Gaussian 09 GINC-KIMIK2026 CBGUSER 000244056 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 159.06880959999995 0 1 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000244056.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 000244056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 14 14 14 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 6 7 9 10 10 11 8 8 8 7 9 7 11 9 14 15 8 10 11 12 13 1.3384 1.3408 1.3406 1.358 1.3871 1.3627 1.3667 1.3784 1.0113 1.0042 1.5305 1.4231 1.3935 1.0845 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 14 4 4 5 1 1 1 2 2 3 4 4 6 9 9 11 5 5 10 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 11 14 15 15 5 8 8 2 3 7 3 7 7 6 10 10 11 12 12 10 13 13 116.2919 116.3421 119.768 120.7789 117.4831 126.4539 115.7926 117.7531 104.1895 104.2191 115.6641 104.8581 113.3795 113.3833 116.2808 120.9525 122.7402 117.4434 121.3401 121.2141 122.5105 115.6442 121.8453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 11 11 7 7 14 14 15 15 4 4 4 5 5 5 4 4 6 6 9 9 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 7 9 9 7 7 11 11 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 8 6 10 4 8 10 13 4 10 4 10 1 2 3 1 2 3 11 12 11 12 5 13 5 13 0.5482 -179.7091 177.2651 -0.9089 -0.0627 -179.8009 -0.0655 179.8777 6.3239 -175.5378 169.956 -11.9057 -179.5676 -59.302 60.1234 0.1985 120.4641 -120.1105 0.8067 -179.7414 -177.2468 2.2051 -0.2995 179.7608 -179.7521 0.3082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2597 LenP2D= 9466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.01054 0.01757 0.01834 0.01947 0.01976 0.02121 0.02164 0.02187 0.03379 0.10283 0.10790 0.15670 0.16003 0.16004 0.16209 0.22448 0.23783 0.24737 0.24995 0.25013 0.25045 0.26446 0.27383 0.33824 0.35506 0.37750 0.40883 0.44702 0.45733 0.45920 0.47312 0.49405 0.50804 0.52055 0.53026 0.53612 0.54710 0.57794 RFO step: Lambda=-1.46499562D-07. 1 2 3 0.00194808 0.00000300 0.00000000 0.00001776 0.00001755 0.00001755 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64471 2.67752 2.67693 2.56251 2.59630 2.56442 2.60101 2.59265 1.92571 1.92050 2.88570 2.70759 2.64819 2.06684 2.06861 2.03146 1.99535 2.06147 2.12795 2.09375 2.23976 1.99455 2.04887 1.86671 1.86705 1.97942 1.85891 1.94168 1.94365 2.03005 2.10346 2.14968 2.04532 2.12530 2.11257 2.15103 2.02148 2.11068 -0.00025 3.13878 -3.14075 0.00032 0.00009 -3.13887 0.00001 3.14138 -0.00104 3.14109 -3.13832 0.00382 3.12160 -1.05636 1.01449 -0.02226 2.08296 -2.12936 -0.00024 3.14140 3.14078 -0.00075 0.00008 -3.14129 -3.14157 0.00025 0.00002 0.00005 -0.00010 -0.00006 0.00010 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00001 0.00006 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00012 -0.00012 0.00006 0.00004 0.00006 -0.00003 0.00002 0.00002 0.00006 0.00037 -0.00006 0.00004 0.00003 -0.00001 0.00006 0.00010 0.00001 -0.00009 -0.00016 -0.00015 0.00005 0.00010 0.00006 0.00004 -0.00004 0.00007 -0.00002 -0.00010 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00042 -0.00042 -0.00056 -0.00014 -0.00037 0.00049 0.00006 0.00016 0.00087 0.00045 -0.00125 -0.00167 0.00102 0.00105 0.00106 0.00027 0.00031 0.00031 -0.00011 -0.00010 0.00033 0.00034 0.00015 0.00006 0.00015 0.00005 -0.00015 0.00009 -0.00015 -0.00017 0.00014 -0.00010 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00010 -0.00007 0.00006 0.00004 -0.00010 0.00003 0.00001 0.00005 -0.00015 -0.00019 