524 -0.02228 -0.05374 -0.00328 0.00058 0.03029 -0.02019 -0.03277 -0.00601 0.01311 0.01822 -0.06157 0.00737 -0.01910 0.06588 -0.00142 -0.03132 0.00065 0.01452 -0.03792 -0.03685 0.12121 -0.58308 1.25216 -0.31684 0.02279 -0.09563 0.02275 -0.07010 -0.90272 0.11322 0.06204 -0.15673 -0.33244 -0.32184 0.52882 0.04162 -0.37517 -0.01322 0.38428 -0.03272 0.03582 -0.05018 -0.40919 -0.10153 0.29933 -0.09863 -0.19720 -0.09608 0.28795 -0.39209 -0.31878 0.34786 -0.08345 -0.01698 -0.09094 -0.03981 0.04107 0.13101 -0.01914 -0.26615 -0.03211 0.12054 0.98721 -1.20889 0.30832 0.27345 0.20029 0.42091 -0.91718 -0.38208 -0.64191 0.09606 -0.43686 -0.20313 -1.07078 -0.21725 -0.22343 0.28663 -0.45117 -0.01374 0.03588 -0.19544 -0.33568 -0.07258 -0.09718 -0.04360 0.05309 0.00662 0.06104 -0.00539 -0.06256 -0.02834 -0.01205 -0.00522 -0.00384 -0.00612 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13095 0.86131 1.02823 0.90664 1.35665 1.19470 1.38665 0.43233 0.35281 0.48584 1.13095 0.86131 1.02826 0.90670 1.37649 1.17339 1.38713 0.44483 0.34033 0.48528 1.13230 0.85942 0.95244 0.87231 1.06112 1.17720 1.23727 0.25672 0.37779 0.47456 1.13251 0.85916 0.97604 0.85316 1.23476 1.11393 1.03694 0.35910 0.30108 0.35074 1.17414 0.81398 0.75052 0.39948 0.90835 0.92244 0.86331 0.00423 -0.00742 0.26914 1.17440 0.81387 0.78228 0.25319 0.91494 0.78554 0.83199 -0.05355 0.02186 0.16823 1.17440 0.81386 0.78250 0.25856 0.93137 0.76702 0.83235 -0.02358 0.02731 0.16697 1.17429 0.81414 0.75003 0.53114 0.90758 0.95327 0.79572 0.05376 0.14722 0.24944 1.17429 0.81414 0.75055 0.53038 0.90922 0.95136 0.79617 0.06802 0.13669 0.24956 1.17440 0.81414 0.76082 0.49280 0.95746 0.91585 0.74382 0.12708 -0.07566 0.22528 1.17450 0.81392 0.80567 0.17285 0.92241 0.80649 0.76716 0.15114 0.10560 0.14561 0.51292 0.22227 0.51265 0.22114 0.51671 0.23491 0.47608 0.13393 -2.7957 1.4471 -0.7002 3.2250 -48.5497 -65.8924 -62.4962 5.5301 -2.8769 1.7517 10.4298 -6.9130 -3.5168 5.5301 -2.8769 1.7517 4.8836 0.0877 1.2623 -16.2164 20.6528 -10.8961 6.4754 -0.8379 -0.4312 2.0278 -840.8642 -702.2641 -79.4266 72.2997 -35.7601 -1.3625 2.2937 2.6015 2.0807 -268.4101 -200.3877 -128.3720 5.5398 -2.1987 0.1191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0705064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.845984 0.000000 2.793915 4.005839 0.000000 3.989950 2.908252 2.323765 0.000000 2.427592 2.421010 2.389852 2.445267 0.000000 1.399698 3.681736 2.953565 3.625717 1.416350 0.000000 3.686493 1.398770 3.593293 3.071717 1.417146 2.397144 0.000000 2.397951 4.199355 4.310884 4.847118 2.482488 1.404313 2.800941 0.000000 4.202674 2.401477 4.781402 4.439378 2.484062 2.803751 1.403559 2.453808 0.000000 3.686508 3.687838 5.057884 5.164280 2.858050 2.421228 2.419367 1.411882 1.412260 0.000000 2.921820 2.856241 1.397440 1.248300 1.495150 2.564713 2.534170 3.864237 3.844008 4.352640 0.000000 2.605884 5.291836 4.984609 5.747520 3.457635 2.162459 3.893295 1.092742 3.454497 2.195512 4.726540 0.000000 5.295116 2.613602 5.695598 5.128367 3.459217 3.896031 2.162427 3.454746 1.092660 2.196376 4.696573 4.377075 0.000000 4.566887 4.570238 6.124303 6.238066 3.951879 3.414626 3.413038 2.172361 2.172593 1.093829 5.446420 2.531806 2.532898 0.000000 3.600951 4.577425 0.996005 2.402655 3.254231 3.893837 4.385095 5.273620 5.653714 6.011279 1.963950 5.928916 6.521057 7.087478 0.000000 1.4534464 1.1226481 0.6685549 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2631 LenP2D= 9621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.82D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -618.364263189045 -618.282276456342 0.081986732703 -618.478208134329 -0.195931677987 -618.500652729534 -0.022444595205 -618.568400748515 -0.067748018981 -618.570992796397 -0.002592047882 -618.571545607473 -0.000552811075 -618.571581140241 -0.000035532768 -618.571583524546 -0.000002384306 -618.571541941181 0.000041583365 -618.571541835671 0.000000105510 -618.571542081396 -0.000000245724 -618.571542098235 -0.000000016839 -618.571542123445 -0.000000025211 -618.571542124049 -0.000000000603 -618.571542124079 -0.000000000030 -618.571542124069 0.000000000010 -618.571542124 17 6.165880087734e+02 -2.660912952265e+03 8.230318104637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25672196. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09991896e+00 5.69342979e-01 -2.75497053e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 8 8 6 6 6 6 6 6 6 1 1 1 1 0.013556740 0.036664673 0.005446862 0.016055310 -0.034947632 -0.003566230 0.002587618 0.022117646 -0.016079980 0.017190151 -0.022588599 0.010838844 0.016004492 0.003934960 -0.002099611 -0.031721166 -0.024038571 -0.004652424 -0.027267249 0.025195833 0.004741082 -0.006303038 0.016981901 0.001503178 -0.007546166 -0.016104070 -0.001123341 -0.002160095 0.000248776 -0.000075461 0.005554391 -0.004831950 0.003241355 -0.000849731 0.005922599 0.000516171 -0.001113203 -0.005867575 -0.000485131 -0.004984346 0.000185274 -0.000033377 0.010996293 -0.002873265 0.001828063 0.036664673 0.014107963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.582928053606 -618.583896629168 -0.000968575562 -618.583890881642 0.000005747526 -618.583905242831 -0.000014361189 -618.583907115128 -0.000001872297 -618.583903240646 0.000003874482 -618.583903142445 0.000000098201 -618.583903339670 -0.000000197225 -618.583903369399 -0.000000029730 -618.583903386456 -0.000000017056 -618.583903388083 -0.000000001628 -618.583903388114 -0.000000000030 -618.583903388119 -0.000000000005 -618.583903388 13 6.158441810299e+02 -2.632680265245e+03 8.093799981066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670789. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 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 -24.296122 -24.296117 -18.822186 -18.781099 -10.059050 -10.025696 -10.025505 -9.965074 -9.951738 -9.943079 -9.943063 -1.128672 -1.127917 -1.030771 -0.950932 -0.825957 -0.738680 -0.713479 -0.633912 -0.590143 -0.572355 -0.518135 -0.491784 -0.480184 -0.455579 -0.446193 -0.430458 -0.419629 -0.402451 -0.399071 -0.392685 -0.372266 -0.357776 -0.337328 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0.08656 -0.33149 -0.18937 -0.08876 -1.10454 -1.05113 0.16862 -0.29692 -0.10696 -0.23809 0.58529 -0.73145 -0.79545 0.04567 -0.89361 -0.21500 0.17548 -0.57347 -0.60369 -0.02645 -0.36822 -0.04024 0.02524 -0.19064 -0.34034 -0.01928 -0.03367 -0.04728 0.06455 -0.00783 0.05587 -0.00005 -0.05568 -0.02567 -0.01622 -0.00568 -0.00307 -0.00061 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13100 0.86130 1.02852 0.91539 1.35304 1.17355 1.38789 0.45450 0.37119 0.49620 1.13100 0.86130 1.02875 0.91549 1.36310 1.16166 1.38939 0.45842 0.36391 0.49627 1.13239 0.85934 0.95747 0.88990 1.04671 1.19121 1.20151 0.25839 0.41777 0.44405 1.13257 0.85911 0.98073 0.85895 1.23248 1.07531 1.05803 0.36038 0.31416 0.33319 1.17422 0.81403 0.74870 0.43660 0.89313 0.90420 0.85410 -0.02620 -0.05570 0.26148 1.17453 0.81386 0.78181 0.33166 0.90344 0.75114 0.82721 -0.06070 0.00759 0.17978 1.17453 0.81384 0.78117 0.34067 0.91387 0.74043 0.82751 -0.03908 0.01717 0.18141 1.17433 0.81416 0.75071 0.54063 0.89707 0.94831 0.79299 0.06463 0.13986 0.24675 1.17433 0.81416 0.75080 0.54218 0.89885 0.94686 0.79305 0.07615 0.13166 0.24675 1.17443 0.81417 0.76039 0.51074 0.95226 0.90468 0.74047 0.13142 -0.07645 0.22849 1.17460 0.81395 0.80374 0.23411 0.90171 0.78109 0.76661 0.14493 