Gaussian 09 GINC-KIMIK2035 CBGUSER 000174517 EM64L-G09RevD.01 12-Sep-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 110.051 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29590.inp" -scrdir="/scratch/" chk=000174517.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 6 6 6 7 7 8 8 6 14 8 15 4 7 5 7 8 9 10 11 12 13 1.4298 0.9726 1.424 0.9724 1.4546 1.4597 1.0874 1.5325 1.5275 1.0966 1.0973 1.0984 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 1 1 1 7 7 8 3 3 3 6 6 10 2 2 2 6 6 12 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 15 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 107.3662 107.0273 109.3056 108.5175 108.2965 107.1331 111.113 111.6646 109.965 110.5825 111.2609 110.0692 109.001 108.8217 107.0069 109.8593 107.3655 108.5029 110.796 110.9456 109.2747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 3 3 4 4 5 5 11 11 -1 -2 180.5397 estimate D2E/DX2|estimate D2E/DX2 180.3308 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 14 14 14 15 15 15 4 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 8 9 6 12 13 6 10 11 3 10 11 3 10 11 3 10 11 2 12 13 2 12 13 2 12 13 58.7441 179.4645 -61.9638 -179.9999 -59.4379 58.5553 178.734 -59.9807 58.4627 -59.4397 177.9466 61.5751 -178.4015 58.9848 -57.3867 58.4221 -64.1916 179.4369 60.6798 -57.7856 -179.3501 179.7742 61.3087 -60.2557 -56.0791 -174.5445 63.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1850 LenP2D= 6855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.29D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00307 0.00522 0.00971 0.01075 0.04343 0.05235 0.05320 0.05369 0.05633 0.05801 0.06085 0.07842 0.10842 0.11862 0.12277 0.13272 0.13982 0.15243 0.16590 0.17579 0.19866 0.20278 0.21724 0.25223 0.29739 0.30406 0.32421 0.33741 0.34129 0.34193 0.34582 0.35089 0.37793 0.43134 0.52517 0.53140 0.69134 1.56417 RFO step: Lambda=-9.20920052D-08. 1 2 3 0.00157358 0.00000309 0.00000000 0.00000173 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.78386 1.87432 2.75859 1.87782 2.39177 2.84457 2.24379 2.90119 2.90179 2.09692 2.09491 2.09443 2.10101 2.08457 1.89052 1.85896 2.07812 1.92442 1.82507 1.91322 1.97394 1.91129 1.91394 1.84150 1.93819 1.92229 1.93192 1.92265 1.90674 1.92488 1.94031 1.85068 1.90408 1.93551 1.90817 3.28195 3.24209 0.98183 3.10889 -1.12359 -0.85811 1.25627 -2.95472 -3.10141 -1.00736 1.10721 -1.01477 -3.11295 1.05955 -3.05114 1.13386 -0.97682 1.09181 -1.00638 -3.11706 1.01111 -1.12472 3.05583 3.10532 0.96949 -1.13315 -1.03910 3.10826 1.00562 -0.00001 -0.00002 -0.00006 -0.00005 -0.00002 0.00008 0.00010 0.00004 -0.00008 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00012 -0.00004 -0.00009 -0.00008 0.00007 0.00003 -0.00027 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00008 0.00012 0.00023 -0.00008 0.00015 -0.00010 -0.00009 -0.00008 0.00020 0.00017 0.00010 -0.00006 0.00001 -0.00018 -0.00004 0.00031 -0.00010 -0.00006 -0.00007 -0.00008 0.00000 0.00013 0.00011 0.00195 0.00189 0.00216 0.00084 0.00089 0.00080 0.00128 0.00144 0.00142 0.00053 0.00030 0.00046 0.00045 0.00022 