0.00023 0.00012 0.00001 -0.00013 -0.00007 0.00002 0.00004 0.00000 0.00019 -0.00019 0.00021 -0.00087 0.00019 -0.00045 0.00005 0.00116 -0.00006 0.00004 0.00001 0.00066 -0.00020 0.00045 -0.00382 -0.00389 -0.00405 -0.00478 -0.00484 -0.00500 0.00044 0.00060 -0.00024 -0.00008 -0.00018 -0.00028 -0.00033 -0.00043 -0.00012 -0.00003 -0.00027 -0.00012 0.00018 -0.00005 0.00000 0.00006 -0.00001 0.00004 0.00036 -0.00007 0.00011 -0.00001 0.00001 0.00004 0.00011 0.00006 0.00009 -0.00014 -0.00010 0.00009 0.00000 0.00009 0.00006 0.00001 -0.00008 -0.00022 0.00014 0.00011 0.00004 -0.00015 -0.00010 0.00000 0.00010 0.00000 0.00019 -0.00018 0.00062 -0.00130 -0.00037 -0.00059 -0.00033 0.00165 0.00001 0.00020 0.00088 0.00111 -0.00145 -0.00122 -0.00281 -0.00283 -0.00299 -0.00450 -0.00453 -0.00469 0.00033 0.00049 0.00009 0.00025 -0.00003 -0.00022 -0.00019 -0.00038 2.64460 2.67749 2.67666 2.56240 2.59649 2.56437 2.60101 2.59271 1.92571 1.92054 2.88606 2.70752 2.64830 2.06683 2.06862 2.03150 1.99547 2.06153 2.12804 2.09361 2.23966 1.99464 2.04887 1.86681 1.86710 1.97944 1.85883 1.94146 1.94379 2.03016 2.10350 2.14953 2.04522 2.12530 2.11267 2.15102 2.02166 2.11050 0.00037 3.13748 -3.14112 -0.00027 -0.00024 -3.13723 0.00001 3.14158 -0.00016 -3.14098 -3.13977 0.00260 3.11879 -1.05920 1.01150 -0.02677 2.07843 -2.13405 0.00009 -3.14129 3.14088 -0.00050 0.00005 -3.14152 3.14143 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000031 0.007216 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.671727e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 6 6 6 7 9 10 10 11 8 8 8 7 9 7 11 9 14 15 8 10 11 12 13 1.3995 1.4169 1.4166 1.356 1.3739 1.357 1.3764 1.372 1.019 1.0163 1.527 1.4328 1.4014 1.0937 1.0947 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 7 9 9 14 4 4 5 1 1 1 2 2 3 4 4 6 9 9 11 5 5 10 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 11 14 15 15 5 8 8 2 3 7 3 7 7 6 10 10 11 12 12 10 13 13 116.3941 114.3252 118.1137 121.9228 119.963 128.3289 114.2794 117.3916 106.9548 106.9738 113.4125 106.5078 111.2502 111.3629 116.3131 120.5193 123.1677 117.1879 121.7707 121.0413 123.2447 115.8221 120.9332 -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 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 9 9 7 7 11 11 7 7 14 14 15 15 4 4 4 5 5 5 4 4 6 6 9 9 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 7 7 9 9 7 7 11 11 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 5 8 6 10 4 8 10 13 4 10 4 10 1 2 3 1 2 3 11 12 11 12 5 13 5 -0.0143 179.8387 -179.9516 0.0182 0.0049 -179.8443 0.0003 179.9881 -0.0597 -180.0287 -179.8124 0.2187 178.8543 -60.5252 58.1262 -1.2755 119.345 -122.0036 -0.014 -180.011 179.9537 -0.0432 0.0043 -179.9828 180.0013 -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 0 159.06880959999995 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.113956 0.000000 2.114182 2.125247 0.000000 3.632659 2.917925 2.924231 0.000000 2.744732 3.427602 3.425136 2.429056 0.000000 5.960541 5.118596 5.098802 2.348932 4.162525 0.000000 2.430662 2.401865 2.401713 1.358036 1.362687 3.573664 0.000000 1.338381 1.340809 1.340556 2.448585 2.478275 4.796116 1.530531 0.000000 4.761555 4.222244 4.223467 1.387139 2.786069 1.378440 2.331788 3.719470 0.000000 4.984213 4.934851 4.937834 2.445372 2.420068 2.459072 2.720666 4.251165 1.423072 0.000000 4.111121 4.566619 4.566794 2.779189 1.366672 3.693063 2.318936 3.720830 2.407244 1.393495 