Gaussian 09 GINC-KIMIK2073 CBGUSER 000082449 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.09259999999995 0 1 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10163.inp" -scrdir="/scratch/" chk=000082449.chk nprocshared=4 mem=3GB #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 000082449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 14 5 5 6 6 9 10 11 20 21 9 10 14 11 12 13 13 15 16 17 18 19 1.2518 1.2519 1.2535 1.2535 1.4261 1.4225 1.4136 1.008 1.0122 1.3949 1.3949 1.4987 1.3948 1.3949 1.3949 1.3948 1.0871 1.0871 1.0984 1.0967 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 11 11 20 9 9 10 5 5 8 6 6 8 7 7 9 10 10 13 11 11 12 8 8 8 17 17 18 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 14 14 14 14 14 14 2 9 9 4 10 10 20 21 21 10 14 14 8 11 11 8 12 12 9 13 13 13 15 15 12 16 16 17 18 19 18 19 19 122.5173 118.744 118.7387 122.2386 118.8795 118.8819 122.4339 119.0161 118.5498 119.9986 120.1288 119.8726 119.9673 120.0317 120.001 121.1137 118.8853 120.0011 121.2065 118.793 120.0004 119.9965 122.2706 117.7329 120.0024 120.7678 119.2298 107.7869 110.058 127.0989 112.4448 93.8098 104.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 20 20 21 21 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 8 8 6 6 8 8 7 7 9 9 10 10 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 8 11 8 12 8 12 9 13 9 13 5 11 5 11 6 12 6 12 17 18 19 17 18 19 7 13 7 13 13 15 13 15 12 16 12 16 11 16 11 16 0.0046 179.9484 179.979 -0.0772 179.9989 -0.006 -0.0212 179.9739 -0.1473 179.8811 -179.9507 0.0777 179.9581 0.0142 -0.0862 179.97 179.995 0.0 0.0391 -179.9559 -53.834 69.1212 -163.1094 126.1218 -110.923 16.8464 0.0708 -179.958 -179.9854 -0.0142 179.9907 0.0016 -0.0142 179.9967 179.9719 -0.0137 0.0 -179.9856 0.0142 -179.9999 -179.9963 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4512 LenP2D= 15899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.63D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00739 0.01431 0.01529 0.01671 0.01833 0.01924 0.01962 0.02064 0.02148 0.02156 0.02216 0.02397 0.03439 0.06376 0.07226 0.09726 0.09822 0.14843 0.15722 0.15952 0.16008 0.16037 0.16107 0.16502 0.22449 0.23296 0.24090 0.24751 0.24986 0.25583 0.26031 0.31433 0.32613 0.33197 0.34236 0.34515 0.35136 0.35245 0.35906 0.38565 0.40532 0.42750 0.43789 0.44768 0.45528 0.45633 0.45801 0.46506 0.47411 0.65108 0.69178 0.76742 0.82012 0.82305 0.98492 1.24769 RFO step: Lambda=-8.56922949D-07. 1 2 3 0.00223778 0.00000342 0.00000000 0.00000324 0.00000021 0.00000021 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 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 2.43505 2.47817 2.45097 2.44412 2.77344 2.79024 2.58752 1.93958 1.92389 2.71325 2.68412 2.86775 2.73769 2.68980 2.70723 2.62062 2.06501 2.06917 2.07839 2.08497 2.07776 2.12067 2.09075 2.07117 2.15115 2.04763 2.08383 2.06614 2.09354 2.12160 2.02340 2.12959 2.12647 2.08059 2.06020 2.14154 2.13689 2.00926 2.13703 2.15500 2.07776 2.05026 2.10212 2.06515 2.11576 2.10887 2.07399 2.10027 1.94371 1.93900 1.92930 1.86909 1.91430 1.86590 -0.44111 2.65733 2.73698 -0.44777 -2.73908 0.40516 0.43802 -2.70093 0.14606 -3.01583 -3.06071 0.06059 3.01225 -0.08408 -0.22050 2.96635 -3.10178 0.03698 0.13079 -3.01364 -0.45273 1.62922 -2.58541 2.59235 -1.60888 0.45967 0.11218 -3.00942 -3.07418 0.08741 -3.13927 -0.01668 0.00496 3.12756 3.11924 -0.01070 -0.04144 3.11181 -0.00264 3.12712 -3.12468 0.00509 -0.00003 0.00025 -0.00005 0.00004 -0.00014 0.00013 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 0.00005 -0.00010 0.00007 0.00003 -0.00006 0.00002 -0.00001 0.00006 -0.00009 0.00002 0.00000 0.00002 -0.00002 -0.00011 -0.00003 0.00014 -0.00006 0.00000 0.00006 -0.00002 -0.00024 0.00026 -0.00006 -0.00003 0.00009 0.00013 -0.00008 -0.00005 -0.00009 0.00014 -0.00004 0.00004 -0.00007 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00006 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00011 0.00014 0.00002 0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00007 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00015 -0.00004 0.00000 -0.00016 -0.00010 -0.00003 0.00005 -0.00002 0.00002 -0.00017 -0.00001 0.00004 -0.00012 0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00022 -0.00016 -0.00006 -0.00006 -0.00003 -0.00007 -0.00007 0.00017 -0.00013 -0.00007 0.00006 -0.00001 -0.00004 -0.00012 0.00016 0.00005 0.00000 -0.00004 -0.00009 0.00001 0.00008 0.00003 -0.00003 0.00000 0.00013 -0.00016 0.00000 -0.00006 0.00011 -0.00001 0.00037 -0.00017 -0.00031 -0.00085 0.00126 0.00098 0.00141 0.00113 0.00240 0.00278 -0.00010 0.00028 -0.00068 -0.00012 -0.00103 -0.00047 -0.00027 0.00003 0.00006 0.00036 -0.00058 -0.00068 -0.00081 -0.00095 -0.00105 -0.00117 0.00110 0.00073 0.00055 0.00017 0.00029 0.00006 0.00002 -0.00021 -0.00049 -0.00027 -0.00013 0.00009 0.00004 -0.00018 0.00027 0.00005 0.00002 -0.00027 0.00000 0.00003 0.00014 0.00006 0.00006 -0.00002 -0.00001 -0.00025 0.00012 0.00013 -0.00027 0.00022 0.00007 -0.00009 0.00002 0.00000 0.00011 -0.00017 0.00012 -0.00015 0.00000 0.00013 -0.00036 0.00026 0.00012 -0.00032 -0.00003 0.00032 -0.00004 -0.00031 0.00037 -0.00007 -0.00014 0.00021 -0.00003 0.00025 -0.00022 -0.00030 0.00035 -0.00004 0.00015 -0.00037 0.00023 -0.00012 -0.00002 0.00013 -0.00031 0.00047 -0.00046 0.00008 0.00026 -0.00001 -0.00185 -0.00187 -0.00129 -0.00132 -0.00293 -0.00152 -0.00340 -0.00199 0.00163 0.00189 0.00109 0.00135 -0.00091 -0.00088 -0.00056 -0.00053 0.00203 0.00052 0.00172 0.00021 0.00420 0.00441 0.00440 0.00454 0.00475 0.00475 0.00097 0.00071 0.00094 0.00067 -0.00139 -0.00104 0.00001 0.00036 -0.00032 -0.00022 -0.00008 0.00002 -0.00024 -0.00035 -0.00060 -0.00070 -0.00001 -0.00011 -0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00003 -0.00023 -0.00005 0.00012 -0.00023 0.00010 0.00008 -0.00010 0.00004 -0.00001 0.00004 -0.00014 0.00007 -0.00013 -0.00002 0.00015 -0.00014 0.00010 0.00006 -0.00038 -0.00005 0.00025 -0.00011 -0.00013 0.00024 -0.00014 -0.00009 0.00021 -0.00008 0.00013 -0.00006 -0.00025 0.00035 -0.00008 0.00006 -0.00037 0.00031 -0.00009 -0.00005 0.00013 -0.00018 0.00031 -0.00046 0.00002 0.00036 -0.00002 -0.00148 -0.00204 -0.00161 -0.00217 -0.00167 -0.00054 -0.00199 -0.00086 0.00403 0.00467 0.00099 0.00163 -0.00159 -0.00100 -0.00159 -0.00100 0.00176 0.00054 0.00178 0.00057 0.00361 0.00372 0.00360 0.00359 0.00370 0.00358 0.00207 0.00144 0.00148 0.00085 -0.00110 -0.00098 0.00003 0.00015 -0.00081 -0.00049 -0.00021 0.00011 -0.00021 -0.00053 -0.00032 -0.00065 2.43503 2.47806 2.45093 2.44415 2.77341 2.79020 2.58755 1.93961 1.92386 2.71302 2.68408 2.86787 2.73746 2.68990 2.70731 2.62052 2.06505 2.06916 2.07843 2.08483 2.07784 2.12054 2.09073 2.07132 2.15100 2.04772 2.08389 2.06576 2.09349 2.12185 2.02329 2.12945 2.12671 2.08045 2.06011 2.14175 2.13682 2.00939 2.13697 2.15475 2.07810 