0.00038 0.00030 0.00007 0.00023 0.00048 0.00046 0.00055 0.00043 0.00041 0.00050 0.00042 0.00040 0.00049 0.00015 0.00001 -0.00002 -0.00003 0.00008 0.00024 0.00003 0.00015 -0.00015 -0.00002 -0.00005 -0.00004 -0.00003 0.00001 -0.00014 -0.00004 -0.00034 -0.00002 -0.00008 0.00005 0.00007 -0.00003 0.00002 -0.00023 -0.00009 -0.00022 0.00028 0.00006 0.00019 -0.00002 -0.00006 0.00014 0.00005 0.00001 -0.00012 -0.00023 0.00036 0.00078 0.00080 0.00081 0.00007 0.00008 -0.00001 0.00262 0.00277 0.00280 -0.00051 -0.00041 -0.00087 -0.00044 -0.00034 -0.00080 -0.00048 -0.00038 -0.00084 -0.00028 -0.00023 -0.00012 -0.00032 -0.00027 -0.00016 -0.00030 -0.00025 -0.00014 0.00013 -0.00003 -0.00014 -0.00007 -0.00001 0.00016 0.00010 0.00017 -0.00042 0.00001 -0.00004 -0.00005 0.00001 -0.00001 -0.00006 0.00007 -0.00012 -0.00010 0.00007 -0.00006 -0.00003 -0.00011 0.00022 -0.00006 0.00001 -0.00028 0.00029 -0.00012 0.00015 0.00029 -0.00016 0.00008 -0.00002 -0.00007 -0.00012 -0.00010 0.00047 0.00274 0.00270 0.00297 0.00091 0.00097 0.00078 0.00390 0.00421 0.00422 0.00002 -0.00011 -0.00041 0.00001 -0.00012 -0.00042 -0.00018 -0.00031 -0.00061 0.00020 0.00023 0.00043 0.00011 0.00014 0.00035 0.00012 0.00015 0.00035 2.78399 1.87429 2.75846 1.87775 2.39176 2.84473 2.24389 2.90137 2.90137 2.09693 2.09487 2.09438 2.10102 2.08456 1.89046 1.85903 2.07800 1.92432 1.82514 1.91317 1.97392 1.91119 1.91416 1.84144 1.93820 1.92200 1.93221 1.92253 1.90689 1.92517 1.94014 1.85075 1.90406 1.93544 1.90805 3.28185 3.24255 0.98457 3.11159 -1.12062 -0.85720 1.25724 -2.95393 -3.09752 -1.00315 1.11143 -1.01475 -3.11306 1.05914 -3.05113 1.13375 -0.97724 1.09162 -1.00669 -3.11767 1.01132 -1.12449 3.05627 3.10543 0.96963 -1.13280 -1.03898 3.10841 1.00597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000026 0.006581 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 6 6 6 7 7 8 8 6 14 8 15 4 7 5 7 8 9 10 11 12 13 1.4732 0.9918 1.4598 0.9937 1.2657 1.5053 1.1874 1.5352 1.5356 1.1096 1.1086 1.1083 1.1118 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 8 4 1 1 1 7 7 8 3 3 3 6 6 10 2 2 2 6 6 12 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 15 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 108.3188 106.5106 119.0674 110.2612 104.5685 109.6196 113.0986 109.5091 109.6608 105.5104 111.0502 110.1389 110.6907 110.1597 109.2479 110.2875 111.1715 106.0359 109.0957 110.8965 109.33 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 3 4 5 11 -1 188.042 -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 14 14 14 15 15 15 4 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 8 9 6 12 13 6 10 11 3 10 11 3 10 11 3 10 11 2 12 13 2 12 13 2 12 56.2546 178.1264 -64.3768 -49.1658 71.9788 -169.2928 -177.6979 -57.7175 63.4385 -58.1418 -178.3587 60.708 -174.8174 64.9656 -55.9677 62.5559 -57.6611 -178.5944 57.9325 -64.4415 175.0863 177.9217 55.5477 -64.9245 -59.536 178.09 -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 0 110.051 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.812081 0.000000 2.840835 4.875878 0.000000 4.164186 6.115319 