Gaussian 09 GINC-KIMIK2030 CBGUSER 000235535 EM64L-G09RevD.01 17-Dec-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 185.11090319999994 0 1 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19739.inp" -scrdir="/scratch/" chk=000235535.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 000235535 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 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 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 26 8 5 20 21 6 7 8 9 15 16 10 11 17 18 19 12 22 13 23 14 24 14 25 1.3342 1.3722 0.9971 1.2084 1.4838 1.0204 1.0172 1.5486 1.5271 1.556 1.5232 1.111 1.1111 1.4049 1.4044 1.0984 1.0962 1.0972 1.3969 1.0952 1.3958 1.0952 1.3968 1.089 1.3978 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 5 5 20 4 4 4 6 6 7 5 5 5 9 9 15 5 5 10 2 2 3 6 6 6 17 17 18 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 20 21 21 6 7 8 7 8 8 9 15 16 15 16 16 10 11 11 3 5 5 17 18 19 18 19 19 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 112.5004 111.4774 111.6221 107.7517 110.4382 109.6703 108.0197 109.2385 109.7583 109.6999 114.0487 108.1313 108.5143 110.0648 109.5904 106.1791 119.8605 120.5189 119.5557 119.7135 113.2221 127.0501 110.5336 112.4842 112.015 106.6901 106.7563 108.0525 120.715 120.0984 119.1855 120.83 120.3102 118.8584 118.0291 120.636 121.3347 117.9576 120.7219 121.3204 118.5912 118.5134 122.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 20 20 20 21 21 21 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 11 11 5 5 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 7 8 6 7 8 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 -0.5944 -179.3176 169.8562 -69.7035 49.8168 49.299 169.7392 -70.7405 -64.7645 58.0178 172.7804 174.5371 -62.6806 52.0819 54.2241 177.0064 -68.231 -23.6554 159.2874 97.5108 -79.5464 -142.1404 40.8024 166.5614 -12.0492 46.0953 -132.5152 -73.9371 107.4524 -179.8349 61.0258 -60.9195 58.4439 -60.6954 177.3593 -57.9708 -177.11 60.9446 -178.5847 1.0356 -1.499 178.1213 178.5124 -1.0501 1.4463 -178.1162 0.578 -179.5772 -179.0457 0.799 -0.4737 179.6269 179.095 -0.8044 -179.8958 0.4245 0.2606 -179.4191 179.8434 -0.4766 -0.2578 179.4221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5500 LenP2D= 19037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.79D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00329 0.00446 0.00502 0.00627 0.01384 0.02051 0.02052 0.02087 0.02112 0.02118 0.02126 0.02129 0.02135 0.02174 0.03116 0.03625 0.04364 0.04706 0.05319 0.05695 0.06623 0.07162 0.08164 0.08887 0.12476 0.15324 0.15610 0.15988 0.16000 0.16003 0.16003 0.16013 0.16017 0.16030 0.16555 0.17525 0.18477 0.20910 0.22029 0.22885 0.23632 0.24884 0.24983 0.25801 0.27298 0.29434 0.30776 0.31696 0.32376 0.32778 0.32951 0.33883 0.34092 0.34148 0.34205 0.34562 0.34938 0.35110 0.39480 0.41552 0.42819 0.43659 0.44453 0.44829 0.45436 0.46100 0.46482 0.47850 0.48363 0.51932 0.95853 RFO step: Lambda=-5.53898882D-07. 1 2 3 0.00163264 0.00000214 0.00000000 0.00000199 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66727 2.65217 1.88356 2.36159 2.78011 1.94155 1.93601 2.95314 2.94296 2.94862 2.91741 2.09026 2.08422 2.67586 2.68297 2.08798 2.09033 2.08832 2.66935 2.06653 2.66704 2.06828 2.65307 2.06749 2.65554 2.06726 1.90410 1.96629 1.97153 1.93607 1.91439 1.92538 1.90378 1.89584 1.94223 1.88208 2.01480 1.85636 1.88535 1.92364 1.90671 1.87129 2.08510 2.11899 2.07790 2.11736 1.98457 2.18124 1.91511 1.96991 1.94659 1.86137 1.87562 1.89098 2.11113 2.06009 2.11182 2.10854 2.09505 2.07959 2.06350 2.12306 2.09662 2.06500 2.12290 2.09528 2.07301 2.06990 2.14027 -0.02769 3.10789 2.87395 -1.32159 0.74262 0.66306 2.75071 -1.46827 -1.07082 1.06861 3.07276 3.10672 -1.03703 0.96712 1.03740 -3.10635 -1.10220 -0.23640 2.95821 1.86243 -1.22614 -2.31387 0.88074 2.79198 -0.35587 0.67753 -2.47032 -1.40003 1.73530 -3.08192 1.12803 -1.00563 1.09808 -0.97516 -3.10882 -0.95373 -3.02696 1.12256 -3.09698 0.02625 -0.00715 3.11608 3.09599 -0.04795 0.00721 -3.13673 0.00170 3.14099 -3.12099 0.01831 -0.00182 3.14020 -3.14108 0.00094 -3.13991 0.00395 0.00394 -3.13538 3.13997 -0.00389 -0.00204 3.13728 0.00008 -0.00006 0.00002 0.00034 0.00004 0.00001 -0.00001 0.00016 -0.00018 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00007 -0.00006 0.00000 -0.00004 -0.00001 0.00004 0.00013 -0.00003 -0.00006 -0.00003 -0.00005 0.00003 -0.00010 0.00009 0.00001 -0.00011 0.00013 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00006 0.00004 0.00007 -0.00004 0.00007 0.00007 0.00028 -0.00034 0.00002 -0.00006 0.00000 -0.00002 0.00007 -0.00003 0.00001 0.00002 0.00004 -0.00013 0.00003 -0.00009 