Gaussian 09 GINC-KIMIK2022 CBGUSER 000068023 EM64L-G09RevD.01 1-Jun-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 119.0727032 0 1 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24751.inp" -scrdir="/scratch/" chk=000068023.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 000068023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 6 7 7 9 8 9 4 5 9 6 10 7 11 8 12 8 13 14 1.3393 1.2341 1.3948 1.3949 1.4544 1.3949 1.087 1.3949 1.0868 1.3948 1.086 1.3948 1.086 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 9 6 10 10 7 11 11 8 12 12 8 13 13 6 7 7 3 14 14 120.0073 119.9878 120.0049 119.9949 120.8767 119.1284 119.9937 121.2825 118.7237 119.9994 120.0252 119.9754 119.999 120.0357 119.9653 120.0099 119.9844 120.0057 123.0875 120.2404 116.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 10 6 10 7 11 7 11 2 14 2 14 8 12 8 12 8 13 8 13 1 7 1 7 1 6 1 6 0.0095 -179.9846 179.9357 -0.0584 -0.0047 179.9798 -179.931 0.0536 179.9778 0.0261 -0.096 179.9524 -0.0095 179.9858 179.9847 -0.02 0.0 179.9973 -179.985 0.0123 179.9709 0.0047 -0.0243 -179.9905 -179.9662 0.0 0.0365 -179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2080 NPrTT= 10935 LenC2= 2001 LenP2D= 7611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.61D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01369 0.01914 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.07271 0.13966 0.15955 0.16000 0.16001 0.16097 0.19709 0.22005 0.22828 0.23170 0.24956 0.25019 0.33261 0.35111 0.35168 0.35249 0.35293 0.38063 0.39953 0.42353 0.43504 0.46354 0.46580 0.46753 0.50165 0.86878 RFO step: Lambda=-4.24240635D-07. 1 2 0.00026267 0.00000009 0.00000872 0.00000872 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 2.65337 2.38096 2.68397 2.68833 2.80408 2.66350 2.07238 2.65715 2.06944 2.65917 2.06614 2.66478 2.06653 2.11630 2.09215 2.08620 2.10484 2.10427 2.08891 2.09000 2.10077 2.06704 2.11537 2.05598 2.13251 2.09470 2.06010 2.13109 2.09199 2.06567 2.06442 2.15310 2.17549 2.10577 2.00192 -0.00001 -3.14158 3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 3.14097 0.00064 -0.00063 -3.14096 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00002 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14159 0.00029 0.00016 0.00010 0.00015 0.00015 0.00012 0.00004 0.00011 0.00003 0.00009 0.00006 0.00010 0.00006 0.00008 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00032 0.00024 0.00026 0.00020 0.00006 0.00013 0.00001 0.00012 0.00007 0.00005 0.00009 0.00005 0.00021 -0.00002 -0.00015 0.00017 0.00008 -0.00021 0.00013 0.00007 -0.00051 0.00043 -0.00032 0.00034 -0.00002 -0.00031 0.00032 -0.00001 -0.00025 -0.00025 0.00050 -0.00006 0.00025 -0.00030 0.00001 0.00000 0.00005 0.00004 -0.00001 0.00001 -0.00005 -0.00003 0.00060 -0.00060 0.00064 -0.00056 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00024 -0.00009 -0.00001 0.00009 0.00015 0.00018 -0.00001 0.00018 -0.00002 0.00006 0.00008 0.00008 0.00009 0.00003 0.00014 0.00017 -0.00031 -0.00009 0.00020 -0.00011 -0.00008 0.00038 -0.00029 0.00003 -0.00019 0.00017 -0.00001 -0.00007 0.00008 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00093 0.00023 0.00023 0.00035 0.00035 0.00024 0.00012 0.00019 0.00010 0.00013 0.00012 0.00017 0.00014 0.00024 0.00012 0.00002 -0.00014 -0.00002 -0.00001 0.00003 -0.00001 -0.00013 0.00014 -0.00030 0.00015 0.00015 -0.00032 0.00025 0.00007 -0.00023 -0.00029 0.00052 -0.00003 