1.454582 0.000000 5.200982 7.099958 2.541926 1.087378 0.000000 1.429764 2.416345 2.460138 3.745434 4.773534 0.000000 2.405114 3.773219 1.459732 2.377094 3.328222 1.532505 0.000000 2.397610 1.424008 3.811743 4.900086 5.824715 1.527451 2.523499 0.000000 2.042153 2.646991 2.729914 4.085670 5.136581 1.096554 2.189012 2.163177 0.000000 3.349544 4.057807 2.120496 2.644675 3.416107 2.155835 1.097291 2.745312 2.541545 0.000000 2.656527 4.044443 2.106580 2.615024 3.382310 2.154338 1.098391 2.730150 3.080617 1.765094 0.000000 2.646359 2.039210 4.125548 5.048453 5.886939 2.172697 2.789151 1.095251 3.075554 3.120993 2.541891 0.000000 3.356811 2.053064 4.138559 5.065490 5.905826 2.174034 2.782674 1.094535 2.537393 2.551610 3.087754 1.785783 0.000000 0.972552 3.692698 2.427447 3.763381 4.806754 1.954523 2.538374 3.239600 2.284623 3.544680 2.912862 3.536684 4.091839 0.000000 3.683310 0.972365 5.680479 6.834949 7.769637 3.249923 4.460416 1.945308 3.537279 4.621079 4.604068 2.261107 2.272100 4.602417 0.000000 7.0635277 0.7953190 0.7398764 -9.96058 -9.94933 -9.94443 -1.12056 -0.95329 -0.93622 -0.86571 -0.71471 -0.64465 -0.54936 -0.51436 -0.49044 -0.48514 -0.47316 -0.46285 -0.41830 -0.40393 -0.39353 -0.37715 -0.36325 -0.28611 -0.27940 -0.27050 -0.21967 -0.21587 -0.21037 -0.08813 -0.06171 -0.02121 0.03765 0.08311 0.08628 0.11408 0.12145 0.13777 0.14374 0.17668 0.18729 0.19838 0.20729 0.22886 0.27548 0.28692 0.29482 0.31000 0.33349 0.35662 0.37231 0.37567 0.40550 0.41229 0.42450 0.44862 0.47504 0.52133 0.54532 0.60456 0.62044 0.64478 0.66009 0.70373 0.71755 0.76682 0.81274 0.82550 0.87358 0.90040 0.92072 0.95194 0.98596 1.01578 1.05482 1.07152 1.11282 1.14867 1.21635 1.24273 1.36353 1.46165 1.69163 1.70353 22.45442 22.57689 22.60303 31.08227 31.45038 31.58140 41.49676 41.51857 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 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 -18.75649 -18.74941 -14.17929 -14.12035 -14.05906 -9.96058 -9.94933 -9.94443 -1.12056 -0.95329 -0.93622 -0.86571 -0.71471 -0.64465 -0.54936 -0.51436 -0.49044 -0.48514 -0.47316 -0.46285 -0.41830 -0.40393 -0.39353 -0.37715 -0.36325 -0.28611 -0.27940 -0.27050 -0.21967 -0.21587 -0.21037 -0.08813 -0.06171 -0.02121 0.03765 0.08311 0.08628 0.11408 0.12145 0.13777 0.14374 0.17668 0.18729 0.19838 0.20729 0.22886 0.27548 0.28692 0.29482 0.31000 0.33349 0.35662 0.37231 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13229 0.85951 0.94356 0.90750 1.20601 1.00447 1.25337 0.41597 0.23642 0.47207 1.13230 0.85951 0.94503 0.90486 0.95985 1.18785 1.31284 0.19138 0.42102 0.50381 1.16030 0.82981 0.92020 0.84610 0.64442 0.99822 1.08377 -0.00538 0.30228 0.35075 1.15969 0.83047 0.90669 0.51785 1.02585 0.95803 0.98226 0.05930 0.26275 0.28136 1.16036 0.82959 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1.265670 0.000000 5.151794 7.248001 2.445428 1.187361 0.000000 1.473154 2.458328 2.420502 3.617635 4.799411 0.000000 2.468519 3.837240 1.505283 2.391448 3.507508 1.535246 0.000000 2.380367 1.459785 3.825204 4.918206 6.062162 1.535561 2.562159 0.000000 