2.05017 2.10218 2.06478 2.11606 2.10878 2.07394 2.10040 1.94353 1.93931 1.92883 1.86911 1.91466 1.86588 -0.44259 2.65529 2.73537 -0.44993 -2.74075 0.40462 0.43603 -2.70179 0.15009 -3.01116 -3.05973 0.06221 3.01065 -0.08508 -0.22209 2.96536 -3.10002 0.03752 0.13257 -3.01307 -0.44912 1.63295 -2.58182 2.59594 -1.60518 0.46324 0.11425 -3.00798 -3.07270 0.08826 -3.14038 -0.01766 0.00499 3.12771 3.11843 -0.01119 -0.04164 3.11193 -0.00285 3.12659 -3.12500 0.00443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000069 0.009898 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555198e-06 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 4 5 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 14 5 5 6 6 9 10 11 20 21 9 10 14 11 12 13 13 15 16 17 18 19 1.2886 1.3114 1.297 1.2934 1.4676 1.4765 1.3693 1.0264 1.0181 1.4358 1.4204 1.5175 1.4487 1.4234 1.4326 1.3868 1.0928 1.095 1.0998 1.1033 1.0995 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 2 3 3 4 11 11 20 9 9 10 5 5 8 6 6 8 7 7 9 10 10 13 11 11 12 8 8 8 17 17 18 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 14 14 14 14 14 14 2 9 9 4 10 10 20 21 21 10 14 14 8 11 11 8 12 12 9 13 13 13 15 15 12 16 16 17 18 19 18 19 19 121.5054 119.7911 118.6694 123.2517 117.3203 119.3946 118.3814 119.9511 121.5586 115.9322 122.0163 121.8378 119.2093 118.0406 122.7013 122.435 115.1222 122.4425 123.4725 119.0467 117.4711 120.4427 118.3242 121.2239 120.8293 118.8309 120.3364 111.3665 111.0963 110.5406 107.0912 109.6812 106.9083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 1 2 2 3 3 4 4 20 20 21 21 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 8 8 6 6 8 8 7 7 9 9 10 10 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 8 11 8 12 8 12 9 13 9 13 5 11 5 11 6 12 6 12 17 18 19 17 18 19 7 13 7 13 13 15 13 15 12 16 12 16 11 16 11 -25.274 152.2535 156.8175 -25.6551 -156.9377 23.2138 25.0968 -154.7517 8.3685 -172.7943 -175.3659 3.4713 172.589 -4.8176 -12.6338 169.9596 -177.719 2.1185 7.4937 -172.6688 -25.9396 93.3475 -148.1333 148.5307 -92.1822 26.337 6.4273 -172.427 -176.1374 5.0083 -179.8671 -0.9557 0.2844 179.1958 178.719 -0.6131 -2.3742 178.2937 -0.1513 179.1708 -179.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195257 0.000000 6.239761 7.027108 0.000000 4.868020 6.254558 2.195185 0.000000 1.251824 1.251893 5.996894 5.047484 0.000000 5.033018 5.999052 1.253492 1.253494 4.896248 0.000000 4.092463 2.450669 6.307117 6.345827 2.841070 5.625249 0.000000 2.727098 3.569651 3.578818 2.750470 2.442681 2.453570 3.717638 0.000000 2.306046 2.306040 4.721860 4.143963 1.426101 3.725458 2.446807 1.394872 0.000000 4.121238 4.721557 2.305918 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0.00971 -0.05435 0.03464 -0.01436 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13268 0.85884 0.98701 0.92468 1.37787 0.90779 1.04017 0.41072 0.16964 0.36579 1.13258 0.85898 0.97389 0.92548 0.97550 1.30319 1.07525 0.21826 0.39186 0.39293 1.13266 0.85889 0.98430 0.91760 1.10052 1.17477 1.05022 0.29276 0.32474 0.36660 1.13266 0.85887 0.98365 0.92176 1.37993 0.90919 1.04327 0.44057 0.16676 0.37059 1.15950 0.83052 0.89421 0.58885 0.99370 0.98761 0.99450 0.13093 0.07924 0.30200 1.15951 0.83051 0.89575 0.58647 1.01828 0.96943 0.98648 0.15282 0.05980 0.30425 1.15911 0.83126 0.82232 0.77084 0.97463 1.00021 1.15850 0.20917 0.22148 0.52695 1.17437 0.81382 0.76433 0.37318 0.92277 0.95297 0.72137 -0.10779 -0.07194 0.17136 1.17411 0.81387 0.75415 0.32578 0.86823 0.88474 0.91787 -0.04875 -0.04898 0.22496 1.17417 0.81387 0.75664 0.35225 0.82445 0.93750 0.89235 -0.06296 -0.13075 0.22391 1.17441 0.81389 0.77356 0.31188 0.87158 0.93956 0.76701 -0.03419 -0.15597 0.16795 1.17438 0.81397 0.75993 0.55357 0.96268 0.93800 0.71815 0.15811 0.13108 0.20285 1.17426 0.81410 0.74491 0.55853 0.91110 0.93972 0.81186 0.07613 0.11821 0.25318 1.17404 0.81425 0.72186 0.70324 1.01082 0.84172 0.92437 0.25786 0.12387 0.24351 0.50921 0.19532 0.51480 0.23733 0.50825 0.24660 0.50649 0.24442 0.50948 0.16272 0.47443 0.14652 0.49885 0.19156 3.1382 5.0561 -0.0819 5.9514 -101.1883 -72.0274 -79.0932 9.8548 0.1803 0.3113 -17.0854 12.0756 5.0098 9.8548 0.1803 0.3113 60.5002 48.4116 0.6493 8.4892 43.8356 -0.3444 -4.0835 -8.4703 -0.7806 -0.4407 -2484.5827 -937.4005 -81.0138 92.0799 0.8884 60.7246 1.9417 -0.3620 -1.5943 -525.6486 -363.3375 -195.1352 1.3389 1.3590 -13.0410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268544 0.000000 6.465636 7.131923 0.000000 5.197964 6.530367 2.279169 0.000000 1.288571 1.311391 6.109260 5.293181 0.000000 5.258994 6.156330 1.296997 1.293371 5.035669 0.000000 4.127897 2.599384 6.306155 6.484734 2.901110 5.681529 0.000000 2.859071 3.656682 3.651897 2.918094 2.504419 2.539152 3.794226 0.000000 2.386122 2.391743 4.774074 4.319990 1.467639 3.808229 2.482297 1.435792 0.000000 4.232092 4.802980 2.370704 2.393242 3.769388 1.476533 4.210735 1.420377 2.421286 0.000000 3.632411 2.832454 4.987106 5.127365 2.500361 4.314592 1.369256 2.531373 1.448723 2.842153 0.000000 5.027273 5.049189 2.724078 3.596159 4.276360 2.447588 3.685998 2.492511 2.813651 1.423379 2.451893 0.000000 4.792405 4.259339 4.097634 4.790745 3.794089 3.740544 2.414956 2.887999 2.462916 2.439142 1.432602 1.386773 0.000000 2.726158 4.190704 4.237561 2.780729 2.970018 3.017695 5.057009 1.517548 2.583556 2.567983 3.920429 3.883839 4.399425 0.000000 6.086678 6.126425 2.349622 3.828759 5.368045 2.595999 4.577387 3.461025 3.905765 2.167044 3.450737 1.092756 2.165266 4.731829 0.000000 5.740970 4.930877 4.737604 5.726392 4.673858 4.605278 2.636197 3.982913 3.456640 3.434974 2.182696 2.157764 1.094957 5.493344 2.506304 0.000000 2.310022 3.703512 5.186431 3.841470 2.642120 4.027742 5.065484 2.174574 2.732768 3.424781 4.131669 4.606966 4.880586 1.099835 5.533905 5.950207 0.000000 2.711265 4.607507 4.676449 2.820159 3.321320 3.389159 5.586274 2.173839 3.138204 3.115584 4.485689 4.431398 4.971139 1.103320 5.237278 6.055493 1.772065 0.000000 3.802441 5.152631 3.753597 2.280078 3.989732 2.655945 5.838654 2.163968 3.430880 2.706582 4.624713 4.090193 4.855707 1.099506 4.757938 5.923198 1.798078 1.769709 0.000000 3.749823 1.832249 7.013684 6.948548 2.547785 6.272325 1.026384 4.100626 2.678006 4.800250 2.065040 4.508061 3.338304 5.144289 5.469358 3.654803 4.946529 5.645939 6.009672 0.000000 5.123594 3.547986 6.679350 7.125001 3.913721 6.213724 1.018077 4.604267 3.395219 4.784395 2.074437 3.981462 2.600391 5.954329 4.699942 2.377742 6.030028 6.484717 6.677550 1.784300 0.000000 1.2160111 0.5088093 0.3666054 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4489 LenP2D= 15732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.521674020501 -734.632868552904 -0.111194532403 -732.611360046757 2.021508506147 -734.741401958133 -2.130041911377 -734.418654942636 0.322747015497 -734.976009600971 -0.557354658335 -734.993953944852 -0.017944343881 -735.001550953914 -0.007597009062 -735.004330285714 -0.002779331799 -735.004721905053 -0.000391619340 -735.004931217404 -0.000209312350 -735.004946933338 -0.000015715935 -735.004974790342 -0.000027857004 -735.004975947608 -0.000001157266 -735.005004523920 -0.000028576312 -735.005004558898 -0.000000034978 -735.005004464553 0.000000094344 -735.005004734960 -0.000000270407 -735.005004777749 -0.000000042789 -735.005004778735 -0.000000000986 -735.005004779275 -0.000000000540 -735.005004779367 -0.000000000093 -735.005004779371 -0.000000000004 -735.005004779 23 7.332335103085e+02 -3.540897661437e+03 1.162787400313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23465638e+00 1.98920811e+00 -3.22041989e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015334060 -0.046878644 0.003325338 0.063943015 0.015010528 -0.000820751 -0.036744909 0.042774224 -0.000236692 -0.033225296 -0.037333271 0.002707080 -0.027510509 0.001051463 0.000571336 0.005245350 -0.002848510 0.000017551 -0.034971493 0.012112494 0.000086962 -0.030162853 -0.035160840 -0.001684341 -0.010576549 -0.004449044 0.001077708 0.018447874 0.010749672 -0.000291266 0.069136750 0.033815678 -0.000011187 0.006802245 0.027576546 -0.000002227 -0.024813455 0.008634884 -0.000113075 0.010814485 -0.035062360 -0.019604870 -0.006728908 -0.002109925 0.000085127 0.002558283 0.004123357 0.000058953 0.020042773 -0.002869501 0.007230458 0.010688145 -0.005342201 -0.001055819 -0.018221396 0.020773769 0.008715956 0.003751792 -0.011978838 -0.000064082 -0.003809404 0.007410521 0.000007842 0.069136750 0.021172660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.061541541617 -735.061658182741 -0.000116641125 -735.061623917660 0.000034265081 -735.061659499639 -0.000035581978 -735.061660654714 -0.000001155075 -735.061667190951 -0.000006536237 -735.061665892260 0.000001298691 -735.061667411637 -0.000001519377 -735.061667413620 -0.000000001983 -735.061667446058 -0.000000032438 -735.061667454830 -0.000000008772 -735.061667455423 -0.000000000593 -735.061667455453 -0.000000000030 -735.061667455461 -0.000000000009 -735.061667455 14 7.319196238472e+02 -3.493316671903e+03 1.139795283001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814742 -18.813397 -18.802721 -18.801080 -14.226816 -14.214468 -14.057549 -10.018235 -9.998722 -9.986324 -9.984953 -9.958020 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1.351495 1.396605 1.984423 1.360922 1.635986 1.766757 1.793517 1.749598 1.913547 2.135074 1.872973 2.138432 2.126092 1.990466 2.500218 2.137771 1.729974 1.810360 2.043013 1.983576 2.177131 2.323738 1.927613 2.400555 2.124847 2.402732 2.321986 2.431496 2.207434 2.788152 2.588474 2.352285 2.395600 2.456185 2.592303 2.652490 2.291702 2.321428 2.332340 2.425098 2.398582 2.587470 2.536786 2.281454 2.492212 2.724349 3.020643 2.459552 2.767494 2.894727 2.842542 3.037027 2.823708 3.045313 2.990626 2.716978 2.651550 2.711768 2.764248 3.776644 2.751101 3.261119 3.593545 3.651688 4.944452 4.906452 5.316396 5.339467 57.414230 57.405572 57.415115 57.397493 57.394050 57.396321 57.383378 80.066934 80.066953 80.071029 105.851881 105.851456 105.840004 105.839031 7.319196238472D+02 PT2420.100S 2017-06-12T20:59:07.000+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 21 O O O O N N N C C C C C C C H H H H H H H -0.175185 -0.247922 -0.203047 -0.207237 