Gaussian 09 GINC-KIMIK2033 CBGUSER 000138300 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 157.10080319999997 0 1 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3139.inp" -scrdir="/scratch/" chk=000138300.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 0 2 0 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 R21 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 8 7 8 17 5 6 13 14 7 9 8 15 16 10 11 18 12 19 12 20 1.3397 1.2309 1.4065 1.3817 1.0161 1.5016 1.5213 1.096 1.0969 1.4006 1.3989 1.5162 1.0955 1.0972 1.3968 1.3956 1.0867 1.3947 1.0866 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 13 4 4 7 4 4 4 8 8 15 3 3 5 2 2 3 5 5 11 7 7 12 9 9 12 1 1 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 17 17 6 13 14 13 14 14 7 9 9 8 15 16 15 16 16 5 10 10 3 6 6 11 18 18 12 19 19 12 20 20 10 11 11 123.7738 117.8172 118.4085 110.8882 110.6285 108.2701 109.1779 109.9788 107.8425 119.3274 121.1286 119.3626 112.9457 109.672 110.2597 108.9229 107.0861 107.7952 120.0561 119.4389 120.4903 122.9762 121.2701 115.5573 120.1657 120.4531 119.3783 119.715 120.8867 119.397 120.1377 119.941 119.9175 119.9428 119.9384 120.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 17 7 7 17 17 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 9 9 4 4 7 7 4 4 15 15 16 16 3 3 5 5 5 5 18 18 7 7 19 19 9 9 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 5 10 2 6 2 6 7 9 7 9 7 9 8 15 16 8 15 16 8 15 16 3 10 3 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 -8.9944 172.3941 170.7487 -7.8628 175.9504 -9.0908 -3.7913 171.1676 31.9582 -152.9674 153.2476 -31.6781 -88.7797 86.2947 -48.061 -169.7519 71.6985 -170.2003 68.1088 -50.4408 71.6601 -50.0309 -168.5804 -3.7518 174.8449 -178.9141 -0.3174 -175.694 3.6862 -0.6213 178.7588 -146.9372 38.0103 -24.8248 160.1227 91.4941 -83.5584 179.5834 -0.8364 0.978 -179.4418 0.8988 -179.8112 -178.488 0.802 179.5647 -0.7009 -0.0218 179.7126 179.5011 -0.2333 0.2109 -179.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 3708 LenP2D= 13414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.67D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00912 0.01498 0.01693 0.01772 0.01978 0.02128 0.02135 0.02145 0.02153 0.02153 0.02171 0.02843 0.03758 0.04683 0.05546 0.06118 0.09162 0.09303 0.09561 0.12052 0.15162 0.15970 0.15996 0.16004 0.19567 0.20308 0.22201 0.22904 0.23928 0.24667 0.25015 0.25286 0.29395 0.29832 0.31520 0.34008 0.34070 0.34143 0.34207 0.35151 0.35255 0.35307 0.39192 0.41446 0.42410 0.44085 0.44999 0.45080 0.46234 0.46770 0.47315 0.50163 0.90662 RFO step: Lambda=-1.77085463D-07. 1 2 3 0.00126018 0.00000111 0.00000000 0.00000211 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66472 2.38661 2.68010 2.64857 1.93560 2.87275 2.92273 2.08691 2.09728 2.69318 2.66465 2.88811 2.08237 2.09504 2.67504 2.67349 2.07090 2.65184 2.06851 2.65325 2.06507 2.18614 2.07905 2.01532 1.93996 1.93125 1.90809 1.92104 1.90060 1.86094 2.05863 2.15231 2.07149 1.96354 1.95297 1.92080 1.87593 1.87326 1.87322 2.07607 2.09726 2.10973 2.11015 2.16971 2.00280 2.12452 2.07808 2.08051 2.05786 2.13029 2.09497 2.04988 2.13212 2.10119 2.05787 2.07257 2.15272 -0.29228 2.86639 2.93163 -0.19289 -3.11920 -0.01123 -0.05725 3.05071 0.61126 -2.57286 2.75132 -0.43280 -1.48737 1.61169 -0.88180 -2.99590 1.20620 -3.02774 1.14134 -0.93975 1.22126 -0.89284 -2.97393 -0.04228 3.08211 3.13983 -0.01897 -3.08132 0.04753 0.01745 -3.13689 -2.57578 0.60074 -0.41818 2.75835 1.59201 -1.51465 3.13099 -0.02260 0.00681 3.13640 -0.00375 3.13644 -3.13258 0.00761 -3.14087 0.00766 0.01247 -3.12219 3.13936 -0.00922 -0.00085 3.13375 -0.00015 0.00008 0.00005 0.00009 0.00002 0.00006 0.00006 0.00001 0.00003 0.00008 0.00002 0.00008 0.00001 0.00002 0.00002 0.00005 0.00002 0.00008 0.00003 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00043 -0.00012 0.00017 0.00025 0.00004 0.00017 0.00028 -0.00004 0.00015 0.00012 0.00002 0.00019 0.00006 0.00007 -0.00001 0.00017 0.00001 0.00022 0.00013 0.00006 0.00012 0.00002 -0.00017 0.00002 -0.00033 0.00017 -0.00005 0.00034 -0.00027 0.00015 -0.00046 0.00045 0.00002 -0.00038 0.00020 0.00012 -0.00019 0.00017 0.00008 -0.00012 0.00013 -0.00001 0.00010 0.00018 -0.00030 -0.00004 0.00007 -0.00003 0.00010 0.00002 -0.00012 0.00011 -0.00013 0.00002 0.00005 0.00013 -0.00017 -0.00173 -0.00175 0.00015 0.00014 0.00142 0.00165 -0.00041 -0.00018 0.00172 0.00191 0.00205 0.00223 0.00230 0.00248 -0.00178 -0.00140 -0.00172 -0.00200 -0.00163 -0.00195 -0.00222 -0.00185 -0.00217 -0.00015 -0.00013 -0.00033 -0.00032 -0.00009 0.00002 0.00008 0.00019 0.00030 0.00007 0.00017 -0.00006 0.00026 0.00003 0.00033 0.00029 0.00032 0.00028 0.00014 0.00005 0.00003 -0.00006 0.00017 -0.00009 0.00020 -0.00005 -0.00039 -0.00013 -0.00031 -0.00005 -0.00006 0.00011 -0.00001 0.00009 0.00002 -0.00004 -0.00013 0.00003 -0.00005 0.00010 -0.00005 0.00016 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00006 -0.00005 -0.00006 0.00004 0.00002 -0.00001 0.00009 0.00004 -0.00003 -0.00008 -0.00001 0.00001 0.00009 -0.00010 -0.00010 0.00001 -0.00016 0.00017 0.00005 0.00005 -0.00005 -0.00002 0.00007 -0.00015 0.00013 0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00006 -0.00009 -0.00022 -0.00030 -0.00014 -0.00022 0.00005 0.00013 -0.00002 0.00006 0.00016 0.00042 0.00017 0.00043 0.00024 0.00050 -0.00020 -0.00036 -0.00032 -0.00028 -0.00044 -0.00040 -0.00021 -0.00036 -0.00033 0.00009 0.00017 -0.00016 -0.00008 0.00008 -0.00025 0.00034 0.00002 0.00016 0.00008 0.00023 0.00015 0.00040 0.00032 -0.00018 -0.00008 -0.00026 -0.00016 -0.00023 -0.00007 0.00009 0.00025 -0.00031 0.00038 -0.00041 0.00028 0.00056 -0.00014 0.00040 -0.00030 -0.00049 -0.00002 0.00016 0.00033 0.00006 0.00014 0.00015 -0.00001 0.00010 0.00022 -0.00003 0.00035 0.00005 0.00004 -0.00003 0.00015 0.00004 0.00025 0.00009 0.00012 0.00008 -0.00004 -0.00013 0.00004 -0.00034 0.00026 -0.00001 0.00031 -0.00034 0.00014 -0.00044 0.00054 -0.00008 -0.00048 0.00021 -0.00004 -0.00002 0.00022 0.00014 -0.00017 0.00011 0.00006 -0.00004 0.00032 -0.00028 0.00000 0.00006 -0.00006 0.00011 0.00004 -0.00014 0.00017 -0.00015 -0.00002 0.00007 0.00018 -0.00026 -0.00195 -0.00204 0.00001 -0.00009 0.00147 0.00178 -0.00043 -0.00013 0.00189 0.00233 0.00222 0.00266 0.00254 0.00298 -0.00198 -0.00176 -0.00204 -0.00228 -0.00207 -0.00235 -0.00243 -0.00221 -0.00249 -0.00006 0.00004 -0.00050 -0.00040 -0.00001 -0.00023 0.00042 0.00021 0.00046 0.00015 0.00040 0.00009 0.00066 0.00035 0.00015 0.00021 0.00006 0.00012 -0.00010 -0.00002 0.00012 0.00019 -0.00014 0.00029 -0.00020 0.00023 0.00016 -0.00027 0.00009 -0.00035 2.66423 2.38659 2.68026 2.64891 1.93566 2.87289 2.92288 2.08690 2.09737 2.69340 2.66461 2.88846 2.08242 2.09508 2.67502 2.67363 2.07094 2.65208 2.06861 2.65337 2.06515 2.18610 2.07892 2.01537 1.93962 1.93151 1.90808 1.92135 1.90025 1.86108 2.05819 2.15285 2.07140 1.96306 1.95318 1.92076 1.87591 1.87347 1.87335 2.07591 