Gaussian 09 GINC-KIMIK2035 CBGUSER 000075744 EM64L-G09RevD.01 9-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 108.05499999999999 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10748.inp" -scrdir="/scratch/" chk=000075744.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 000075744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 5 5 6 6 6 7 8 3 15 4 16 7 8 6 7 9 10 8 11 12 13 14 1.3969 0.9721 1.3968 0.9722 1.2908 1.2908 1.5223 1.5048 1.0957 1.0958 1.5046 1.0956 1.0958 1.1049 1.1049 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 3 4 1 2 6 6 6 7 7 9 5 5 5 8 8 11 3 3 5 4 4 6 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 15 16 7 8 7 9 10 9 10 10 8 11 12 11 12 12 5 13 13 6 14 14 101.5938 101.5932 108.4898 108.4999 110.2083 110.3465 110.7262 107.9823 109.725 107.7794 110.216 110.347 110.7254 107.9799 109.7274 107.7718 120.6884 122.2354 117.0761 120.6879 122.2318 117.0803 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 15 16 1 1 2 2 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 11 11 12 12 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 5 13 6 14 8 11 12 8 11 12 8 11 12 3 13 3 13 3 13 4 14 4 14 4 14 179.981 179.9865 179.6268 -0.2817 179.6119 -0.2994 -177.2487 63.5815 -55.6527 63.5836 -55.5861 -174.8203 -55.6603 -174.83 65.9358 116.0751 -64.0118 -123.3272 56.5859 -6.1063 173.8068 116.0843 -64.0 -123.3143 56.6014 -6.1027 173.813 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 16 16 16 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= 10632 LenC2= 1943 LenP2D= 7087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00246 0.00703 0.01337 0.01337 0.01415 0.01960 0.03161 0.04235 0.04294 0.05417 0.05519 0.05553 0.08942 0.09236 0.12481 0.12739 0.14607 0.16000 0.16000 0.17371 0.20485 0.21953 0.22000 0.22880 0.23790 0.25000 0.30738 0.31886 0.31998 0.33147 0.33418 0.34151 0.34164 0.34179 0.34604 0.46145 0.48517 0.52945 0.54492 0.69803 0.71708 RFO step: Lambda=-2.14965926D-08. 1 2 0.00127573 0.00000060 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.78436 1.87417 2.78436 1.87417 2.47376 2.47376 2.94705 2.85011 2.09707 2.08611 2.85011 2.09707 2.08611 2.08658 2.08658 1.78552 1.78552 1.91842 1.91842 1.94717 1.90185 1.92148 1.90437 1.91210 1.87535 1.94717 1.90185 1.92148 1.90437 1.91210 1.87534 2.08454 2.12256 2.07608 2.08454 2.12256 2.07607 3.13844 3.13860 -3.14142 -0.00566 3.14158 -0.00570 3.05554 0.95174 -1.10084 0.95174 -1.15206 3.07855 -1.10085 3.07854 1.02596 2.13663 -0.99928 -2.04424 1.10304 0.00442 -3.13150 2.13687 -0.99919 -2.04399 1.10314 0.00465 -3.13141 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00014 -0.00001 0.00014 -0.00001 0.00003 0.00003 0.00013 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00011 -0.00008 0.00014 0.00003 0.00007 -0.00004 -0.00011 -0.00008 0.00014 0.00003 0.00007 -0.00012 -0.00007 0.00019 -0.00012 -0.00007 0.00019 0.00007 0.00005 0.00006 -0.00019 0.00007 -0.00018 0.00125 0.00118 0.00121 0.00118 0.00110 0.00113 0.00121 0.00113 0.00116 -0.00047 -0.00023 -0.00054 -0.00030 -0.00036 -0.00012 -0.00046 -0.00022 -0.00053 -0.00029 -0.00036 -0.00011 0.00004 -0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00008 0.00005 0.00007 -0.00001 -0.00006 0.00003 -0.00007 0.00005 0.00007 -0.00003 -0.00006 0.00004 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00019 -0.00009 0.00000 -0.00002 0.00029 0.00005 0.00017 0.00022 0.00010 0.00020 0.00024 0.00013 0.00009 0.00013 0.00002 0.00018 0.00019 0.00019 0.00020 0.00019 0.00020 0.00011 0.00034 0.00011 0.00035 0.00010 0.00034 0.00018 -0.00004 0.00017 -0.00004 0.00002 0.00002 0.00014 -0.00005 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00012 -0.00006 -0.00001 0.00013 -0.00003 0.00010 -0.00011 -0.00005 -0.00001 0.00011 -0.00003 0.00010 -0.00007 -0.00010 0.00017 -0.00008 -0.00010 0.00017 0.00026 -0.00003 0.00006 -0.00021 0.00036 -0.00013 0.00143 0.00140 0.00131 0.00137 0.00134 0.00126 0.00129 0.00126 0.00118 -0.00029 -0.00004 -0.00035 -0.00009 -0.00017 0.00008 -0.00035 0.00013 -0.00042 0.00006 -0.00025 0.00023 2.78454 1.87413 2.78454 1.87413 2.47378 2.47378 2.94720 2.85005 2.09701 2.08608 2.85005 2.09701 2.08608 2.08655 2.08655 1.78552 1.78551 1.91840 1.91840 1.94705 1.90180 1.92147 1.90451 1.91206 1.87545 1.94707 1.90180 1.92147 1.90448 1.91207 1.87544 2.08446 2.12246 2.07625 2.08446 2.12246 2.07625 3.13870 3.13857 -3.14136 -0.00586 -3.14124 -0.00583 3.05696 0.95313 -1.09953 0.95312 -1.15072 3.07981 -1.09955 3.07980 1.02714 2.13634 -0.99932 -2.04459 1.10294 0.00424 -3.13141 2.13652 -0.99906 -2.04441 1.10320 0.00440 -3.13118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.003486 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.189543e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 5 5 6 6 6 7 8 3 15 4 16 7 8 6 7 9 10 8 11 12 13 14 1.4734 0.9918 1.4734 0.9918 1.3091 1.3091 1.5595 1.5082 1.1097 1.1039 1.5082 1.1097 1.1039 1.1042 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 4 1 2 6 6 6 7 7 9 5 5 5 8 8 11 3 3 5 4 4 6 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 15 16 7 8 7 9 10 9 10 10 8 11 12 11 12 12 5 13 13 6 14 14 102.3028 102.3027 109.9174 109.9173 111.5644 108.9682 110.0927 109.1126 109.5551 107.4498 111.5648 108.9682 110.0926 109.1126 109.5553 107.4492 119.4351 121.6137 118.9504 119.4353 121.6137 118.9503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 15 16 1 1 2 2 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 11 11 12 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 4 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 7 8 5 13 6 14 8 11 12 8 11 12 8 11 12 3 13 3 13 3 13 4 14 4 14 4 179.8192 179.8288 -179.9899 -0.3242 -180.0005 -0.3264 175.0694 54.5305 -63.0733 54.5308 -66.0082 176.388 -63.0738 176.3872 58.7834 122.4199 -57.2548 -117.1261 63.1993 0.2531 -179.4216 122.4335 -57.2492 -117.1121 63.2051 0.2665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 7.855839 0.000000 1.396892 6.595861 0.000000 6.595662 1.396822 5.382534 0.000000 3.621831 4.493748 2.431773 3.449752 0.000000 4.493572 3.621685 3.449730 2.431597 1.522321 0.000000 2.182036 5.878084 1.290844 4.702937 1.504818 2.482859 0.000000 5.877908 2.182109 4.702926 1.290833 2.482826 1.504636 3.812527 0.000000 4.198088 4.708955 3.138332 3.913174 1.095709 2.162861 2.117340 2.762323 0.000000 3.905800 4.344296 2.537251 3.373068 1.095825 2.167730 2.139723 2.704935 1.770505 0.000000 4.708616 4.197797 3.913047 3.138030 2.162822 1.095647 2.762257 2.117104 2.477025 3.074417 0.000000 4.343881 3.905583 3.372859 2.537076 2.167676 1.095766 2.704801 2.139550 3.074403 2.554325 1.770322 0.000000 2.355742 6.428468 