Gaussian 09 GINC-KIMIK2158 CBGUSER 000005448 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.1206 0 1 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14462.inp" -scrdir="/scratch/" chk=000005448.chk nprocshared=12 mem=21GB #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 000005448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 3 3 4 4 4 5 5 6 6 7 7 3 5 8 8 12 6 13 14 6 7 9 10 8 11 1.6907 1.7375 1.2221 1.3807 1.0141 1.4573 1.0198 1.0196 1.4893 1.3393 1.0963 1.0969 1.4817 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 8 6 6 13 1 1 6 4 4 4 5 5 9 5 5 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 8 12 12 13 14 14 6 7 7 5 9 10 9 10 10 8 11 11 3 7 7 90.4854 114.573 121.9914 123.4356 109.4842 109.2506 105.7935 120.6463 113.926 125.4277 112.176 109.862 108.1114 111.0976 109.3693 105.9902 111.2639 126.3053 122.4308 127.1554 123.0929 109.7517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 1 1 12 12 13 13 13 14 14 14 1 1 1 7 7 7 1 1 6 6 5 5 11 11 1 1 1 1 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 3 3 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 12 6 7 2 7 2 7 5 9 10 5 9 10 4 9 10 4 9 10 8 11 8 11 2 3 2 3 0.0077 -179.9911 179.9912 -0.0141 -179.9884 -0.0002 0.0103 179.9985 -68.5621 55.5312 170.7652 176.0108 -59.8959 55.3381 89.9984 -33.4042 -150.059 -89.9956 146.6018 29.947 0.0163 -179.9818 -179.9894 0.0126 179.9785 -0.0103 -0.0234 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1995 LenP2D= 7167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.28D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00891 0.01105 0.01372 0.01580 0.01757 0.01925 0.02364 0.04625 0.05230 0.06605 0.09841 0.13567 0.14186 0.15603 0.16100 0.16502 0.19161 0.22095 0.23131 0.24230 0.25219 0.26112 0.32804 0.33307 0.33973 0.34104 0.35510 0.36267 0.39123 0.44370 0.44409 0.45593 0.48284 0.55848 0.93324 RFO step: Lambda=-9.25290762D-07. 1 2 3 0.00225976 0.00000460 0.00000000 0.00001408 0.00001376 0.00001376 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 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 3.39282 3.46422 2.39434 2.66472 1.92929 2.76145 1.92804 1.92485 2.86516 2.58057 2.11259 2.09356 2.79577 2.05834 1.52952 2.02767 2.10788 2.14762 2.03133 2.03589 2.00260 2.05589 1.96118 2.26611 1.94098 1.99665 1.88689 1.89390 1.89286 1.84793 2.01912 2.14151 2.12252 2.13756 2.25848 1.88714 0.01255 -3.13285 3.12921 -0.01442 3.13462 -0.00757 -0.00307 3.13793 -1.24141 0.91177 2.96558 2.58954 -1.54046 0.51335 2.81600 0.60515 -1.39458 -0.32314 -2.53399 1.74947 0.01365 -3.13729 -3.13029 0.00196 3.13672 -0.00422 0.00437 -3.13657 0.00011 0.00001 0.00014 0.00034 0.00005 0.00015 0.00006 0.00007 0.00008 0.00002 0.00000 0.00002 -0.00017 0.00003 0.00000 -0.00012 0.00008 0.00004 -0.00001 -0.00004 0.00004 -0.00005 0.00006 -0.00001 0.00004 0.00002 -0.00006 -0.00003 -0.00001 0.00003 0.00002 -0.00007 0.00006 -0.00027 0.00023 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00005 -0.00002 0.00003 -0.00006 -0.00001 0.00033 -0.00006 0.00026 0.00079 0.00009 0.00069 0.00033 0.00039 0.00003 0.00011 0.00013 0.00000 -0.00037 0.00009 -0.00021 0.00000 0.00005 -0.00003 0.00012 -0.00054 -0.00007 -0.00044 0.00033 0.00013 -0.00041 0.00052 -0.00086 -0.00006 