0.000000 6.041677 5.991864 5.994091 3.430756 3.400418 2.742868 3.805161 5.335670 2.192426 1.084511 2.164342 0.000000 4.706512 5.443729 5.443478 3.876587 2.091651 4.626924 3.298351 4.569038 3.425803 2.182890 1.098811 2.535304 0.000000 6.113442 4.990755 4.999081 2.524040 4.720728 1.011280 3.872536 4.846904 2.075327 3.364807 4.482192 3.744939 5.482720 0.000000 6.820834 6.036294 6.069681 3.269093 4.784772 1.004187 4.399314 5.710796 2.079703 2.691119 4.061481 2.563761 4.844654 1.722896 0.000000 2.1458224 0.7588880 0.6196542 -14.02239 -10.14627 -10.02427 -10.00522 -9.97269 -9.94582 -1.23357 -1.12639 -1.12437 -0.94263 -0.88446 -0.82492 -0.75173 -0.67425 -0.62270 -0.60293 -0.55147 -0.53654 -0.52716 -0.51536 -0.48614 -0.46424 -0.44408 -0.41585 -0.40214 -0.39227 -0.39212 -0.35658 -0.35004 -0.34825 -0.33726 -0.33182 -0.29274 -0.27215 -0.23527 -0.22069 -0.09726 -0.07644 0.03725 0.04332 0.06726 0.08453 0.10510 0.12587 0.13919 0.14074 0.14759 0.16153 0.20326 0.21651 0.22283 0.23580 0.23698 0.27208 0.29814 0.30536 0.31607 0.31656 0.34080 0.34916 0.36012 0.36853 0.37561 0.39829 0.40854 0.41591 0.42503 0.47663 0.50582 0.53102 0.53461 0.57748 0.62295 0.63226 0.65116 0.66074 0.71918 0.73434 0.76986 0.78501 0.80774 0.82919 0.86328 0.88290 0.88530 0.92469 0.94969 0.98026 1.00493 1.02599 1.04814 1.10502 1.11882 1.18338 1.20169 1.27834 1.33328 1.40850 1.46727 1.80100 1.90673 2.20983 22.25403 22.37134 22.47739 22.48696 22.64432 31.43746 31.48714 31.52866 52.92234 52.96410 53.07844 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 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 -24.29302 -24.29299 -24.29136 -14.04861 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-0.10923 -0.51757 -0.28880 0.02690 -0.16320 0.06637 0.03061 0.07526 -0.02140 0.14777 0.38452 0.30235 -0.19808 0.52683 0.06437 -0.22731 0.15803 0.10268 0.26571 -0.08269 0.26381 -0.20684 -0.53130 -0.15400 -0.14336 -1.49157 -0.32497 -1.43986 0.23376 -0.17206 -1.10985 -0.34857 -0.27230 0.08402 -1.62253 -0.05301 -0.06157 -0.52682 -0.39789 -0.16706 0.02686 0.27859 0.19112 -0.02349 -0.06730 -0.53264 -0.19692 -0.50368 -0.03756 -0.16953 -0.14611 -0.01775 0.00828 0.01695 -0.04722 0.00967 -0.02059 0.01318 -0.01122 -0.00298 -0.01377 0.00961 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13096 0.86126 1.03110 0.88886 1.26173 1.27135 1.41351 0.38562 0.38025 0.49375 1.13096 0.86128 1.02892 0.89624 1.39593 1.33372 1.21705 0.47753 0.43721 0.35391 1.13096 0.86128 1.02897 0.89624 1.38698 1.30716 1.25254 0.47171 0.41812 0.37829 1.15973 0.83034 0.88589 0.74245 0.92160 1.13801 0.87323 -0.07217 0.26924 0.29242 1.15976 0.83031 0.89050 0.74319 1.05003 1.02865 0.84769 0.10371 0.07168 0.28753 1.15906 0.83132 0.82231 0.73975 0.98236 0.97962 1.19606 0.16351 0.20733 0.52834 1.17436 0.81426 0.78003 0.35580 0.88997 0.87467 0.80107 0.03236 0.19159 0.22872 1.17464 0.81382 0.82944 0.21949 0.91603 0.73600 0.72339 0.11217 0.07374 0.06108 1.17446 0.81418 0.78260 0.23866 0.86028 0.90598 0.76739 -0.04424 0.08997 0.18061 1.17429 0.81421 0.75367 0.46908 0.94967 0.89798 0.80481 0.17758 -0.01314 0.25294 1.17446 0.81413 0.77618 0.46466 0.87034 0.97378 0.73102 0.09862 0.14479 0.20456 0.51410 0.24914 0.51236 0.23257 0.48870 0.16943 0.49919 0.18154 -7.6560 -0.4092 0.1678 7.6688 -47.9208 -58.5190 -64.2833 2.3077 -1.1709 -0.8734 8.9869 -1.6113 -7.3756 2.3077 -1.1709 -0.8734 -56.8873 -12.7892 -2.2390 -21.0650 -16.9183 2.5294 