2.09737 2.10979 2.11011 2.17003 2.00252 2.12452 2.07814 2.08045 2.05797 2.13033 2.09483 2.05005 2.13197 2.10117 2.05794 2.07276 2.15246 -0.29423 2.86434 2.93163 -0.19298 -3.11773 -0.00946 -0.05768 3.05059 0.61315 -2.57053 2.75355 -0.43013 -1.48483 1.61467 -0.88377 -2.99766 1.20416 -3.03003 1.13927 -0.94210 1.21884 -0.89506 -2.97642 -0.04234 3.08215 3.13933 -0.01937 -3.08133 0.04730 0.01787 -3.13668 -2.57532 0.60090 -0.41778 2.75844 1.59267 -1.51430 3.13114 -0.02239 0.00686 3.13652 -0.00385 3.13642 -3.13246 0.00781 -3.14101 0.00794 0.01226 -3.12196 3.13953 -0.00949 -0.00076 3.13340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000029 0.005802 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.356860e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 8 7 8 17 5 6 13 14 7 9 8 15 16 10 11 18 12 19 12 20 1.4101 1.2629 1.4182 1.4016 1.0243 1.5202 1.5466 1.1043 1.1098 1.4252 1.4101 1.5283 1.1019 1.1086 1.4156 1.4147 1.0959 1.4033 1.0946 1.404 1.0928 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 7 7 8 5 5 5 6 6 13 4 4 7 4 4 4 8 8 15 3 3 5 2 2 3 5 5 11 7 7 12 9 9 12 1 1 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 17 17 6 13 14 13 14 14 7 9 9 8 15 16 15 16 16 5 10 10 3 6 6 11 18 18 12 19 19 12 20 20 10 11 11 125.2564 119.1208 115.4695 111.1514 110.6527 109.3252 110.0676 108.8962 106.624 117.9506 123.3183 118.6875 112.5026 111.897 110.0538 107.4829 107.3297 107.3275 118.9503 120.1639 120.8784 120.9026 124.315 114.7519 121.7261 119.0654 119.2046 117.9068 122.0566 120.033 117.4492 122.1616 120.3891 117.9072 118.7497 123.3419 -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 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 8 8 17 17 7 7 17 17 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 9 9 4 4 7 7 4 4 15 15 16 16 3 3 5 5 5 5 18 18 7 7 19 19 9 9 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 5 10 2 6 2 6 7 9 7 9 7 9 8 15 16 8 15 16 8 15 16 3 10 3 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 -16.7466 164.2318 167.9698 -11.0518 -178.717 -0.6436 -3.2804 174.793 35.0227 -147.414 157.6393 -24.7974 -85.22 92.3433 -50.5232 -171.6525 69.1102 -173.4769 65.3938 -53.8436 69.9732 -51.1561 -170.3935 -2.4223 176.5921 179.8988 -1.0868 -176.5465 2.7232 0.9999 -179.7305 -147.5814 34.4201 -23.9598 158.0417 91.2154 -86.7831 179.3926 -1.2949 0.3901 179.7026 -0.2148 179.7048 -179.4835 0.4362 -179.9588 0.4386 0.7143 -178.8884 179.8723 -0.5282 -0.0488 -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|-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 0 157.10080319999997 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.084178 0.000000 4.788256 2.296837 0.000000 5.637188 3.618328 2.843196 0.000000 4.138523 4.106825 2.431679 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13092 0.86136 1.02443 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0.23565 0.49291 0.18093 0.51901 0.23419 0.51364 0.22853 0.51437 0.22944 -1.3872 -2.2122 0.1079 2.6134 -88.2314 -60.4251 -69.8033 -4.1557 1.2516 -0.2025 -15.4115 12.3948 3.0167 -4.1557 1.2516 -0.2025 -61.7466 11.9562 0.1884 -9.1933 -47.2174 3.1949 1.9516 3.7800 -1.2131 0.7203 -2297.3585 -563.9172 -92.1426 -55.9837 9.3517 5.5357 -3.4497 -2.1303 1.1839 -453.2154 -340.2177 -126.7926 2.2781 -0.3896 -5.5518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.10080319999997 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.169008 0.000000 4.866355 2.318957 0.000000 5.731489 3.696995 