Gaussian 09 GINC-KIMIK2021 CBGUSER 000235713 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.08589999999992 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10405.inp" -scrdir="/scratch/" chk=000235713.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 000235713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 19 13 5 5 7 9 17 18 8 10 11 13 10 12 14 12 15 16 1.3752 0.9967 1.2094 1.2158 1.2148 1.508 1.3853 1.0055 1.0059 1.4021 1.3877 1.4137 1.4748 1.4207 1.4201 1.0904 1.3846 1.0974 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 4 9 9 17 5 5 8 7 7 11 6 6 10 7 7 9 8 8 12 9 9 11 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 4 7 7 17 18 18 8 10 10 11 13 13 10 12 12 9 14 14 12 15 15 11 16 16 2 8 8 112.7567 126.3206 116.6984 116.9122 120.5268 120.6341 116.1479 121.4675 116.1504 122.3624 118.0536 125.1504 116.796 119.9018 120.4232 119.6354 118.8506 120.7594 120.3896 121.2744 118.5289 120.1967 119.8016 120.1856 120.0112 119.8896 111.472 128.589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 3 3 4 4 17 17 18 18 5 5 10 10 5 5 8 8 7 7 13 13 7 7 11 11 6 6 12 12 6 6 10 10 8 8 15 15 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 2 8 8 10 8 10 10 12 10 12 11 13 11 13 9 14 9 14 12 15 12 15 1 2 1 2 7 14 7 14 11 16 11 16 9 16 9 16 -4.8839 177.4571 121.8023 -59.7738 -61.0228 117.401 171.652 -10.6449 10.9539 -171.3431 176.55 -3.4535 -1.775 178.2215 -177.4685 2.7615 0.9399 -178.83 1.4761 -178.524 -178.5207 1.4792 -28.3132 154.2837 151.6834 -25.7197 177.9434 -2.2858 0.2221 179.9929 -178.2031 1.3276 -0.4939 179.0368 -0.3737 -179.9052 179.6264 0.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3815 LenP2D= 13553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.50D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00795 0.01493 0.01673 0.01755 0.01882 0.01888 0.01992 0.02005 0.02047 0.02083 0.02100 0.02151 0.03086 0.05977 0.10144 0.15572 0.15794 0.15864 0.16000 0.16008 0.16037 0.22458 0.23428 0.24157 0.24575 0.24790 0.24981 0.25069 0.25629 0.26454 0.30126 0.33389 0.33993 0.34832 0.35043 0.38260 0.40493 0.41820 0.43007 0.45287 0.46695 0.46889 0.47955 0.48202 0.48400 0.48981 0.50378 0.62410 0.96744 0.99359 RFO step: Lambda=-6.43430962D-08. 1 2 0.00071163 0.00000063 0.00000057 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64011 1.87882 2.37189 2.43882 2.42879 2.81774 2.61841 1.92069 1.92087 2.68429 2.64886 2.68421 2.80777 2.69340 2.69878 2.06819 2.64797 2.06871 2.07065 1.91183 2.17765 2.04974 2.05407 2.10928 2.11345 2.06045 2.12688 2.01156 2.14091 2.03456 2.20293 2.04330 2.10323 2.11360 2.06629 2.09162 2.07814 2.11321 2.13122 2.05080 2.10103 2.10054 2.09017 2.09239 2.13532 1.96505 2.17997 -0.12659 3.09229 2.47779 -0.75544 -0.72368 2.32628 -3.12237 0.00612 0.02314 -3.13155 2.99271 -0.22578 -0.05042 3.01428 -3.02111 0.09834 0.02803 -3.13570 0.03094 -3.12832 -3.04099 0.08293 -0.48683 2.73438 2.57752 -0.48445 -3.13923 0.02496 0.01511 -3.10388 3.12067 -0.00607 -0.03375 3.12270 0.01028 3.13701 -3.11314 0.01358 0.00001 -0.00001 -0.00010 -0.00002 0.00012 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -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 0.00007 0.00002 -0.00009 0.00008 0.00013 -0.00006 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00013 -0.00011 0.00003 0.00000 -0.00002 -0.00005 -0.00006 0.00008 -0.00042 -0.00014 0.00103 0.00117 0.00096 0.00110 -0.00020 -0.00035 0.00049 0.00034 0.00015 0.00030 0.00000 0.00014 -0.00016 -0.00015 -0.00002 -0.00001 0.00005 0.00006 -0.00008 -0.00007 -0.00205 -0.00175 -0.00190 -0.00160 -0.00016 -0.00017 -0.00001 -0.00002 0.00020 0.00017 0.00005 0.00003 -0.00008 -0.00005 -0.00009 -0.00007 0.00005 -0.00003 -0.00007 -0.00006 0.00009 -0.00006 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00011 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00026 -0.00012 0.00015 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00006 0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00003 0.00013 -0.00012 0.00000 0.00010 -0.00005 -0.00060 -0.00072 -0.00060 -0.00072 -0.00084 -0.00078 0.00068 0.00075 0.00013 0.00028 0.00025 0.00040 -0.00001 0.00005 -0.00012 -0.00007 -0.00012 -0.00012 -0.00026 -0.00026 -0.00004 -0.00020 0.00012 -0.00005 -0.00008 -0.00013 -0.00014 -0.00019 0.00020 0.00014 0.00027 0.00020 -0.00014 -0.00007 -0.00013 -0.00006 0.00011 -0.00001 -0.00016 0.00002 0.00022 -0.00012 0.00001 -0.00002 -0.00003 -0.00005 0.00005 -0.00003 -0.00010 0.00002 -0.00004 -0.00005 -0.00001 0.00001 -0.00002 -0.00023 -0.00011 0.00013 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00018 -0.00017 0.00002 0.00003 -0.00005 0.00009 -0.00018 0.00009 -0.00032 -0.00019 0.00043 0.00046 0.00036 0.00038 -0.00104 -0.00113 0.00117 0.00109 0.00028 0.00058 0.00025 0.00055 -0.00016 -0.00010 -0.00014 -0.00008 -0.00007 -0.00006 -0.00034 -0.00033 -0.00209 -0.00195 -0.00179 -0.00165 -0.00023 -0.00030 -0.00015 -0.00021 0.00040 0.00031 0.00032 0.00023 -0.00021 -0.00012 -0.00023 -0.00013 2.64022 1.87880 2.37173 2.43883 2.42901 2.81762 2.61842 1.92067 1.92084 2.68424 2.64890 2.68418 2.80767 2.69342 2.69874 2.06814 2.64797 2.06873 2.07064 1.91159 2.17754 2.04987 2.05406 2.10929 2.11344 2.06044 2.12680 2.01163 2.14092 2.03459 2.20293 2.04330 2.10323 2.11358 2.06629 2.09159 2.07817 2.11320 2.13121 2.05098 2.10086 2.10055 2.09020 2.09233 2.13540 1.96487 2.18006 -0.12691 3.09210 2.47822 -0.75498 -0.72332 2.32666 -3.12341 0.00500 0.02431 -3.13046 2.99299 -0.22520 -0.05017 3.01483 -3.02127 0.09824 0.02789 -3.13578 0.03087 -3.12838 -3.04133 0.08260 -0.48892 2.73243 2.57574 -0.48609 -3.13946 0.02466 0.01497 -3.10410 3.12108 -0.00576 -0.03343 3.12292 0.01007 3.13689 -3.11337 0.01345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000022 0.003889 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052926e-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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 19 13 5 5 7 9 17 18 8 10 11 13 10 12 14 12 15 16 1.3971 0.9942 1.2552 1.2906 1.2853 1.4911 1.3856 1.0164 1.0165 1.4205 1.4017 1.4204 1.4858 1.4253 1.4281 1.0944 1.4012 1.0947 1.0957 -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 = 0.0|-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 A24 A25 A26 A27 A28 13 3 3 4 9 9 17 5 5 8 7 7 11 6 6 10 7 7 9 8 8 12 9 9 11 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 4 7 7 17 18 18 8 10 10 11 13 13 10 12 12 9 14 14 12 15 15 11 16 16 2 8 8 109.5396 124.7704 117.4416 117.6897 120.8529 121.0915 118.0552 121.8611 115.2539 122.6654 116.5719 126.2184 117.0724 120.5061 121.1001 118.3897 119.8411 119.0685 121.078 122.1098 117.5022 120.3802 120.3519 119.7578 119.8849 122.3447 112.5893 124.9032 -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 19 19 3 3 4 4 17 17 18 18 5 5 10 10 5 5 8 8 7 7 13 13 7 7 11 11 6 6 12 12 6 6 10 10 8 8 15 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 2 8 8 10 8 10 10 12 10 12 11 13 11 13 9 14 9 14 12 15 12 15 1 2 1 2 7 14 7 14 11 16 11 16 9 16 9 -7.2533 177.175 141.9668 -43.2833 -41.4638 133.286 -178.8987 0.3508 1.3259 -179.4246 171.4696 -12.9361 -2.8887 172.7057 -173.0968 5.6347 1.6062 -179.6624 1.7728 -179.2396 -174.2361 4.7514 -27.8935 156.6685 147.6813 -27.7567 -179.8645 1.4301 0.866 -177.8395 178.8014 -0.3477 -1.9336 178.9173 0.5892 179.7372 -178.3698 -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 0 176.08589999999992 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13229 0.85947 0.94677 0.88256 1.02758 1.22327 1.22094 0.24533 0.43989 0.46213 1.13244 0.85923 0.97211 0.83831 1.24558 1.08446 1.08226 0.38890 0.25800 0.35655 1.13262 0.85889 0.98576 0.90237 1.22225 1.10904 1.01253 0.39409 0.30429 0.23704 1.13262 0.85888 0.98646 0.90200 1.05178 1.26041 1.03021 0.28036 0.40012 0.25062 1.15951 0.83056 0.89906 0.57768 0.99909 1.00825 0.96748 0.21310 0.21572 0.10800 1.15903 0.83136 0.81636 0.75479 0.95681 0.99472 1.21012 0.18269 0.21600 0.54840 1.17438 0.81376 0.76901 0.36146 0.88439 0.86145 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176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.324564 0.000000 3.676942 5.416525 0.000000 2.786436 4.026410 2.282399 0.000000 2.845701 4.274204 1.290565 1.285260 0.000000 6.420848 6.520538 5.120021 5.851513 4.880537 0.000000 2.924701 3.714961 2.379608 2.378296 1.491084 3.713967 0.000000 2.398790 2.432528 3.603468 2.957685 2.545018 4.263599 1.420466 0.000000 5.073317 5.159896 4.237631 4.685567 3.768796 1.385604 2.446317 2.878086 0.000000 4.277863 4.900668 2.829839 3.478109 2.443667 2.440563 1.401714 2.476253 1.425284 0.000000 3.625481 2.912062 4.764584 4.284245 3.805536 3.724488 2.416694 1.420423 2.454681 2.814528 0.000000 4.791424 4.309751 5.027375 4.989165 4.284813 2.450248 2.802153 2.469215 1.428130 2.450837 1.401247 0.000000 1.397087 1.255150 4.190446 3.053124 3.098665 5.741002 2.592186 1.485806 4.356768 3.868848 2.479161 3.789151 0.000000 4.937557 5.843664 2.534640 3.698269 2.601718 2.705923 2.157150 3.453027 2.199927 1.094442 3.908464 3.454815 4.744724 0.000000 3.908505 2.575095 5.709199 4.997275 4.689212 4.616771 3.403573 2.156876 3.449824 3.909104 1.094716 2.171051 2.627540 5.002909 0.000000 5.729608 4.963089 6.102862 6.053681 5.379389 2.697977 3.897822 3.455169 2.189429 3.447146 2.166611 1.095742 4.643973 4.370059 2.500887 0.000000 7.108705 6.953990 6.103599 6.721919 5.798587 1.016388 4.538807 4.865229 2.097000 3.366109 4.059153 2.667631 6.308775 3.719159 4.782687 2.482985 0.000000 6.865066 7.224167 4.993727 6.008843 4.980337 1.016481 4.050114 4.865445 2.099473 2.658300 4.549899 3.375624 6.339169 2.492310 5.510775 3.711622 1.743013 0.000000 0.994227 2.407611 4.493293 3.392285 3.696231 7.384130 3.891039 3.258676 6.024645 5.259439 4.386511 5.641299 1.967100 5.912388 4.480542 6.524474 8.043458 7.850481 0.000000 1.1160443 0.6866617 0.4518164 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3815 LenP2D= 13493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.48D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.469890006671 -679.473518118745 -0.003628112073 -677.600758996221 1.872759122524 -679.560682501685 -1.959923505464 -679.694100752103 -0.133418250418 -679.630740827494 0.063359924609 -679.814689175919 -0.183948348425 -679.842045157261 -0.027355981342 -679.843964337030 -0.001919179769 -679.844174435184 -0.000210098154 -679.844178307955 -0.000003872771 -679.844183233452 -0.000004925497 -679.844180011827 0.000003221625 -679.844165031070 0.000014980757 -679.844181854418 -0.000016823348 -679.844182552133 -0.000000697715 -679.844182559608 -0.000000007476 -679.844182610321 -0.000000050713 -679.844182614617 -0.000000004296 -679.844182615087 -0.000000000470 -679.844182615125 -0.000000000039 -679.844182615150 -0.000000000024 -679.844182615 22 6.777563567276e+02 -3.155222592727e+03 1.016447110600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50287081e+00 4.15788735e-01 2.77184155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011573364 -0.022739513 0.016906750 0.016638269 0.063561542 -0.030114185 -0.007907830 -0.058639395 0.076794683 0.060825686 -0.007994022 -0.074776827 -0.050822294 0.060904693 -0.003295649 0.003916432 0.000849554 0.003639242 0.002843733 -0.003242948 0.003825550 0.005663335 0.010332316 -0.004788667 -0.007061536 -0.004111317 -0.003312981 -0.006004799 -0.000035041 0.001290755 0.006901319 0.007219507 -0.001326949 -0.006696237 -0.000861145 -0.000397713 -0.012811366 -0.042456185 0.019480307 -0.000212648 -0.002950198 -0.000095114 0.000929135 -0.002169659 0.000538122 -0.003985863 0.002625507 -0.000256868 -0.006602371 0.008967316 -0.001706168 -0.001889481 -0.010839171 0.000110223 -0.005296848 0.001578160 -0.002514510 0.076794683 0.024556788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.863161873720 -679.863283477887 -0.000121604167 -679.863282613806 0.000000864081 -679.863284216790 -0.000001602984 -679.863284680103 -0.000000463313 -679.863284984841 -0.000000304738 -679.863285019535 -0.000000034694 -679.863285020777 -0.000000001242 -679.863285020882 -0.000000000106 -679.863285020886 -0.000000000003 -679.863285020902 -0.000000000016 -679.863285021 11 6.769124275610e+02 -3.131673387109e+03 1.005304064500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.810596 -18.803837 -18.802327 -18.766661 -14.212183 -14.045663 -10.043677 -9.993259 -9.987051 -9.948210 -9.941156 -9.939746 -9.936020 -1.112351 -1.017699 -0.957246 -0.936917 -0.880875 -0.815671 -0.741988 -0.716351 -0.657652 -0.617310 -0.571192 -0.559686 -0.518561 -0.503644 -0.481585 -0.468128 -0.462042 -0.448493 -0.421172 -0.414080 -0.413719 -0.396110 -0.383950 -0.373182 -0.350839 -0.336717 -0.309351 -0.280746 -0.269221 -0.263775 -0.255562 -0.238086 -0.235162 -0.211604 -0.134729 -0.085020 -0.064471 -0.012678 0.029477 0.038445 0.051625 0.077532 0.080738 0.105766 0.128755 0.132735 0.146481 0.149626 0.171565 0.184513 0.209314 0.218336 0.228310 0.242676 0.254955 0.266932 0.272681 0.283856 0.311805 0.323183 0.326836 0.337313 0.348795 0.360846 0.368560 0.376181 0.380523 0.391160 0.396654 0.407634 0.415983 0.428371 0.468752 0.477989 0.483517 0.500210 0.506285 0.540884 0.560100 0.590089 0.598308 0.612224 0.614717 0.629072 0.639828 0.646590 0.678151 0.696602 0.728293 0.732511 0.753152 0.778756 0.805147 0.835772 0.836622 0.859963 0.869958 0.885668 0.890224 0.935510 0.962836 0.969633 1.001679 1.061685 1.071213 1.101357 1.148502 1.188605 1.260130 1.317631 1.385121 1.422441 1.556050 1.583114 1.671643 1.760232 22.220670 22.472928 22.539440 22.556936 22.652425 22.672553 22.751112 31.322525 31.456362 41.448576 41.455135 41.527960 41.556695 29.115977 29.116549 29.116873 29.117172 22.047124 22.046706 15.956934 15.957567 15.953948 15.953262 15.953333 15.954524 15.954710 2.503174 2.507967 2.827478 2.845519 1.849905 1.677034 1.801631 1.720400 1.927699 1.734999 1.630547 1.847937 1.405790 2.153122 1.738190 1.702739 1.748468 2.303412 1.750241 1.889455 1.791561 1.637584 1.569751 1.320626 1.495344 2.240170 1.461287 2.266559 1.680370 2.344527 2.357739 2.416492 2.432838 1.630982 2.580959 2.032016 1.623308 2.064582 1.287749 1.909851 2.307484 1.251767 1.937301 2.196009 