0.12794 0.12338 0.50781 0.22577 0.50776 0.22449 0.51312 0.24077 0.47169 0.13979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O O C C C C C C C H H H H -0.172580 -0.169292 -0.398747 -0.204892 -0.004553 0.289686 0.248462 -0.369439 -0.374780 -0.140589 0.127935 0.266424 0.267749 0.246106 0.388511 0.00000 -1.14427045e+00 4.47255653e-01 -3.33768932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9084 1.1368 -0.8484 3.2359 -47.0020 -66.2423 -64.1686 4.4941 -3.5956 2.1234 12.1356 -7.1047 -5.0310 4.4941 -3.5956 2.1234 6.4970 -3.6795 -0.8958 -16.5161 17.0044 -15.1916 3.9515 -1.3386 -1.3189 2.5861 -866.5772 -706.1227 -105.3198 66.3594 -52.0117 -1.0548 -3.5570 -1.1234 -1.6623 -271.6229 -217.8386 -134.0025 8.2895 -3.1165 2.1927 0 -618.5839034 7.284E-9 2.201E-4 9.0225568,-5.2821388,-3.740418,3.3412847,-2.6732246,1.57872 C01 [X(C7H4F2O2)] -1.1442705 0.4472557 -0.3337689 @ 0.000066270 -0.000148122 0.000025093 -0.000076403 0.000052602 0.000011977 -0.000356713 -0.000042832 0.000020909 0.000248691 -0.000528847 0.000430636 -0.000413746 0.000174767 0.000074469 0.000076198 0.000294021 -0.000172149 0.000160818 -0.000343553 -0.000055973 -0.000092553 -0.000011512 0.000060276 -0.000160040 -0.000006196 -0.000020077 0.000031228 -0.000043150 0.000023230 0.000529884 0.000666940 -0.000460605 -0.000022723 0.000059381 0.000009449 -0.000030717 -0.000053796 -0.000001605 -0.000062281 0.000008828 -0.000002578 0.000102088 -0.000078530 0.000056948 154.0705064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000009796 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4F2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0705064 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13831.inp" -scrdir="/scratch/" chk=000009796-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 000009796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 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 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| 0.000670 0.000220 0.007387 0.001880 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.948352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.8721924545 118 280 118 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0705064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.845984 0.000000 2.793915 4.005839 0.000000 3.989950 2.908252 2.323765 0.000000 2.427591 2.421010 2.389852 2.445268 0.000000 1.399699 3.681735 2.953565 3.625717 1.416349 0.000000 3.686493 1.398770 3.593293 3.071717 1.417146 2.397143 0.000000 2.397951 4.199355 4.310884 4.847118 2.482487 1.404313 2.800941 0.000000 4.202674 2.401476 4.781402 4.439378 2.484062 2.803751 1.403559 2.453808 0.000000 3.686508 3.687837 5.057885 5.164280 2.858050 2.421228 2.419367 1.411882 1.412260 0.000000 2.921820 2.856240 1.397441 1.248299 1.495150 2.564713 2.534170 3.864238 3.844008 4.352640 0.000000 2.605885 5.291836 4.984610 5.747521 3.457635 2.162460 3.893295 1.092743 3.454497 2.195512 4.726541 0.000000 5.295115 2.613602 5.695598 5.128367 3.459217 3.896030 2.162427 3.454745 1.092659 2.196376 4.696573 4.377075 0.000000 4.566887 4.570237 6.124303 6.238066 3.951879 3.414626 3.413038 2.172361 2.172593 1.093829 5.446420 2.531806 2.532897 0.000000 3.600951 4.577424 0.996004 2.402655 3.254231 3.893837 4.385094 5.273619 5.653714 6.011279 1.963950 5.928916 6.521057 7.087478 0.000000 C7H4F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0705064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15FFOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 1.4534466 1.1226480 0.6685549 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= 2775 NPrTT= 14778 LenC2= 2631 LenP2D= 