2.826567 0.000000 4.213932 4.196307 2.449347 1.520193 0.000000 6.442074 2.471239 2.468572 1.546640 2.529794 0.000000 3.696684 3.640762 1.418246 2.524491 1.425171 2.869371 0.000000 6.146176 1.262939 1.401564 2.556795 2.939602 1.528321 2.504120 0.000000 3.699451 5.600892 3.730488 2.579569 1.410070 3.804171 2.439005 4.341980 0.000000 2.410382 4.761620 2.456184 3.839293 2.470976 4.257065 1.415573 3.760184 2.828728 0.000000 2.421630 6.406793 4.256786 3.879165 2.467362 4.945897 2.838625 5.187337 1.414748 2.471118 0.000000 1.410108 6.014631 3.720040 4.321865 2.803848 5.080466 2.415065 4.909186 2.409174 1.403291 1.404042 0.000000 6.251134 4.585744 3.866006 1.104346 2.171363 2.187195 3.421038 3.504640 2.729590 4.622483 4.132674 4.859302 0.000000 6.149569 3.855248 3.153224 1.109830 2.158558 2.176147 2.998730 2.878497 3.110050 4.270013 4.353005 4.772579 1.775553 0.000000 7.509863 2.607834 3.345143 2.208524 3.493519 1.101943 3.904427 2.135869 4.710877 5.309035 5.936537 6.137504 2.587962 2.483910 0.000000 6.482483 2.977010 2.927242 2.190236 2.858144 1.108649 3.181446 2.138754 3.956264 4.427089 5.021648 5.171233 2.490433 3.093592 1.780755 0.000000 4.975836 2.496376 1.024275 3.834487 3.366428 3.390823 2.115290 2.061119 4.543710 2.656185 4.844202 4.043701 4.886532 4.055284 4.166981 3.803638 0.000000 4.587415 6.247396 4.611390 2.795491 2.165787 4.165873 3.431414 4.997256 1.095874 3.924595 2.171499 3.404964 2.521125 3.261728 4.915628 4.293047 5.495702 0.000000 2.628170 4.887659 2.725681 4.724739 3.473908 4.902668 2.201554 4.102485 3.922959 1.094611 3.451145 2.169099 5.584818 5.103717 5.922215 5.058155 2.499963 5.018814 0.000000 2.651400 7.489391 5.349398 4.776507 3.465499 5.926509 3.931180 6.261270 2.200368 3.451927 1.092788 2.172062 4.859887 5.218083 6.884862 5.952464 5.918369 2.531363 4.336891 0.000000 2.1481152 0.5834168 0.4661683 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 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= 3703 LenP2D= 13337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.22D-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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -576.662331787053 -576.613594184791 0.048737602262 -576.814837326896 -0.201243142105 -576.846538094993 -0.031700768097 -576.886947306649 -0.040409211656 -576.890275692901 -0.003328386252 -576.890637751084 -0.000362058183 -576.890664937703 -0.000027186619 -576.890668361547 -0.000003423844 -576.890607724023 0.000060637523 -576.890607884374 -0.000000160350 -576.890607887181 -0.000000002807 -576.890607984343 -0.000000097162 -576.890608000197 -0.000000015854 -576.890608000938 -0.000000000742 -576.890608000971 -0.000000000032 -576.890608000987 -0.000000000016 -576.890608001 17 5.748818706739e+02 -2.682480456502e+03 8.641334679085e+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. -5.45773054e-01 -8.70343638e-01 4.24568552e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.041875006 0.025645425 0.001647520 0.038044606 0.030230666 -0.006938501 -0.006852531 -0.000502433 -0.003249950 -0.002614085 -0.001570104 0.003100119 0.002206320 -0.016614324 -0.002376222 0.001170973 -0.004838794 -0.003702559 0.000037920 0.004937434 0.001534818 -0.013254118 -0.022258199 0.009735080 0.000903092 0.004071534 0.001376985 -0.007010917 0.013863518 0.001366849 -0.017832064 -0.009192934 0.000065051 0.040912834 -0.023453165 -0.002039351 -0.001220558 -0.006125279 -0.000460491 0.003509717 -0.002672889 -0.007156778 0.005924299 0.002661622 0.000639202 -0.000257524 -0.000329040 0.007020648 0.003724442 0.006235452 -0.001568044 0.001179738 -0.005512187 0.000255890 -0.000406328 0.006719008 0.000424799 -0.006290808 -0.001295311 0.000324934 0.041875006 0.012440934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.900496604168 -576.900508517933 -0.000011913765 -576.900507164490 0.000001353443 -576.900508733151 -0.000001568661 -576.900508764889 -0.000000031738 -576.900508769718 -0.000000004829 -576.900508769909 -0.000000000191 -576.900508769942 -0.000000000034 -576.900508769946 -0.000000000004 -576.900508770 9 5.741573321769e+02 -2.663356322035e+03 8.550423265918e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279419 -18.748858 -14.052641 -10.017465 -10.000586 -9.976074 -9.933315 -9.930053 -9.928968 -9.925527 -9.923993 -9.922263 -1.107552 -0.963745 -0.881053 -0.796205 -0.747454 -0.700312 -0.688533 -0.609166 -0.591501 -0.583483 -0.517581 -0.510187 -0.459902 -0.450094 -0.444686 -0.437182 -0.407245 -0.399993 -0.394706 -0.389563 -0.372891 -0.361540 -0.358018 -0.336443 -0.325139 -0.317578 -0.310134 -0.280517 -0.235703 -0.216155 -0.207885 -0.065687 -0.054660 -0.019384 0.037168 0.054423 0.074421 0.090508 0.097222 0.114940 0.124719 0.132001 0.142165 0.154927 0.158726 0.163287 0.177010 0.180948 0.185115 0.216781 0.238412 0.243974 0.254161 0.276450 0.282799 0.289521 0.297410 0.315457 0.320030 0.325348 0.330687 0.340832 0.355241 0.359110 0.362668 0.381581 0.389989 0.397965 0.401632 0.406730 0.417856 0.444302 0.456592 0.475839 0.492320 0.505108 0.516417 0.549796 0.574170 0.596448 0.606595 0.636203 0.664859 0.687678 0.716798 0.740545 0.783655 0.813628 0.831246 0.848301 0.872034 0.887858 0.898904 0.905425 0.922197 0.946947 0.968457 0.987521 1.000010 1.066596 1.090699 1.110564 1.129038 1.160060 1.172673 1.228974 1.280613 1.338797 1.396363 1.426844 1.651969 1.924329 22.253371 22.419190 22.485299 22.560796 22.581528 22.628384 22.658296 22.665128 22.760600 31.483235 41.538079 52.984766 37.167938 29.117503 22.044213 15.958087 15.957715 15.955475 15.954599 15.953502 15.955014 15.957105 15.954673 15.956015 3.670785 2.440080 2.063470 1.652223 1.483564 1.723611 1.779702 1.558625 1.702412 1.509686 1.577425 1.907623 1.553931 1.374188 1.263025 1.845742 1.333273 1.821226 1.763167 1.463555 1.581636 1.708211 1.657673 1.974296 1.583691 2.415567 1.534372 1.619368 1.542577 2.349533 1.692590 1.762157 1.578056 1.958784 2.350684 1.481281 1.499731 1.505384 1.237564 1.609602 1.289701 1.425468 1.419121 1.182760 1.455111 1.627247 1.723018 1.539423 1.111283 1.326158 1.549722 1.482996 1.498206 1.401242 1.390246 1.348673 1.514281 1.739847 1.567340 1.833531 2.247980 1.867076 1.624109 1.992889 1.569074 1.873310 2.137042 2.012206 2.060579 1.960348 1.702614 1.869364 2.566850 2.013663 3.026915 1.682892 1.895307 2.364850 2.649033 2.646434 3.031046 2.082514 2.561141 2.070610 2.428067 2.181653 2.638050 2.603080 2.746149 2.831396 2.769414 3.290427 2.993060 2.993672 2.880789 3.080729 2.961203 3.000644 2.902603 2.637299 3.225187 2.823466 2.831019 2.784331 2.633555 2.650927 2.758973 2.706578 3.267793 3.505802 5.146395 6.422293 57.408761 57.406067 57.405898 57.407289 57.406554 57.394594 57.388366 57.391643 57.384306 80.073479 105.845327 135.434868 5.741573321769D+02 PT654.900S 2017-07-12T16:17:31.000+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 N C C C C C C C C C H H H H H H H H -0.168111 -0.205530 -0.407031 -0.546906 0.388188 -0.500476 0.341889 0.061722 -0.374573 -0.585740 -0.411980 0.338945 0.237659 0.241552 0.250746 0.252672 0.326159 0.246799 0.257829 0.256185 0.00000 -9.97607 -9.93331 -9.93005 -9.92897 -9.92553 -9.92399 -9.92226 -1.10755 -0.96375 -0.88105 -0.79621 -0.74745 -0.70031 -0.68853 -0.60917 -0.59150 -0.58348 -0.51758 -0.51019 -0.45990 -0.45009 -0.44469 -0.43718 -0.40724 -0.39999 -0.39471 -0.38956 -0.37289 -0.36154 -0.35802 -0.33644 -0.32514 -0.31758 -0.31013 -0.28052 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27942 -18.74886 -14.05264 -10.01746 -10.00059 -9.97607 -9.93331 -9.93005 -9.92897 -9.92553 -9.92399 -9.92226 -1.10755 -0.96375 -0.88105 -0.79621 -0.74745 -0.70031 -0.68853 -0.60917 -0.59150 -0.58348 -0.51758 -0.51019 -0.45990 -0.45009 -0.44469 -0.43718 -0.40724 -0.39999 -0.39471 -0.38956 -0.37289 -0.36154 -0.35802 -0.33644 -0.32514 -0.31758 -0.31013 -0.28052 -0.23570 -0.21615 -0.20789 -0.06569 -0.05466 -0.01938 0.03717 0.05442 0.07442 0.09051 0.09722 0.11494 0.12472 0.13200 0.14216 0.15493 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13099 0.86133 1.02586 0.91663 1.18320 1.33778 1.39525 0.38633 0.45898 0.50877 1.13253 0.85917 0.97595 0.85222 1.11624 1.22676 1.03047 0.28643 0.37083 0.37881 1.15915 0.83110 0.82532 0.74300 0.96882 0.99654 1.15698 0.06600 0.21612 0.46258 1.17423 0.81424 0.71971 0.66678 0.85646 0.90805 0.91909 0.07685 0.19966 0.20629 1.17432 0.81401 0.75065 0.37772 0.91493 0.89051 0.80089 -0.10449 -0.21228 0.20883 1.17424 0.81423 0.72559 0.64171 0.92158 0.85184 0.91614 0.15153 0.09402 0.19203 1.17436 0.81396 0.76056 0.35319 0.84747 0.92218 0.80961 -0.06127 -0.14539 0.19727 1.17459 0.81412 0.79317 0.25769 0.83128 0.90413 0.72979 0.08554 0.15497 0.16472 1.17438 0.81407 0.75140 0.56909 0.91105 0.94251 0.76057 0.02096 0.19337 0.24512 1.17426 0.81414 0.74184 0.56047 0.89757 0.93842 0.82276 0.14824 0.18720 0.26894 1.17432 0.81418 0.74757 0.54372 0.94281 0.89679 0.79887 0.15230 0.07412 0.25664 1.17454 0.81398 0.78195 0.32419 0.75162 0.89515 0.83579 -0.02049 -0.10390 0.19104 0.51239 0.25025 0.50842 0.25600 0.50850 0.23982 0.50639 0.24513 0.48892 0.18289 0.51500 0.24372 0.50790 0.23046 0.50921 0.23205 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 N C C C C C C C C C H H H H H H H H -0.205107 -0.229412 -0.425630 -0.541360 0.384917 -0.482905 0.328046 0.090016 -0.382506 -0.553828 -0.401318 0.356131 0.237359 0.235580 0.251677 0.248480 0.328191 0.241283 0.261640 0.258747 0.00000 -4.11198757e-01 -1.01693457e+00 -1.66729795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0452 -2.5848 -0.0424 2.7884 -89.3049 -60.8352 -70.1365 -3.9289 0.5331 -0.8456 -15.8794 12.5903 3.2890 -3.9289 0.5331 -0.8456 -56.0837 10.1755 -0.3664 -9.5463 -53.2770 0.5148 2.6176 3.8469 -2.3689 0.0063 -2366.5281 -578.6890 -96.6827 -53.8656 -0.8343 1.1859 -7.0520 -3.0124 0.0410 -470.4732 -351.1649 -130.4594 -4.2125 -3.6231 -6.1583 0 -576.9005088 4.859E-9 5.036E-5 -11.8059193,9.3605986,2.4453207,-2.9210708,0.3963479,-0.6287085 C01[X(C9H8F1N1O1)] -0.4111988 -1.0169346 -0.016673 @ 0.000131484 -0.000073732 -0.000003035 0.000047364 0.000065524 -0.000006589 -0.000024338 0.000011576 -0.000041354 -0.000005238 -0.000014242 0.000013088 -0.000018402 -0.000105605 -0.000017202 0.000005466 -0.000063204 0.000027581 -0.000045323 0.000054283 0.000012284 0.000080570 -0.000014863 0.000002427 0.000012475 0.000019507 0.000024361 0.000071465 -0.000009345 0.000012246 0.000010826 -0.000024834 -0.000003755 -0.000251502 0.000125688 -0.000000962 0.000001016 -0.000016149 -0.000017011 0.000018581 0.000019577 -0.000025846 0.000019412 0.000006278 0.000004199 -0.000016430 -0.000001823 0.000016725 -0.000007137 0.000023997 0.000001109 -0.000003841 -0.000016827 -0.000002610 -0.000006696 0.000028194 0.000000640 -0.000019752 -0.000013999 0.000003705 157.10080319999997 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138300 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.10080319999997 0 1 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12576.inp" -scrdir="/scratch/" chk=000138300-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 000138300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 0 2 0 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| 0.000250 0.000051 0.005816 0.001630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.304257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.2561566320 136 320 136 43 43 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 0 157.10080319999997 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.169008 0.000000 4.866356 2.318957 0.000000 5.731490 3.696995 2.826567 0.000000 4.213933 4.196307 2.449346 1.520194 0.000000 6.442075 2.471239 2.468572 1.546640 2.529794 0.000000 3.696685 3.640761 1.418245 2.524492 1.425171 2.869371 0.000000 6.146177 1.262938 1.401565 2.556795 2.939602 1.528321 2.504120 0.000000 3.699451 5.600891 3.730487 2.579569 1.410070 3.804171 2.439005 4.341980 0.000000 2.410382 4.761620 2.456184 3.839293 2.470976 4.257065 1.415573 3.760184 2.828728 0.000000 2.421630 6.406792 4.256785 3.879165 2.467362 4.945896 2.838625 5.187337 1.414747 2.471118 0.000000 1.410108 6.014630 3.720039 4.321865 2.803848 5.080466 2.415065 4.909186 2.409174 1.403291 1.404041 0.000000 6.251135 4.585743 3.866006 1.104346 2.171363 2.187195 3.421038 3.504640 2.729590 4.622483 4.132674 4.859302 0.000000 6.149570 3.855248 3.153224 1.109830 2.158558 2.176148 2.998731 2.878498 3.110050 4.270014 4.353005 4.772579 1.775552 0.000000 7.509863 2.607833 3.345143 2.208524 3.493519 1.101943 3.904427 2.135868 4.710876 5.309035 5.936537 6.137504 2.587962 2.483910 0.000000 6.482484 2.977010 2.927242 2.190236 2.858144 1.108649 3.181446 2.138753 3.956264 4.427090 5.021648 5.171233 2.490434 3.093592 1.780755 0.000000 4.975836 2.496376 1.024275 3.834488 3.366428 3.390824 2.115290 2.061120 4.543710 2.656185 4.844201 4.043701 4.886532 4.055285 4.166981 3.803639 0.000000 4.587415 6.247395 4.611390 2.795491 2.165787 4.165872 3.431414 4.997256 1.095874 3.924595 2.171498 3.404964 2.521125 3.261728 4.915627 4.293047 5.495701 0.000000 2.628171 4.887659 2.725681 4.724739 3.473908 4.902668 2.201554 4.102485 3.922960 1.094611 3.451145 2.169099 5.584818 5.103717 5.922214 5.058155 2.499962 5.018814 0.000000 2.651400 7.489391 5.349398 4.776508 3.465499 5.926509 3.931181 6.261271 2.200368 3.451928 1.092789 2.172062 4.859887 5.218083 6.884862 5.952465 5.918369 2.531363 4.336892 0.000000 C9H8FNO 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 0 157.10080319999997 AuxInfo=1/0/N:9,4,11,6,10,5,12,7,8,1,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20FO1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s5;s7;s9;s1s10s11;s4;s4;s6;s6;s3;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.1481153 0.5834168 0.4661683 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= 3703 LenP2D= 