0.038947 0.036705 -0.674467 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-0.09357 0.40363 0.04584 -0.08566 0.13958 0.02206 0.00979 -0.02213 -0.19893 0.48691 -0.50105 0.25215 -0.03929 0.55508 0.61654 -0.35716 -0.46827 -0.72390 0.10604 -2.05510 0.98169 -1.13044 -0.14748 0.31686 -0.17321 -0.45915 -0.23486 0.09206 -0.50445 1.01616 -0.61856 0.00521 0.01610 -0.01058 0.14087 0.20235 0.70408 0.15468 0.27810 0.39101 -0.10853 -0.56524 0.36434 -0.59948 0.08069 -0.12609 -0.03219 -0.01984 0.00755 0.01865 0.00149 -0.01103 -0.02678 -0.02447 0.00391 -0.01420 -0.03993 -0.02085 0.01350 -0.01241 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13277 0.85881 0.99217 0.93870 1.35646 0.91953 1.00928 0.42798 0.20913 0.33330 1.13272 0.85890 0.98283 0.94172 0.96901 1.25476 1.07380 0.25080 0.40891 0.38326 1.13276 0.85883 0.99047 0.93195 1.13485 1.10550 1.04494 0.32887 0.32229 0.36068 1.13276 0.85882 0.99083 0.93619 1.35127 0.91154 1.02300 0.43740 0.20556 0.35094 1.15966 0.83051 0.89010 0.66039 0.97611 0.96676 0.96580 0.14870 0.12474 0.26190 1.15966 0.83049 0.89162 0.65623 0.99537 0.95038 0.96283 0.17001 0.10206 0.27850 1.15908 0.83128 0.82137 0.76714 0.98750 1.00072 1.15646 0.20260 0.22091 0.50220 1.17446 0.81386 0.76368 0.41247 0.89554 0.93475 0.72224 -0.06233 -0.10962 0.17640 1.17427 0.81396 0.74933 0.41390 0.83257 0.85134 0.91294 -0.05104 -0.06914 0.24092 1.17430 0.81396 0.75507 0.41001 0.78883 0.92282 0.88230 -0.08017 -0.16615 0.23002 1.17444 0.81396 0.77190 0.33496 0.87898 0.91787 0.75854 -0.03617 -0.13174 0.17118 1.17441 0.81399 0.75993 0.56091 0.96595 0.91889 0.72284 0.13747 0.12126 0.20708 1.17430 0.81413 0.74530 0.56223 0.90318 0.92894 0.81077 0.07777 0.12290 0.25887 1.17417 0.81429 0.72554 0.72836 0.96259 0.83830 0.93906 0.20888 0.11647 0.24032 0.50554 0.20588 0.51212 0.24534 0.50789 0.25991 0.50150 0.22161 0.50677 0.25106 0.46661 0.15966 0.49195 0.18430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.178119 -0.256719 -0.211149 -0.198313 0.015330 0.002859 -0.649250 0.278539 0.130962 0.269002 0.346080 -0.382720 -0.398396 -0.747972 0.288580 0.242545 0.232195 0.276890 0.242173 0.373731 0.323752 0.00000 1.24003270e+00 2.03949409e+00 -2.07390645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1518 5.1839 -0.5271 6.0897 -101.5998 -70.1697 -81.8065 10.9977 -0.4118 3.8192 -17.0744 14.3556 2.7188 10.9977 -0.4118 3.8192 53.2447 48.2398 -8.7253 11.2852 47.6563 -2.4007 -4.9250 -5.3854 -8.2428 -3.2802 -2604.7555 -938.4151 -116.8722 108.4390 3.7807 72.1268 37.9526 5.9764 23.0268 -536.8710 -397.5106 -208.9899 31.4264 -6.2871 -5.7260 0 -735.0616675 6.254E-9 8.923E-5 -12.6944219,10.6730662,2.0213557,8.1765538,-0.3061673,2.8394522 C01 [X(C7H7N3O4)] 1.2400327 2.0394941 -0.2073906 @ 0.000016274 0.000034845 -0.000003534 0.000212628 0.000087180 -0.000085820 0.000010549 -0.000049759 0.000021769 -0.000104363 -0.000030348 -0.000029744 -0.000366633 -0.000060877 0.000151546 -0.000033844 0.000066216 0.000136101 0.000143020 -0.000021218 0.000063362 -0.000146394 0.000117314 -0.000033504 0.000084435 -0.000008172 -0.000035167 0.000123683 -0.000031585 -0.000088514 0.000021505 -0.000021510 0.000072719 0.000144687 0.000102086 -0.000051063 -0.000133942 -0.000033758 0.000007516 0.000056493 -0.000138247 0.000118684 -0.000040736 -0.000026086 0.000001646 0.000007543 -0.000006869 -0.000013338 0.000071873 -0.000008821 0.000006400 0.000032608 0.000024752 -0.000092860 -0.000009000 0.000045497 -0.000041482 -0.000062242 -0.000022285 -0.000143045 -0.000028145 -0.000018354 0.000038329 190.09259999999995 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000082449 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30678.inp" -scrdir="/scratch/" chk=000082449-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 000082449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000369 0.000089 0.030700 0.009085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.323497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.5401233551 154 364 154 51 51 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268544 0.000000 6.465635 7.131922 0.000000 5.197964 6.530367 2.279169 0.000000 1.288571 1.311392 6.109259 5.293181 0.000000 5.258994 6.156330 1.296997 1.293371 5.035668 0.000000 4.127897 2.599384 6.306154 6.484733 2.901110 5.681528 0.000000 2.859071 3.656683 3.651897 2.918094 2.504419 2.539152 3.794226 0.000000 2.386122 2.391742 4.774074 4.319990 1.467638 3.808229 2.482297 1.435792 0.000000 4.232092 4.802980 2.370703 2.393241 3.769388 1.476532 4.210736 1.420377 2.421286 0.000000 3.632410 2.832453 4.987106 5.127365 2.500360 4.314592 1.369255 2.531373 1.448723 2.842153 0.000000 5.027273 5.049189 2.724077 3.596159 4.276360 2.447587 3.685998 2.492511 2.813652 1.423379 2.451894 0.000000 4.792405 4.259338 4.097634 4.790744 3.794089 3.740544 2.414955 2.887999 2.462916 2.439142 1.432603 1.386774 0.000000 2.726157 4.190704 4.237561 2.780729 2.970017 3.017694 5.057009 1.517548 2.583556 2.567982 3.920429 3.883839 4.399425 0.000000 6.086678 6.126425 2.349622 3.828759 5.368045 2.595999 4.577387 3.461025 3.905765 2.167044 3.450737 1.092756 2.165267 4.731829 0.000000 5.740970 4.930876 4.737603 5.726392 4.673858 4.605278 2.636197 3.982913 3.456640 3.434975 2.182696 2.157764 1.094958 5.493344 2.506304 0.000000 2.310021 3.703512 5.186431 3.841470 2.642119 4.027742 5.065484 2.174574 2.732768 3.424781 4.131669 4.606966 4.880586 1.099835 5.533905 5.950207 0.000000 2.711265 4.607508 4.676448 2.820159 3.321320 3.389158 5.586273 2.173839 3.138203 3.115583 4.485688 4.431397 4.971139 1.103320 5.237278 6.055493 1.772065 0.000000 3.802440 5.152631 3.753597 2.280078 3.989731 2.655945 5.838653 2.163968 3.430880 2.706582 4.624713 4.090193 4.855707 1.099506 4.757938 5.923198 1.798078 1.769709 0.000000 3.749824 1.832249 7.013684 6.948548 2.547786 6.272324 1.026384 4.100626 2.678006 4.800251 2.065039 4.508061 3.338304 5.144289 5.469358 3.654803 4.946529 5.645939 6.009672 0.000000 5.123594 3.547986 6.679350 7.125001 3.913721 6.213725 1.018078 4.604268 3.395219 4.784396 2.074438 3.981462 2.600391 5.954329 4.699942 2.377742 6.030029 6.484717 6.677551 1.784300 0.000000 C7H7N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,8,11,10,9,7,6,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;;;s5s8;s6s8;s7s9;s10;s11s12;s8;s12;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2160112 0.5088093 0.3666055 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= 4851 NPrTT= 25515 LenC2= 4489 LenP2D= 15732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.555319197286 -734.668440550019 -0.113121352733 -732.675946070573 1.992494479446 -734.744345728760 -2.068399658187 -734.942386609538 -0.198040880778 -734.709778083388 0.232608526150 -734.918943970400 -0.209165887012 -735.004655418967 -0.085711448567 -735.029465700274 -0.024810281307 -735.056109016983 -0.026643316709 -735.060251251413 -0.004142234430 -735.061617307572 -0.001366056159 -735.061660556033 -0.000043248461 -735.061669921505 -0.000009365472 -735.061671620270 -0.000001698765 -735.061673033181 -0.000001412911 -735.061667619416 0.000005413765 -735.061673291692 -0.000005672276 -735.061673467602 -0.000000175910 -735.061673490519 -0.000000022917 -735.061673512230 -0.000000021711 -735.061673516948 -0.000000004717 -735.061673517161 -0.000000000213 -735.061673517191 -0.000000000030 -735.061673517174 0.000000000017 -735.061673517 25 7.319195601775e+02 -3.493316575272e+03 1.139795218222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 8.37D+02 1.84D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 6.11D+02 5.89D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.96D+00 1.48D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 2.17D-03 4.83D-03. 55 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 4.27D-07 7.37D-05. 14 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 3.83D-11 7.71D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 6.29D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.851 -6.071 146.804 -1.570 3.685 52.704 456.634 -28.893 408.839 -12.734 46.602 96.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.800S 2017-06-12T21:02:59.000+02:00 -18.81474 -18.81340 -18.80272 -18.80108 -14.22682 -14.21447 -14.05755 -10.01824 -9.99873 -9.98633 -9.98496 -9.95802 -9.95212 -9.90945 -1.12227 -1.11083 -0.96524 -0.95432 -0.90041 -0.83487 -0.77705 -0.74776 -0.70006 -0.65368 -0.63709 -0.58829 -0.55807 -0.52352 -0.51292 -0.50024 -0.48171 -0.47931 -0.47508 -0.46665 -0.44724 -0.42799 -0.41553 -0.40668 -0.39764 -0.37780 -0.36560 -0.35694 -0.31970 -0.28232 -0.27689 -0.27343 -0.26920 -0.25817 -0.25111 -0.24248 -0.22833 -0.15152 -0.13790 -0.07572 -0.05451 0.02766 0.03367 0.05612 0.06595 0.08287 0.09454 0.11716 0.12147 0.13101 0.14410 0.15046 0.15692 0.16247 0.18697 0.19211 0.20511 0.20841 0.22655 0.22835 0.23768 0.26313 0.27102 0.29519 0.30066 0.30926 0.31863 0.32810 0.33121 0.34491 0.35270 0.35409 0.36279 0.37369 0.38644 0.38965 0.40636 0.45106 0.45928 0.47048 0.48756 0.49682 0.51384 0.53464 0.54393 0.55438 0.57120 0.58111 0.58700 0.60397 0.61920 0.64048 0.64505 0.66729 0.69770 0.70814 0.73026 0.74709 0.77334 0.79304 0.81858 0.82865 0.85292 0.87551 0.90329 0.90810 0.92235 0.93179 0.95174 1.00575 1.05765 1.07976 1.09695 1.12993 1.15881 1.16180 1.20454 1.29335 1.31337 1.34448 1.37543 1.44108 1.53177 1.57182 1.69977 1.72489 22.22406 22.52878 22.53906 22.60114 22.62026 22.66900 22.73547 31.30968 31.34618 31.45382 41.43915 41.44858 41.52532 41.54496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.178121 -0.256717 -0.211147 -0.198315 0.015340 0.002865 -0.649244 0.278561 0.130957 0.268938 0.346107 -0.382646 -0.398380 -0.748014 0.288549 0.242531 0.232188 0.276886 0.242185 0.373729 0.323749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C C C C -0.178121 -0.256717 -0.211147 -0.198315 0.015340 0.002865 0.048233 0.278561 0.130957 0.268938 0.346107 -0.094096 -0.155849 0.003245 0.00000 -1.26408880e+00 2.03377848e+00 7.89269396e-02 1.83850786e+02 -6.07058316e+00 1.46803610e+02 -1.57026032e+00 3.68488626e+00 5.27043955e+01 -8.4032 -3.5448 -0.0010 -0.0009 -0.0008 5.1535 50.4827 66.8684 103.2928 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 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