0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00009 -0.00030 -0.00012 0.00006 -0.00049 0.00005 -0.00008 -0.00008 0.00054 0.00004 -0.00001 0.00002 -0.00006 -0.00008 0.00009 -0.00030 0.00023 0.00006 -0.00017 0.00006 0.00011 -0.00012 -0.00005 0.00005 0.00003 0.00005 0.00005 -0.00003 0.00006 -0.00002 -0.00007 0.00010 -0.00003 0.00000 -0.00004 0.00004 0.00004 -0.00007 0.00003 -0.00001 0.00000 0.00001 0.00018 0.00065 0.00300 0.00263 0.00303 0.00347 0.00310 0.00350 -0.00111 -0.00116 -0.00106 -0.00050 -0.00055 -0.00044 -0.00106 -0.00111 -0.00100 -0.00124 -0.00095 -0.00152 -0.00123 -0.00135 -0.00106 0.00203 0.00252 0.00198 0.00247 0.00179 0.00228 -0.00075 -0.00067 -0.00073 -0.00072 -0.00064 -0.00071 -0.00075 -0.00067 -0.00074 0.00035 0.00074 0.00008 0.00046 -0.00035 0.00001 -0.00005 0.00031 -0.00006 -0.00002 -0.00045 -0.00042 0.00000 0.00007 -0.00036 -0.00029 -0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00002 -0.00003 -0.00004 0.00005 -0.00020 0.00001 0.00035 0.00022 -0.00003 -0.00002 0.00019 -0.00019 -0.00009 0.00021 0.00002 -0.00003 0.00009 -0.00004 -0.00008 -0.00003 -0.00007 0.00001 -0.00001 0.00007 -0.00005 -0.00004 -0.00004 -0.00009 -0.00002 -0.00024 0.00011 0.00039 -0.00014 0.00019 0.00022 0.00034 -0.00034 -0.00025 -0.00017 0.00039 -0.00015 -0.00035 0.00013 -0.00019 0.00014 -0.00007 0.00013 -0.00007 -0.00027 0.00030 -0.00003 -0.00023 0.00036 -0.00009 -0.00003 0.00023 -0.00023 0.00003 -0.00041 0.00038 -0.00001 -0.00011 0.00012 0.00002 0.00001 -0.00003 0.00008 0.00006 -0.00015 0.00010 -0.00004 -0.00006 -0.00023 -0.00025 -0.00211 -0.00227 -0.00214 -0.00235 -0.00250 -0.00237 -0.00077 -0.00045 -0.00052 -0.00094 -0.00062 -0.00070 -0.00038 -0.00006 -0.00013 0.00179 0.00190 0.00195 0.00206 0.00135 0.00146 0.00055 0.00053 0.00024 0.00023 0.00091 0.00089 -0.00205 -0.00208 -0.00198 -0.00224 -0.00227 -0.00217 -0.00238 -0.00241 -0.00230 -0.00005 -0.00002 -0.00015 -0.00012 -0.00003 -0.00039 0.00008 -0.00028 0.00018 0.00001 0.00016 -0.00001 -0.00004 -0.00028 0.00031 0.00007 -0.00001 -0.00015 0.00016 0.00002 -0.00006 0.00008 0.00017 0.00031 0.00008 -0.00014 0.00005 0.00041 0.00018 0.00005 0.00005 0.00047 -0.00053 -0.00007 0.00015 0.00002 -0.00005 0.00016 -0.00007 -0.00007 -0.00001 -0.00003 -0.00012 0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00010 0.00002 -0.00027 0.00003 0.00009 -0.00025 0.00025 -0.00027 0.00039 -0.00042 -0.00033 0.00037 0.00044 -0.00015 -0.00033 0.00008 -0.00027 0.00023 -0.00037 0.00036 -0.00001 -0.00044 0.00036 0.00008 -0.00035 0.00031 -0.00005 -0.00001 0.00028 -0.00018 0.00000 -0.00035 0.00036 -0.00008 -0.00001 0.00009 0.00002 -0.00003 0.00001 0.00012 -0.00001 -0.00011 0.00009 -0.00004 -0.00005 -0.00005 0.00040 0.00088 0.00036 0.00089 0.00112 0.00060 0.00113 -0.00188 -0.00161 -0.00158 -0.00144 -0.00118 -0.00114 -0.00144 -0.00117 -0.00114 0.00054 0.00094 0.00043 0.00083 0.00000 0.00040 0.00258 0.00306 0.00222 0.00270 0.00270 0.00317 -0.00280 -0.00275 -0.00271 -0.00297 -0.00292 -0.00288 -0.00313 -0.00308 -0.00304 0.00030 0.00072 -0.00008 0.00034 -0.00038 -0.00038 0.00003 0.00003 0.00013 -0.00001 -0.00029 -0.00043 -0.00004 -0.00021 -0.00004 -0.00021 -0.00002 -0.00014 0.00012 -0.00001 -0.00003 0.00010 0.00014 0.00027 2.66736 2.65203 1.88361 2.36200 2.78029 1.94160 1.93606 2.95361 2.94243 2.94855 2.91756 2.09029 2.08416 2.67602 2.68290 2.08791 2.09031 2.08829 2.66923 2.06654 2.66702 2.06824 2.65304 2.06749 2.65544 2.06728 1.90383 1.96632 1.97162 1.93582 1.91464 1.92511 1.90418 1.89542 1.94190 1.88245 2.01524 1.85621 1.88502 1.92372 1.90644 1.87152 2.08473 2.11935 2.07789 2.11692 1.98493 2.18132 1.91476 1.97022 1.94655 1.86136 1.87590 1.89080 2.11113 2.05974 2.11218 2.10846 2.09504 2.07968 2.06352 2.12303 2.09663 2.06512 2.12289 2.09517 2.07310 2.06986 2.14022 -0.02775 3.10830 2.87483 -1.32123 0.74351 0.66419 2.75131 -1.46714 -1.07270 1.06700 3.07118 3.10528 -1.03821 0.96598 1.03597 -3.10752 -1.10333 -0.23586 2.95915 1.86286 -1.22531 -2.31387 0.88114 2.79456 -0.35282 0.67976 -2.46762 -1.39733 1.73848 -3.08472 1.12528 -1.00834 1.09511 -0.97808 -3.11170 -0.95686 -3.03004 1.11952 -3.09668 0.02697 -0.00722 3.11643 3.09562 -0.04832 0.00724 -3.13670 0.00183 3.14099 -3.12128 0.01788 -0.00186 3.13999 -3.14113 0.00072 -3.13993 0.00381 0.00406 -3.13539 3.13994 -0.00379 -0.00190 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000050 0.007396 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.274694e-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 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 26 8 5 20 21 6 7 8 9 15 16 10 11 17 18 19 12 22 13 23 14 24 14 25 1.4115 1.4035 0.9967 1.2497 1.4712 1.0274 