9621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.82D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -618.382542204398 -618.269607815530 0.112934388867 -618.482123701598 -0.212515886068 -618.501044285246 -0.018920583648 -618.579299713568 -0.078255428322 -618.583123108811 -0.003823395243 -618.583851708803 -0.000728599992 -618.583896212590 -0.000044503787 -618.583899394784 -0.000003182194 -618.583911376903 -0.000011982119 -618.583911008222 0.000000368681 -618.583911505173 -0.000000496951 -618.583911501787 0.000000003387 -618.583911528360 -0.000000026573 -618.583911528916 -0.000000000556 -618.583911528953 -0.000000000037 -618.583911528951 0.000000000002 -618.583911529 17 6.158441322383e+02 -2.632680184565e+03 8.093799483433e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25671217. IVT= 62196 IEndB= 62196 NGot= 4160749568 MDV= 4136036642 LenX= 4136036642 LenY= 4136022277 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25660454. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.50D-15 2.08D-09 XBig12= 2.20D+02 8.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.50D-15 2.08D-09 XBig12= 6.66D+01 1.70D+00. 45 vectors produced by pass 2 Test12= 6.50D-15 2.08D-09 XBig12= 5.48D-01 1.01D-01. 45 vectors produced by pass 3 Test12= 6.50D-15 2.08D-09 XBig12= 4.36D-04 3.77D-03. 41 vectors produced by pass 4 Test12= 6.50D-15 2.08D-09 XBig12= 9.87D-08 3.24D-05. 11 vectors produced by pass 5 Test12= 6.50D-15 2.08D-09 XBig12= 1.02D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 2.08D-09 XBig12= 2.03D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 234 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.023 1.262 88.567 -1.273 -2.542 38.826 203.945 8.463 201.402 -8.404 -13.504 66.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT269.500S 2017-04-17T05:19:40.000+02:00 -24.29612 -24.29612 -18.82219 -18.78110 -10.05905 -10.02570 -10.02551 -9.96508 -9.95174 -9.94308 -9.94306 -1.12867 -1.12792 -1.03077 -0.95093 -0.82596 -0.73868 -0.71348 -0.63391 -0.59014 -0.57236 -0.51814 -0.49178 -0.48018 -0.45558 -0.44619 -0.43046 -0.41963 -0.40245 -0.39907 -0.39268 -0.37227 -0.35778 -0.33733 -0.33389 -0.33117 -0.28626 -0.26622 -0.24817 -0.24507 -0.10145 -0.06585 -0.04057 0.00687 0.03278 0.06637 0.07132 0.11094 0.11843 0.12306 0.13372 0.17490 0.19019 0.21087 0.23325 0.23915 0.24966 0.26908 0.27244 0.30791 0.31160 0.32271 0.33033 0.33605 0.35279 0.35770 0.36737 0.37612 0.38934 0.39498 0.41877 0.42671 0.47540 0.49240 0.49470 0.52822 0.53959 0.57362 0.59476 0.60423 0.63590 0.66310 0.69110 0.70007 0.75431 0.80735 0.82925 0.86565 0.88115 0.89343 0.91520 0.93899 0.94859 0.96047 0.99874 1.00938 1.04615 1.07451 1.11043 1.12332 1.14544 1.20425 1.38460 1.54363 1.67951 1.87617 1.94640 22.19403 22.46631 22.50447 22.50829 22.60080 22.61919 22.72643 41.43042 41.52064 52.95436 52.98406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O O C C C C C C C H H H H -0.172575 -0.169291 -0.398732 -0.204880 -0.004584 0.289702 0.248477 -0.369422 -0.374794 -0.140607 0.127916 0.266420 0.267749 0.246113 0.388509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F O O C C C C C C C -0.172575 -0.169291 -0.010224 -0.204880 -0.004584 0.289702 0.248477 -0.103002 -0.107045 0.105506 0.127916 0.00000 -1.13312687e+00 -4.66893088e-01 3.44710478e-01 1.09022532e+02 1.26177768e+00 8.85667670e+01 -1.27325736e+00 -2.54221287e+00 3.88255958e+01 -9.3437 -7.4956 -0.0008 -0.0008 -0.0007 4.7142 47.6480 91.6467 167.1984 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 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 47.6348 91.6464 167.1977 216.2609 229.7827 275.9319 367.3599 385.8692 462.0520 496.0453 530.1500 565.4514 578.9688 591.9686 652.4988 686.0685 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