Gaussian 09 GINC-KIMIK2154 CBGUSER 000006922 EM64L-G09RevD.01 14-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 155.0768096 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16265.inp" -scrdir="/scratch/" chk=000006922.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 6 7 7 9 9 10 10 11 8 8 8 6 16 17 6 7 8 9 10 12 11 13 11 14 15 1.3649 1.3649 1.3639 1.4121 1.0107 1.0116 1.3949 1.3949 1.4941 1.3949 1.3948 1.0865 1.3949 1.0871 1.3949 1.0861 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|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 6 6 16 6 6 7 4 4 5 5 5 10 1 1 1 2 2 3 6 6 11 7 7 11 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 16 17 17 7 8 8 5 9 9 10 12 12 2 3 5 3 5 5 11 13 13 11 14 14 10 15 15 120.6741 119.7762 119.5494 120.0028 121.1416 118.8556 120.7891 119.2142 119.9967 120.0006 121.2611 118.7383 105.2273 105.6679 113.5287 105.6709 113.4856 112.5242 120.0006 120.7609 119.2386 120.0002 120.0201 119.9797 119.9992 120.0072 119.9935 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 16 16 17 17 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 9 5 9 4 9 4 9 10 12 10 12 1 2 3 1 2 3 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 15 0.1288 -179.9048 179.9209 -0.1126 179.9615 -0.0047 -0.0262 -179.9924 0.0047 -179.9956 179.9927 -0.0076 179.99 -59.9087 60.0269 0.0022 120.1035 -119.9609 -179.962 0.0258 0.0047 179.9926 -0.0047 179.9973 179.9956 -0.0024 -0.0047 179.9966 -179.9928 0.0086 0.0047 -179.9966 -179.9973 0.0014 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= 3081 NPrTT= 16180 LenC2= 2940 LenP2D= 10730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.89D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.01532 0.01532 0.01637 0.01956 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.10171 0.10248 0.15393 0.16000 0.16000 0.16003 0.16016 0.16078 0.20954 0.22115 0.22940 0.24804 0.25000 0.25019 0.25151 0.26000 0.35042 0.35168 0.35266 0.35280 0.36438 0.39236 0.42520 0.43135 0.45250 0.45719 0.45885 0.46497 0.46815 0.47884 0.49929 0.52068 0.52769 RFO step: Lambda=-2.34673789D-05 EMin= 8.44587325D-03 1 2 3 0.00236914 0.00000457 0.00000000 0.00000412 0.00000077 0.00000077 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 2.66643 2.71565 2.71561 2.61794 1.92116 1.92031 2.71499 2.67518 2.81589 2.69968 2.65769 2.06813 2.65357 2.07268 2.67994 2.06670 2.07119 2.13218 2.09164 2.05936 2.10505 2.09222 2.08592 2.13926 2.09220 2.05172 2.11091 2.07223 2.10005 1.84859 1.84807 1.98427 1.80775 1.97951 1.98023 2.11360 2.07283 2.09675 2.07487 2.09968 2.10863 2.11023 2.07983 2.09313 0.00124 -3.14043 -3.14141 0.00010 3.14151 -0.00001 0.00054 -3.14097 0.00027 -3.14153 3.14124 -0.00057 -3.14036 -1.02694 1.02954 0.00185 2.11527 -2.11143 3.14151 -0.00001 -0.00016 3.14151 -0.00036 3.14140 3.14145 0.00002 0.00007 -3.14158 3.14159 -0.00006 0.00019 -3.14135 -3.14157 0.00008 -0.00198 0.00011 0.00008 0.00068 -0.00001 -0.00014 -0.00076 0.00057 0.00014 -0.00041 -0.00014 -0.00032 -0.00015 -0.00016 -0.00030 -0.00009 -0.00015 -0.00018 0.00010 0.00008 -0.00050 0.00001 0.00049 -0.00057 0.00001 0.00056 0.00003 0.00015 -0.00018 -0.00033 -0.00023 0.00107 -0.00035 -0.00008 -0.00022 -0.00007 0.00021 -0.00014 0.00011 0.00012 -0.00023 -0.00014 0.00016 