1.0245 1.5627 1.5573 1.5603 1.5438 1.1061 1.1029 1.416 1.4198 1.1049 1.1062 1.1051 1.4126 1.0936 1.4113 1.0945 1.4039 1.0941 1.4053 1.0939 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 5 5 20 4 4 4 6 6 7 5 5 5 9 9 15 5 5 10 2 2 3 6 6 6 17 17 18 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 20 21 21 6 7 8 7 8 8 9 15 16 15 16 16 10 11 11 3 5 5 17 18 19 18 19 19 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 109.0968 112.6602 112.9605 110.9287 109.6866 110.3162 109.0788 108.6238 111.2817 107.8353 115.4397 106.3616 108.0226 110.2165 109.2463 107.2171 119.4674 121.4093 119.0548 121.3157 113.7075 124.9759 109.7276 112.8678 111.5315 106.6485 107.4651 108.3451 120.9589 118.0343 120.9983 120.8105 120.0376 119.1518 118.2298 121.6425 120.1276 118.3158 121.6332 120.051 118.7747 118.5966 122.6286 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 26 26 20 20 20 21 21 21 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 11 11 5 5 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 6 7 8 6 7 8 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 -1.5867 178.0692 164.6652 -75.7215 42.549 37.9907 157.604 -84.1256 -61.3537 61.2266 176.0563 178.0021 -59.4177 55.412 59.4389 -177.9809 -63.1512 -13.5448 169.4929 106.7097 -70.2526 -132.5749 50.4628 159.9686 -20.3901 38.8198 -141.5389 -80.2158 99.4255 -176.5809 64.6315 -57.6184 62.9151 -55.8725 -178.1224 -54.6446 -173.4321 64.318 -177.4438 1.5043 -0.4096 178.5385 177.3874 -2.7471 0.4129 -179.7216 0.0973 179.9656 -178.8195 1.0488 -0.1042 179.9203 -179.9708 0.0536 -179.9036 0.2265 0.226 -179.6439 179.907 -0.2228 -0.117 -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 = 0.0|-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 = 0.0|-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 0 0 0 0 0 0 185.11090319999994 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491999 0.000000 7.074148 2.233104 0.000000 6.292436 3.684562 2.789989 0.000000 5.631939 2.447031 2.479348 1.483802 0.000000 6.291912 2.834228 3.582802 2.490899 1.548592 0.000000 4.105184 3.078269 3.415031 2.461527 1.527092 2.507704 0.000000 6.346529 1.372188 1.208360 2.459960 1.556043 2.539410 2.520971 0.000000 7.800207 3.239439 3.749263 3.072696 2.576995 1.523232 3.892168 2.993765 0.000000 3.609340 4.466770 4.450188 2.783754 2.538118 3.402668 1.404884 3.743996 4.786950 0.000000 3.607778 2.901446 3.872248 3.752953 2.546121 3.244260 1.404442 2.927605 4.601097 2.427483 0.000000 2.348346 5.417594 5.576619 4.164735 3.829275 4.598545 2.435147 4.879113 6.058516 1.396939 2.811419 0.000000 2.348221 4.205363 5.121980 4.873319 3.834356 4.480541 2.435173 4.277457 5.910231 2.813036 1.395813 2.454707 0.000000 1.334155 5.276192 5.821978 5.000264 4.297791 5.005331 2.771045 5.056449 6.502222 2.395086 2.394035 1.396821 1.397769 0.000000 6.153383 3.891623 4.482165 2.704239 2.168708 1.111007 2.746695 3.493665 2.171585 3.200286 3.648243 4.333402 4.676903 4.928488 0.000000 6.024746 2.593901 4.003079 3.435669 2.173774 1.111057 2.665295 2.828877 2.165544 3.725959 2.901144 4.698997 4.067769 4.805612 1.776707 0.000000 8.352990 4.010630 4.805592 4.054729 3.523754 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27792 -18.81878 -18.77590 -13.98284 -10.04043 -9.98532 -9.96624 -9.91761 -9.91012 -9.90935 -9.90727 -9.90673 -9.90582 -9.89107 -1.13548 -1.04773 -0.95921 -0.83521 -0.78869 -0.72041 -0.69117 -0.68812 -0.63951 -0.58855 -0.56628 -0.55444 -0.52823 -0.49276 -0.46657 -0.46502 -0.44345 -0.42942 -0.42037 -0.41073 -0.40849 -0.39439 -0.38296 -0.38005 -0.37694 -0.36360 -0.35420 -0.33773 -0.32256 -0.31446 -0.30639 -0.30508 -0.29924 -0.28489 -0.24606 -0.23703 -0.21539 -0.19834 -0.05498 -0.04248 -0.03106 0.02428 0.06096 0.07976 0.09419 0.09966 0.11242 0.12080 0.12759 0.13551 0.14689 0.14872 0.15555 0.16398 0.17167 0.17677 0.17935 0.18991 0.20327 0.21520 0.22322 0.22747 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13091 0.86137 1.02321 0.90472 1.12635 1.39340 1.43059 0.31466 0.49704 0.49042 1.13230 0.85943 0.94675 0.88356 1.24098 1.22291 1.00702 0.48831 0.43803 0.21404 1.13245 0.85922 0.97453 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0.27378 0.51438 0.25016 0.50276 0.21424 0.50721 0.22229 0.50920 0.19498 0.51146 0.20247 0.51273 0.23162 0.51304 0.23327 0.46864 0.15128 2.3759 -1.1903 -0.9389 2.8184 -86.6715 -85.3252 -72.1311 -4.3689 -1.8350 2.1429 -5.2956 -3.9492 9.2449 -4.3689 -1.8350 2.1429 20.5951 18.4556 -20.4271 -15.6377 -3.6847 8.2408 -5.9831 14.4064 13.4048 0.5582 -2855.9089 -473.7785 -571.3531 36.9909 43.2369 43.9055 25.0180 -26.0490 7.5785 -547.9844 -459.6731 -197.0876 26.6742 39.9225 