1.977247 1.451645 2.117767 1.820040 2.435637 1.385541 2.325325 2.423718 1.788681 1.357398 1.849223 1.337821 1.272850 1.395066 1.449484 1.807939 1.934127 2.205838 2.115582 1.961401 1.765295 1.778198 1.962491 1.895276 2.058919 2.305319 1.764838 2.356681 2.270105 2.369912 2.424286 1.666147 2.472499 2.184636 2.996038 2.404815 3.105934 2.672469 2.245550 2.383658 2.451903 2.505311 2.310348 2.367150 2.375904 2.352476 2.433745 2.707934 2.703313 2.593202 2.590812 2.733158 2.739322 2.909113 2.976419 2.807965 2.905740 2.926847 2.944644 2.943497 2.807057 2.723962 2.799796 2.740401 2.998240 3.361913 3.499847 3.220533 4.913796 4.891121 5.245281 5.319846 57.412461 57.405417 57.401738 57.404431 57.396550 57.399603 57.384214 80.067560 80.071151 105.854571 105.850851 105.842260 105.838891 6.769124275610D+02 PT1300.800S 2017-12-17T02:59:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.440211 -0.217848 -0.158875 -0.153470 0.021558 -0.670292 0.320563 0.147243 0.534944 -0.527580 -0.333692 -0.429641 0.118586 0.258583 0.271764 0.239095 0.314460 0.315094 0.389721 0.00000 -14.04566 -10.04368 -9.99326 -9.98705 -9.94821 -9.94116 -9.93975 -9.93602 -1.11235 -1.01770 -0.95725 -0.93692 -0.88088 -0.81567 -0.74199 -0.71635 -0.65765 -0.61731 -0.57119 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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 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 -18.81060 -18.80384 -18.80233 -18.76666 -14.21218 -14.04566 -10.04368 -9.99326 -9.98705 -9.94821 -9.94116 -9.93975 -9.93602 -1.11235 -1.01770 -0.95725 -0.93692 -0.88088 -0.81567 -0.74199 -0.71635 -0.65765 -0.61731 -0.57119 -0.55969 -0.51856 -0.50364 -0.48158 -0.46813 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85938 0.95316 0.89143 1.03168 1.21792 1.19840 0.24886 0.44286 0.44543 1.13254 0.85915 0.97579 0.86098 1.24451 1.04463 1.08343 0.41091 0.26575 0.36876 1.13277 0.85882 0.99233 0.93083 1.23355 1.03415 1.01485 0.41343 0.28226 0.30353 1.13278 0.85878 0.99425 0.93124 0.98104 1.31030 0.98863 0.26142 0.43260 0.28812 1.15967 0.83051 0.89396 0.65419 0.97292 0.98336 0.94982 0.18328 0.17976 0.17571 1.15903 0.83141 0.81263 0.75870 0.95395 0.99289 1.20945 0.18504 0.24120 0.54278 1.17440 0.81381 0.76717 0.38822 0.88140 0.84907 0.83198 -0.11429 -0.12700 0.19181 1.17425 0.81397 0.74883 0.44095 0.89657 0.89953 0.84079 -0.04331 -0.16991 0.22254 1.17445 0.81410 0.77222 0.30375 0.84192 0.94321 0.77001 -0.08004 -0.26723 0.17285 1.17427 0.81408 0.74447 0.57236 0.89838 0.94039 0.80896 0.16818 0.16471 0.24564 1.17441 0.81399 0.75713 0.56633 0.91807 0.95259 0.73135 0.03894 0.15944 0.21740 1.17432 0.81414 0.74666 0.54832 0.93012 0.89980 0.80403 0.18257 0.07836 0.25238 1.17461 0.81389 0.80498 0.23018 0.88311 0.81110 0.75294 0.14384 0.12708 0.13652 0.50731 0.22560 0.50951 0.21565 0.51306 0.25282 0.49281 0.18574 0.49242 0.18397 0.47127 0.13994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.421471 -0.246457 -0.196515 -0.179156 0.016815 -0.687073 0.343434 0.175788 0.554765 -0.531450 -0.329660 -0.430689 0.121763 0.267097 0.274835 0.234120 0.321455 0.323601 0.388797 0.00000 -2.66721292e+00 5.67166464e-01 2.12958070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7794 1.4416 0.5413 6.9521 -48.7357 -81.4731 -79.2445 1.4399 5.1716 3.5454 21.0821 -11.6553 -9.4267 1.4399 5.1716 3.5454 -59.6323 -4.3609 -11.8367 -41.2975 -4.4377 13.0847 11.1030 -3.1478 -5.9748 10.0148 -1092.0619 -1101.0619 -161.8680 10.3993 43.8118 -35.5444 71.1884 -28.1251 46.5282 -456.7026 -334.8060 -212.1987 