2.121145 2.710792 2.669813 3.859904 5.014049 1.109644 2.173966 2.176197 0.000000 3.433678 4.205425 2.166469 2.722839 3.679810 2.188286 1.108578 2.868533 2.507499 0.000000 2.734511 4.129346 2.154781 2.745186 3.717083 2.181330 1.108326 2.789479 3.096164 1.807597 0.000000 2.645054 2.130588 4.102776 5.076058 6.161401 2.170506 2.770790 1.111805 3.091126 3.186599 2.535750 0.000000 3.363157 2.058512 4.228929 5.207609 6.294954 2.187040 2.868843 1.103105 2.510248 2.734605 3.201003 1.806896 0.000000 0.991848 3.684074 2.377978 3.510466 4.598466 2.018026 2.611639 3.256756 2.404704 3.626675 2.975057 3.541039 4.143489 0.000000 2.267482 0.993701 4.789972 6.020972 7.201746 2.522205 3.967378 1.985675 2.844702 4.562341 4.206788 2.442739 2.864694 3.160179 0.000000 7.8260445 0.7870114 0.7372892 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1852 LenP2D= 6864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.21D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -432.345977721627 -432.055427262477 0.290550459151 -432.352376449607 -0.296949187130 -430.719591337265 1.632785112342 -432.465230943197 -1.745639605932 -432.470162835854 -0.004931892657 -432.511765876295 -0.041603040441 -432.544647724260 -0.032881847965 -432.545861712466 -0.001213988206 -432.545968806134 -0.000107093669 -432.545979516999 -0.000010710865 -432.545981403396 -0.000001886397 -432.545982180482 -0.000000777085 -432.545942670782 0.000039509700 -432.545942623257 0.000000047525 -432.545942666094 -0.000000042837 -432.545942702436 -0.000000036342 -432.545942705317 -0.000000002880 -432.545942705485 -0.000000000168 -432.545942705496 -0.000000000011 -432.545942705497 0.000000000000 -432.545942705 21 4.312077205304e+02 -1.734017261417e+03 5.099596015909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99174032e-01 -1.35605223e+00 -1.68661992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 0.015820654 0.011495874 -0.019676956 0.013663817 0.020209481 0.016940152 -0.089088941 0.003065628 -0.001203592 0.292574382 0.099348761 0.070014301 -0.214493440 -0.074814986 -0.052981675 -0.002341195 -0.000685506 0.002223111 0.006555726 -0.032937655 -0.010108905 -0.009262564 -0.001870700 -0.005253982 -0.000649819 -0.007471807 0.011424436 0.000913310 -0.009934147 0.004520343 0.005110439 -0.001287472 -0.008786183 -0.011202879 -0.001580147 -0.010875636 -0.010787851 -0.010551844 0.004244128 -0.011784094 0.013141284 0.003182700 0.014972456 -0.006126765 -0.003662242 0.292574382 0.060962921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.606691298761 -432.606708808383 -0.000017509622 -432.606708776699 0.000000031684 -432.606708923081 -0.000000146382 -432.606709019105 -0.000000096024 -432.606709092617 -0.000000073512 -432.606709093246 -0.000000000630 -432.606709093299 -0.000000000053 -432.606709093312 -0.000000000013 -432.606709093 9 4.306835253505e+02 -1.732270936914e+03 5.092441631533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.777483 -18.756444 -14.175549 -14.093649 -14.075871 -9.973198 -9.972784 -9.953940 -1.061521 -0.953579 -0.923172 -0.917606 -0.739912 -0.658624 -0.562080 -0.517893 -0.494242 -0.476740 -0.463427 -0.438488 -0.423338 -0.400333 -0.389832 -0.372555 -0.365129 -0.305962 -0.282491 -0.279735 -0.243370 -0.237739 -0.219017 -0.099393 -0.059645 0.012995 0.055006 0.074960 0.091368 0.104766 0.115935 0.123149 0.134935 0.156427 0.175926 0.180835 0.197041 0.215683 0.260690 0.272465 0.296540 0.307459 0.318014 0.339396 0.360007 0.367317 0.387751 0.395324 0.427361 0.445300 0.449287 0.509730 0.548340 0.585577 0.600746 0.621060 0.652833 0.660685 0.720781 0.742491 0.783771 0.833992 0.874148 0.886260 0.892609 0.941002 1.001271 1.019208 1.045836 1.056418 1.069251 1.129614 1.180384 1.233795 1.370297 1.469810 1.633656 1.648607 22.424810 22.560714 22.588226 31.097097 31.488389 31.519247 41.468883 41.492464 29.118871 29.118938 22.042327 22.048662 22.048211 15.959582 15.957562 15.958895 2.398217 2.406950 2.452507 2.433412 1.702952 1.744995 1.658535 1.586975 1.394015 1.505779 1.594294 1.743682 1.675294 1.685283 1.742407 1.509473 1.405932 2.105925 1.923369 2.117419 2.111693 1.947590 2.242018 2.301486 2.343929 2.056063 1.630701 1.653302 1.365202 1.727718 1.585254 1.417577 2.238302 1.855787 1.183778 2.044778 1.428127 1.739666 1.788040 1.483136 1.306646 1.872877 1.697649 1.941614 2.102005 2.211934 1.886945 1.988986 1.768840 2.163070 1.767341 2.073773 2.006444 2.523144 2.128040 2.637828 2.276576 2.718017 2.462370 3.361948 2.746319 3.028660 3.023132 3.054494 3.025862 3.071896 2.682551 2.784495 2.868030 2.739840 3.063977 2.613200 2.809308 3.352063 3.440559 4.189990 4.711738 4.792661 57.415556 57.397173 57.375167 80.107512 80.056710 80.052201 105.852567 105.850639 4.306835253505D+02 PT1020.200S 2017-09-12T11:40:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.431173 -0.418459 -0.130470 0.015754 0.000293 -0.051170 -0.408507 -0.346545 0.231557 0.214049 0.235173 0.202454 0.182242 0.358938 0.345865 0.00000 -9.97320 -9.97278 -9.95394 -1.06152 -0.95358 -0.92317 -0.91761 -0.73991 -0.65862 -0.56208 -0.51789 -0.49424 -0.47674 -0.46343 -0.43849 -0.42334 -0.40033 -0.38983 -0.37255 -0.36513 -0.30596 -0.28249 -0.27973 -0.24337 -0.23774 -0.21902 -0.09939 -0.05964 0.01300 0.05501 0.07496 0.09137 0.10477 0.11594 0.12315 0.13493 0.15643 0.17593 0.18084 0.19704 0.21568 0.26069 0.27246 0.29654 0.30746 0.31801 0.33940 0.36001 0.36732 0.38775 0.39532 0.42736 0.44530 0.44929 0.50973 0.54834 0.58558 0.60075 0.62106 0.65283 0.66069 0.72078 0.74249 0.78377 0.83399 0.87415 0.88626 0.89261 0.94100 1.00127 1.01921 1.04584 1.05642 1.06925 1.12961 1.18038 1.23380 1.37030 1.46981 1.63366 1.64861 22.42481 22.56071 22.58823 31.09710 31.48839 31.51925 41.46888 41.49246 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 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 -18.77748 -18.75644 -14.17555 -14.09365 -14.07587 -9.97320 -9.97278 -9.95394 -1.06152 -0.95358 -0.92317 -0.91761 -0.73991 -0.65862 -0.56208 -0.51789 -0.49424 -0.47674 -0.46343 -0.43849 -0.42334 -0.40033 -0.38983 -0.37255 -0.36513 -0.30596 -0.28249 -0.27973 -0.24337 -0.23774 -0.21902 -0.09939 -0.05964 0.01300 0.05501 