12.4620 0.1425 0.0878 3.5771 -1128.7462 -437.4271 -127.7503 73.1239 -33.1841 27.7331 2.8661 -22.8276 10.4904 -259.6099 -273.3163 -113.2030 -7.2682 -9.5218 6.4605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06880959999995 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.263349 0.000000 2.263374 2.270430 0.000000 3.650358 2.901011 2.882619 0.000000 2.708781 3.443377 3.462942 2.441882 0.000000 5.962444 5.042827 5.023118 2.332604 4.183574 0.000000 2.447226 2.430600 2.431979 1.356024 1.357032 3.557681 0.000000 1.399522 1.416882 1.416570 2.423546 2.465801 4.754215 1.527048 0.000000 4.766517 4.182026 4.171422 1.373905 2.813290 1.371973 2.320091 3.689277 0.000000 4.977074 4.912717 4.916979 2.437182 2.443996 2.467002 2.704399 4.231015 1.432794 0.000000 4.084879 4.560283 4.576675 2.771514 1.376398 3.702578 2.296687 3.702840 2.418996 1.401362 0.000000 6.039975 5.973432 5.978251 3.433792 3.429085 2.767903 3.798041 5.324733 2.213444 1.093724 2.177325 0.000000 4.680717 5.447490 5.470696 3.865461 2.098884 4.628025 3.279570 4.561465 3.428857 2.176967 1.094661 2.528047 0.000000 6.087032 4.885891 4.856162 2.483579 4.716938 1.019044 3.831853 4.767165 2.058736 3.369124 4.477731 3.776538 5.473973 0.000000 6.844306 6.009209 5.991909 3.275302 4.829212 1.016284 4.405042 5.694341 2.095162 2.714205 4.091418 2.595179 4.862709 1.762319 0.000000 2.0264401 0.7682045 0.6244416 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2594 LenP2D= 9448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.03D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -655.812963306936 -655.874550688752 -0.061587381816 -655.973985754643 -0.099435065892 -655.977780866445 -0.003795111801 -655.984863421785 -0.007082555341 -655.986223410341 -0.001359988556 -655.986311197100 -0.000087786759 -655.986317123838 -0.000005926738 -655.986318898250 -0.000001774412 -655.986274166211 0.000044732039 -655.986274263218 -0.000000097007 -655.986274257941 0.000000005276 -655.986274330620 -0.000000072679 -655.986274336382 -0.000000005761 -655.986274336471 -0.000000000090 -655.986274336511 -0.000000000039 -655.986274336512 -0.000000000001 -655.986274337 17 6.537949453468e+02 -2.795014641741e+03 8.603123639004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667163. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01209915e+00 -1.60972358e-01 6.60243843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 7 7 7 6 6 6 6 6 1 1 1 1 0.028351931 0.062174884 -0.002402020 -0.000613167 -0.036120452 0.063353335 0.003092506 -0.042513893 -0.059254422 -0.004234401 0.000093541 -0.001064061 0.014330565 -0.000760315 -0.000025405 0.007675161 0.006026147 0.004006132 -0.013059992 0.008209582 -0.000076723 -0.032727644 0.014738452 -0.001595517 0.009214499 -0.012272645 -0.001622664 -0.003113001 -0.001426507 0.000126553 0.003498139 0.004481434 0.000668771 -0.006178048 0.001898804 -0.000444992 -0.000503943 -0.002856312 0.000107515 0.006479988 -0.005412366 -0.000653771 -0.012212593 0.003739645 -0.001122730 0.063353335 0.019864202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.003164637409 -656.003192246396 -0.000027608987 -656.003192017337 0.000000229059 -656.003192495377 -0.000000478040 -656.003192516294 -0.000000020917 -656.003192526678 -0.000000010383 -656.003192527029 -0.000000000352 -656.003192527120 -0.000000000091 -656.003192527126 -0.000000000005 -656.003192527 9 6.532238789144e+02 -2.781566226082e+03 8.540605523903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667299. