Gaussian 09 GINC-KIMIK2033 CBGUSER 000190616 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 161.08950319999997 0 1 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8602.inp" -scrdir="/scratch/" chk=000190616.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000190616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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 R18 R19 R20 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 11 12 12 12 6 10 20 11 5 11 14 6 7 8 9 13 10 15 10 16 12 17 18 19 1.3358 1.3713 0.9896 1.2153 1.4299 1.411 1.0205 1.4131 1.4137 1.3944 1.3889 1.101 1.401 1.0864 1.4065 1.09 1.5037 1.0981 1.1041 1.0981 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 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 A28 A29 A30 A31 10 5 5 11 4 4 6 1 1 5 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 11 14 14 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 112.2041 125.5316 116.0015 118.4669 120.204 122.4184 117.3777 119.778 117.0318 123.1903 121.0457 119.5075 119.4468 117.1236 121.0906 121.7859 119.355 121.1799 119.4651 122.6422 115.4499 121.9078 122.7546 123.7654 113.48 112.6707 109.5458 112.6699 106.746 108.1285 106.7451 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 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 D35 D36 D37 D38 D39 D40 20 20 11 11 14 14 5 5 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 13 13 6 6 15 15 7 7 16 16 3 3 3 4 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 9 6 7 6 7 3 12 3 12 1 8 1 8 9 13 9 13 10 15 10 15 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 19 -0.0006 179.9995 -179.9524 0.0485 0.0418 -179.9573 -0.0085 179.9932 179.9974 -0.0009 0.0018 -179.9974 -179.999 0.0018 179.9981 -0.0037 -0.0011 179.9972 179.9993 0.0003 -0.0015 179.9994 0.0001 179.9996 -179.9982 0.0014 -179.9995 0.0004 -0.0004 179.9995 -179.9998 0.0003 0.0006 -179.9993 118.6706 0.0085 -118.652 -61.3312 -179.9932 61.3462 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|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3638 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.01053 0.01296 0.01424 0.01547 0.01724 0.01940 0.02028 0.02043 0.02056 0.02072 0.02096 0.02099 0.02122 0.02148 0.07187 0.07479 0.13786 0.15765 0.16000 0.16000 0.16000 0.16004 0.16071 0.16496 0.19045 0.22502 0.23364 0.24105 0.24806 0.24999 0.25043 0.25344 0.31777 0.32852 0.33334 0.33893 0.34013 0.34796 0.34815 0.35157 0.38887 0.40781 0.41780 0.43460 0.44249 0.44428 0.45265 0.46415 0.48562 0.49727 0.51313 0.54299 0.91012 RFO step: Lambda=-8.15644608D-07. 1 2 0.00068788 0.00000043 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A28 A29 A30 A31 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 D35 D36 D37 D38 D39 D40 2.68573 2.65487 1.86917 2.39262 2.68014 2.64051 1.93423 2.67309 2.68711 2.64213 2.66135 2.06162 2.67704 2.06982 2.67182 2.06592 2.88847 2.08951 2.07696 2.08951 1.94327 2.23081 2.00600 2.04638 2.05694 2.18886 2.03739 2.04369 2.07019 2.16930 2.10352 2.06791 2.11176 2.05268 2.08775 2.14276 2.10711 2.10383 2.07224 2.14286 2.04395 2.09637 2.15305 2.14598 1.98415 1.94192 1.89419 1.94193 1.89908 1.88685 1.89906 0.00006 -3.14153 -3.14158 0.00000 -0.00002 3.14155 -0.00028 -3.14141 3.14135 0.00022 0.00001 3.14158 -3.14157 0.00000 -3.14159 -0.00002 -0.00001 3.14156 3.14158 -0.00001 0.00002 -3.14157 0.00001 -3.14158 -3.14156 0.00004 3.14157 -0.00002 -0.00002 3.14157 -3.14158 0.00001 0.00000 -3.14159 2.08945 0.00045 -2.08853 -1.05261 3.14158 1.05260 0.00024 -0.00022 -0.00014 -0.00037 0.00010 0.00015 0.00000 -0.00001 0.00012 0.00017 0.00001 -0.00003 0.00013 -0.00003 0.00010 0.00001 -0.00004 0.00004 0.00008 0.00003 -0.00001 0.00007 -0.00012 0.00004 -0.00010 0.00014 -0.00004 0.00002 -0.00008 0.00006 0.00003 0.00002 -0.00005 -0.00006 0.00006 0.00000 0.00002 0.00000 -0.00002 0.00008 -0.00007 -0.00002 0.00004 0.00000 -0.00004 0.00012 0.00001 0.00011 -0.00007 -0.00011 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00028 0.00001 0.00004 -0.00001 0.00000 -0.00016 0.00000 -0.00009 0.00007 -0.00007 -0.00002 0.00002 0.00006 -0.00011 -0.00009 -0.00002 -0.00015 -0.00003 -0.00005 -0.00003 0.00020 -0.00015 -0.00012 0.00027 0.00008 0.00009 -0.00018 -0.00017 -0.00014 0.00031 0.00000 -0.00004 0.00004 -0.00023 0.00014 0.00009 0.00004 -0.00002 -0.00002 -0.00004 -0.00003 0.00006 -0.00003 -0.00017 0.00020 0.00010 -0.00014 0.00010 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00005 -0.00002 0.00001 0.00032 -0.00050 -0.00031 -0.00043 0.00021 0.00036 0.00001 0.00000 0.00021 0.00034 -0.00002 -0.00007 0.00026 -0.00007 0.00025 0.00003 -0.00011 0.00011 0.00027 0.00010 -0.00023 0.00025 -0.00059 0.00035 -0.00033 0.00045 -0.00012 0.00013 -0.00034 0.00021 0.00007 0.00019 -0.00026 -0.00020 0.00031 -0.00010 0.00005 0.00004 -0.00009 0.00032 -0.00032 0.00000 0.00009 0.00007 -0.00016 0.00076 0.00004 0.00067 -0.00049 -0.00056 -0.00048 0.00000 0.00000 0.00004 0.00005 -0.00007 -0.00006 0.00089 -0.00087 0.00101 -0.00076 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00090 -0.00079 -0.00063 0.00086 0.00097 0.00112 0.00060 -0.00049 -0.00027 -0.00044 0.00020 0.00020 0.00001 -0.00009 0.00028 0.00028 -0.00004 -0.00005 0.00033 -0.00018 0.00016 0.00001 -0.00026 0.00008 0.00022 0.00007 -0.00004 0.00010 -0.00071 0.00061 -0.00024 0.00055 -0.00030 -0.00004 -0.00048 0.00052 0.00007 0.00015 -0.00022 -0.00043 0.00044 -0.00001 0.00009 0.00003 -0.00011 0.00028 -0.00035 0.00006 0.00006 -0.00010 0.00005 0.00086 -0.00010 0.00077 -0.00049 -0.00062 -0.00048 0.00001 0.00000 0.00003 0.00003 -0.00008 -0.00007 0.00088 -0.00085 0.00098 -0.00074 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00090 -0.00077 -0.00058 0.00081 0.00095 0.00113 2.68633 2.65437 1.86891 2.39218 2.68035 2.64072 1.93423 2.67300 2.68739 2.64241 2.66132 2.06157 2.67737 2.06964 2.67199 2.06592 2.88820 2.08958 2.07718 2.08958 1.94324 2.23090 2.00529 2.04700 2.05669 2.18941 2.03709 2.04365 2.06971 2.16982 2.10359 2.06806 2.11154 2.05224 2.08819 2.14275 2.10719 2.10386 2.07213 2.14315 2.04361 2.09643 2.15311 2.14588 1.98420 1.94278 1.89409 1.94270 1.89859 1.88623 1.89858 0.00007 -3.14153 -3.14155 0.00003 -0.00010 3.14148 0.00059 3.14093 -3.14086 -0.00052 0.00002 3.14159 -3.14157 0.00000 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 0.00000 -3.14158 -3.14159 0.00002 3.14157 -0.00002 -0.00002 3.14157 -3.14158 0.00001 0.00000 -3.14159 2.08854 -0.00031 -2.08911 -1.05180 -3.14066 1.05373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000075 0.002896 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.505909e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 11 12 12 12 6 10 20 11 5 11 14 6 7 8 9 13 10 15 10 16 12 17 18 19 1.4212 1.4049 0.9891 1.2661 1.4183 1.3973 1.0235 1.4145 1.422 1.3982 1.4083 1.091 1.4166 1.0953 1.4139 1.0932 1.5285 1.1057 1.0991 1.1057 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 5 5 11 4 4 6 1 1 5 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 11 14 14 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 111.3413 127.8157 114.9351 117.2492 117.8537 125.4125 116.7337 117.095 118.613 124.292 120.5229 118.4824 120.9947 117.6099 119.6191 122.7711 120.7284 120.5407 118.7309 122.777 117.1098 120.1132 123.3608 122.9558 113.6834 111.2636 108.5288 111.2646 108.8093 108.1086 108.8082 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 11 11 14 14 5 5 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 13 13 6 6 15 15 7 7 16 16 3 3 3 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 10 10 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 8 9 6 7 6 7 3 12 3 12 1 8 1 8 9 13 9 13 10 15 10 15 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 0.0036 -179.9963 -179.9991 0.0 -0.0013 179.9978 -0.0163 180.0105 -180.0141 0.0127 0.0008 179.9992 -179.9984 0.0 -179.9997 -0.0012 -0.0006 179.9979 179.9993 -0.0005 0.0009 -179.999 0.0003 -179.9994 -179.9982 0.0021 179.9989 -0.0012 -0.0013 179.9986 -179.9994 0.0007 0.0002 -179.9997 119.7164 0.026 -119.6638 -60.3103 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 161.08950319999997 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.758073 0.000000 5.006681 6.403284 0.000000 2.796909 5.606147 2.307208 0.000000 2.378252 4.176260 2.902929 1.429902 0.000000 1.335770 3.667154 4.306494 2.464663 1.413113 0.000000 3.642153 3.627755 2.778299 2.492085 1.413684 2.415095 0.000000 2.328466 2.432226 5.290780 3.762803 2.469545 1.394420 2.827918 0.000000 4.116145 2.348677 4.101672 3.759689 2.439787 2.780530 1.388855 2.454389 0.000000 3.592859 1.371289 5.175530 4.236950 2.807452 2.385056 2.412955 1.400990 1.406496 0.000000 4.205849 6.531664 1.215286 1.410963 2.525951 3.792209 3.008097 4.991542 4.396231 5.203648 0.000000 4.947606 7.942871 2.401952 2.437744 3.812835 4.884889 4.492690 6.200544 5.875813 6.590697 1.503699 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13090 0.86138 1.02167 0.90910 1.40756 1.14458 1.39914 0.48268 0.32689 0.49767 1.13226 0.85947 0.94691 0.88982 0.99295 1.16368 1.31655 0.21553 0.37748 0.52597 1.13242 0.85927 0.97007 0.83815 1.33089 1.07239 1.01710 0.43132 0.20025 0.37574 1.15914 0.83115 0.82074 0.75075 0.95545 0.99008 1.17295 0.12002 0.16206 0.49432 1.17427 0.81414 0.75551 0.31107 0.81074 0.93890 0.86049 -0.06723 -0.07071 0.22390 1.17436 0.81392 0.77719 0.26856 0.95852 0.70587 0.87961 0.00800 0.01881 0.19401 1.17434 0.81406 0.75270 0.54046 0.95497 0.92324 0.75263 0.03165 0.07300 0.23136 1.17421 0.81418 0.73850 0.54028 0.91354 0.92124 0.84949 0.16201 0.13211 0.29040 1.17430 0.81409 0.74689 0.55361 0.91712 0.93488 0.79690 0.06761 0.15129 0.24655 1.17441 0.81404 0.77836 0.28048 0.78509 0.95156 