19.3855 8.2086 3.1721 0 -679.863285 4.782E-9 4.032E-5 15.6739902,-8.6654387,-7.0085515,1.0705494,3.8449624,2.6358917 C01 [X(C7H6N2O4)] -2.6672129 0.5671665 0.2129581 @ -0.000001093 -0.000013247 0.000028329 -0.000037873 -0.000086016 0.000043814 0.000021412 0.000008095 -0.000032198 0.000086942 -0.000004853 -0.000093010 -0.000134227 0.000028833 0.000114005 -0.000002467 -0.000011052 -0.000052015 0.000067989 -0.000021061 -0.000019518 0.000037071 -0.000020543 0.000024626 -0.000008656 0.000008503 0.000009024 -0.000017416 -0.000023413 -0.000007415 -0.000000436 -0.000010411 0.000009519 0.000001052 0.000002243 0.000007568 -0.000004999 0.000107974 -0.000071661 0.000003986 0.000016086 -0.000001985 -0.000015013 0.000009963 0.000006592 0.000005603 -0.000003428 0.000010851 0.000007927 -0.000015700 0.000020806 0.000005043 0.000014600 0.000011341 -0.000014845 0.000013427 -0.000008670 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235713 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11052.inp" -scrdir="/scratch/" chk=000235713-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 000235713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000043 0.005928 0.001930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.560379e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.5936187147 142 336 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.324563 0.000000 3.676942 5.416525 0.000000 2.786435 4.026410 2.282398 0.000000 2.845702 4.274204 1.290565 1.285260 0.000000 6.420848 6.520538 5.120022 5.851513 4.880537 0.000000 2.924701 3.714961 2.379608 2.378295 1.491083 3.713968 0.000000 2.398790 2.432528 3.603469 2.957685 2.545018 4.263600 1.420467 0.000000 5.073317 5.159896 4.237631 4.685566 3.768795 1.385605 2.446317 2.878086 0.000000 4.277863 4.900668 2.829840 3.478108 2.443667 2.440563 1.401714 2.476253 1.425283 0.000000 3.625482 2.912062 4.764585 4.284245 3.805537 3.724488 2.416695 1.420423 2.454681 2.814529 0.000000 4.791425 4.309750 5.027375 4.989164 4.284812 2.450248 2.802153 2.469215 1.428130 2.450837 1.401247 0.000000 1.397087 1.255150 4.190446 3.053124 3.098665 5.741002 2.592186 1.485806 4.356768 3.868847 2.479162 3.789151 0.000000 4.937558 5.843664 2.534640 3.698269 2.601719 2.705923 2.157151 3.453027 2.199927 1.094442 3.908464 3.454814 4.744724 0.000000 3.908506 2.575096 5.709200 4.997275 4.689212 4.616771 3.403573 2.156876 3.449823 3.909104 1.094716 2.171051 2.627540 5.002909 0.000000 5.729609 4.963089 6.102862 6.053681 5.379389 2.697976 3.897822 3.455169 2.189429 3.447146 2.166611 1.095742 4.643973 4.370059 2.500887 0.000000 7.108705 6.953990 6.103599 6.721919 5.798588 1.016388 4.538807 4.865229 2.097000 3.366109 4.059153 2.667631 6.308775 3.719159 4.782687 2.482984 0.000000 6.865066 7.224167 4.993727 6.008842 4.980336 1.016481 4.050114 4.865445 2.099473 2.658300 4.549899 3.375623 6.339168 2.492310 5.510775 3.711622 1.743014 0.000000 0.994227 2.407611 4.493293 3.392285 3.696231 7.384130 3.891039 3.258677 6.024645 5.259440 4.386512 5.641299 1.967100 5.912388 4.480543 6.524475 8.043459 7.850481 0.000000 C7H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s5;s7;s6;s7s9;s8;s9s11;s1s2s8;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.1160443 0.6866617 0.4518164 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= 4095 NPrTT= 21612 LenC2= 3815 LenP2D= 13493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.48D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.468612553740 -679.476164351510 -0.007551797770 -677.511131394261 1.965032957249 -679.515361192402 -2.004229798141 -679.484094897708 0.031266294694 -679.804560424018 -0.320465526310 -679.845672731683 -0.041112307664 -679.862113651809 -0.016440920127 -679.863021605646 -0.000907953837 -679.863249145762 -0.000227540116 -679.863255605903 -0.000006460141 -679.863263828462 -0.000008222559 -679.863265087344 -0.000001258882 -679.863268942231 -0.000003854887 -679.863300028622 -0.000031086391 -679.863284155469 0.000015873152 -679.863300623842 -0.000016468372 -679.863301620672 -0.000000996830 -679.863301890443 -0.000000269771 -679.863301900816 -0.000000010373 -679.863301905049 -0.000000004234 -679.863301905422 -0.000000000373 -679.863301905498 -0.000000000076 -679.863301905494 0.000000000004 -679.863301905 24 6.769123307260e+02 -3.131673126543e+03 1.005303875196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 5.44D+02 1.66D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 2.25D+02 2.86D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 9.40D-01 1.30D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.06D-03 3.65D-03. 51 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.29D-07 4.74D-05. 11 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 2.76D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 4.46D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.668 -5.854 119.474 4.370 -8.090 52.734 358.883 -45.362 277.308 39.421 -49.382 115.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.200S 2017-12-17T03:02:46.000+01:00 -18.81060 -18.80383 -18.80233 -18.76666 -14.21219 -14.04567 -10.04368 -9.99326 -9.98706 -9.94822 -9.94116 -9.93975 -9.93603 -1.11235 -1.01770 -0.95724 -0.93692 -0.88088 -0.81567 -0.74199 -0.71635 -0.65765 -0.61731 -0.57119 -0.55969 -0.51856 -0.50364 -0.48159 -0.46813 -0.46204 -0.44849 -0.42118 -0.41408 -0.41372 -0.39611 -0.38395 -0.37319 -0.35084 -0.33672 -0.30936 -0.28075 -0.26922 -0.26378 -0.25556 -0.23809 -0.23516 -0.21161 -0.13473 -0.08502 -0.06448 -0.01268 0.02947 0.03845 0.05162 0.07753 0.08073 0.10576 0.12875 0.13273 0.14647 0.14962 0.17156 0.18452 0.20930 0.21833 0.22831 0.24263 0.25491 0.26692 0.27266 0.28385 0.31180 0.32315 0.32681 0.33729 0.34880 0.36084 0.36855 0.37613 0.38049 0.39113 0.39664 0.40763 0.41595 0.42836 0.46873 0.47798 0.48350 0.50019 0.50628 0.54089 0.56009 0.59008 0.59830 0.61222 0.61475 0.62908 0.63983 0.64659 0.67814 0.69661 0.72828 0.73253 0.75314 0.77876 0.80514 0.83579 0.83662 0.85996 0.86998 0.88568 0.89023 0.93552 0.96284 0.96964 1.00161 1.06166 1.07120 1.10137 1.14855 1.18861 1.26012 1.31761 1.38510 1.42243 1.55605 1.58311 1.67162 1.76019 22.22066 22.47292 22.53943 22.55693 22.65242 22.67255 22.75110 31.32253 31.45636 41.44857 41.45514 41.52796 41.55670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.421439 -0.246465 -0.196506 -0.179125 0.016815 -0.687068 0.343492 0.175754 0.554764 -0.531585 -0.329748 -0.430604 0.121715 0.267154 0.274889 0.234099 0.321457 0.323604 0.388795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.032643 -0.246465 -0.196506 -0.179125 0.016815 -0.042007 0.343492 0.175754 0.554764 -0.264431 -0.054858 -0.196505 0.121715 0.00000 -2.64047158e+00 -6.11014004e-01 -3.68513672e-01 1.62668448e+02 -5.85446554e+00 1.19473618e+02 4.36968225e+00 -8.08970894e+00 5.27340772e+01 -4.6781 -0.0011 -0.0010 -0.0004 5.3292 8.3256 38.2064 90.8474 92.3965 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 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 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