36.4930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.11090319999994 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.721451 0.000000 7.090758 2.314017 0.000000 6.425595 3.705429 2.813702 0.000000 5.772936 2.483012 2.496391 1.471170 0.000000 6.413472 2.846378 3.686731 2.481022 1.562736 0.000000 4.216613 3.157538 3.365477 2.486087 1.557347 2.534148 0.000000 6.463971 1.403468 1.249700 2.469751 1.560341 2.578151 2.519627 0.000000 7.951879 3.309924 4.001359 3.068771 2.626455 1.543828 3.956020 3.129355 0.000000 3.705379 4.532812 4.288412 2.785641 2.569047 3.513077 1.416004 3.696859 4.893793 0.000000 3.704468 3.058691 3.941905 3.813694 2.597239 3.204397 1.419765 3.014064 4.637077 2.444070 0.000000 2.423024 5.522071 5.436043 4.193343 3.879194 4.698596 2.461357 4.863831 6.164250 1.412560 2.832330 0.000000 2.421917 4.381261 5.163309 4.940778 3.896471 4.469075 2.461762 4.361482 5.959350 2.830460 1.411339 2.464413 0.000000 1.411461 5.426051 5.769853 5.057098 4.361563 5.054627 2.805155 5.095995 6.583290 2.417124 2.418281 1.403945 1.405252 0.000000 6.183121 3.886996 4.549781 2.691916 2.153953 1.106119 2.708399 3.504489 2.187951 3.294668 3.503255 4.392560 4.551064 4.890790 0.000000 6.183056 2.558719 4.050517 3.416919 2.173729 1.102920 2.699439 2.817609 2.173102 3.869837 2.840719 4.844850 4.061635 4.889759 1.778238 0.000000 8.461146 4.026338 5.043460 4.074882 3.563940 2.180782 4.713490 4.104359 1.104912 5.635395 5.236269 6.812925 6.482538 7.148104 2.541966 2.472371 0.000000 8.419606 4.100780 4.224910 2.846280 2.965425 2.221313 4.373801 3.592426 1.106153 5.072820 5.301927 6.415432 6.598199 7.042475 2.545489 3.113582 1.773337 0.000000 8.372867 2.776690 3.535733 3.445516 2.891794 2.203844 4.299038 2.797569 1.105091 5.398563 4.832921 6.675588 6.221707 6.990310 3.115059 2.561840 1.781847 1.792840 0.000000 6.546296 3.964120 2.471176 1.027425 2.093947 3.388698 2.854109 2.581420 3.919680 3.009524 4.130418 4.329172 5.176644 5.222757 3.687039 4.225305 4.978057 3.668607 4.094283 0.000000 7.377194 4.035488 3.194634 1.024490 2.095191 2.571760 3.374294 2.906558 2.620570 3.730650 4.636326 5.137550 5.832605 6.004388 2.791513 3.625367 3.608881 2.086939 3.030171 1.690315 0.000000 4.604167 5.014078 4.400110 2.343525 2.724397 3.665387 2.157895 3.965570 4.840914 1.093559 3.424741 2.186846 3.923588 3.419938 3.332023 4.291095 5.628466 4.776686 5.421062 2.533926 3.202969 0.000000 4.584746 2.348289 3.804313 4.209715 2.805837 3.168454 2.183878 2.791331 4.413663 3.438922 1.094489 3.926801 2.166726 3.409786 3.727076 2.537413 4.942358 5.237781 4.417880 4.557030 4.895572 4.329257 0.000000 2.648544 6.561164 6.279076 4.820431 4.761969 5.572782 3.460487 5.806393 6.989162 2.194045 3.926193 1.094067 3.447339 2.170247 5.139814 5.813339 7.630475 7.121963 7.565878 4.886867 5.727636 2.549788 5.020608 0.000000 2.644861 4.814767 5.860526 5.937773 4.787700 5.231657 3.461570 5.056540 6.670846 3.924187 2.192740 3.446480 1.093945 2.170503 5.378539 4.640948 7.107939 7.411472 6.853116 6.169275 6.799574 5.017401 2.518361 4.335451 0.000000 7.337190 0.996738 2.382584 4.417516 3.342616 3.804647 3.984048 1.969402 4.071632 5.318119 3.791293 6.258218 5.012608 6.097648 4.863748 3.523898 4.775300 4.806535 3.340470 4.504862 4.711943 5.794238 3.020427 7.289593 5.333590 0.000000 1.2855122 0.3850938 0.3666003 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5491 LenP2D= 18909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.19D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.146201963128 -692.157219089981 -0.011017126853 -692.370739434885 -0.213520344903 -692.360124104100 0.010615330785 -692.446395408021 -0.086271303921 -692.453464481491 -0.007069073470 -692.453929375446 -0.000464893955 -692.454066286263 -0.000136910817 -692.454071025535 -0.000004739272 -692.454188227765 -0.000117202229 -692.454188411600 -0.000000183835 -692.454188438655 -0.000000027055 -692.454188481684 -0.000000043029 -692.454188489803 -0.000000008120 -692.454188490196 -0.000000000392 -692.454188490269 -0.000000000073 -692.454188490264 0.000000000005 -692.454188490 17 6.898667925798e+02 -3.434397599216e+03 1.145433189627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.34755775e-01 -4.68291347e-01 -3.69372188e-01 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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.060825189 0.001020173 -0.004397873 -0.003138829 -0.022787237 -0.022408370 0.028449283 0.060781274 0.007417428 -0.003722554 -0.007252558 -0.002279308 0.005974449 0.009013749 0.006619670 -0.006906084 -0.009233138 -0.000562670 0.005354392 0.001135789 0.000105728 -0.020954846 -0.039834362 0.004431045 0.006257933 -0.004303374 