0.00022 0.00063 -0.00001 -0.00024 0.00026 -0.00085 0.00097 -0.00011 0.00107 0.00142 -0.00181 -0.00084 0.00049 -0.00100 0.00013 -0.00135 -0.00098 -0.00099 -0.00047 0.00003 0.00002 0.00054 -0.00356 -0.00388 -0.00471 -0.00471 -0.00504 -0.00587 0.00048 0.00137 0.00158 0.00247 -0.00130 0.00031 -0.00219 -0.00058 0.00013 -0.00020 0.00000 0.00039 0.00004 0.00019 -0.00004 -0.00005 0.00015 -0.00001 -0.00014 0.00002 -0.00031 0.00001 0.00019 -0.00040 0.00042 -0.00001 -0.00049 -0.00033 -0.00015 0.00019 -0.00001 -0.00018 0.00034 -0.00008 -0.00005 0.00017 -0.00045 0.00003 0.00002 -0.00045 0.00044 -0.00066 0.00044 0.00022 -0.00173 -0.00024 0.00007 0.00179 0.00100 0.00121 -0.00053 -0.00031 0.00078 0.00122 0.00117 0.00220 0.00263 0.00258 0.00112 0.00087 0.00098 -0.00095 -0.00120 -0.00109 -0.00154 0.00015 0.00044 0.00213 0.00049 0.00025 -0.00117 -0.00141 0.00046 -0.00026 0.00026 0.00118 0.00014 0.00088 0.00029 0.00034 0.00018 0.00009 -0.00002 0.00002 -0.00068 0.00009 -0.00002 -0.00040 0.00046 -0.00005 -0.00042 -0.00093 -0.00029 -0.00026 0.00032 -0.00006 -0.00007 0.00043 -0.00090 0.00011 -0.00023 0.00066 0.00001 -0.00069 0.00070 -0.00152 0.00140 0.00011 -0.00066 0.00118 -0.00173 0.00095 0.00148 0.00022 -0.00040 -0.00166 -0.00018 0.00023 0.00071 0.00222 0.00263 0.00311 -0.00244 -0.00302 -0.00373 -0.00566 -0.00624 -0.00695 -0.00106 0.00152 0.00202 0.00461 -0.00082 0.00056 -0.00337 -0.00199 3.39328 3.46396 2.39460 2.66590 1.92943 2.76232 1.92832 1.92519 2.86534 2.58067 2.11258 2.09358 2.79509 2.05843 1.52950 2.02727 2.10834 2.14757 2.03090 2.03496 2.00231 2.05563 1.96150 2.26605 1.94091 1.99708 1.88599 1.89401 1.89263 1.84859 2.01913 2.14082 2.12322 2.13605 2.25988 1.88726 0.01190 -3.13168 3.12748 -0.01348 3.13610 -0.00735 -0.00347 3.13627 -1.24159 0.91201 2.96629 2.59176 -1.53783 0.51646 2.81356 0.60213 -1.39831 -0.32880 -2.54023 1.74252 0.01259 -3.13577 -3.12826 0.00656 3.13590 -0.00366 0.00100 -3.13856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000080 0.007737 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 4 5 5 6 6 7 7 3 5 8 8 12 6 13 14 6 7 9 10 8 11 1.7954 1.8332 1.267 1.4101 1.0209 1.4613 1.0203 1.0186 1.5162 1.3656 1.1179 1.1079 1.4795 1.0892 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0002|-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 3 1 1 8 6 6 13 1 1 6 4 4 4 5 5 9 5 5 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 8 12 12 13 14 14 6 7 7 5 9 10 9 10 10 8 11 11 3 7 7 87.6351 116.1772 120.7727 123.0497 116.3865 116.6478 114.7405 117.7941 112.3673 129.8385 111.2099 114.3997 108.1111 108.5126 108.4532 105.8784 115.6871 122.6994 121.6112 122.4733 129.4012 108.1254 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 5 5 3 3 1 1 12 12 13 13 13 14 14 14 1 1 1 7 7 7 1 1 6 6 5 5 11 1 1 1 1 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 3 3 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 6 7 2 7 2 7 5 9 10 5 9 10 4 9 10 4 9 10 8 11 8 11 2 3 2 0.7191 -179.4992 179.2903 -0.8264 179.6003 -0.4336 -0.1759 179.7902 -71.1276 52.2408 169.9155 148.3696 -88.2619 29.4127 161.3449 34.6726 -79.9033 -18.5146 -145.1869 100.2372 0.7822 -179.7535 -179.3522 0.112 179.7211 -0.2419 0.2505 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.777763 