0.07496 0.09137 0.10477 0.11594 0.12315 0.13493 0.15643 0.17593 0.18084 0.19704 0.21568 0.26069 0.27246 0.29654 0.30746 0.31801 0.33940 0.36001 0.36732 0.38775 0.39532 0.42736 0.44530 0.44929 0.50973 0.54834 0.58558 0.60075 0.62106 0.65283 0.66069 0.72078 0.74249 0.78377 0.83399 0.87415 0.88626 0.89261 0.94100 1.00127 1.01921 1.04584 1.05642 1.06925 1.12961 1.18038 1.23380 1.37030 1.46981 1.63366 1.64861 22.42481 22.56071 22.58823 31.09710 31.48839 31.51925 41.46888 41.49246 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00178 -0.10966 0.02977 0.05396 0.03758 0.01161 0.01864 0.01099 0.00828 0.01067 -0.00598 0.00607 -0.01808 -0.00723 -0.00213 0.01734 0.01461 -0.04115 -0.00340 -0.00101 0.00198 0.00004 -0.00192 0.00166 0.00426 -0.03995 0.03393 -0.02662 0.01445 0.01161 0.00567 -0.00301 -0.00342 0.00434 0.00473 0.01442 -0.00087 0.00153 -0.01607 0.00721 0.00376 0.00566 -0.00126 -0.00186 0.01155 -0.00079 0.00141 0.00749 -0.00103 0.00845 -0.00691 -0.00249 0.00079 -0.00743 0.00420 0.00896 -0.00582 0.00320 0.02263 0.00816 0.00718 0.01455 0.01047 -0.00696 0.01660 0.03617 -0.02589 0.00597 0.03149 -0.00329 -0.01539 0.01384 -0.02617 0.00919 0.02016 0.01257 -0.13029 0.03874 -0.00483 0.00044 -0.00015 0.00069 0.00008 -0.00040 -1.54095 -0.78767 0.45929 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00238 -0.14557 0.03957 0.07173 0.05008 0.01548 0.02498 0.01471 0.01111 0.01435 -0.00807 0.00821 -0.02425 -0.00969 -0.00286 0.02318 0.01962 -0.05512 -0.00454 -0.00149 0.00238 0.00001 -0.00274 0.00222 0.00582 -0.05319 0.04550 -0.03544 0.01833 0.01507 0.00754 -0.00367 -0.00471 0.00560 0.00611 0.01922 -0.00087 0.00169 -0.02176 0.00914 0.00367 0.00865 -0.00222 -0.00109 0.01824 -0.00004 0.00138 0.01086 0.00087 0.01187 -0.00924 -0.00376 -0.00062 -0.00980 0.00656 0.01260 -0.00839 0.00434 0.03495 0.01278 0.01078 0.02195 0.01568 -0.01083 0.02724 0.05520 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13233 0.85953 0.94057 0.92099 1.17949 0.98851 1.27394 0.44131 0.25380 0.49566 1.13236 0.85949 0.94763 0.90568 1.07955 1.04975 1.30746 0.37904 0.27066 0.50980 1.15979 0.83037 0.88118 0.78007 0.78684 1.02699 1.07125 -0.05434 0.28807 0.31802 1.15953 0.83071 0.89881 0.49856 1.01222 0.99016 1.00165 -0.00632 0.31489 0.31149 1.16056 0.82952 0.96449 0.83173 0.90193 0.81931 0.92572 0.16154 0.20521 0.24529 1.17446 0.81412 0.74847 0.52550 0.88429 0.74059 0.92141 0.06583 0.03580 0.16190 1.17436 0.81419 0.74240 0.64027 0.83383 0.84976 0.94287 0.05199 0.13255 0.21285 1.17439 0.81423 0.74345 0.60578 0.74601 0.90912 0.93897 0.05075 0.14501 0.17887 0.51269 0.24979 0.50928 0.25781 0.50844 0.24583 0.51193 0.29626 0.51488 0.27949 0.47743 0.15041 0.47869 0.16022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.486138 -0.441433 -0.088234 -0.011697 -0.045314 -0.072372 -0.395075 -0.306600 0.237529 0.232913 0.245729 0.191813 0.205636 0.372159 0.361085 0.00000 -4.54527136e-01 -3.30146715e-01 -1.58277450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1553 -0.8391 -0.4023 1.4835 -69.0800 -43.4235 -47.2302 3.7986 -1.0931 1.0963 -15.8355 