0.000017743 0.004585909 0.002226301 0.011522124 0.003303842 -0.002872373 -0.010826718 -0.000857292 -0.000111410 0.002208981 -0.000833271 -0.000843163 -0.001898370 0.037801681 -0.000553766 0.002354506 0.000198807 0.003821695 -0.001705813 0.001725946 0.003467898 0.002613870 0.000668311 -0.004232760 0.000739079 0.003174837 0.002428900 0.005133788 0.001764748 0.002121116 -0.004402389 -0.004378594 0.007344486 -0.000570228 0.008398420 -0.004166906 0.003214292 0.003098025 0.000385850 -0.003076644 -0.000939892 0.000520162 0.002212605 -0.004095757 0.000162019 0.001147439 -0.003989913 -0.000323720 -0.001750375 -0.000114364 0.002085354 0.004140459 0.060825189 0.013365077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.466069960542 -692.466086623766 -0.000016663225 -692.466086072863 0.000000550903 -692.466086804891 -0.000000732028 -692.466086837295 -0.000000032404 -692.466086848698 -0.000000011403 -692.466086849239 -0.000000000541 -692.466086849280 -0.000000000041 -692.466086849280 0.000000000000 -692.466086849 9 6.891489843488e+02 -3.408715447115e+03 1.133051798639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.269758 -18.825012 -18.779595 -13.986916 -10.045123 -9.988580 -9.973439 -9.924988 -9.918314 -9.917096 -9.916349 -9.912037 -9.909463 -9.897338 -1.097351 -1.029958 -0.949471 -0.834534 -0.787191 -0.717086 -0.689153 -0.687575 -0.639567 -0.584378 -0.566497 -0.552204 -0.525193 -0.485366 -0.467678 -0.455533 -0.441097 -0.430021 -0.414948 -0.408642 -0.396806 -0.387223 -0.385044 -0.380045 -0.376592 -0.363225 -0.354171 -0.334323 -0.321205 -0.314867 -0.311711 -0.305777 -0.300735 -0.286195 -0.247397 -0.237865 -0.219714 -0.200368 -0.067143 -0.049356 -0.036516 0.022674 0.051803 0.058586 0.086916 0.094464 0.102737 0.114163 0.118145 0.130222 0.141174 0.145716 0.149817 0.156953 0.161207 0.168000 0.175396 0.180770 0.198851 0.211778 0.216754 0.225454 0.240884 0.253929 0.256683 0.273119 0.282511 0.289905 0.298002 0.300169 0.321347 0.331919 0.340444 0.348689 0.355433 0.366656 0.369373 0.376707 0.390384 0.405759 0.406775 0.414881 0.424702 0.435078 0.446219 0.455250 0.470633 0.474726 0.502362 0.520335 0.523634 0.539963 0.550116 0.577347 0.590064 0.608805 0.620633 0.627669 0.644540 0.664733 0.715636 0.736056 0.748276 0.763091 0.797575 0.816653 0.844270 0.850269 0.894143 0.897683 0.904606 0.920280 0.938520 0.957382 0.967773 0.975720 0.996334 1.007673 1.042318 1.058823 1.082645 1.099289 1.101202 1.130993 1.153793 1.189433 1.228092 1.245246 1.250413 1.353087 1.371688 1.447340 1.540311 1.617247 1.715310 1.934963 22.278715 22.439210 22.511913 22.561093 22.565102 22.626541 22.657625 22.674396 22.690016 22.772178 31.518437 41.446735 41.531151 52.994272 37.167987 29.115984 29.116894 22.048016 15.956490 15.957605 15.959505 15.954552 15.954384 15.954445 15.954400 15.954472 15.957394 15.957225 3.673127 2.508109 2.849052 1.706383 1.594078 1.607356 1.620391 1.603804 1.744277 1.694520 1.491459 1.662190 1.680384 1.547589 1.315433 1.781340 1.701305 2.143623 1.435097 1.583301 1.440292 2.075910 1.251628 1.342770 1.667825 1.462102 1.884510 2.286284 1.555901 1.490200 1.200580 1.588574 2.118541 2.313479 2.360366 1.144197 1.674881 1.764282 2.234445 1.414658 1.757505 1.558066 2.261351 1.582363 1.793199 1.223490 1.556251 1.386457 1.439840 1.590749 1.618453 1.236048 1.512071 1.353785 1.251490 1.430839 1.432039 1.370189 1.429534 1.347726 1.291978 1.417423 1.518692 1.624667 1.998950 1.435522 1.435986 1.699161 1.439971 1.485750 1.437981 1.694414 1.629132 1.742748 1.681841 1.990298 1.754287 2.096802 1.584554 2.253542 1.889459 2.010745 2.533558 1.793823 1.718485 2.082610 2.512378 2.031342 2.512266 2.172130 1.830405 2.106217 1.879497 2.589374 2.355035 2.538285 2.850526 2.855639 2.163416 2.060924 2.520313 2.286839 2.634106 2.482805 2.692628 2.885733 2.625653 2.684031 3.108304 3.148676 2.851383 2.928956 2.914720 2.926546 3.040868 3.052709 2.953463 3.096916 2.917226 2.910741 2.743927 2.795088 3.123370 2.741130 2.692081 2.705100 2.664685 2.771266 3.200456 2.816957 2.797862 3.209720 3.544733 4.777514 5.211602 6.412795 57.407093 57.400252 57.405872 57.406209 57.407075 57.402933 57.383424 57.393450 57.398168 57.384007 80.071682 105.853568 105.841117 135.434841 6.891489843488D+02 PT1738.500S 2017-12-17T09:18:36.000+01:00 Mulliken charges: 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 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.172657 -0.433331 -0.185998 -0.618464 0.109433 -0.410504 0.377862 0.070202 -0.720870 -0.360584 -0.344645 -0.395222 -0.418715 0.328514 0.238087 0.234596 0.232202 0.209826 0.235460 0.282999 0.270504 0.295821 0.286071 0.255642 0.253686 0.380085 