2.099657 5.268905 2.235809 2.862897 1.104887 4.265915 2.535450 3.114893 2.700201 3.153894 0.000000 6.428443 2.355858 5.268989 2.099624 2.862856 2.235707 4.265997 1.104902 2.700234 3.153978 2.535374 3.114775 4.613204 0.000000 0.972096 8.368518 1.855285 7.107140 4.275537 5.184740 2.956950 6.504639 4.906355 4.345518 5.522694 4.932026 3.299615 7.108272 0.000000 8.368418 0.972154 7.107272 1.855256 5.184909 4.275362 6.504761 2.957030 5.523053 4.932443 4.906010 4.345242 7.108242 3.299768 8.811785 0.000000 9.6254125 0.5919512 0.5831184 -9.93150 -9.90924 -9.90913 -1.01691 -1.01685 -0.80650 -0.79820 -0.71502 -0.61242 -0.51394 -0.51308 -0.49185 -0.48312 -0.41499 -0.41255 -0.38798 -0.37339 -0.37043 -0.35700 -0.34050 -0.32166 -0.31305 -0.23167 -0.23103 -0.22163 -0.21153 -0.04463 -0.03768 0.04588 0.04628 0.08541 0.08724 0.11636 0.12572 0.12607 0.13795 0.14896 0.16674 0.19630 0.20926 0.24005 0.25395 0.29020 0.30355 0.31020 0.34274 0.34999 0.36888 0.37146 0.39125 0.41872 0.44003 0.47063 0.47769 0.48731 0.54307 0.55545 0.56506 0.57170 0.58274 0.60578 0.63811 0.65364 0.67052 0.68280 0.71460 0.85522 0.85738 0.87114 0.91508 0.94894 0.95885 0.97011 1.02735 1.06800 1.09053 1.16122 1.18142 1.32836 1.40229 1.41529 1.57321 1.61510 22.41246 22.54729 22.60460 22.65758 31.43054 31.45173 41.44034 41.44893 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 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 -18.80021 -18.80020 -14.04968 -14.04967 -9.93153 -9.93150 -9.90924 -9.90913 -1.01691 -1.01685 -0.80650 -0.79820 -0.71502 -0.61242 -0.51394 -0.51308 -0.49185 -0.48312 -0.41499 -0.41255 -0.38798 -0.37339 -0.37043 -0.35700 -0.34050 -0.32166 -0.31305 -0.23167 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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|16 H 1S|2S 1.13244 0.85930 0.96163 0.92389 0.96872 1.18067 1.26817 0.24130 0.38506 0.48484 1.13244 0.85930 0.96163 0.92390 0.96863 1.18047 1.26846 0.24122 0.38491 0.48504 1.16016 0.82989 0.93203 0.76754 0.78797 1.09741 0.91001 0.01324 0.27069 0.25103 1.16016 0.82989 0.93201 0.76748 0.78796 1.09774 0.90977 0.01315 0.27072 0.25109 1.17423 0.81423 0.73093 0.61255 0.85373 0.94959 0.89333 0.06524 0.21697 0.12121 1.17423 0.81423 0.73095 0.61246 0.85380 0.94966 0.89333 0.06520 0.21701 0.12118 1.17442 0.81413 0.77443 0.45247 0.89264 0.87053 0.81964 0.06587 0.13237 0.20049 1.17442 0.81413 0.77443 0.45241 0.89270 0.87070 0.81949 0.06584 0.13234 0.20054 0.51489 0.27074 0.51265 0.24182 0.51491 0.27069 0.51267 0.24176 0.50772 0.26634 0.50772 0.26636 0.49520 0.13566 0.49517 0.13568 -0.0002 0.3527 0.0005 0.3527 -43.1733 -43.5331 -49.1002 0.0014 -0.8630 0.0025 2.0956 1.7357 -3.8313 0.0014 -0.8630 0.0025 -0.0002 -2.2870 -0.0009 0.0007 -54.8307 -0.0262 -0.0067 0.6067 -0.0012 -1.7118 -1547.6839 -129.5789 -106.9776 0.0492 -54.0733 -0.0163 -0.0025 -3.0168 0.0047 -259.5935 -363.8676 -38.7070 0.0434 8.0021 0.0116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.193854 0.000000 1.473421 6.876577 0.000000 6.876501 1.473422 5.611963 0.000000 3.714466 4.664375 2.434925 3.549805 0.000000 4.664243 3.714467 3.549702 2.434928 1.559513 0.000000 2.280076 6.064879 1.309058 4.827867 1.508211 2.536883 0.000000 6.064786 2.280075 4.827801 1.309058 2.536890 1.508212 3.869671 0.000000 4.301845 4.776706 3.132726 3.926825 1.109721 