0.00031 -0.00028 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00062 -0.00062 0.00063 -0.00061 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.65430 2.38119 2.68420 2.68868 2.80443 2.66374 2.07250 2.65734 2.06954 2.65930 2.06626 2.66494 2.06667 2.11654 2.09227 2.08622 2.10470 2.10426 2.08890 2.09003 2.10076 2.06691 2.11551 2.05568 2.13266 2.09485 2.05978 2.13134 2.09206 2.06544 2.06413 2.15362 2.17546 2.10608 2.00164 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00002 0.00000 -3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000063 0.000580 0.000263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.908939e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 5 6 6 7 7 9 8 9 4 5 9 6 10 7 11 8 12 8 13 14 1.4041 1.26 1.4203 1.4226 1.4839 1.4095 1.0967 1.4061 1.0951 1.4072 1.0934 1.4101 1.0936 1.1199 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 9 6 10 10 7 11 11 8 12 12 8 13 13 6 7 7 3 14 14 119.8714 119.5303 120.5982 120.566 119.6858 119.7481 120.3652 118.4329 121.2019 117.7989 122.1838 120.0174 118.035 122.1027 119.8623 118.3541 118.2825 123.3635 124.6464 120.6519 114.7017 -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 = 0.0001|-DE/DX = 0.0|-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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 10 6 10 7 11 7 11 2 14 2 14 8 12 8 12 8 13 8 13 1 7 1 7 1 6 1 -0.0007 -179.9995 -180.0008 0.0003 0.0006 179.9997 180.0008 -0.0002 179.9642 0.0364 -0.036 -179.9638 0.0006 -179.9996 179.9995 -0.0008 -0.0005 -180.0001 -179.9995 0.0009 179.9992 -0.0005 -0.0006 179.9997 -179.9993 0.0004 0.0003 -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 0 119.0727032 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.341949 0.000000 4.128920 2.366011 0.000000 3.638088 3.606820 1.394828 0.000000 3.637893 2.831016 1.394897 2.416061 0.000000 2.368098 4.778879 2.415920 1.394908 2.789777 0.000000 2.367815 4.224134 2.415955 2.789780 1.394895 2.415962 0.000000 1.339315 5.025332 2.789605 2.415955 2.415959 1.394805 1.394828 0.000000 5.583302 1.234121 1.454383 2.467517 2.467789 3.746628 3.746799 4.243987 0.000000 4.510301 3.931628 2.164059 1.086960 3.406905 2.145538 3.876649 3.395033 2.699423 0.000000 4.505798 2.564520 2.168261 3.409415 1.086833 3.876415 2.141050 3.392103 2.706814 4.318693 0.000000 2.616429 5.728816 3.400214 2.154315 3.875745 1.085968 3.399892 2.153693 4.619771 2.467420 4.962364 0.000000 2.615806 4.892783 3.400363 3.875785 2.154446 3.399854 1.086005 2.153637 4.620156 4.962643 2.460836 4.296330 0.000000 6.157929 2.027753 2.184730 2.656100 3.438102 4.047810 4.598932 4.840610 1.103292 2.420096 3.797333 4.730102 5.554252 0.000000 5.1104207 0.9771535 0.8203047 -9.93348 -9.93246 -9.93196 -9.92985 -1.15853 -0.97337 -0.82011 -0.72373 -0.71507 -0.61011 -0.59253 -0.53927 -0.51400 -0.47721 -0.44856 -0.43226 -0.42345 -0.40749 -0.38825 -0.37829 -0.36609 -0.35583 -0.33009 -0.32169 -0.26091 -0.24607 -0.21258 -0.10627 -0.06560 -0.01137 0.05664 0.09200 0.09777 0.11800 0.13205 0.13698 0.14689 0.16709 0.19021 0.21336 0.23741 0.23850 0.27539 0.28446 0.29103 0.30667 0.31624 0.33995 0.35421 0.35796 0.35814 0.36969 0.38065 0.39608 0.40570 0.40987 0.42376 0.45736 0.47161 0.47551 0.52530 0.54386 0.61709 0.62605 0.64246 0.66453 0.70019 0.71708 0.76859 0.83027 0.86008 0.87944 0.88255 0.92034 0.93510 0.94570 0.98569 1.02810 1.10697 1.11135 1.17097 1.20788 1.30947 1.43248 