0.00000 -9.98858 -9.97344 -9.92499 -9.91831 -9.91710 -9.91635 -9.91204 -9.90946 -9.89734 -1.09735 -1.02996 -0.94947 -0.83453 -0.78719 -0.71709 -0.68915 -0.68758 -0.63957 -0.58438 -0.56650 -0.55220 -0.52519 -0.48537 -0.46768 -0.45553 -0.44110 -0.43002 -0.41495 -0.40864 -0.39681 -0.38722 -0.38504 -0.38005 -0.37659 -0.36322 -0.35417 -0.33432 -0.32120 -0.31487 -0.31171 -0.30578 -0.30073 -0.28620 -0.24740 -0.23787 -0.21971 -0.20037 -0.06714 -0.04936 -0.03652 0.02267 0.05180 0.05859 0.08692 0.09446 0.10274 0.11416 0.11815 0.13022 0.14117 0.14572 0.14982 0.15695 0.16121 0.16800 0.17540 0.18077 0.19885 0.21178 0.21675 0.22545 0.24088 0.25393 0.25668 0.27312 0.28251 0.28991 0.29800 0.30017 0.32135 0.33192 0.34044 0.34869 0.35543 0.36666 0.36937 0.37671 0.39038 0.40576 0.40677 0.41488 0.42470 0.43508 0.44622 0.45525 0.47063 0.47473 0.50236 0.52033 0.52363 0.53996 0.55012 0.57735 0.59006 0.60880 0.62063 0.62767 0.64454 0.66473 0.71564 0.73606 0.74828 0.76309 0.79758 0.81665 0.84427 0.85027 0.89414 0.89768 0.90461 0.92028 0.93852 0.95738 0.96777 0.97572 0.99633 1.00767 1.04232 1.05882 1.08265 1.09929 1.10120 1.13099 1.15379 1.18943 1.22809 1.24525 1.25041 1.35309 1.37169 1.44734 1.54031 1.61725 1.71531 1.93496 22.27871 22.43921 22.51191 22.56109 22.56510 22.62654 22.65762 22.67440 22.69002 22.77218 31.51844 41.44674 41.53115 52.99427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.26976 -18.82501 -18.77959 -13.98692 -10.04512 -9.98858 -9.97344 -9.92499 -9.91831 -9.91710 -9.91635 -9.91204 -9.90946 -9.89734 -1.09735 -1.02996 -0.94947 -0.83453 -0.78719 -0.71709 -0.68915 -0.68758 -0.63957 -0.58438 -0.56650 -0.55220 -0.52519 -0.48537 -0.46768 -0.45553 -0.44110 -0.43002 -0.41495 -0.40864 -0.39681 -0.38722 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13098 0.86133 1.02540 0.91682 1.09545 1.39805 1.42306 0.34808 0.50900 0.50036 1.13237 0.85936 0.95193 0.89648 1.24300 1.19724 1.00412 0.49364 0.42506 0.22607 1.13254 0.85915 0.97769 0.84769 1.03472 1.05204 1.28905 0.35552 0.22285 0.44753 1.15929 0.83107 0.82720 0.82134 1.06709 0.97377 1.04189 0.35209 0.20925 0.36428 1.17441 0.81387 0.72901 0.59128 0.87590 0.87572 0.79797 0.02692 0.02863 -0.02610 1.17430 0.81419 0.72543 0.63552 0.87387 0.83561 0.94767 0.06918 0.10854 0.22668 1.17441 0.81386 0.75142 0.43792 0.87503 0.79533 0.90787 -0.16369 0.18906 -0.16590 1.17475 0.81376 0.80931 0.29481 0.73154 0.83604 0.83265 0.18185 0.10347 0.11905 1.17423 0.81436 0.72282 0.70242 0.86618 0.92302 0.92004 0.13325 0.23928 0.21601 1.17439 0.81401 0.75265 0.56579 0.91379 0.76167 0.93452 0.01656 0.23293 0.20259 1.17437 0.81402 0.75089 0.55645 0.92085 0.77289 0.92458 0.03277 0.23640 0.16475 1.17434 0.81413 0.74916 0.55014 0.92835 0.79473 0.90835 0.09132 0.24125 0.11636 1.17434 0.81413 0.74881 0.55089 0.92276 0.79693 0.91317 0.08069 0.24229 0.13811 1.17455 0.81398 0.78220 0.33187 0.67218 0.84773 0.96084 0.00976 0.16618 -0.07766 0.51066 0.25161 0.51338 0.25160 0.50948 0.26004 0.51294 0.28168 0.51037 0.25621 0.49596 0.20990 0.50046 0.21873 0.50833 0.19241 0.51266 0.21441 0.50984 0.23656 0.51008 0.23759 0.47115 0.14863 Mulliken charges: 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 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.208544 -0.429283 -0.218774 -0.647277 0.112390 -0.410982 0.384705 0.102773 -0.711606 -0.368903 -0.347969 -0.368131 -0.382122 0.318368 0.237733 0.235020 0.230487 0.205386 0.233420 0.294145 0.280815 0.299266 0.272931 0.253600 0.252333 0.380222 0.00000 1.17402704e+00 -5.30845277e-01 -2.61227077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9841 -1.3493 -0.6640 3.3416 -87.9411 -86.0658 -71.9485 -4.2722 -0.8898 2.6077 -5.9560 -4.0807 10.0367 -4.2722 -0.8898 2.6077 39.0301 10.9751 -16.1304 -16.1820 -2.2896 8.7540 -2.7082 16.2635 13.0776 -3.8652 -2971.2802 -531.1688 -566.2376 38.9767 44.8530 33.4382 22.3009 -14.2259 -0.6759 -565.0079 -463.1347 -197.5081 20.8403 38.0802 42.7159 0 -692.4660868 6.446E-9 8.308E-5 -4.4281389,-3.0338673,7.4620062,-3.1762752,-0.6615394,1.9387622 C01 [X(C10H12F1N1O2)] 1.174027 -0.5308453 -0.2612271 @ -0.000078650 -0.000001062 -0.000024982 0.000020859 0.000056224 0.000013303 0.000151766 0.000311050 -0.000014437 -0.000067034 0.000011230 0.000012007 -0.000104223 0.000184831 -0.000038431 -0.000036234 -0.000155102 0.000010979 0.000171597 -0.000051533 -0.000073820 -0.000212169 -0.000438687 0.000010782 0.000060954 -0.000053894 -0.000022470 -0.000073984 -0.000004127 0.000072601 0.000028860 0.000003511 0.000003864 0.000001256 0.000003899 -0.000019956 -0.000052228 0.000001962 0.000031660 0.000119288 -0.000015681 -0.000025443 0.000002417 -0.000010643 0.000002538 