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00033 -0.00033 0.00001 0.00033 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00090 -0.00088 0.00039 0.00000 -0.00002 -0.00016 0.00018 0.00148 -0.00002 0.00035 -0.00003 0.00034 0.00003 0.00004 0.00011 0.00006 -0.00002 -0.00025 0.00027 -0.00031 -0.00003 0.00034 -0.00036 -0.00007 0.00044 0.00006 0.00032 -0.00038 0.00010 0.00011 0.00018 0.00008 -0.00023 -0.00021 -0.00012 0.00021 -0.00010 0.00010 -0.00007 -0.00003 -0.00017 0.00012 0.00005 -0.00003 -0.00003 -0.00006 -0.00006 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00011 -0.00010 0.00000 0.00009 -0.00012 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00377 0.00184 0.00176 0.00094 -0.00004 -0.00026 -0.00109 0.00087 -0.00228 -0.00078 -0.00081 -0.00078 -0.00084 -0.00048 -0.00063 -0.00043 -0.00051 -0.00093 0.00101 -0.00008 -0.00127 0.00042 0.00084 -0.00120 0.00002 0.00118 0.00015 0.00030 -0.00045 -0.00015 0.00024 0.00415 -0.00289 -0.00066 -0.00117 -0.00019 0.00086 -0.00066 0.00042 0.00085 -0.00127 -0.00030 0.00062 -0.00033 0.00019 0.00024 0.00010 0.00015 0.00008 0.00003 -0.00001 -0.00006 -0.00022 0.00003 -0.00013 0.00012 0.00017 0.00265 -0.00244 0.00008 0.00256 -0.00253 0.00007 0.00001 0.00012 0.00006 0.00025 0.00014 0.00000 -0.00012 -0.00009 -0.00001 -0.00003 0.00005 -0.00010 -0.00018 0.00002 -0.00006 -0.00364 0.00095 0.00088 0.00133 -0.00003 -0.00029 -0.00125 0.00105 -0.00080 -0.00081 -0.00046 -0.00081 -0.00050 -0.00045 -0.00058 -0.00032 -0.00045 -0.00095 0.00076 0.00019 -0.00158 0.00039 0.00119 -0.00156 -0.00006 0.00162 0.00022 0.00062 -0.00083 -0.00005 0.00034 0.00433 -0.00281 -0.00090 -0.00139 -0.00031 0.00107 -0.00076 0.00051 0.00078 -0.00130 -0.00047 0.00074 -0.00027 0.00015 0.00021 0.00004 0.00009 0.00012 0.00006 0.00001 -0.00004 -0.00027 0.00000 -0.00016 0.00011 0.00018 0.00276 -0.00254 0.00008 0.00265 -0.00265 0.00007 0.00001 0.00012 0.00006 0.00028 0.00016 0.00001 -0.00011 -0.00010 -0.00001 -0.00004 0.00005 -0.00010 -0.00019 0.00003 -0.00007 2.66279 2.71659 2.71649 2.61927 1.92112 1.92002 2.71374 2.67622 2.81509 2.69887 2.65723 2.06732 2.65308 2.07224 2.67935 2.06638 2.07074 2.13123 2.09240 2.05955 2.10347 2.09261 2.08710 2.13770 2.09215 2.05334 2.11113 2.07284 2.09922 1.84854 1.84842 1.98860 1.80493 1.97862 1.97885 2.11329 2.07390 2.09599 2.07538 2.10046 2.10734 2.10976 2.08057 2.09285 0.00140 -3.14022 -3.14137 0.00020 -3.14156 0.00006 0.00055 -3.14102 0.00000 -3.14153 3.14108 -0.00046 -3.14018 -1.02418 1.02700 0.00193 2.11793 -2.11408 3.14157 0.00000 -0.00004 3.14157 -0.00007 3.14156 3.14146 -0.00009 -0.00003 -3.14159 3.14155 -0.00001 0.00009 -3.14154 -3.14155 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001979 0.000343 0.009720 0.002369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247687e-05 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 4 4 5 5 5 6 7 7 9 9 10 10 11 8 8 8 6 16 17 6 7 8 9 10 12 11 13 11 14 15 1.411 1.4371 1.437 1.3854 1.0166 1.0162 1.4367 1.4156 1.4901 1.4286 1.4064 1.0944 1.4042 1.0968 1.4182 1.0937 1.096 -DE/DX = -0.002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 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 6 6 16 6 6 7 4 4 5 5 5 10 1 1 1 2 2 3 6 6 11 7 7 11 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 16 17 17 7 8 8 5 9 9 10 12 