1.65548 1.92320 22.22390 22.45654 22.53065 22.54143 22.62628 22.66671 22.76390 41.52223 52.97027 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 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 -24.30492 -18.76596 -10.01401 -9.98692 -9.93864 -9.93348 -9.93246 -9.93196 -9.92985 -1.15853 -0.97337 -0.82011 -0.72373 -0.71507 -0.61011 -0.59253 -0.53927 -0.51400 -0.47721 -0.44856 -0.43226 -0.42345 -0.40749 -0.38825 -0.37829 -0.36609 -0.35583 -0.33009 -0.32169 -0.26091 -0.24607 -0.21258 -0.10627 -0.06560 -0.01137 0.05664 0.09200 0.09777 0.11800 0.13205 0.13698 0.14689 0.16709 0.19021 0.21336 0.23741 0.23850 0.27539 0.28446 0.29103 0.30667 0.31624 0.33995 0.35421 0.35796 0.35814 0.36969 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-0.11096 0.00003 0.00004 0.03606 -0.00021 0.00002 -0.00007 -0.51691 0.00009 0.34665 0.42073 0.40285 -0.40601 -0.62606 -0.30824 0.51321 0.75262 -0.01624 -0.64894 0.00065 -0.89835 -1.18243 0.00068 -1.00996 1.41957 1.33256 -0.01615 -0.17473 -0.00309 -1.76950 -0.16119 -0.64273 -0.01002 -0.33698 -1.01270 -0.00250 -0.30443 -0.34256 -0.25122 -2.16005 1.29104 2.19370 -1.49346 -0.87493 0.00066 1.14769 0.03418 0.36663 -0.00056 0.53627 0.29600 -0.89644 -0.67849 1.44267 -0.49850 -2.66717 0.69565 1.92803 -1.70046 -1.94322 2.60949 0.34781 0.05016 -0.08443 0.08155 -0.10288 -0.11208 0.02883 0.01073 0.06165 0.00901 -0.01415 -0.00001 -0.00024 -0.00014 -0.00022 -0.00023 -0.00024 -0.00017 -0.00016 -0.00021 0.00013 0.03159 0.00843 0.03169 0.00130 0.09280 -0.01087 0.12955 0.06440 -0.11096 0.14229 0.00002 -0.02499 -0.00633 -0.08350 0.00003 0.04734 0.06659 0.00003 -0.02156 0.00003 -0.00008 0.16379 -0.00010 -0.00003 0.00006 0.01987 -0.00009 -0.07185 -0.02899 -0.02209 -0.04298 -0.05288 0.03658 -0.07320 0.07365 0.00183 0.07823 -0.00019 -0.10761 0.11748 -0.00005 -0.01600 0.01888 0.03250 -0.00040 -0.00159 -0.00013 0.07104 -0.05588 -0.10250 -0.00162 -0.07317 0.00780 0.00011 -0.05333 -0.14149 0.01955 0.08125 0.00438 0.06664 -0.00285 -0.01891 -0.00003 0.11253 0.20870 -0.18301 0.00047 -0.27364 0.14925 -0.07481 -0.01520 -0.31042 -0.06755 0.40901 0.86459 -0.39990 -0.89734 -0.21031 -0.02170 0.41064 0.01465 0.02519 0.00733 0.00299 -0.00577 -0.00459 -0.00431 0.00494 0.02031 0.00050 -0.00006 0.00109 0.00084 0.00251 0.00142 0.00091 -0.00048 0.00149 -0.00024 0.00175 -0.01493 -0.00543 0.01152 0.00010 0.01682 0.00125 0.03130 0.00923 -0.01908 0.07338 0.00003 0.00177 -0.00298 -0.11645 0.00015 0.04499 0.10877 0.00010 -0.04490 0.00005 -0.00015 0.29479 -0.00035 -0.00002 0.00040 -0.04947 -0.00088 -0.43186 -0.70934 -0.00172 -0.26320 -0.48094 -0.10427 -0.29605 0.86472 0.00379 0.20027 -0.00138 -1.43238 1.40694 -0.00109 -0.07138 0.56834 0.20460 0.00458 0.61319 -0.00002 0.88971 -0.31580 -0.55252 -0.00738 -0.02974 1.55345 0.00900 -1.67219 -1.59143 -0.28028 0.37303 0.04782 0.52500 -0.67320 0.90812 0.00565 1.60184 -0.34663 1.05061 -0.00259 1.06211 -1.37001 0.27281 -0.01578 1.11105 0.76542 -1.47774 -1.51298 1.10918 1.77430 1.14312 -0.06447 -1.74748 0.03883 -0.09002 -0.02989 -0.05903 0.06534 0.05857 0.08499 -0.00515 -0.12684 0.00354 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13093 0.86135 1.02583 0.90552 1.12347 1.43091 1.38783 0.31470 0.48412 0.49295 1.13251 0.85918 0.97735 0.85238 1.24613 1.19536 0.93590 0.34795 0.30285 0.34368 1.17429 0.81396 0.76116 0.37643 0.92490 0.92893 0.79689 -0.12831 -0.28662 0.22435 1.17437 0.81403 0.75626 0.53547 