2.188290 2.145274 2.735679 0.000000 3.976770 4.595811 2.523008 3.547831 1.103922 2.198543 2.146603 2.817938 1.784610 0.000000 4.776572 4.301744 3.926729 3.132648 2.188292 1.109724 2.735668 2.145277 2.551417 3.104100 0.000000 4.595569 3.976779 3.547647 2.523017 2.198540 1.103921 2.817922 2.146606 3.104095 2.531528 1.784605 0.000000 2.430879 6.551071 2.109072 5.320918 2.259669 2.892046 1.104172 4.279207 2.628387 3.137570 2.640948 3.241053 0.000000 6.551028 2.430876 5.320870 2.109072 2.892015 2.259670 4.279185 1.104173 2.640919 3.241009 2.628423 3.137571 4.610257 0.000000 0.991770 8.756503 1.943532 7.441857 4.369122 5.375326 3.062475 6.724484 4.995173 4.411752 5.613860 5.207217 3.387362 7.250075 0.000000 8.756536 0.991770 7.442002 1.943531 5.375524 4.369125 6.724630 3.062474 5.614055 5.207581 4.995020 4.411763 7.250138 3.387360 9.263004 0.000000 10.7756169 0.5479275 0.5446583 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 10632 LenC2= 1929 LenP2D= 6999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.54D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -416.399619147598 -416.418629165106 -0.019010017509 -416.497462163371 -0.078832998264 -416.506101805650 -0.008639642280 -416.524700776609 -0.018598970958 -416.526567882389 -0.001867105780 -416.526635049169 -0.000067166780 -416.526637471235 -0.000002422066 -416.526557923524 0.000079547711 -416.526557956112 -0.000000032588 -416.526557941287 0.000000014826 -416.526557960822 -0.000000019535 -416.526557961331 -0.000000000509 -416.526557961392 -0.000000000061 -416.526557961398 -0.000000000006 -416.526557961 15 4.152811781143e+02 -1.662856152208e+03 4.875597493500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.76956931e-05 1.38768741e-01 2.00981609e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.035017640 0.005078766 0.016715456 -0.035069167 0.005069759 -0.016705626 -0.024067824 -0.008149407 -0.014625724 0.024093599 -0.008199149 0.014648469 0.016766557 -0.002587951 -0.003169059 -0.016686946 -0.002595739 0.003164652 -0.022483165 0.017056419 -0.003160796 0.022381783 0.017055627 0.003111687 -0.003191987 0.006447081 -0.005230648 -0.000846129 -0.004394549 -0.002403285 0.003202259 0.006480517 0.005258820 0.000851082 -0.004434700 0.002413461 0.002100095 -0.001522632 0.000682644 -0.002097486 -0.001520162 -0.000672472 0.015459464 -0.011915562 -0.000361325 -0.015429776 -0.011868318 0.000333748 0.035069167 0.012889347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -416.537682573662 -416.537713564669 -0.000030991007 -416.537713566582 -0.000000001913 -416.537713752228 -0.000000185646 -416.537714345024 -0.000000592796 -416.537714361555 -0.000000016531 -416.537714362177 -0.000000000623 -416.537714362235 -0.000000000058 -416.537714362238 -0.000000000003 -416.537714362 9 4.146862436433e+02 -1.645733235648e+03 4.794034613028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -18.798448 -18.798448 -14.055758 -14.055755 -9.942517 -9.942494 -9.920884 -9.920813 -0.977672 -0.977597 -0.807068 -0.799470 -0.712310 -0.613727 -0.515377 -0.510094 -0.486932 -0.472991 -0.411773 -0.403962 -0.381404 -0.374088 -0.363066 -0.345840 -0.335281 -0.326866 -0.317642 -0.235081 -0.234537 -0.224998 -0.217184 -0.055399 -0.048491 0.016016 0.019400 0.066464 0.070482 0.107684 0.109418 0.117595 0.129670 