12 2 3 5 3 5 5 11 13 13 11 14 14 10 15 15 122.1651 119.8421 117.9927 120.6105 119.8753 119.5142 122.5708 119.8745 117.5547 120.9461 118.7298 120.3241 105.9164 105.8868 113.6903 103.5762 113.4178 113.459 121.1004 118.7644 120.1352 118.8811 120.303 120.8158 120.9071 119.1654 119.9275 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 16 16 17 17 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 9 5 9 4 9 4 9 10 12 10 12 1 2 3 1 2 3 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 0.0712 -179.9333 -179.9897 0.0059 -180.0048 -0.0004 0.0311 -179.9645 0.0153 -179.9966 179.9796 -0.0324 -179.9293 -58.8392 58.9883 0.1062 121.1963 -120.9762 179.9951 -0.0007 -0.0092 179.995 -0.0204 179.9891 179.9918 0.0012 0.0041 -179.9993 179.9998 -0.0035 0.0108 -179.9858 -179.9988 -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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.0768096 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.168966 0.000000 2.174534 2.174614 0.000000 4.244720 2.974399 2.960858 0.000000 2.392314 2.391764 2.377751 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13097 0.86127 1.02868 0.89942 1.36589 1.16021 1.41156 0.46011 0.33142 0.49851 1.13097 0.86127 1.02738 0.90460 1.36567 1.34728 1.22464 0.45667 0.45991 0.37522 1.13097 0.86127 1.02738 0.90430 1.37145 1.34545 1.22114 0.45937 0.45907 0.37264 1.15902 0.83142 0.80878 0.76594 0.98315 0.94718 1.22648 0.22548 0.19787 0.56138 1.17412 0.81404 0.74671 0.37185 0.85817 0.93983 0.89299 -0.08085 -0.08193 0.25171 1.17439 0.81393 0.77009 0.30686 0.93785 0.85761 0.78538 -0.12643 -0.08016 0.17333 1.17436 0.81403 0.75447 0.55096 0.94170 0.94265 0.74474 0.05960 0.14255 0.23110 1.17469 0.81376 0.82114 0.26884 0.94130 0.70614 0.71131 0.11744 0.10753 0.08297 1.17427 0.81413 0.74757 0.51000 0.90692 0.94044 0.81230 0.04900 0.17468 0.26058 1.17432 0.81418 0.75030 0.50331 0.91803 0.93582 0.78956 0.01521 0.10438 0.25233 1.17441 0.81411 0.76028 0.50584 0.95163 0.92333 0.74020 0.14606 -0.04165 0.23218 0.51623 0.21933 0.51793 0.25097 0.51919 0.24236 0.51984 0.24499 0.49451 0.16831 0.49682 0.19366 -2.6950 -1.8704 0.0117 3.2805 -61.1002 -50.6828 -67.8107 -0.7543 -0.0065 -0.0300 -1.2356 9.1818 -7.9461 -0.7543 -0.0065 -0.0300 -16.1333 -19.0442 -0.0160 -4.4929 -3.9726 -0.0665 8.1247 4.0498 0.0531 -0.0002 -1098.9219 -463.4841 -135.6569 -3.9723 -0.2297 4.7084 -0.1516 0.0797 0.0682 -269.5444 -238.9592 -133.4613 -0.0104 0.0114 6.2478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.0768096 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.273374 0.000000 2.272914 2.258260 0.000000 4.327630 3.007433 3.010986 0.000000 2.429189 2.446969 2.447528 2.475138 0.000000 3.758817 3.049903 3.051863 1.385352 1.436711 0.000000 2.755100 3.542550 3.541535 3.757881 1.415642 2.477795 0.000000 1.411013 1.437059 1.437038 2.927398 1.490105 2.533244 2.510549 0.000000 4.877672 4.382587 4.383811 2.435514 2.450308 1.428607 2.818834 3.822467 0.000000 4.160469 4.734997 4.734278 4.255676 2.455523 2.870585 1.406390 3.810307 2.455350 0.000000 5.033668 5.061646 5.061817 3.723671 2.819458 2.466810 2.432235 4.309451 1.404211 1.418161 0.000000 2.345903 3.759299 3.757396 4.636754 2.165918 3.459715 1.094409 2.696932 3.913146 2.174830 3.430864 0.000000 5.866074 5.110960 5.112651 