0.81624 -0.02768 -0.11836 0.19480 1.17451 0.81416 0.79492 0.21454 0.89648 0.86484 0.74222 0.05555 0.05434 0.15081 1.17415 0.81429 0.72506 0.72018 0.88826 0.93799 0.93116 0.17297 0.24671 0.20797 0.49864 0.18446 0.49434 0.18602 0.51142 0.23557 0.51174 0.22931 0.50757 0.24926 0.50351 0.23207 0.50757 0.24926 0.48418 0.16099 0.2886 3.5700 0.0077 3.5817 -53.4147 -72.9426 -71.2816 -2.2229 0.0090 -0.0028 12.4649 -7.0630 -5.4020 -2.2229 0.0090 -0.0028 27.4018 -5.4521 0.0099 8.4218 57.3284 0.1640 -2.5417 2.2905 -0.0376 0.0488 -1953.0969 -637.9000 -76.8022 99.9439 0.0761 -12.8062 -0.7379 -0.3989 -0.7624 -536.3656 -414.3070 -120.5211 -0.2681 -0.2081 5.5341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.899821 0.000000 5.017194 6.631430 0.000000 2.724524 5.672393 2.345474 0.000000 2.419118 4.256185 2.963794 1.418270 0.000000 1.421226 3.720045 4.360130 2.426329 1.414541 0.000000 3.704796 3.708176 2.923304 2.524018 1.421958 2.415065 0.000000 2.424444 2.476986 5.394659 3.743179 2.486832 1.398156 2.844256 0.000000 4.195161 2.404806 4.284163 3.790573 2.457540 2.774000 1.408328 2.452680 0.000000 3.707658 1.404895 5.349170 4.268059 2.852974 2.407812 2.453015 1.416630 1.413868 0.000000 4.107202 6.664970 1.266119 1.397300 2.528646 3.763390 3.099443 5.001408 4.502626 5.290246 0.000000 4.781561 8.066832 2.458648 2.450429 3.827618 4.842049 4.601175 6.188545 5.992337 6.670692 1.528510 0.000000 4.579989 4.584501 2.216444 2.771065 2.166048 3.404017 1.090964 3.935181 2.180823 3.445985 2.815908 4.336099 0.000000 2.253744 6.133699 3.230434 1.023548 2.069580 2.531315 3.391856 3.929364 4.526660 4.744283 2.075998 2.527828 3.770553 0.000000 2.636709 2.782265 6.414807 4.586520 3.462101 2.160614 3.938886 1.095300 3.462508 2.210492 5.916120 6.986492 5.029655 4.579055 0.000000 5.288307 2.596053 4.742063 4.694157 3.450865 3.867104 2.177909 3.434144 1.093236 2.163378 5.201886 6.725902 2.525666 5.509794 4.360505 0.000000 4.718109 8.327554 3.182945 2.756271 4.122257 4.965285 5.032211 6.328931 6.376521 6.933022 2.187423 1.105719 4.884876 2.579426 7.042885 7.168067 0.000000 5.844983 8.810240 2.566616 3.367397 4.654878 5.793196 5.198160 7.095917 6.606428 7.437797 2.147565 1.099080 4.719044 3.595882 7.952345 7.216502 1.792832 0.000000 4.718168 8.327400 3.182684 2.756282 4.122181 4.965244 5.032066 6.328855 6.376358 6.932888 2.187438 1.105721 4.884720 2.579572 7.042837 7.167874 1.790324 1.792822 0.000000 4.897167 0.989123 7.339965 6.123165 4.740188 3.926892 4.438336 2.546115 3.248953 1.990859 7.236823 8.563665 5.395567 6.442649 2.434062 3.568898 8.757188 9.381092 8.757067 0.000000 1.8957201 0.5313515 0.4161282 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3632 LenP2D= 12759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.13D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -613.707877634399 -613.632437931496 0.075439702904 -613.887631504456 -0.255193572961 -613.920355821632 -0.032724317176 -613.958761780244 -0.038405958612 -613.962509694188 -0.003747913944 -613.962834846403 -0.000325152215 -613.962857605110 -0.000022758707 -613.962860923012 -0.000003317902 -613.962831900893 0.000029022118 -613.962831911523 -0.000000010630 -613.962832003176 -0.000000091653 -613.962832035758 -0.000000032582 -613.962832039423 -0.000000003665 -613.962832039508 -0.000000000085 -613.962832039534 -0.000000000026 -613.962832039539 -0.000000000005 -613.962832040 17 6.117386194661e+02 -2.785411324480e+03 8.865561766129e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13545565e-01 1.40454781e+00 3.04280824e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023215741 0.059082934 0.000153685 0.028371833 -0.004310846 0.000002372 0.002257516 -0.071036246 -0.000150910 0.006477490 -0.000643036 0.000004367 -0.010795019 0.001432041 -0.000002952 0.011989530 -0.046334152 -0.000128004 -0.011503456 -0.013732449 -0.000050078 -0.002178026 -0.006198863 -0.000019352 0.004320126 0.000424922 0.000005982 -0.004989299 -0.004669204 -0.000014058 0.004975632 0.066302402 0.000141190 -0.018845810 0.000079421 -0.000003687 0.004397404 0.007607113 0.000026257 -0.001522439 0.001436035 0.000008356 0.002048889 0.005904878 0.000017715 0.001392211 -0.001179201 -0.000002777 0.001750476 0.003908494 0.003695841 0.003282026 -0.000621634 -0.000000103 0.001751495 0.003923202 -0.003680089 0.000035162 -0.001375812 -0.000003756 0.071036246 0.017205999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.975292448042 -613.975304796759 -0.000012348717 -613.975300140447 0.000004656311 -613.975307896353 -0.000007755905 -613.975308366292 -0.000000469939 -613.975308376651 -0.000000010359 -613.975308378376 -0.000000001724 -613.975308378492 -0.000000000116 -613.975308378500 -0.000000000008 -613.975308378511 -0.000000000011 -613.975308379 10 6.111417696507e+02 -2.768545562532e+03 8.784414185656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.293465 -18.804118 -18.744060 -14.051100 -10.015070 -10.002021 -9.983471 -9.967617 -9.930118 -9.917130 -9.914220 -9.909746 -1.118978 -0.981944 -0.957782 -0.872412 -0.792077 -0.708458 -0.696233 -0.666173 -0.602237 -0.569848 -0.543363 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3.351364 2.938011 2.919710 2.863508 2.926707 2.818380 2.881498 2.535300 3.021907 2.768729 2.705425 2.872246 3.146489 2.532261 2.705160 2.841971 3.367303 3.461655 5.026009 5.039628 6.414500 57.408642 57.405085 57.406219 57.407781 57.386276 57.395164 57.397984 57.383279 80.072526 105.845665 105.846676 135.434380 6.111417696507D+02 PT454S 2017-10-18T07:08:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O N C C C C C C C C H H H H H H H H -0.181564 -0.420632 -0.227609 -0.456659 0.248918 0.201160 -0.248420 -0.535956 -0.403244 0.351044 0.237620 -0.818729 0.316900 0.319634 0.253005 0.258948 0.243163 0.264426 0.243165 0.354831 0.00000 -10.00202 -9.98347 -9.96762 -9.93012 -9.91713 -9.91422 -9.90975 -1.11898 -0.98194 -0.95778 -0.87241 -0.79208 -0.70846 -0.69623 -0.66617 -0.60224 -0.56985 -0.54336 -0.51994 -0.49443 -0.46719 -0.44530 -0.42518 -0.41922 -0.40574 -0.40397 -0.38360 -0.36686 -0.36206 -0.35920 -0.35001 -0.34774 -0.32888 -0.31779 -0.30287 -0.25883 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13098 0.86134 1.02370 0.92166 1.38255 1.13180 1.40184 0.48835 0.36791 0.51190 1.13231 0.85944 0.94904 0.89945 0.98429 1.15030 1.31910 0.23502 0.36630 0.53115 1.13252 0.85920 0.97337 0.86227 1.32876 1.03367 1.01541 0.44888 0.21799 0.38850 1.15912 