13337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.22D-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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -576.684657985035 -576.600477624953 0.084180360082 -576.817833851905 -0.217356226952 -576.849515283914 -0.031681432009 -576.897050949553 -0.047535665639 -576.900068374844 -0.003017425291 -576.900507239433 -0.000438864589 -576.900542738961 -0.000035499528 -576.900546713225 -0.000003974264 -576.900512798703 0.000033914522 -576.900512814223 -0.000000015519 -576.900512944793 -0.000000130570 -576.900513018553 -0.000000073760 -576.900513040405 -0.000000021852 -576.900513041680 -0.000000001275 -576.900513041707 -0.000000000028 -576.900513041720 -0.000000000013 -576.900513042 17 5.741573237984e+02 -2.663356319697e+03 8.550423262250e+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= 6.35D-15 1.59D-09 XBig12= 3.64D+02 1.33D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 9.10D+01 2.07D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 4.85D-01 1.01D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 2.40D-04 1.49D-03. 43 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 3.11D-08 2.30D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 4.28D-12 3.21D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 9.66D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.387 6.405 107.822 1.404 1.096 52.292 306.183 21.879 216.048 7.186 3.093 81.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.600S 2017-07-12T16:20:38.000+02:00 -24.27942 -18.74886 -14.05264 -10.01747 -10.00059 -9.97607 -9.93331 -9.93005 -9.92897 -9.92553 -9.92399 -9.92226 -1.10755 -0.96375 -0.88105 -0.79621 -0.74745 -0.70031 -0.68853 -0.60917 -0.59150 -0.58348 -0.51758 -0.51019 -0.45990 -0.45009 -0.44469 -0.43718 -0.40724 -0.39999 -0.39471 -0.38956 -0.37289 -0.36154 -0.35802 -0.33644 -0.32514 -0.31758 -0.31013 -0.28052 -0.23570 -0.21615 -0.20788 -0.06569 -0.05466 -0.01938 0.03717 0.05442 0.07442 0.09051 0.09722 0.11494 0.12472 0.13200 0.14216 0.15493 0.15873 0.16329 0.17701 0.18095 0.18511 0.21678 0.23841 0.24397 0.25416 0.27645 0.28280 0.28952 0.29741 0.31546 0.32003 0.32535 0.33069 0.34083 0.35524 0.35911 0.36267 0.38158 0.38999 0.39797 0.40163 0.40673 0.41785 0.44430 0.45659 0.47584 0.49232 0.50510 0.51642 0.54980 0.57417 0.59645 0.60659 0.63621 0.66486 0.68768 0.71679 0.74055 0.78365 0.81363 0.83125 0.84830 0.87204 0.88786 0.89890 0.90542 0.92220 0.94695 0.96846 0.98752 1.00001 1.06660 1.09070 1.11057 1.12904 1.16006 1.17267 1.22897 1.28061 1.33879 1.39636 1.42684 1.65196 1.92433 22.25337 22.41919 22.48530 22.56080 22.58153 22.62838 22.65830 22.66513 22.76060 31.48324 41.53808 52.98477 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 N C C C C C C C C C H H H H H H H H -0.205105 -0.229403 -0.425646 -0.541349 0.384940 -0.482922 0.328056 0.090007 -0.382521 -0.553825 -0.401338 0.356140 0.237358 0.235580 0.251678 0.248485 0.328193 0.241283 0.261638 0.258750 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 N C C C C C C C C C -0.205105 -0.229403 -0.097453 -0.068410 0.384940 0.017241 0.328056 0.090007 -0.141238 -0.292187 -0.142588 0.356140 0.00000 3.89382539e-01 1.02553514e+00 -1.27730340e-02 1.54387296e+02 6.40505845e+00 1.07821591e+02 1.40416693e+00 1.09610289e+00 5.22919239e+01 -10.7623 -5.2130 -0.0008 0.0003 0.0007 6.9394 89.7414 112.9452 178.5666 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 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