2.657294 3.444701 2.179900 3.915646 4.707536 1.096818 3.448021 2.172849 5.009963 0.000000 4.780326 5.634670 5.633453 5.349305 3.445878 3.964236 2.173977 4.683658 3.447508 1.093651 2.190050 2.510774 4.352763 0.000000 6.099938 6.126283 6.126373 4.595618 3.915456 3.451998 3.427877 5.405473 2.161746 2.182519 1.096027 4.342148 2.489004 2.525251 0.000000 4.007113 2.457324 2.462828 1.016632 2.722618 2.110044 4.125868 2.614579 3.371533 4.885392 4.568649 4.835842 3.672993 5.966415 5.508991 0.000000 5.342616 3.935019 3.938447 1.016183 3.387713 2.086355 4.562613 3.943571 2.627025 4.829810 4.025182 5.515365 2.408815 5.907012 4.718948 1.742397 0.000000 1.8084435 0.9018816 0.6802520 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= 121 121 121 121 121 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 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= 3081 NPrTT= 16180 LenC2= 2927 LenP2D= 10663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.13D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -623.738594552400 -623.776090447149 -0.037495894749 -623.926012279781 -0.149921832633 -623.935085234788 -0.009072955006 -623.941150188491 -0.006064953704 -623.941693565508 -0.000543377017 -623.941713969513 -0.000020404005 -623.941715634789 -0.000001665276 -623.941638813988 0.000076820800 -623.941639004484 -0.000000190496 -623.941639014333 -0.000000009849 -623.941639163384 -0.000000149051 -623.941639166052 -0.000000002668 -623.941639166304 -0.000000000252 -623.941639166326 -0.000000000022 -623.941639166328 -0.000000000001 -623.941639166 16 6.218383108196e+02 -2.737295154983e+03 8.572481070558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192627. IVT= 65432 IEndB= 65432 NGot= 2818572288 MDV= 2790355601 LenX= 2790355601 LenY= 2790340276 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06031216e+00 -7.35879045e-01 4.58396716e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011151211 0.039687597 -0.000543454 0.017926481 -0.026360881 0.040798789 0.019322879 -0.026147729 -0.041707344 -0.009405783 0.015418453 0.000115377 0.015187913 0.018986765 0.001172575 0.019883296 -0.046638788 -0.000024025 -0.003489357 0.009968764 0.000102189 -0.038870334 0.011661515 0.000179008 -0.019437895 -0.000241853 -0.000040753 -0.004724532 0.015515885 -0.000081405 -0.006802850 -0.005905408 0.000026439 0.005212231 0.002485347 0.000026668 -0.000844083 -0.006258200 0.000005890 -0.002260864 0.005206129 -0.000017397 -0.006300845 -0.000566978 0.000010157 0.004026200 -0.003828057 -0.000029580 -0.000573667 -0.002982564 0.000006867 0.046638788 0.016168572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -623.954159076561 -623.954257057028 -0.000097980467 -623.954237024404 0.000020032624 -623.954280154770 -0.000043130366 -623.954281115291 -0.000000960521 -623.954200519062 0.000080596229 -623.954200809858 -0.000000290796 -623.954200730290 0.000000079568 -623.954200849613 -0.000000119323 -623.954200852459 -0.000000002846 -623.954200852608 -0.000000000149 -623.954200852635 -0.000000000028 -623.954200852631 0.000000000004 -623.954200853 13 6.210782261845e+02 -2.712797717987e+03 8.455896345603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191654. IVT= 65432 IEndB= 65432 NGot= 2818572288 MDV= 2790355601 LenX= 2790355601 LenY= 