0.83115 0.82265 0.74041 0.96066 0.99801 1.16764 0.10110 0.16581 0.48352 1.17429 0.81414 0.75830 0.30476 0.81644 0.93779 0.85156 -0.08457 -0.09252 0.21812 1.17447 0.81389 0.77356 0.34543 0.94172 0.67931 0.87757 0.00479 0.01665 0.20485 1.17437 0.81409 0.75374 0.54141 0.94177 0.92042 0.75676 0.05045 0.09298 0.23146 1.17424 0.81419 0.73966 0.54664 0.90741 0.91993 0.83801 0.15316 0.11349 0.28380 1.17433 0.81412 0.74813 0.55707 0.90864 0.93392 0.78947 0.04842 0.13897 0.24781 1.17445 0.81408 0.77468 0.31154 0.77111 0.94161 0.81638 -0.02555 -0.09778 0.20080 1.17458 0.81418 0.79379 0.24641 0.88132 0.85650 0.72990 0.07916 0.04448 0.16424 1.17419 0.81430 0.72485 0.72546 0.88438 0.92941 0.92618 0.17811 0.23614 0.20290 0.50347 0.17865 0.49091 0.17759 0.50692 0.24101 0.50996 0.23346 0.50494 0.25641 0.50490 0.22710 0.50494 0.25639 0.48448 0.15855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O N C C C C C C C C H H H H H H H H -0.222038 -0.426392 -0.260579 -0.430072 0.301688 0.167752 -0.277430 -0.490532 -0.360890 0.318683 0.215435 -0.795926 0.317880 0.331501 0.252071 0.256580 0.238640 0.267997 0.238671 0.356961 0.00000 3.02777821e-01 1.41660854e+00 4.08522368e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7696 3.6007 0.0104 3.6820 -55.6751 -73.5894 -71.5820 -2.8322 -0.0016 -0.0075 11.2738 -6.6406 -4.6332 -2.8322 -0.0016 -0.0075 32.3949 -3.1473 0.0332 13.8846 65.6007 0.1936 -1.6158 3.8654 -0.0207 0.0674 -2063.1602 -647.5053 -77.3621 111.1363 -0.0065 -6.7204 -0.7632 -0.4113 -0.7754 -551.2174 -427.8211 -122.3862 -0.3045 -0.2376 8.2908 0 -613.9753084 4.576E-9 1.312E-4 8.3817577,-4.9371009,-3.4446568,-2.1056797,-0.0011965,-0.0055545 C01 [X(C8H8F1N1O2)] 0.3027778 1.4166085 0.0040852 @ -0.000042118 0.000241796 0.000000281 -0.000138228 0.000097350 0.000000154 -0.000040046 0.000372797 0.000022884 -0.000058788 0.000135558 0.000014749 -0.000005038 0.000047665 0.000000738 -0.000146171 -0.000320129 -0.000001256 0.000048129 -0.000066084 0.000001138 0.000123757 0.000231092 0.000000193 -0.000073816 -0.000105999 -0.000000040 0.000346155 -0.000039327 0.000000035 -0.000135422 -0.000498758 -0.000060521 0.000323410 -0.000045817 0.000018700 0.000041893 0.000002449 -0.000000636 0.000083906 0.000019421 0.000002890 0.000006810 -0.000050796 -0.000000519 0.000009687 -0.000006803 0.000000550 -0.000090264 0.000061889 -0.000004457 -0.000083103 -0.000015786 0.000001215 -0.000084205 0.000056923 0.000004236 -0.000086548 -0.000117441 -0.000000333 161.08950319999997 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000190616 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.08950319999997 0 1 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8991.inp" -scrdir="/scratch/" chk=000190616-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000496 0.000137 0.004140 0.001636 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.327477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.9870912119 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.899820 0.000000 5.017194 6.631430 0.000000 2.724524 5.672393 2.345474 0.000000 2.419118 4.256185 2.963794 1.418269 0.000000 1.421225 3.720045 4.360130 2.426328 1.414541 0.000000 3.704796 3.708175 2.923305 2.524017 