9.8210 6.0144 3.7986 -1.0931 1.0963 -24.9241 9.6230 -2.4678 -8.3591 18.4383 -7.8118 -9.3260 0.6395 1.2064 2.5108 -1930.7298 -173.6802 -75.0941 177.4486 -19.5561 72.0122 -5.8525 15.7415 -0.6085 -283.7693 -269.2715 -47.1087 6.3599 7.1527 24.8935 0 -432.6067091 7.651E-9 5.044E-5 -11.773276,7.3017078,4.4715682,2.8241647,-0.8126914,0.815093 C01 [X(C3H7N3O2)] -0.4545271 -0.3301467 -0.1582775 @ -0.000040993 -0.000000438 -0.000020545 -0.000034304 0.000017374 -0.000059823 -0.000052269 0.000110765 0.000002153 0.000126071 -0.000050338 0.000021076 -0.000103837 -0.000000164 -0.000005640 0.000106410 -0.000025837 -0.000025415 0.000021503 -0.000163705 -0.000039769 -0.000012762 0.000087715 0.000084687 -0.000017934 0.000011834 0.000000518 -0.000012983 0.000024853 -0.000002996 -0.000002443 0.000028830 0.000016909 0.000010210 -0.000003300 0.000001372 0.000000106 0.000009198 -0.000014163 0.000021886 -0.000003185 0.000017331 -0.000008661 -0.000043601 0.000024305 110.051 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000174517 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.051 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11653.inp" -scrdir="/scratch/" chk=000174517-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 000174517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.000138 0.000055 0.033482 0.008305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.7365224468 94 220 94 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.766540 0.000000 2.808927 4.873013 0.000000 4.005518 6.070027 1.265670 0.000000 5.151794 7.248001 2.445428 1.187361 0.000000 1.473153 2.458328 2.420502 3.617635 4.799411 0.000000 2.468519 3.837240 1.505284 2.391449 3.507508 1.535246 0.000000 2.380367 1.459786 3.825205 4.918207 6.062162 1.535562 2.562160 0.000000 2.121145 2.710793 2.669814 3.859905 5.014049 1.109644 2.173966 2.176198 0.000000 3.433677 4.205425 2.166469 2.722840 3.679809 2.188285 1.108578 2.868533 2.507498 0.000000 2.734511 4.129346 2.154781 2.745186 3.717083 2.181330 1.108326 2.789479 3.096164 1.807597 0.000000 2.645054 2.130589 4.102776 5.076058 6.161401 2.170507 2.770790 1.111805 3.091126 3.186599 2.535750 0.000000 3.363157 2.058512 4.228930 5.207609 6.294954 2.187040 2.868843 1.103105 2.510248 2.734605 3.201002 1.806896 0.000000 0.991847 3.684074 2.377978 3.510467 4.598466 2.018026 2.611639 3.256756 2.404704 3.626674 2.975057 3.541039 4.143489 0.000000 2.267482 0.993701 4.789973 6.020973 7.201746 2.522205 3.967378 1.985676 2.844703 4.562341 4.206788 2.442739 2.864694 3.160178 0.000000 C3H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:4.1,5.2,6.2/rA:15OON2N2N1CCCHHHHHHH/rB:;;s3;s4;s1;s3s6;s2s6;s6;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;; 7.8260443 0.7870113 0.7372891 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= 1953 NPrTT= 10059 LenC2= 1852 LenP2D= 6864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.21D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -432.436387011309 -432.322291175854 0.114095835455 -432.332261701964 -0.009970526110 -432.045172129721 0.287089572243 -432.541682198258 -0.496510068537 -432.472511618920 0.069170579337 -432.575375058910 -0.102863439989 -432.603101250331 -0.027726191422 -432.606363216573 -0.003261966242 -432.606722885313 -0.000359668740 -432.606740947679 -0.000018062367 -432.606745132740 -0.000004185061 -432.606712558826 0.000032573914 -432.606711188797 0.000001370029 -432.606712567780 -0.000001378983 -432.606712628562 -0.000000060781 -432.606712630259 -0.000000001697 -432.606712630591 -0.000000000332 -432.606712630607 -0.000000000016 -432.606712630609 -0.000000000002 -432.606712631 20 4.306834624613e+02 -1.732270800160e+03 5.092441026212e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10921061. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 2.57D+02 9.29D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 5.86D+02 6.17D+00. 45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 1.02D+00 1.33D-01. 45 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 1.25D-03 4.95D-03. 28 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 2.52D-07 5.97D-05. 4 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 1.13D-11 4.31D-07. 1 vectors produced by pass 6 Test12= 4.07D-15 2.08D-09 XBig12= 1.30D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.405 -2.169 49.770 2.701 -0.796 40.153 233.279 -21.653 81.436 17.400 -2.106 64.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244S 2017-09-12T11:41:41.000+02:00 -18.77748 -18.75645 -14.17555 -14.09365 -14.07587 -9.97320 -9.97279 -9.95394 -1.06152 -0.95358 -0.92317 -0.91761 -0.73991 -0.65862 -0.56208 -0.51789 -0.49424 -0.47674 -0.46343 -0.43849 -0.42334 -0.40034 -0.38983 -0.37255 -0.36513 -0.30596 -0.28249 -0.27974 -0.24337 -0.23774 -0.21902 -0.09939 -0.05964 0.01299 0.05501 0.07496 0.09137 0.10477 0.11594 0.12315 0.13493 0.15643 0.17592 0.18083 0.19704 0.21568 0.26068 0.27246 0.29653 0.30744 0.31802 0.33938 0.36000 0.36731 0.38773 0.39532 0.42735 0.44529 0.44927 0.50972 0.54834 0.58557 0.60073 0.62106 0.65283 0.66068 0.72077 0.74248 0.78377 0.83399 0.87415 0.88626 0.89259 0.94100 1.00127 1.01920 1.04584 1.05642 1.06925 1.12961 1.18038 1.23379 1.37029 1.46980 1.63366 1.64860 22.42481 22.56071 22.58822 31.09709 31.48838 31.51925 41.46889 41.49246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.486115 -0.441426 -0.088234 -0.011723 -0.045286 -0.072369 -0.395168 -0.306639 0.237533 0.232935 0.245761 0.191825 0.205649 0.372170 0.361086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N C C C -0.113944 -0.080340 -0.088234 -0.011723 -0.045286 0.165164 0.083528 0.090835 0.00000 4.12721117e-01 -3.77138152e-01 1.67530353e-01 1.00405086e+02 -2.16933451e+00 4.97701475e+01 2.70110627e+00 -7.95584320e-01 4.01531670e+01 -8.8553 -5.3140 -0.0009 -0.0007 0.0005 11.9911 39.9773 87.6642 101.2236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8067 87.6589 101.2195 117.5645 221.4595 272.1888 343.5795 403.1584 448.8687 484.3995 492.2780 523.2937 601.6942 823.9149 863.5225 905.7701 987.8813 1035.6750 1064.4334 1082.5800 1158.1477 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