0.000000 1.690676 2.332031 0.000000 3.551256 5.547322 4.634937 0.000000 1.737473 3.479042 2.434536 2.445471 0.000000 2.806228 4.856639 3.890655 1.457327 1.489316 0.000000 2.588464 2.380405 2.341878 3.307659 1.339338 2.514844 0.000000 2.589643 1.222144 1.380718 4.520585 2.329915 3.773363 1.481657 0.000000 2.898030 5.574937 4.273750 2.100329 2.143699 1.096322 3.343421 4.427944 0.000000 3.672465 5.034059 4.504350 2.078679 2.122477 1.096916 2.686821 4.102198 1.751485 0.000000 3.638460 2.729967 3.357178 3.526484 2.160922 2.862298 1.079057 2.252659 3.811830 2.646474 0.000000 2.388151 2.680657 1.014050 5.566819 3.431641 4.863855 3.312895 2.116036 5.165589 5.505519 4.282382 0.000000 3.321405 5.812156 4.565909 1.019754 2.724856 2.038402 3.745978 4.723645 2.360938 2.926214 4.182667 5.399402 0.000000 4.433634 6.475398 5.602239 1.019554 3.320551 2.035447 4.173475 5.466341 2.384415 2.329791 4.253099 6.540442 1.626449 0.000000 3.3223217 1.2466790 0.9658090 -9.95125 -9.94747 -9.90955 -7.75593 -5.77990 -5.77307 -5.76431 -0.96813 -0.90422 -0.83836 -0.76078 -0.69150 -0.64447 -0.56379 -0.53105 -0.47113 -0.45607 -0.42820 -0.42277 -0.39799 -0.38436 -0.37229 -0.34585 -0.33349 -0.30754 -0.26032 -0.20496 -0.19798 -0.19107 -0.05875 -0.04885 0.03353 0.04040 0.06352 0.07615 0.10455 0.12735 0.14124 0.15908 0.16476 0.19087 0.20665 0.21931 0.27331 0.28288 0.28622 0.31571 0.33471 0.34020 0.36636 0.37421 0.39768 0.40048 0.42067 0.43468 0.48221 0.49678 0.50474 0.51239 0.52001 0.55250 0.57174 0.59324 0.64544 0.65277 0.67603 0.77041 0.79190 0.81433 0.82313 0.85159 0.90348 0.92297 0.94226 0.95135 0.96820 1.05569 1.08210 1.20019 1.25307 1.32046 1.42854 1.68515 5.05158 5.09455 5.15596 7.33406 22.34395 22.48498 22.59860 22.71309 31.43091 31.44878 41.57052 191.58473 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 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 -88.15238 -18.72502 -14.05233 -13.99020 -9.99873 -9.95125 -9.94747 -9.90955 -7.75593 -5.77990 -5.77307 -5.76431 -0.96813 -0.90422 -0.83836 -0.76078 -0.69150 -0.64447 -0.56379 -0.53105 -0.47113 -0.45607 -0.42820 -0.42277 -0.39799 -0.38436 -0.37229 -0.34585 -0.33349 -0.30754 -0.26032 -0.20496 -0.19798 -0.19107 -0.05875 -0.04885 0.03353 0.04040 0.06352 0.07615 0.10455 0.12735 0.14124 0.15908 0.16476 0.19087 0.20665 0.21931 0.27331 0.28288 0.28622 0.31571 0.33471 0.34020 0.36636 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-0.82269 -0.38699 -0.66174 0.95817 -0.84671 -0.26472 1.16401 0.04825 0.07187 0.56721 0.40098 0.01964 0.03255 -0.02134 -0.10688 0.08298 -0.34126 0.11108 0.09625 -0.07069 -0.16029 -0.10984 0.09999 0.04138 0.41199 0.00490 0.10370 0.13315 0.33016 -0.13979 0.42763 -1.04215 0.14076 -0.18774 -0.03035 -0.90329 0.07576 -0.42634 -0.40620 -0.69280 -1.17931 -1.59151 -0.38635 0.09720 0.14381 0.58451 -0.20718 -0.08924 0.24899 -0.02052 -0.00021 -0.03716 0.03820 -0.10448 -0.09787 0.01779 0.03082 0.04374 -0.00790 -0.08656 -0.00507 -0.02014 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74106 1.22733 0.97763 1.00761 1.10523 0.80889 1.78706 1.79868 1.81072 0.21294 0.20980 0.20858 0.55516 0.71809 0.86311 0.19945 0.42568 0.86028 1.13244 0.85926 0.97154 0.82921 1.14172 1.20137 1.06691 0.27179 0.37718 0.38075 1.15918 0.83111 