2790340276 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= 7503 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 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 -24.304915 -24.295819 -24.295753 -14.026467 -10.147512 -9.978960 -9.936520 -9.925005 -9.923211 -9.918231 -9.910428 -1.180855 -1.109510 -1.098314 -0.864924 -0.783915 -0.723706 -0.680853 -0.633839 -0.576244 -0.567804 -0.517199 -0.509354 -0.507634 -0.488448 -0.470305 -0.424960 -0.408518 -0.400682 -0.386896 -0.382140 -0.367899 -0.359825 -0.353605 -0.344547 -0.339695 -0.331077 -0.320131 -0.290160 -0.245877 -0.193675 -0.067176 -0.037438 0.024700 0.043655 0.044565 0.056106 0.089629 0.110472 0.121265 0.128607 0.137683 0.156822 0.184573 0.194361 0.218669 0.227031 0.244127 0.255963 0.269817 0.292271 0.301297 0.325512 0.335357 0.346157 0.356531 0.361588 0.374763 0.374809 0.386268 0.387947 0.414107 0.418784 0.424516 0.442392 0.481034 0.481431 0.493041 0.544579 0.586592 0.609148 0.624511 0.665826 0.684716 0.706842 0.754583 0.773110 0.786471 0.821872 0.886017 0.897374 0.898348 0.931262 0.953284 0.968751 0.984780 1.012157 1.054079 1.093478 1.098734 1.103004 1.142547 1.176985 1.194119 1.206207 1.308185 1.395210 1.462666 1.762524 1.888678 2.202994 22.210612 22.417845 22.544875 22.562272 22.651998 22.655150 22.759654 31.480536 52.899224 52.954670 53.070793 37.166564 37.167068 37.167227 22.046424 15.965114 15.957033 15.953103 15.954918 15.956204 15.954981 15.955873 3.304377 3.863609 3.895036 1.849995 1.628932 1.804128 1.703133 2.301194 1.596753 1.934648 1.788048 2.249826 2.686707 1.512151 1.704453 1.426578 1.644155 1.383012 2.967237 2.956831 1.973099 2.447322 3.115633 2.606021 3.487385 1.674204 1.748375 1.245600 1.280471 1.515690 1.722594 1.562366 3.039329 2.433550 4.052468 1.591235 1.331785 1.441889 2.395593 1.168920 1.274948 1.410725 1.542721 1.662806 1.230418 1.323643 1.521628 1.368850 1.352327 1.431046 1.716776 1.424053 1.642069 2.002450 1.934672 2.141288 1.549898 1.901839 2.054922 1.578757 1.921269 2.155271 1.608256 2.282653 2.210889 1.762215 2.088280 1.854140 2.026518 3.196575 2.086886 2.769665 2.327115 2.807375 2.999531 3.390446 2.917377 2.993732 3.347946 2.968463 3.028046 3.004691 3.485983 3.017549 3.140001 2.967649 3.087132 3.447788 3.026058 2.941356 2.954131 3.068071 3.079721 2.778898 2.916739 3.359035 3.125948 6.298895 6.422203 6.475279 57.408146 57.396054 57.407138 57.404893 57.395177 57.396773 57.381675 80.071104 135.443515 135.434834 135.431417 6.210782261845D+02 PT335S 2017-04-14T09:59:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F N C C C C C C C H H H H H H -0.148029 -0.153617 -0.153059 -0.706695 0.113361 0.387137 -0.356156 0.254883 -0.389894 -0.257428 -0.206377 0.264438 0.231104 0.238453 0.235178 0.337182 0.309518 0.00000 -9.97896 -9.93652 -9.92501 -9.92321 -9.91823 -9.91043 -1.18086 -1.10951 -1.09831 -0.86492 -0.78391 -0.72371 -0.68085 -0.63384 -0.57624 -0.56780 -0.51720 -0.50935 -0.50763 -0.48845 -0.47030 -0.42496 -0.40852 -0.40068 -0.38690 -0.38214 -0.36790 -0.35983 -0.35361 -0.34455 -0.33969 -0.33108 -0.32013 -0.29016 -0.24588 -0.19367 -0.06718 -0.03744 0.02470 0.04365 0.04456 0.05611 0.08963 0.11047 0.12126 0.12861 0.13768 0.15682 0.18457 0.19436 0.21867 0.22703 0.24413 0.25596 0.26982 0.29227 0.30130 0.32551 