0.000025651 0.000052845 -0.000012242 -0.000032488 0.000022889 0.000038799 0.000026575 -0.000014731 -0.000028655 -0.000013206 -0.000000942 0.000017072 -0.000004782 0.000012109 0.000021779 -0.000011952 0.000021311 0.000032117 0.000054736 0.000012485 -0.000020701 0.000004809 0.000008361 0.000016496 0.000002503 -0.000010213 -0.000019840 -0.000002953 0.000017806 0.000005717 0.000018631 0.000036101 0.000011263 185.11090319999994 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000235535 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.11090319999994 0 1 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14069.inp" -scrdir="/scratch/" chk=000235535-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 000235535 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 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| 0.000509 0.000113 0.028936 0.006844 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.431982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.0486009996 164 384 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 0 0 0 0 0 185.11090319999994 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.721451 0.000000 7.090757 2.314017 0.000000 6.425594 3.705429 2.813702 0.000000 5.772935 2.483012 2.496391 1.471170 0.000000 6.413472 2.846378 3.686731 2.481022 1.562736 0.000000 4.216612 3.157538 3.365477 2.486087 1.557346 2.534149 0.000000 6.463970 1.403468 1.249700 2.469751 1.560341 2.578151 2.519627 0.000000 7.951879 3.309925 4.001359 3.068771 2.626455 1.543829 3.956021 3.129355 0.000000 3.705379 4.532812 4.288412 2.785640 2.569047 3.513076 1.416003 3.696858 4.893793 0.000000 3.704467 3.058691 3.941905 3.813694 2.597238 3.204397 1.419765 3.014064 4.637078 2.444070 0.000000 2.423024 5.522072 5.436044 4.193343 3.879194 4.698597 2.461357 4.863831 6.164251 1.412561 2.832330 0.000000 2.421917 4.381261 5.163309 4.940777 3.896470 4.469074 2.461761 4.361482 5.959350 2.830460 1.411338 2.464413 0.000000 1.411461 5.426051 5.769853 5.057097 4.361562 5.054627 2.805154 5.095995 6.583290 2.417124 2.418280 1.403945 1.405252 0.000000 6.183120 3.886996 4.549781 2.691915 2.153953 1.106119 2.708399 3.504489 2.187952 3.294668 3.503255 4.392559 4.551063 4.890789 0.000000 6.183056 2.558719 4.050517 3.416919 2.173729 1.102920 2.699440 2.817609 2.173102 3.869837 2.840720 4.844851 4.061635 4.889759 1.778238 0.000000 8.461145 4.026337 5.043460 4.074881 3.563940 2.180782 4.713490 4.104359 1.104912 5.635394 5.236269 6.812925 6.482537 7.148103 2.541966 2.472370 0.000000 8.419605 4.100780 4.224910 2.846280 2.965425 2.221313 4.373801 3.592426 1.106152 5.072820 5.301927 6.415432 6.598199 7.042474 2.545489 3.113581 1.773337 0.000000 8.372867 2.776690 3.535732 3.445516 2.891794 2.203844 4.299038 2.797569 1.105092 5.398562 4.832921 6.675588 6.221706 6.990309 3.115060 2.561839 1.781847 1.792840 0.000000 6.546295 3.964121 2.471176 1.027426 2.093948 3.388699 2.854110 2.581420 3.919680 3.009523 4.130419 4.329172 5.176644 5.222757 3.687039 4.225305 4.978057 3.668607 4.094283 0.000000 7.377193 4.035488 3.194635 1.024491 2.095192 2.571760 3.374294 2.906558 2.620570 3.730649 4.636326 5.137550 5.832604 6.004388 2.791512 3.625367 3.608881 2.086939 3.030172 1.690315 0.000000 4.604167 5.014078 4.400110 2.343524 2.724397 3.665387 2.157895 3.965570 4.840914 1.093559 3.424741 2.186847 3.923588 3.419938 3.332022 4.291095 5.628466 4.776685 5.421061 2.533925 3.202968 0.000000 4.584745 2.348289 3.804313 4.209715 2.805837 3.168454 2.183878 2.791331 4.413663 3.438922 1.094489 3.926801 2.166726 3.409786 3.727076 2.537414 4.942358 5.237780 4.417880 4.557031 4.895572 4.329257 0.000000 2.648544 6.561164 6.279076 4.820431 4.761969 5.572782 3.460486 5.806393 6.989163 2.194045 3.926193 1.094066 3.447339 2.170247 5.139813 5.813340 7.630475 7.121962 7.565877 4.886867 5.727635 2.549789 5.020609 0.000000 2.644861 4.814767 5.860526 5.937772 4.787699 5.231656 3.461569 5.056540 6.670846 3.924186 2.192739 3.446480 1.093945 2.170503 5.378538 4.640948 7.107938 7.411471 6.853115 6.169274 6.799573 5.017401 2.518361 4.335451 0.000000 7.337190 0.996738 2.382584 4.417516 3.342616 3.804646 3.984048 1.969402 4.071632 5.318119 3.791293 6.258218 5.012607 6.097647 4.863748 3.523898 4.775299 4.806534 3.340470 4.504862 4.711943 5.794238 3.020427 7.289592 5.333589 0.000000 C10H12FNO2 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 0 0 0 0 0 0 185.11090319999994 AuxInfo=1/0/N:9,6,10,11,12,13,7,14,8,5,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:26FOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s3s5;s6;s7;s7;s10;s11;s1s12s13;s6;s6;s9;s9;s9;s4;s4;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2855123 