0.82108 0.79751 0.93929 0.97736 1.20685 0.28154 0.23545 0.51718 1.15944 0.83095 0.85086 0.78468 0.97802 1.08978 0.98531 0.24092 0.34235 0.24545 1.17435 0.81396 0.76374 0.47791 0.95208 0.86076 0.81190 -0.06899 -0.10070 0.29167 1.17423 0.81425 0.72945 0.66873 0.86116 0.96101 0.85474 0.11615 0.27554 0.07910 1.17429 0.81412 0.75122 0.53503 0.89523 0.94764 0.80724 0.06442 0.17556 0.20888 1.17446 0.81415 0.79370 0.14613 0.91759 0.83182 0.78371 0.08225 0.04388 0.15711 0.52087 0.27021 0.51599 0.23486 0.51048 0.19757 0.48215 0.15115 0.50958 0.23236 0.51006 0.21145 -4.4231 -3.3274 -1.0408 5.6319 -51.9318 -51.8502 -56.0639 -6.7369 2.3023 -4.2542 1.3502 1.4317 -2.7819 -6.7369 2.3023 -4.2542 -51.5026 29.6497 0.7360 10.6369 -18.2223 -1.2279 6.5636 9.8962 -1.3600 3.5484 -914.3540 -378.7540 -110.0794 -63.4039 -11.0891 -18.1210 -8.5255 0.4083 -1.5046 -229.1942 -185.5414 -88.6351 -22.1336 9.9929 8.2464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.935940 0.000000 1.795402 2.347830 0.000000 4.132811 5.394642 4.906242 0.000000 1.833185 3.626549 2.512452 2.457094 0.000000 2.872532 5.054081 3.988765 1.461295 1.516178 0.000000 2.670328 2.484720 2.339921 2.961558 1.365580 2.610821 0.000000 2.728664 1.267028 1.410111 4.418723 2.409364 3.886710 1.479456 0.000000 2.890802 5.724245 4.326315 2.175976 2.150567 1.117936 3.404236 4.504003 0.000000 3.247174 5.537019 4.424699 2.090278 2.142317 1.107865 3.179993 4.386602 1.776192 0.000000 3.721947 2.855086 3.367205 2.746207 2.158316 2.935778 1.089225 2.250445 3.868548 3.475248 0.000000 2.478188 2.655742 1.020936 5.921613 3.516332 4.966678 3.317640 2.144989 5.221175 5.361754 4.299275 0.000000 4.432570 5.456906 5.092161 1.020272 2.839922 2.121683 3.182153 4.555738 2.525916 2.990450 2.914323 6.080919 0.000000 4.960407 6.263037 5.814736 1.018589 3.332042 2.123221 3.844786 5.318014 2.733732 2.320881 3.517464 6.831271 1.717073 0.000000 2.7722763 1.2653259 0.8815117 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1986 LenP2D= 7091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.61D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -737.921089516069 -737.242644947086 0.678444568983 -737.970991056149 -0.728346109063 -738.242841625523 -0.271850569374 -738.251141527107 -0.008299901584 -738.253804450183 -0.002662923076 -738.254617809674 -0.000813359491 -738.254873898443 -0.000256088769 -738.254895375593 -0.000021477151 -738.254898440414 -0.000003064820 -738.254898837421 -0.000000397008 -738.254920754419 -0.000021916998 -738.254920832664 -0.000000078245 -738.254920670465 0.000000162199 -738.254920856280 -0.000000185815 -738.254920857499 -0.000000001219 -738.254920857620 -0.000000000121 -738.254920857630 -0.000000000010 -738.254920857632 -0.000000000003 -738.254920858 19 7.364658152708e+02 -2.615300640300e+03 7.034686933463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727815. IVT= 50378 IEndB= 50378 NGot= 2818572288 MDV= 2805768136 LenX= 2805768136 LenY= 2805757695 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74017077e+00 -1.30908215e+00 -4.09478719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.037824354 -0.055993769 -0.000257938 0.065603899 0.022514908 0.007683715 0.033577307 -0.002002170 0.006089944 -0.009460560 