0.33536 0.34616 0.35653 0.36159 0.37476 0.37481 0.38627 0.38795 0.41411 0.41878 0.42452 0.44239 0.48103 0.48143 0.49304 0.54458 0.58659 0.60915 0.62451 0.66583 0.68472 0.70684 0.75458 0.77311 0.78647 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13102 0.86124 1.03098 0.90946 1.36598 1.13915 1.40666 0.46680 0.34858 0.50132 1.13104 0.86125 1.02935 0.91665 1.36176 1.33198 1.21135 0.46955 0.47054 0.39928 1.13104 0.86125 1.02937 0.91660 1.36207 1.33246 1.21052 0.46972 0.47074 0.39880 1.15901 0.83141 0.81103 0.76034 0.99008 0.95461 1.21635 0.23036 0.18750 0.54306 1.17418 0.81410 0.74445 0.39481 0.84407 0.92175 0.89621 -0.11596 -0.08851 0.26270 1.17443 0.81398 0.76901 0.33113 0.92873 0.85499 0.77197 -0.11554 -0.07998 0.17466 1.17440 0.81404 0.75525 0.56109 0.93564 0.93173 0.73881 0.06114 0.13350 0.23305 1.17491 0.81368 0.81409 0.37352 0.91158 0.67579 0.68723 0.11062 0.10409 0.08516 1.17432 0.81416 0.74689 0.52643 0.88994 0.93330 0.81087 0.05333 0.16347 0.26934 1.17435 0.81422 0.74945 0.51995 0.90868 0.92679 0.78813 0.02178 0.09935 0.25671 1.17445 0.81414 0.76043 0.51913 0.94511 0.91460 0.73410 0.13917 -0.04114 0.23424 0.51239 0.22803 0.51416 0.26382 0.51476 0.24901 0.51537 0.25558 0.48917 0.16520 0.49446 0.19158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F N C C C C C C C H H H H H H -0.161184 -0.182733 -0.182565 -0.683740 0.152201 0.376620 -0.338665 0.249326 -0.382050 -0.259428 -0.194228 0.259574 0.222019 0.236225 0.229042 0.345626 0.313960 0.00000 -1.22956115e+00 -8.34701736e-01 2.68505879e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1252 -2.1216 0.0068 3.7773 -62.2131 -49.5596 -68.3847 -0.7598 0.0009 -0.0178 -2.1606 10.4929 -8.3322 -0.7598 0.0009 -0.0178 -21.0823 -22.9336 0.0075 -5.0739 -3.5094 0.0497 7.5140 3.5792 0.0415 0.0109 -1133.1920 -471.9306 -142.5978 -3.6923 0.4499 3.5136 0.0417 0.6132 0.2244 -276.5394 -247.3458 -137.8191 0.0510 0.1620 6.8660 0 -623.9542009 7.051E-9 6.723E-4 -1.6063772,7.8011977,-6.1948206,-0.5648599,0.000665,-0.0132297 C01 [X(C7H6F3N1)] -1.2295612 -0.8347017 0.0026851 @ -0.000290048 -0.002020868 0.000032191 0.000150291 -0.000256713 -0.000090548 0.000074709 -0.000284416 0.000106564 0.000344296 -0.000789457 -0.000002959 0.000590097 -0.001725594 -0.000053825 -0.000987046 0.001820629 0.000001081 -0.000398159 0.000437768 0.000023464 0.000199050 0.003025284 -0.000009204 0.000514009 -0.000344161 0.000004528 0.000235642 -0.000105297 -0.000011559 -0.000201970 0.000060919 -0.000004473 -0.000312978 -0.000193479 -0.000001467 -0.000059749 0.000215544 0.000000973 -0.000105606 -0.000169674 -0.000000910 0.000148621 0.000079011 0.000003842 0.000004739 0.000134772 0.000002970 0.000094104 0.000115731 -0.000000667 155.0768096 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000006922 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6F3N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 155.0768096 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18048.inp" -scrdir="/scratch/" chk=000006922-Freq.chk nprocshared=8 mem=21GB #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 000006922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003031 0.000673 0.015670 0.004541 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.088924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.1756731705 