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 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 -24.297432 -24.294247 -24.294199 -14.051065 -14.031103 -14.025731 -10.147923 -10.024650 -10.006667 -9.973495 -9.948403 -1.182714 -1.106283 -1.101931 -0.945662 -0.886069 -0.827078 -0.750771 -0.675486 -0.622461 -0.599580 -0.541157 -0.533337 -0.509860 -0.503853 -0.477234 -0.464038 -0.443362 -0.416835 -0.399338 -0.379918 -0.379654 -0.355264 -0.349262 -0.343765 -0.338195 -0.334139 -0.291642 -0.274147 -0.236078 -0.225163 -0.099662 -0.077006 0.033184 0.033878 0.041932 0.058494 0.079814 0.101709 0.102030 0.123258 0.133314 0.154631 0.196999 0.214448 0.219021 0.233537 0.235878 0.268909 0.295788 0.301471 0.315792 0.316880 0.338250 0.347215 0.355947 0.369031 0.380309 0.395687 0.407640 0.413474 0.431265 0.479601 0.503722 0.523859 0.533769 0.578243 0.616565 0.634423 0.650838 0.658200 0.721349 0.730947 0.770374 0.780636 0.805225 0.827406 0.863134 0.878224 0.888889 0.916079 0.947989 0.968854 1.007919 1.036182 1.067906 1.092182 1.117355 1.174127 1.184687 1.277586 1.337819 1.409063 1.469671 1.772389 1.888294 2.200628 22.250880 22.374203 22.478636 22.485495 22.637118 31.437113 31.487575 31.528903 52.903302 52.947245 53.069226 37.166314 37.166907 37.167075 22.045793 22.045120 22.045663 15.965002 15.957561 15.954750 15.955709 15.954487 3.291389 3.871815 3.875368 1.834756 1.957954 2.112087 1.795020 2.100523 1.759953 2.330345 1.794964 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-1.35682 -0.47541 1.70152 0.01490 -0.17183 -1.19791 -0.25385 0.30660 0.00007 -1.58743 0.18668 -0.02907 -0.30581 -0.36077 -0.34328 0.00482 0.33031 -0.31508 -0.00229 -0.10001 -0.56520 -0.17581 -0.51517 -0.00568 -0.19193 -0.11842 -0.01533 0.00773 0.03157 -0.04270 0.00810 -0.01600 0.01260 -0.01358 0.00033 -0.01501 0.00750 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13103 0.86121 1.03382 0.90543 1.27375 1.23086 1.40557 0.40701 0.39095 0.49715 1.13104 0.86124 1.03158 0.91336 1.40472 1.32506 1.17658 0.49150 0.45272 0.37219 1.13104 0.86124 1.03161 0.91320 1.39952 1.28271 1.22421 0.48814 0.42855 0.39909 1.15971 0.83035 0.88598 0.73458 0.92885 1.13495 0.87858 -0.07420 0.26433 0.29141 1.15981 0.83024 0.89474 0.75242 1.04308 1.02280 0.84865 0.10312 0.06919 0.28613 1.15906 0.83133 0.82012 0.74216 0.98076 0.97790 1.19637 0.17162 0.21430 0.52509 1.17435 0.81426 0.78158 0.33410 0.88709 0.88027 0.80440 -0.00055 0.19208 0.22893 1.17489 0.81373 0.82130 0.32260 0.88453 0.70441 0.69018 0.10848 0.06980 0.06007 1.17445 0.81418 0.78329 0.23306 0.86555 0.90638 0.76719 -0.04922 0.08725 0.17892 1.17432 0.81422 0.75278 0.47862 0.94382 0.89273 0.80279 0.17619 -0.00870 0.25565 1.17447 0.81413 0.77675 0.46583 0.86650 0.97370 0.72882 0.09448 0.14838 0.20804 0.51014 0.25703 0.51418 0.23006 0.48395 0.17007 0.49154 0.18247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F N N N C C C C C H H H H -0.136782 -0.159994 -0.159292 -0.034540 -0.010161 -0.618716 -0.096508 0.350017 0.238951 -0.282423 -0.251111 0.232823 0.255765 0.345988 0.325984 0.00000 -3.05658616e+00 -1.56155451e-01 -7.61834527e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7691 -0.3969 -0.1936 7.7816 -47.7566 -58.5411 -64.6153 2.5772 0.1273 -0.2452 9.2144 -1.5701 -7.6443 2.5772 0.1273 -0.2452 -56.5238 -13.2326 -3.6320 -21.5158 -17.0374 -2.4034 12.3160 0.1882 -1.1078 1.3602 -1099.6256 -450.5461 -137.2929 73.5336 -12.4656 27.5633 5.5434 -18.2898 11.8817 -258.7596 -271.6101 -117.3096 0.7092 -4.7341 6.8652 0 -656.0031925 8.22E-9 4.644E-5 6.8506689,-1.1673046,-5.6833643,1.9160773,0.0946807,-0.1823043 C01 [X(C5H4F3N3)] -3.0565862 -0.1561555 -0.0761835 @ 0.000031966 -0.000001013 -0.000015293 0.000015338 -0.000036216 0.000036686 0.000008277 0.000040004 0.000094422 0.000118037 0.000062659 0.000035739 0.000018027 -0.000066799 0.000051871 -0.000031039 0.000023090 -0.000091358 -0.000039032 -0.000033705 -0.000120963 -0.000009014 -0.000011043 -0.000094656 -0.000050394 0.000000604 0.000037552 -0.000076726 -0.000018468 -0.000021314 0.000044691 0.000044030 0.000032806 0.000009665 -0.000001213 0.000011752 -0.000036012 -0.000003660 -0.000010629 -0.000006117 0.000013615 0.000014572 0.000002335 -0.000011886 0.000038811 159.06880959999995 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244056 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H4F3N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 159.06880959999995 0 1 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11050.inp" -scrdir="/scratch/" chk=000244056-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 000244056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 14 14 14 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 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 (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| 0.000134 0.000053 0.148111 0.042928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.2786138379 118 280 118 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06880959999995 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.263350 0.000000 2.263374 2.270430 0.000000 3.650358 2.901011 2.882619 0.000000 2.708782 3.443377 3.462942 2.441881 0.000000 5.962444 5.042826 5.023118 2.332603 4.183574 0.000000 2.447226 2.430600 2.431978 1.356023 1.357033 3.557681 0.000000 1.399522 1.416883 1.416570 2.423546 2.465800 4.754214 1.527047 0.000000 4.766517 4.182026 4.171422 1.373905 2.813289 1.371973 2.320091 3.689276 0.000000 4.977074 4.912717 4.916980 2.437182 2.443996 2.467002 2.704400 4.231015 1.432795 0.000000 4.084879 4.560283 4.576675 2.771513 1.376397 3.702578 2.296687 3.702840 2.418996 1.401362 0.000000 6.039976 5.973431 5.978251 3.433791 3.429085 2.767903 3.798041 5.324732 2.213445 1.093724 2.177326 0.000000 4.680718 5.447490 5.470696 3.865461 2.098884 4.628026 3.279571 4.561464 3.428857 2.176967 1.094661 2.528047 0.000000 6.087032 4.885891 4.856162 2.483579 4.716938 1.019044 3.831852 4.767164 2.058736 3.369124 4.477731 3.776537 5.473973 0.000000 6.844306 6.009208 5.991909 3.275302 4.829210 1.016284 4.405041 5.694340 2.095161 2.714204 4.091417 2.595178 4.862709 1.762319 0.000000 C5H4F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06880959999995 AuxInfo=1/0/N:10,11,9,7,8,1,2,3,6,5,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,10.2,11.2/rA:15FFFN2N2NC3CC3C3C3HHHH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s9;s5s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 2.0264402 0.7682045 0.6244416 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= 2775 NPrTT= 14778 LenC2= 2594 LenP2D= 9448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.03D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -655.821353038454 -655.883729866178 -0.062376827723 -655.991171475046 -0.107441608869 -655.996361799277 -0.005190324231 -656.001601085330 -0.005239286053 -656.003098872448 -0.001497787119 -656.003178897229 -0.000080024781 -656.003186392983 -0.000007495754 -656.003187915733 -0.000001522750 -656.003186971528 0.000000944205 -656.003187044931 -0.000000073403 -656.003187054833 -0.000000009902 -656.003187103589 -0.000000048756 -656.003187109576 -0.000000005987 -656.003187109700 -0.000000000125 -656.003187109721 -0.000000000021 -656.003187109725 -0.000000000004 -656.003187110 17 6.532238433892e+02 -2.781566186716e+03 8.540605423789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25667491. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25655894. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 1.87D+02 7.66D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 7.21D+01 1.80D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 4.35D-01 1.13D-01. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 6.47D-04 3.79D-03. 40 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 1.03D-07 3.86D-05. 9 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 1.25D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 5.73D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 232 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.265 7.445 86.336 -0.024 -0.001 38.645 181.673 27.772 189.787 -0.102 -0.010 61.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.100S 2018-01-19T21:24:37.000+01:00 -24.29744 -24.29424 -24.29420 -14.05107 -14.03110 -14.02573 -10.14792 -10.02465 -10.00667 -9.97350 -9.94840 -1.18271 -1.10628 -1.10193 -0.94566 -0.88607 -0.82708 -0.75077 -0.67549 -0.62246 -0.59958 -0.54116 -0.53334 -0.50986 -0.50385 -0.47723 -0.46404 -0.44336 -0.41684 -0.39934 -0.37992 -0.37965 -0.35526 -0.34926 -0.34376 -0.33820 -0.33414 -0.29164 -0.27415 -0.23608 -0.22517 -0.09966 -0.07701 0.03318 0.03388 0.04193 0.05849 0.07981 0.10170 0.10202 0.12326 0.13330 0.15463 0.19697 0.21446 0.21902 0.23353 0.23580 0.26891 0.29579 0.30144 0.31579 0.31688 0.33825 0.34721 0.35595 0.36902 0.38031 0.39568 0.40763 0.41346 0.43126 0.47958 0.50374 0.52386 0.53376 0.57825 0.61656 0.63444 0.65083 0.65818 0.72135 0.73096 0.77037 0.78064 0.80521 0.82737 0.86313 0.87822 0.88889 0.91608 0.94799 0.96886 1.00790 1.03614 1.06790 1.09217 1.11734 1.17413 1.18468 1.27758 1.33781 1.40904 1.46967 1.77238 1.88828 2.20062 22.25088 22.37420 22.47863 22.48549 22.63712 31.43711 31.48757 31.52890 52.90330 52.94724 53.06923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F N N N C C C C C H H H H -0.136789 -0.160000 -0.159292 -0.034483 -0.010094 -0.618709 -0.096641 0.350042 0.238922 -0.282359 -0.251160 0.232820 0.255776 0.345986 0.325983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F N N N C C C C C -0.136789 -0.160000 -0.159292 -0.034483 -0.010094 0.053260 -0.096641 0.350042 0.238922 -0.049539 0.004616 0.00000 -3.05229228e+00 -2.37339536e-01 -3.99050746e-03 9.52651669e+01 7.44456368e+00 8.63360338e+01 -2.44125327e-02 -1.38242721e-03 3.86447658e+01 -10.2615 -0.0008 -0.0007 0.0001 1.6723 5.4167 15.8110 110.1545 161.0465 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 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 10.6802 110.1483 161.0443 187.8093 292.3481 307.1497 327.6642 409.4137 428.0724 457.0318 485.5178 516.7565 545.4189 559.3162 630.5122 685.1769 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