0.001283465 0.014473869 -0.031371667 0.022865586 -0.011681827 -0.004628488 -0.003526353 -0.010410166 0.018994080 -0.009020970 0.003822726 -0.037577917 0.022635120 -0.007405702 0.000459447 -0.010896805 -0.012248447 0.003341588 0.004188302 -0.002301433 0.000562373 0.005598826 -0.000228752 0.003648974 -0.001550903 0.000846552 0.004003481 -0.005805093 0.011816962 -0.009328163 0.009709856 -0.000199503 0.065603899 0.019425476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.278710672934 -738.278746594059 -0.000035921124 -738.278743234556 0.000003359503 -738.278747199845 -0.000003965289 -738.278747400859 -0.000000201015 -738.278747421826 -0.000000020967 -738.278747427102 -0.000000005276 -738.278747427340 -0.000000000238 -738.278747427367 -0.000000000026 -738.278747427367 0.000000000000 -738.278747427 10 7.356437724352e+02 -2.589316556974e+03 6.911651654280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727815. IVT= 50378 IEndB= 50378 NGot= 2818572288 MDV= 2805768136 LenX= 2805768136 LenY= 2805757695 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= 5050 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 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 -88.146815 -18.730198 -14.047635 -13.994408 -10.002692 -9.961004 -9.960287 -9.914354 -7.746319 -5.770533 -5.764599 -5.754951 -0.941378 -0.863209 -0.824836 -0.741361 -0.679462 -0.641046 -0.552156 -0.514463 -0.474014 -0.455392 -0.421312 -0.405825 -0.392664 -0.383005 -0.366016 -0.347417 -0.330539 -0.288897 -0.247498 -0.205309 -0.198389 -0.194394 -0.072124 -0.064918 0.010503 0.036306 0.056030 0.081762 0.096419 0.112901 0.138821 0.161017 0.174244 0.178636 0.190987 0.211096 0.260642 0.270568 0.296790 0.300323 0.330735 0.341566 0.378004 0.387512 0.389230 0.401244 0.411716 0.427696 0.471843 0.485652 0.500549 0.511611 0.519946 0.556249 0.558794 0.588076 0.594896 0.669054 0.743574 0.774962 0.786811 0.795176 0.839982 0.847701 0.904648 0.908970 0.924730 0.953632 1.029292 1.050765 1.073684 1.174838 1.255341 1.307106 1.358233 1.692260 5.060571 5.090547 5.137373 7.320235 22.319424 22.487733 22.581294 22.694197 31.422010 31.434925 41.564938 191.561184 121.096417 29.117807 22.046371 22.050089 15.958701 15.959682 15.955212 15.953989 18.394767 17.454825 17.461655 17.476261 2.431746 2.132432 1.801333 1.852235 2.140481 1.743068 1.611505 1.569097 1.255472 1.559507 1.657707 1.480581 1.408025 1.429928 1.329631 2.207886 1.966737 1.782837 1.391161 2.384515 1.640676 2.119550 2.329019 1.868024 2.396408 1.995770 1.327511 1.329387 1.246008 1.299608 1.294684 1.311881 1.234241 1.569221 1.603404 1.782257 1.387549 1.630963 1.486719 1.320910 2.006161 1.588416 2.186810 1.816925 1.681633 1.921578 2.186783 2.170124 2.154342 2.750555 2.298380 2.773821 2.848013 2.045105 2.472872 2.781419 2.423717 2.489663 2.535050 2.677231 2.560133 2.434269 2.602157 3.035820 3.053882 2.824355 3.205794 3.117138 2.716001 2.915398 2.543858 3.054573 3.232158 3.053942 3.064286 5.183504 13.831136 13.881298 13.865059 29.724396 57.409212 57.401441 57.387629 57.394690 80.074808 80.074016 105.844054 495.160593 7.356437724352D+02 PT837.700S 2017-04-14T04:00:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C H H H H H H 0.482700 -0.232179 -0.766531 -0.507762 