0.3850939 0.3666003 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= 5886 NPrTT= 30220 LenC2= 5491 LenP2D= 18909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.19D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.165758587478 -692.139275683004 0.026482904475 -692.352445990179 -0.213170307175 -692.343295282474 0.009150707705 -692.449986518465 -0.106691235992 -692.465168184960 -0.015181666494 -692.465707574593 -0.000539389633 -692.465966542739 -0.000258968146 -692.465973932366 -0.000007389626 -692.466083733772 -0.000109801407 -692.466083810405 -0.000000076633 -692.466083983817 -0.000000173411 -692.466084002910 -0.000000019093 -692.466084024797 -0.000000021887 -692.466084025570 -0.000000000773 -692.466084025595 -0.000000000025 -692.466084025618 -0.000000000023 -692.466084026 17 6.891490405635e+02 -3.408715614444e+03 1.133051888855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.36D+02 7.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 7.16D+01 3.03D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 5.54D-01 7.03D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 2.51D-04 1.57D-03. 51 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 3.40D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 6.85D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.68D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.061 0.849 112.760 0.407 -13.413 90.000 252.997 2.711 217.454 8.709 -46.703 167.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.500S 2017-12-17T09:24:04.000+01:00 -24.26976 -18.82501 -18.77959 -13.98691 -10.04512 -9.98858 -9.97344 -9.92500 -9.91831 -9.91710 -9.91635 -9.91204 -9.90946 -9.89733 -1.09735 -1.02996 -0.94947 -0.83453 -0.78719 -0.71709 -0.68915 -0.68758 -0.63956 -0.58438 -0.56650 -0.55220 -0.52519 -0.48537 -0.46767 -0.45553 -0.44110 -0.43002 -0.41495 -0.40864 -0.39681 -0.38722 -0.38504 -0.38004 -0.37659 -0.36322 -0.35417 -0.33432 -0.32120 -0.31487 -0.31171 -0.30577 -0.30074 -0.28619 -0.24739 -0.23787 -0.21972 -0.20036 -0.06714 -0.04936 -0.03652 0.02268 0.05181 0.05859 0.08692 0.09446 0.10274 0.11417 0.11814 0.13022 0.14118 0.14572 0.14981 0.15695 0.16120 0.16800 0.17539 0.18077 0.19885 0.21178 0.21675 0.22545 0.24088 0.25395 0.25668 0.27313 0.28252 0.28992 0.29801 0.30016 0.32135 0.33192 0.34043 0.34869 0.35543 0.36667 0.36938 0.37672 0.39039 0.40575 0.40682 0.41488 0.42471 0.43508 0.44621 0.45526 0.47064 0.47475 0.50237 0.52034 0.52364 0.53999 0.55016 0.57736 0.59006 0.60881 0.62064 0.62767 0.64453 0.66475 0.71564 0.73606 0.74827 0.76308 0.79758 0.81666 0.84427 0.85027 0.89416 0.89769 0.90461 0.92028 0.93851 0.95739 0.96777 0.97571 0.99633 1.00769 1.04232 1.05882 1.08265 1.09930 1.10122 1.13100 1.15377 1.18943 1.22808 1.24526 1.25040 1.35307 1.37168 1.44735 1.54031 1.61727 1.71533 1.93496 22.27872 22.43922 22.51192 22.56110 22.56510 22.62655 22.65763 22.67440 22.69002 22.77218 31.51844 41.44674 41.53116 52.99427 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 21 22 23 24 25 26 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.208549 -0.429305 -0.218826 -0.647280 0.112362 -0.411000 0.384545 0.102942 -0.711551 -0.368922 -0.347900 -0.368155 -0.382035 0.318383 0.237736 0.235037 0.230481 0.205360 0.233400 0.294134 0.280781 0.299275 0.272949 0.253604 0.252312 0.380222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N C C C C C C C C C C -0.208549 -0.049083 -0.218826 -0.072365 0.112362 0.061773 0.384545 0.102942 -0.042309 -0.069647 -0.074952 -0.114551 -0.129723 0.318383 0.00000 1.20890718e+00 1.38475234e-01 -4.97520915e-01 1.51060518e+02 8.48988566e-01 1.12760124e+02 4.07370454e-01 -1.34128291e+01 9.00003075e+01 -9.9816 -5.9435 -0.0003 0.0001 0.0005 7.8977 39.2668 58.2852 80.2284 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9412 58.2536 80.2196 103.1147 146.1735 172.2632 191.1432 223.9129 262.8427 274.3448 299.2250 336.2003 361.7291 379.2785 399.9894 419.5484 475.2425 513.7970 531.1872 567.5784 597.5664 629.0019 653.2502 702.0551 721.8821 733.7037 769.8612 796.3026 827.5928 843.2437 884.8716 904.0919 966.7467 994.9256 1006.8053 1020.2143 1026.5955 1055.6543 1089.1664 1099.4950 1150.7033 1157.4410 1194.9617 1212.7579 1252.1699 1273.9975 1291.9697 1309.5095 1342.2167 1375.9306 1397.7723 1401.3806 1456.2678 1476.1115 1485.8464 1489.6992 1599.3799 1607.3415 1643.7919 1653.5633 2980.9076 3013.7260 3061.1250 3079.3499 3091.4545 3151.7630 3158.2895 3173.4905 3177.1830 3448.4206 3489.4157 3569.3325 4.1744 10.6296 4.9857 2.0059 5.3893 3.3077 2.5781 1.1722 2.3306 2.8886 3.8862 3.3333 3.8656 5.8283 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