122 288 122 41 41 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 0 155.0768096 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.273374 0.000000 2.272914 2.258260 0.000000 4.327630 3.007433 3.010986 0.000000 2.429189 2.446968 2.447527 2.475138 0.000000 3.758817 3.049903 3.051863 1.385352 1.436710 0.000000 2.755099 3.542549 3.541535 3.757881 1.415643 2.477795 0.000000 1.411013 1.437058 1.437038 2.927397 1.490105 2.533244 2.510549 0.000000 4.877672 4.382587 4.383811 2.435515 2.450308 1.428607 2.818835 3.822467 0.000000 4.160469 4.734997 4.734278 4.255676 2.455524 2.870585 1.406391 3.810307 2.455350 0.000000 5.033668 5.061645 5.061817 3.723671 2.819458 2.466810 2.432235 4.309451 1.404211 1.418161 0.000000 2.345903 3.759298 3.757395 4.636753 2.165918 3.459715 1.094408 2.696932 3.913146 2.174830 3.430864 0.000000 5.866074 5.110960 5.112651 2.657293 3.444702 2.179899 3.915646 4.707536 1.096818 3.448022 2.172849 5.009963 0.000000 4.780325 5.634669 5.633452 5.349305 3.445878 3.964235 2.173977 4.683657 3.447508 1.093650 2.190050 2.510774 4.352763 0.000000 6.099938 6.126283 6.126373 4.595618 3.915457 3.451998 3.427878 5.405473 2.161746 2.182519 1.096027 4.342148 2.489005 2.525251 0.000000 4.007114 2.457324 2.462829 1.016632 2.722617 2.110045 4.125869 2.614580 3.371533 4.885393 4.568649 4.835842 3.672992 5.966415 5.508991 0.000000 5.342615 3.935018 3.938446 1.016183 3.387712 2.086355 4.562613 3.943570 2.627026 4.829810 4.025183 5.515364 2.408815 5.907011 4.718949 1.742396 0.000000 C7H6F3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.0768096 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFNC3C3C3CC3C3C3HHHHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 1.8084437 0.9018816 0.6802520 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= 3081 NPrTT= 16180 LenC2= 2927 LenP2D= 10663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.13D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -623.746700295546 -623.753745369330 -0.007045073784 -623.935678467936 -0.181933098607 -623.947194175483 -0.011515707547 -623.953447677137 -0.006253501653 -623.954231361400 -0.000783684264 -623.954277048915 -0.000045687515 -623.954277595033 -0.000000546118 -623.954278650676 -0.000001055643 -623.954197423093 0.000081227584 -623.954197691886 -0.000000268793 -623.954197598441 0.000000093445 -623.954197760578 -0.000000162137 -623.954197762467 -0.000000001889 -623.954197762771 -0.000000000304 -623.954197762793 -0.000000000022 -623.954197762792 0.000000000000 -623.954197763 17 6.210782506291e+02 -2.712797782357e+03 8.455896607946e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29191366. IVT= 65144 IEndB= 65144 NGot= 2818572288 MDV= 2790355889 LenX= 2790355889 LenY= 2790340564 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= 7503 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29182851. 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= 7503 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= 6.15D-15 1.85D-09 XBig12= 2.43D+02 9.53D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 3.93D+01 1.12D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 2.19D-01 1.12D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 1.51D-04 1.90D-03. 