0.92733 0.95394 0.74204 0.08572 0.12876 0.23210 1.17437 0.81401 0.75757 0.54423 0.93467 0.95620 0.73029 0.09794 0.11755 0.20352 1.17431 0.81415 0.75183 0.52139 0.93801 0.92604 0.78694 0.08341 0.11851 0.24798 1.17432 0.81413 0.75218 0.52967 0.92882 0.93892 0.78117 0.04314 0.14762 0.25032 1.17445 0.81399 0.78763 0.25601 0.71316 0.98508 0.82313 0.02063 -0.07824 0.18016 1.17456 0.81392 0.79646 0.46791 0.92114 0.93411 0.66954 0.10949 0.15798 0.17119 0.51713 0.23465 0.51236 0.20431 0.51370 0.22465 0.51357 0.22296 0.51943 0.30485 1.7205 1.7645 0.0014 2.4645 -65.3711 -42.7641 -52.5309 -4.4915 -0.0013 -0.0001 -11.8157 10.7913 1.0244 -4.4915 -0.0013 -0.0001 34.9984 -1.3505 -0.0034 5.6896 19.7145 0.0038 0.9341 -1.7462 0.0009 -0.0019 -1385.2900 -278.3371 -53.0818 -40.2446 0.0037 -1.1843 -0.0069 0.0050 -0.0053 -226.9445 -196.0282 -69.2452 0.0008 0.0009 0.9622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.0727032 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.482208 0.000000 4.192178 2.432089 0.000000 3.690905 3.684367 1.420295 0.000000 3.691327 2.930312 1.422604 2.460427 0.000000 2.414199 4.883750 2.457607 1.409463 2.845657 0.000000 2.415846 4.334199 2.454238 2.840846 1.406101 2.480155 0.000000 1.404105 5.100524 2.788075 2.411779 2.414433 1.407174 1.410139 0.000000 5.675983 1.259951 1.483855 2.509299 2.524802 3.808066 3.814049 4.271879 0.000000 4.582339 3.975341 2.182348 1.096654 3.452433 2.173279 3.937463 3.411424 2.715936 0.000000 4.594436 2.615970 2.169461 3.441832 1.095100 3.940348 2.184442 3.421684 2.717546 4.341494 0.000000 2.636852 5.849867 3.461416 2.196276 3.938518 1.093352 3.458935 2.171382 4.703328 2.536110 5.033403 0.000000 2.635729 5.038239 3.458827 3.933873 2.192564 3.457544 1.093562 2.172560 4.714133 5.030527 2.554605 4.339962 0.000000 6.221049 2.068910 2.201111 2.660871 3.491013 4.068442 4.654458 4.841837 1.119900 2.391129 3.818490 4.774664 5.636286 0.000000 4.9446189 0.9425865 0.7916712 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= 98 98 98 98 98 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= 2080 NPrTT= 10935 LenC2= 1999 LenP2D= 7574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.41D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -444.117647055137 -444.080383414431 0.037263640707 -444.224531681066 -0.144148266635 -444.242230143768 -0.017698462702 -444.255757680045 -0.013527536277 -444.257460897535 -0.001703217490 -444.257630214587 -0.000169317052 -444.257634549946 -0.000004335359 -444.257635676891 -0.000001126945 -444.257661451857 -0.000025774966 -444.257661509453 -0.000000057596 -444.257661527036 -0.000000017583 -444.257661560021 -0.000000032985 -444.257661566305 -0.000000006284 -444.257661566611 -0.000000000306 -444.257661566616 -0.000000000006 -444.257661566619 -0.000000000003 -444.257661567 17 4.427383608632e+02 -1.834304709195e+03 5.504959338293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13729014. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76892376e-01 6.94222727e-01 5.34495527e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 8 6 6 6 6 6 6 6 1 1 1 1 1 0.045742628 -0.005520498 0.000021430 -0.029795737 -0.029028607 0.000028357 -0.006607163 0.004615439 0.000102654 0.006489092 0.008920493 0.000003813 0.009092274 -0.015668685 0.000000990 0.009082010 0.015343549 -0.000005612 0.002230692 -0.015639386 0.000001045 -0.040209768 0.006529433 -0.000054175 0.006146367 0.016371706 -0.000130736 -0.003640135 0.005257057 -0.000001623 -0.006768827 -0.001231054 -0.000005119 0.005225034 0.003918026 0.000003905 0.003902232 -0.005108700 -0.000002067 -0.000888699 0.011241228 0.000037136 0.045742628 0.013093307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.265158675007 -444.265378329284 -0.000219654276 -444.265360161870 0.000018167413 -444.265400204184 -0.000040042314 -444.265400149857 0.000000054328 -444.265400579130 -0.000000429273 -444.265400641847 -0.000000062717 -444.265400643205 -0.000000001358 -444.265400643263 -0.000000000058 -444.265400643274 -0.000000000010 -444.265400643270 0.000000000004 -444.265400643 11 4.421548944349e+02 -1.820216329976e+03 5.438341594509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728611. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -24.294944 -18.771792 -10.018028 -9.995348 -9.947458 -9.942780 -9.941683 -9.941298 -9.940750 -1.124690 -0.961651 -0.815562 -0.720506 -0.715510 -0.607219 -0.590647 -0.537886 -0.502263 -0.468889 -0.444841 -0.422656 -0.413531 -0.412826 -0.387428 -0.371113 -0.365894 -0.353727 -0.327463 -0.324079 -0.263764 -0.247674 -0.216512 -0.113463 -0.072285 -0.022268 0.032151 0.079114 0.090574 0.107067 0.123384 0.130894 0.137395 0.155148 0.183770 0.200684 0.223702 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13099 0.86131 1.02706 0.91603 1.10001 1.42595 1.38933 0.34216 0.49457 0.50476 1.13257 0.85912 0.98038 0.86291 1.22333 1.19454 0.93629 0.34644 0.31845 0.34967 1.17437 0.81402 0.75820 0.41701 0.90932 0.91398 0.78817 -0.12206 -0.27049 0.23010 1.17442 0.81406 0.75637 0.55250 0.91800 0.94522 0.73534 0.07641 0.12216 0.23701 1.17442 0.81403 0.75774 0.55919 0.92889 0.94524 0.72390 0.09421 0.11090 0.20917 1.17434 0.81417 0.75217 0.53591 0.93073 0.91930 0.78255 0.08679 0.10734 0.24575 1.17435 0.81415 0.75248 0.54372 0.92070 0.93271 0.77758 0.05030 0.13402 0.24739 1.17458 0.81397 0.78810 0.31943 0.68241 0.97258 0.81462 0.01461 -0.10315 0.19078 1.17463 0.81396 0.79500 0.48756 0.90331 0.92584 0.65876 0.10543 0.15314 0.17883 0.51263 0.24501 0.50843 0.21232 0.50845 0.22763 0.50824 0.22694 0.51174 0.32008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O C C C C C C C H H H H H -0.192175 -0.203713 0.387385 -0.331473 -0.317681 -0.349064 -0.347412 0.332075 -0.196479 0.242365 0.279249 0.263921 0.264820 0.168181 0.00000 6.08445454e-01 7.03429775e-01 2.49169503e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5465 1.7879 0.0006 2.3640 -67.1638 -42.3663 -52.9642 -4.3463 -0.0012 0.0002 -12.9991 11.7985 1.2006 -4.3463 -0.0012 0.0002 35.3238 -0.9535 -0.0170 6.4903 20.3634 0.0009 1.1247 -1.6584 -0.0047 0.0010 -1460.2056 -285.1813 -53.9142 -39.3244 0.0263 -1.9898 -0.0092 0.0324 -0.0134 -232.2842 -204.3202 -71.2094 -0.0070 0.0100 1.0454 0 -444.2654006 3.13E-9 8.716E-5 -9.6644848,8.7719031,0.8925817,-3.231388,-0.000876,0.0001658 C01 [X(C7H5F1O1)] 0.6084455 0.7034298 0.0002492 @ 0.000291240 -0.000033722 0.000000721 -0.000087391 -0.000138022 0.000046922 0.000053066 0.000085605 0.000038190 -0.000051640 0.000038188 0.000004798 -0.000051684 -0.000083071 0.000004576 0.000117240 0.000056913 -0.000003413 0.000075575 -0.000100274 -0.000002864 -0.000311032 0.000057470 -0.000000139 -0.000085032 0.000014409 -0.000134438 -0.000010492 0.000039784 0.000000596 -0.000009438 -0.000030431 -0.000000730 0.000020540 0.000056230 -0.000000511 0.000028241 -0.000052882 -0.000000210 0.000020808 0.000089801 0.000046504 119.0727032 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068023 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H5FO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.0727032 0 1 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21894.inp" -scrdir="/scratch/" chk=000068023-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 000068023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000087 0.000648 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.262957e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 389.9618469511 100 236 100 32 32 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 0 119.0727032 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.482209 0.000000 4.192178 2.432090 0.000000 3.690905 3.684367 1.420295 0.000000 3.691328 2.930312 1.422603 2.460426 0.000000 2.414200 4.883751 2.457607 1.409463 2.845657 0.000000 2.415847 4.334199 2.454237 2.840846 1.406101 2.480155 0.000000 1.404106 5.100525 2.788074 2.411779 2.414433 1.407174 1.410140 0.000000 5.675983 1.259951 1.483856 2.509299 2.524802 3.808067 3.814049 4.271879 0.000000 4.582339 3.975341 2.182348 1.096654 3.452433 2.173279 3.937462 3.411424 2.715936 0.000000 4.594436 2.615971 2.169461 3.441832 1.095099 3.940348 2.184442 3.421684 2.717546 4.341493 0.000000 2.636853 5.849867 3.461416 2.196276 3.938518 1.093351 3.458935 2.171382 4.703328 2.536109 5.033403 0.000000 2.635728 5.038239 3.458827 3.933873 2.192565 3.457544 1.093562 2.172560 4.714134 5.030527 2.554605 4.339962 0.000000 6.221050 2.068910 2.201111 2.660871 3.491014 4.068442 4.654458 4.841838 1.119900 2.391130 3.818490 4.774664 5.636286 0.000000 C7H5FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.0727032 AuxInfo=1/0/N:4,5,6,7,9,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14FO1C3C3C3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s2s3;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;; 4.9446187 0.9425863 0.7916711 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= 2080 NPrTT= 10935 LenC2= 1999 LenP2D= 7574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.41D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -444.133489642373 -444.074707911174 0.058781731198 -444.233442210219 -0.158734299045 -444.254120917450 -0.020678707231 -444.263462026417 -0.009341108967 -444.265174432740 -0.001712406322 -444.265359153014 -0.000184720275 -444.265362712507 -0.000003559493 -444.265363580656 -0.000000868149 -444.265401823150 -0.000038242494 -444.265401856009 -0.000000032860 -444.265401900512 -0.000000044503 -444.265401934223 -0.000000033711 -444.265401945129 -0.000000010906 -444.265401945513 -0.000000000384 -444.265401945526 -0.000000000013 -444.265401945529 -0.000000000003 -444.265401946 17 4.421548942107e+02 -1.820216291615e+03 5.438341485075e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13728975. IVT= 50142 IEndB= 50142 NGot= 4160749568 MDV= 4147945652 LenX= 4147945652 LenY= 4147935211 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= 5050 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13720362. 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= 5050 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= 4.84D-15 2.22D-09 XBig12= 3.55D+02 1.58D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.84D-15 2.22D-09 XBig12= 1.04D+02 2.46D+00. 42 vectors produced by pass 2 Test12= 4.84D-15 2.22D-09 XBig12= 5.71D-01 1.01D-01. 