0.023313 -0.534358 -0.373633 0.255181 0.208918 0.249157 0.291948 0.366692 0.258057 0.278495 0.00000 -9.96100 -9.96029 -9.91435 -7.74632 -5.77053 -5.76460 -5.75495 -0.94138 -0.86321 -0.82484 -0.74136 -0.67946 -0.64105 -0.55216 -0.51446 -0.47401 -0.45539 -0.42131 -0.40582 -0.39266 -0.38300 -0.36602 -0.34742 -0.33054 -0.28890 -0.24750 -0.20531 -0.19839 -0.19439 -0.07212 -0.06492 0.01050 0.03631 0.05603 0.08176 0.09642 0.11290 0.13882 0.16102 0.17424 0.17864 0.19099 0.21110 0.26064 0.27057 0.29679 0.30032 0.33074 0.34157 0.37800 0.38751 0.38923 0.40124 0.41172 0.42770 0.47184 0.48565 0.50055 0.51161 0.51995 0.55625 0.55879 0.58808 0.59490 0.66905 0.74357 0.77496 0.78681 0.79518 0.83998 0.84770 0.90465 0.90897 0.92473 0.95363 1.02929 1.05077 1.07368 1.17484 1.25534 1.30711 1.35823 1.69226 5.06057 5.09055 5.13737 7.32023 22.31942 22.48773 22.58129 22.69420 31.42201 31.43492 41.56494 191.56118 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 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 -88.14681 -18.73020 -14.04763 -13.99441 -10.00269 -9.96100 -9.96029 -9.91435 -7.74632 -5.77053 -5.76460 -5.75495 -0.94138 -0.86321 -0.82484 -0.74136 -0.67946 -0.64105 -0.55216 -0.51446 -0.47401 -0.45539 -0.42131 -0.40582 -0.39266 -0.38300 -0.36602 -0.34742 -0.33054 -0.28890 -0.24750 -0.20531 -0.19839 -0.19439 -0.07212 -0.06492 0.01050 0.03631 0.05603 0.08176 0.09642 0.11290 0.13882 0.16102 0.17424 0.17864 0.19099 0.21110 0.26064 0.27057 0.29679 0.30032 0.33074 0.34157 0.37800 0.38751 0.38923 0.40124 0.41172 0.42770 0.47184 0.48565 0.50055 0.51161 0.51995 0.55625 0.55879 0.58808 0.59490 0.66905 0.74357 0.77496 0.78681 0.79518 0.83998 0.84770 0.90465 0.90897 0.92473 0.95363 1.02929 1.05077 1.07368 1.17484 1.25534 1.30711 1.35823 1.69226 5.06057 5.09055 5.13737 7.32023 22.31942 22.48773 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0.05345 1.36106 -0.52340 0.64251 -0.79723 0.45258 -0.14457 0.71820 -0.01212 -1.63685 0.02353 -0.50723 -0.39122 -0.21025 0.46554 0.00461 0.11614 0.00632 -0.02417 0.03431 0.01818 0.00622 -0.10397 -0.04298 -0.00297 0.01628 0.01413 -0.03297 -0.05861 -0.00250 -0.02139 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74111 1.22725 0.97885 1.00706 1.10959 0.83106 1.78601 1.79824 1.80879 0.21321 0.21051 0.20930 0.53553 0.70284 0.83252 0.26224 0.53050 0.83376 1.13254 0.85917 0.97633 0.85255 1.12839 1.16771 1.07355 0.30320 0.38661 0.38148 1.15936 0.83102 0.82752 0.80560 0.92170 0.97800 1.14629 0.31599 0.25936 0.47090 1.15918 0.83141 0.82201 0.73320 1.08588 1.08448 0.94057 0.39021 0.37715 0.16526 1.17457 0.81395 0.76392 0.54156 0.91152 0.81923 0.80072 -0.06906 0.01732 0.24515 1.17429 0.81432 0.72896 0.64979 0.85123 0.88824 0.90465 0.09336 0.14942 0.15499 1.17432 0.81414 0.74851 0.55471 0.88510 0.92298 0.82612 0.06342 0.16406 0.20427 1.17458 0.81417 0.79496 0.18440 0.90981 0.80203 0.77043 0.07908 0.04935 0.13974 0.51075 0.27875 0.50903 0.24613 0.50343 0.19252 0.48203 0.16767 0.49870 0.21415 0.50010 0.20743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C H H H H H H 0.381621 -0.261517 -0.715753 -0.589358 -0.018868 -0.409272 -0.357616 0.281453 0.210505 0.244841 0.304052 0.350294 0.287146 0.292473 0.00000 -1.95284644e+00 -9.45670758e-01 -4.62316550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9636 -2.4037 -1.1751 5.6388 -49.3627 -54.4783 -54.1113 -9.4520 -4.1750 0.2281 3.2881 -1.8275 -1.4605 -9.4520 -4.1750 0.2281 -44.1566 34.0876 27.3521 2.9946 -3.6683 -4.1896 -7.0437 14.4622 4.9261 -2.4586 -932.4112 -425.8414 -162.2911 -90.8036 -63.5881 12.1937 -81.5766 -32.1445 -89.5006 -220.8677 -184.6683 -99.9441 -31.1383 -16.0788 2.6062 0 -738.2787474 8.766E-9 1.642E-4 2.4446049,-1.3587286,-1.0858763,-7.0273064,-3.1039819,0.1695576 C01 [X(C4H6N2O1S1)] -1.9528464 -0.9456708 -0.4623165 @ -0.000140431 -0.000001573 -0.000057638 0.000246284 -0.000059122 -0.000061008 0.000264198 -0.000305717 -0.000092031 -0.000045915 0.000135760 0.000036880 0.000057699 -0.000071155 0.000162120 -0.000031423 -0.000161439 -0.000102670 0.000265261 -0.000003086 -0.000209028 -0.000608452 0.000428335 0.000275375 0.000019224 -0.000003370 -0.000009947 0.000013579 0.000073429 -0.000003105 -0.000078106 -0.000021556 0.000067106 0.000061444 0.000004059 -0.000016018 0.000039154 -0.000017494 0.000056628 -0.000062515 0.000002928 -0.000046666 124.1206 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000005448 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1206 0 1 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16911.inp" -scrdir="/scratch/" chk=000005448-Freq.chk nprocshared=12 mem=21GB #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 000005448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000624 0.000173 0.015772 0.006159 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.269324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.2288734792 100 228 100 34 34 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.935939 0.000000 1.795402 2.347829 0.000000 4.132811 5.394642 4.906243 0.000000 1.833185 3.626548 2.512452 2.457095 0.000000 2.872532 5.054080 3.988765 1.461295 1.516178 0.000000 2.670328 2.484720 2.339921 2.961558 1.365581 2.610821 0.000000 2.728664 1.267028 1.410111 4.418723 2.409364 3.886709 1.479456 0.000000 2.890803 5.724245 4.326316 2.175976 2.150568 1.117936 3.404237 4.504003 0.000000 3.247174 5.537018 4.424700 2.090279 2.142318 1.107866 3.179993 4.386603 1.776192 0.000000 3.721947 2.855086 3.367205 2.746207 2.158316 2.935777 1.089224 2.250445 3.868548 3.475248 0.000000 2.478188 2.655742 1.020936 5.921613 3.516331 4.966678 3.317640 2.144989 5.221175 5.361753 4.299274 0.000000 4.432570 5.456905 5.092161 1.020272 2.839922 2.121682 3.182152 4.555737 2.525915 2.990450 2.914323 6.080919 0.000000 4.960408 6.263037 5.814737 1.018589 3.332043 2.123222 3.844786 5.318015 2.733732 2.320882 3.517464 6.831271 1.717074 0.000000 C4H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:7,6,5,8,4,3,2,1/CRV:1.3,3.3,4.3,7.1/rA:14SO1NNC3CC3C3HHHHHH/rB:;s1;;s1;s4s5;s5;s2s3s7;s6;s6;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;; 2.7722764 1.2653259 0.8815117 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= 2080 NPrTT= 10338 LenC2= 1986 LenP2D= 7091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.61D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -737.968830598537 -737.208310477388 0.760520121150 -737.943492929280 -0.735182451893 -738.257975340900 -0.314482411619 -738.266202307226 -0.008226966326 -738.276197257850 -0.009994950624 -738.278319621491 -0.002122363640 -738.278700183613 -0.000380562122 -738.278718862313 -0.000018678700 -738.278721573421 -0.000002711108 -738.278742299992 -0.000020726571 -738.278741850011 0.000000449981 -738.278742266519 -0.000000416508 -738.278742386240 -0.000000119721 -738.278742425780 -0.000000039540 -738.278742426734 -0.000000000955 -738.278742426794 -0.000000000060 -738.278742426800 -0.000000000006 -738.278742427 18 7.356437574259e+02 -2.589316564111e+03 6.911651907796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727979. IVT= 50542 IEndB= 50542 NGot= 2818572288 MDV= 2805767972 LenX= 2805767972 LenY= 2805757531 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13711804. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 2.50D+02 1.02D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 6.87D+01 1.51D+00. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 5.67D-01 1.31D-01. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 5.34D-04 3.21D-03. 32 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 8.75D-08 3.60D-05. 6 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 7.64D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 1.01D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.791 -8.252 90.785 -2.576 -0.634 38.176 179.742 -54.194 238.410 -5.541 -3.688 56.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT196.300S 2017-04-14T04:01:17.000+02:00 -88.14681 -18.73020 -14.04763 -13.99441 -10.00269 -9.96100 -9.96029 -9.91436 -7.74632 -5.77053 -5.76460 -5.75495 -0.94138 -0.86321 -0.82484 -0.74136 -0.67946 -0.64105 -0.55216 -0.51446 -0.47402 -0.45539 -0.42131 -0.40583 -0.39267 -0.38301 -0.36602 -0.34742 -0.33054 -0.28890 -0.24750 -0.20531 -0.19839 -0.19439 -0.07212 -0.06492 0.01049 0.03630 0.05603 0.08176 0.09641 0.11290 0.13880 0.16101 0.17423 0.17864 0.19098 0.21109 0.26062 0.27058 0.29673 0.30027 0.33073 0.34155 0.37800 0.38750 0.38923 0.40122 0.41171 0.42766 0.47182 0.48564 0.50053 0.51162 0.51993 0.55623 0.55878 0.58805 0.59488 0.66905 0.74357 0.77496 0.78680 0.79519 0.83997 0.84770 0.90464 0.90896 0.92473 0.95361 1.02929 1.05074 1.07367 1.17477 1.25532 1.30710 1.35821 1.69230 5.06053 5.09053 5.13733 7.32022 22.31942 22.48773 22.58129 22.69419 31.42201 31.43492 41.56494 191.56118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C H H H H H H 0.381676 -0.261539 -0.715746 -0.589349 -0.018953 -0.409318 -0.357544 0.281475 0.210507 0.244856 0.304033 0.350284 0.287143 0.292475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N N C C C C 0.381676 -0.261539 -0.365462 -0.009731 -0.018953 0.046045 -0.053510 0.281475 0.00000 -1.86820521e+00 1.18632484e+00 -1.56030346e-01 9.57910889e+01 -8.25178830e+00 9.07845421e+01 -2.57618684e+00 -6.33694151e-01 3.81764448e+01 -11.6739 -9.1934 0.0022 0.0025 0.0025 7.7161 69.3216 141.8191 180.3197 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 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 69.2752 141.8122 180.3189 203.7119 205.4868 362.3857 412.1344 423.2252 464.8426 495.4914 518.7685 567.8985 681.7101 683.9194 770.1208 843.2081 911.4487 929.9436 1028.2711 1133.2453 1137.8198 1170.6001 1232.8146 1260.4685 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