41 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.69D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 2.81D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 5.54D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.510 6.552 101.191 -0.004 0.007 41.258 196.172 17.193 215.667 -0.015 0.019 64.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.100S 2017-04-14T10:00:33.000+02:00 -24.30491 -24.29582 -24.29575 -14.02647 -10.14751 -9.97896 -9.93652 -9.92500 -9.92321 -9.91823 -9.91043 -1.18085 -1.10951 -1.09831 -0.86492 -0.78391 -0.72371 -0.68085 -0.63384 -0.57624 -0.56780 -0.51720 -0.50935 -0.50763 -0.48845 -0.47030 -0.42496 -0.40852 -0.40068 -0.38690 -0.38214 -0.36790 -0.35982 -0.35360 -0.34455 -0.33969 -0.33108 -0.32013 -0.29016 -0.24588 -0.19368 -0.06718 -0.03744 0.02470 0.04365 0.04456 0.05611 0.08963 0.11047 0.12127 0.12861 0.13768 0.15682 0.18457 0.19436 0.21867 0.22703 0.24413 0.25597 0.26982 0.29227 0.30130 0.32551 0.33537 0.34616 0.35653 0.36159 0.37476 0.37481 0.38627 0.38795 0.41411 0.41879 0.42452 0.44240 0.48103 0.48143 0.49304 0.54458 0.58660 0.60915 0.62451 0.66583 0.68471 0.70684 0.75458 0.77311 0.78647 0.82187 0.88602 0.89737 0.89835 0.93126 0.95328 0.96875 0.98478 1.01216 1.05408 1.09348 1.09873 1.10301 1.14255 1.17699 1.19412 1.20621 1.30819 1.39521 1.46267 1.76252 1.88868 2.20299 22.21061 22.41784 22.54488 22.56227 22.65200 22.65515 22.75965 31.48054 52.89922 52.95467 53.07079 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 N C C C C C C C H H H H H H -0.161183 -0.182732 -0.182565 -0.683759 0.152184 0.376656 -0.338653 0.249311 -0.382051 -0.259426 -0.194229 0.259571 0.222019 0.236224 0.229042 0.345628 0.313963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F N C C C C C C C -0.161183 -0.182732 -0.182565 -0.024169 0.152184 0.376656 -0.079083 0.249311 -0.160032 -0.023202 0.034813 0.00000 -1.23583153e+00 8.25397705e-01 -6.18987637e-04 1.02510257e+02 6.55215470e+00 1.01190850e+02 -4.35160952e-03 6.90050830e-03 4.12580895e+01 -13.7380 -5.5849 -0.0006 -0.0005 0.0002 1.1458 17.5900 110.1177 187.6925 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 -12.9850 110.1159 187.6808 194.9328 307.9432 322.0287 328.1151 385.7631 424.6998 427.9060 431.7249 506.4056 514.7689 549.6475 568.0933 606.1202 686.6385 730.8063 757.4081 833.3644 851.5281 938.0558 959.9446 972.5046 980.4238 1005.8580 1026.5987 1057.3880 1155.2695 1178.9692 1266.5997 1294.4679 1333.4049 1398.7400 1461.4192 1499.9241 1582.7407 1630.8522 1661.4638 3122.5466 3144.4268 3157.2923 3177.7925 3558.2115 3695.3064 7.2241 5.0031 7.3068 4.5814 7.6709 4.5211 8.9906 1.1481 4.4308 4.5287 1.2809 4.1813 6.9620 7.2894 4.5799 10.1159 7.6943 3.6584 1.3225 5.5745 1.4622 3.0563 1.9489 8.2837 1.3279 6.8630 1.8461 1.8853 1.3835 1.0572 4.5790 1.7818 1.8291 7.7494 2.8894 3.0239 6.6123 5.1522 1.2162 1.0871 1.0917 1.0917 1.0997 1.0457 1.1041 0.0007 0.0357 0.1516 0.1026 0.4286 0.2762 0.5703 0.1007 0.4709 0.4886 0.1407 0.6318 1.0870 1.2975 0.8709 2.1896 2.1373 1.1512 0.4470 2.2810 0.6247 1.5845 1.0581 4.6159 0.7520 4.0911 1.1463 1.2419 1.0879 0.8658 4.3281 1.7591 1.9161 8.9329 3.6358 4.0083 9.7594 8.0736 1.9780 6.2452 6.3599 6.4119 6.5433 7.8003 8.8828 2.2816 0.0052 3.3249 6.1874 4.7529 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