1.421957 2.415065 0.000000 2.424443 2.476986 5.394659 3.743179 2.486832 1.398156 2.844255 0.000000 4.195160 2.404806 4.284163 3.790573 2.457540 2.774000 1.408328 2.452681 0.000000 3.707659 1.404894 5.349171 4.268060 2.852974 2.407813 2.453015 1.416631 1.413869 0.000000 4.107202 6.664969 1.266119 1.397299 2.528645 3.763389 3.099442 5.001408 4.502625 5.290246 0.000000 4.781561 8.066831 2.458648 2.450429 3.827618 4.842048 4.601175 6.188544 5.992336 6.670692 1.528510 0.000000 4.579989 4.584501 2.216444 2.771066 2.166049 3.404017 1.090965 3.935182 2.180823 3.445985 2.815908 4.336099 0.000000 2.253744 6.133699 3.230434 1.023548 2.069580 2.531315 3.391856 3.929364 4.526660 4.744283 2.075997 2.527827 3.770554 0.000000 2.636709 2.782264 6.414807 4.586519 3.462100 2.160614 3.938885 1.095299 3.462508 2.210491 5.916119 6.986491 5.029655 4.579054 0.000000 5.288307 2.596053 4.742064 4.694157 3.450865 3.867104 2.177909 3.434144 1.093236 2.163378 5.201885 6.725902 2.525666 5.509795 4.360504 0.000000 4.718110 8.327554 3.182945 2.756271 4.122257 4.965285 5.032212 6.328931 6.376521 6.933023 2.187423 1.105719 4.884877 2.579427 7.042885 7.168067 0.000000 5.844983 8.810240 2.566617 3.367398 4.654878 5.793196 5.198161 7.095917 6.606428 7.437798 2.147566 1.099081 4.719045 3.595882 7.952345 7.216502 1.792833 0.000000 4.718168 8.327400 3.182684 2.756283 4.122181 4.965244 5.032066 6.328855 6.376358 6.932889 2.187438 1.105721 4.884720 2.579572 7.042837 7.167874 1.790324 1.792822 0.000000 4.897167 0.989123 7.339965 6.123164 4.740188 3.926892 4.438335 2.546115 3.248953 1.990858 7.236822 8.563665 5.395567 6.442649 2.434062 3.568899 8.757188 9.381092 8.757067 0.000000 C8H8FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:12,9,7,8,11,10,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20FOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s2s8s9;s3s4;s11;s7;s4;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.8957201 0.5313516 0.4161283 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= 3916 NPrTT= 20376 LenC2= 3632 LenP2D= 12759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.13D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -613.725625625956 -613.590042056719 0.135583569237 -613.893935547006 -0.303893490287 -613.941859977973 -0.047924430967 -613.969907953584 -0.028047975611 -613.974806259440 -0.004898305856 -613.975175623566 -0.000369364125 -613.975195982890 -0.000020359324 -613.975200138990 -0.000004156100 -613.975298154941 -0.000098015951 -613.975297954070 0.000000200871 -613.975298267260 -0.000000313190 -613.975298273102 -0.000000005842 -613.975298287039 -0.000000013937 -613.975298288056 -0.000000001016 -613.975298288062 -0.000000000006 -613.975298288068 -0.000000000006 -613.975298288 17 6.111418637936e+02 -2.768545831813e+03 8.784415785199e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.58D+02 1.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.91D+01 2.50D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 5.38D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.12D-04 1.78D-03. 46 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 3.79D-08 2.70D-05. 