42 vectors produced by pass 3 Test12= 4.84D-15 2.22D-09 XBig12= 6.55D-04 3.26D-03. 34 vectors produced by pass 4 Test12= 4.84D-15 2.22D-09 XBig12= 1.20D-07 5.97D-05. 8 vectors produced by pass 5 Test12= 4.84D-15 2.22D-09 XBig12= 1.02D-11 8.48D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 2.22D-09 XBig12= 3.62D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 211 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.867 1.747 80.799 -0.004 0.004 30.477 260.228 16.393 170.635 -0.005 0.016 42.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.700S Thu Jun 1 17:12:41 2017 -24.29494 -18.77179 -10.01803 -9.99535 -9.94746 -9.94278 -9.94168 -9.94130 -9.94075 -1.12469 -0.96165 -0.81556 -0.72051 -0.71551 -0.60722 -0.59065 -0.53789 -0.50226 -0.46889 -0.44484 -0.42266 -0.41353 -0.41283 -0.38743 -0.37111 -0.36589 -0.35373 -0.32746 -0.32408 -0.26376 -0.24767 -0.21651 -0.11346 -0.07228 -0.02227 0.03215 0.07911 0.09057 0.10707 0.12339 0.13089 0.13740 0.15515 0.18377 0.20069 0.22370 0.23725 0.27392 0.27693 0.28384 0.30186 0.30582 0.33167 0.33612 0.35212 0.35895 0.36622 0.37107 0.38761 0.39822 0.40534 0.41019 0.43099 0.46686 0.46938 0.51629 0.52376 0.59365 0.60751 0.63397 0.65796 0.68907 0.71178 0.76970 0.81627 0.85802 0.87232 0.88112 0.91109 0.92887 0.94505 0.97918 1.02043 1.08058 1.10049 1.16482 1.20111 1.30768 1.41629 1.65462 1.90677 22.21882 22.44291 22.51645 22.53488 22.60551 22.65546 22.73531 41.51620 52.96824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O C C C C C C C H H H H H -0.192178 -0.203714 0.387398 -0.331469 -0.317696 -0.349074 -0.347407 0.332081 -0.196475 0.242364 0.279250 0.263922 0.264819 0.168180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O C C C C C C C -0.192178 -0.203714 0.387398 -0.089105 -0.038447 -0.085152 -0.082589 0.332081 -0.028296 0.00000 6.03482417e-01 7.07693631e-01 2.49095038e-04 1.15866625e+02 1.74729370e+00 8.07992045e+01 -4.35963930e-03 4.23213214e-03 3.04774845e+01 -12.2969 -8.5884 -0.0011 -0.0011 -0.0009 10.2408 98.6682 188.8030 191.0427 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 98.6616 188.8010 191.0426 329.3014 365.7702 403.1168 418.0552 502.7859 584.9131 624.7390 716.4516 752.5365 822.8573 834.6571 841.0478 948.0644 979.2515 1000.4950 1002.1175 1102.7120 1153.9892 1193.0701 1218.7051 1287.6756 1364.3716 1407.7440 1413.4552 1490.2607 1584.1114 1605.6245 1625.4322 2875.7516 3133.4263 3155.2844 3179.1459 3181.3403 9.6445 3.2845 7.9569 3.7970 8.8069 6.4402 2.9148 2.6723 7.3473 7.2363 3.5133 5.4831 1.2903 5.6424 1.4311 1.3636 1.4021 1.6911 2.7053 1.2940 1.3062 2.1469 4.3667 1.2876 2.1157 2.8060 2.7789 2.6789 8.3238 6.2502 7.0523 1.0851 1.0901 1.0894 1.0959 1.0966 0.0553 0.0690 0.1711 0.2426 0.6942 0.6166 0.3001 0.3980 1.4810 1.6640 1.0625 1.8295 0.5147 2.3159 0.5964 0.7221 0.7922 0.9974 1.6007 0.9270 1.0248 1.8005 3.8212 1.2579 2.3204 3.2764 3.2710 3.5053 12.3067 9.4937 10.9779 5.2872 6.3062 6.3904 6.5261 6.5391 6.3693 5.0465 9.4596 6.1948 2.0143 5.2765 0.7069 22.9646 29.4368 1.5500 0.0107 1.9674 21.0143 37.6775 68.0642 1.7473 0.7102 7.1804 4.9515 12.6391 57.8952 1.8676 139.7938 9.2160 4.8684 9.8907 18.5322 38.8135 126.0243 154.9536 79.1486 116.7952 6.8044 0.2391 2.0050 3.6034 9 8 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.35 0.00 0.00 0.46 0.00 0.00 -0.26 0.00 0.00 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