10 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 6.32D-12 5.07D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.25D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.603 -0.517 104.303 -0.001 0.000 46.097 286.594 -5.875 235.555 -0.004 -0.003 67.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598.200S 2017-10-18T07:10:53.000+02:00 -24.29346 -18.80412 -18.74406 -14.05110 -10.01507 -10.00202 -9.98347 -9.96761 -9.93011 -9.91712 -9.91422 -9.90975 -1.11898 -0.98194 -0.95778 -0.87241 -0.79207 -0.70846 -0.69623 -0.66617 -0.60224 -0.56985 -0.54336 -0.51994 -0.49443 -0.46719 -0.44530 -0.42518 -0.41921 -0.40574 -0.40397 -0.38360 -0.36685 -0.36205 -0.35920 -0.35001 -0.34774 -0.32888 -0.31778 -0.30287 -0.25883 -0.23818 -0.21054 -0.19184 -0.05519 -0.04952 -0.00772 0.01306 0.02228 0.06240 0.09668 0.09857 0.10917 0.12856 0.14233 0.14954 0.16097 0.17112 0.17442 0.17743 0.20115 0.21188 0.24441 0.24583 0.25129 0.25738 0.27172 0.28982 0.29319 0.29462 0.32537 0.33856 0.34363 0.34980 0.35305 0.35959 0.37237 0.38714 0.39078 0.40350 0.40711 0.41795 0.42931 0.47529 0.49339 0.49846 0.50926 0.51930 0.56629 0.57413 0.59830 0.62033 0.63915 0.67582 0.68364 0.68593 0.71427 0.75727 0.77999 0.80735 0.83634 0.85510 0.88521 0.89375 0.89925 0.93331 0.95019 0.98665 0.99866 1.00818 1.04563 1.04934 1.05613 1.07989 1.11820 1.17052 1.22044 1.24725 1.29130 1.40237 1.43167 1.65835 1.71505 1.92227 22.23855 22.40532 22.50161 22.56627 22.60487 22.61608 22.66796 22.75422 31.48465 41.50595 41.53645 52.97201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O N C C C C C C C C H H H H H H H H -0.222040 -0.426400 -0.260603 -0.430085 0.301755 0.167744 -0.277464 -0.490542 -0.360898 0.318691 0.215487 -0.795937 0.317878 0.331494 0.252070 0.256576 0.238642 0.268002 0.238673 0.356959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O N C C C C C C C C -0.222040 -0.069441 -0.260603 -0.098592 0.301755 0.167744 0.040414 -0.238472 -0.104322 0.318691 0.215487 -0.050620 0.00000 -2.62897328e-01 1.42454050e+00 -1.24029518e-04 1.61603350e+02 -5.17236086e-01 1.04302797e+02 -8.93062235e-04 8.46872662e-06 4.60969968e+01 -73.9329 -11.8488 -6.3855 -0.0009 -0.0006 0.0007 7.5848 69.3407 72.9036 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 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|A|A|A|A|A|A|A|A|A -73.8847 69.3394 72.9035 137.2579 175.6217 223.0573 252.6545 296.7817 320.1685 335.3023 367.4479 441.7860 469.5050 487.9942 527.2310 576.3962 599.5611 629.6325 675.9802 703.1189 712.2523 806.9876 807.7938 841.9934 917.8689 942.2246 975.5145 988.0383 1031.9557 1069.2518 1122.8632 1156.7104 1204.3877 1227.8303 1288.2106 1315.8958 1375.9955 1390.6070 1434.7994 1447.1659 1467.8396 1480.0084 1526.4499 1592.0599 1628.3405 1651.4692 2989.0365 3074.3424 3137.9228 3155.6135 3174.6621 3199.8128 3522.8309 3586.7115 1.0545 5.8587 4.1160 5.3496 4.6036 7.0973 12.3907 4.7158 1.1373 4.9127 5.1059 3.0395 4.8593 5.3944 8.4713 3.3741 3.6165 4.9016 1.1991 3.0613 7.7604 4.3814 1.5559 1.4566 5.3038 5.2289 1.2963 1.6251 1.6579 2.4991 1.6024 1.2000 1.7238 2.7840 1.6450 3.7452 1.2362 4.9394 3.2843 1.3090 1.0466 1.9988 2.8511 6.2537 5.4734 7.0391 1.0383 1.0984 1.0981 1.0928 1.0907 1.0958 1.0765 1.0663 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