0.149051 0.154811 0.186943 0.192154 0.229080 0.246833 0.283829 0.295044 0.304878 0.341304 0.351527 0.354732 0.370693 0.382751 0.405133 0.434312 0.458679 0.473837 0.494642 0.532151 0.540366 0.553792 0.560684 0.578506 0.596681 0.631884 0.658161 0.662954 0.692605 0.711396 0.845737 0.849401 0.859249 0.913058 0.930336 0.944892 0.960843 1.019820 1.072317 1.074758 1.136894 1.174239 1.324339 1.389766 1.394120 1.543280 1.579268 22.396687 22.524067 22.596298 22.637274 31.419651 31.443821 41.425224 41.431596 29.118654 29.118712 22.048626 22.049052 15.953232 15.955742 15.958221 15.956683 2.484508 2.486282 2.074521 2.214162 1.639496 1.689344 1.304380 1.761762 1.456464 1.727149 1.239250 1.627223 1.748570 1.841577 1.544755 1.604610 1.623323 1.558853 1.221343 2.066582 2.071120 2.087258 2.111668 1.913101 1.813086 2.686314 2.545718 1.625757 1.782372 1.157258 1.114327 1.420729 1.360993 1.169853 1.238612 1.302517 1.071500 1.395123 1.584730 1.280445 1.533530 1.511597 1.236849 1.420150 2.158767 1.838893 1.875062 2.466074 1.442866 1.891472 2.324052 1.893708 3.103234 2.139395 2.845968 2.201168 2.048302 2.387266 2.472593 2.527324 2.514637 2.359973 2.359522 2.956725 3.084567 3.205658 2.612388 2.898641 2.382532 2.967012 2.727981 3.058325 2.568479 2.611272 2.715197 2.795460 3.952754 3.747670 4.612503 4.501787 57.415191 57.410255 57.397958 57.372841 80.067708 80.065548 105.854450 105.853871 4.146862436433D+02 PT409.900S Fri Jun 9 14:19:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C H H H H H H H H -0.406008 -0.405991 -0.019969 -0.019969 -0.432039 -0.432055 -0.196986 -0.197003 0.214375 0.245529 0.214399 0.245568 0.225939 0.225923 0.369134 0.369152 0.00000 -9.94249 -9.92088 -9.92081 -0.97767 -0.97760 -0.80707 -0.79947 -0.71231 -0.61373 -0.51538 -0.51009 -0.48693 -0.47299 -0.41177 -0.40396 -0.38140 -0.37409 -0.36307 -0.34584 -0.33528 -0.32687 -0.31764 -0.23508 -0.23454 -0.22500 -0.21718 -0.05540 -0.04849 0.01602 0.01940 0.06646 0.07048 0.10768 0.10942 0.11760 0.12967 0.14905 0.15481 0.18694 0.19215 0.22908 0.24683 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0.62080 1.21278 1.14316 -0.62882 0.20624 -0.25021 0.02664 0.17336 0.13292 -0.18918 -0.08649 -0.18511 0.17171 0.14519 0.16314 -0.08923 -0.04440 -0.01038 0.00654 -0.00906 0.01400 -0.00312 0.00819 -0.03992 0.03897 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 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 15 H 1S 2S 16 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 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 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|15 H 1S|2S|16 H 1S|2S 1.13254 0.85925 0.96526 0.93784 0.94234 1.18273 1.24819 0.25699 0.41282 0.49208 1.13254 0.85925 0.96526 0.93784 0.94228 1.18255 1.24843 0.25694 0.41270 0.49225 1.16031 0.82977 0.93862 0.80023 0.77021 1.05937 0.90791 0.03379 0.27771 0.26151 1.16031 0.82977 0.93862 0.80023 0.77019 1.05965 0.90765 0.03377 0.27770 0.26154 1.17428 0.81426 0.72912 0.63123 0.84227 0.94568 0.88516 0.06423 0.21319 0.12339 1.17428 0.81426 0.72912 0.63123 0.84227 0.94571 0.88513 0.06423 0.21321 0.12338 1.17446 0.81416 0.77814 0.45446 0.88344 0.86056 0.82206 0.04149 0.13867 0.19942 1.17446 0.81416 0.77814 0.45446 0.88344 0.86074 0.82187 0.04148 0.13863 0.19946 0.50842 0.27953 0.50890 0.24603 0.50842 0.27953 0.50890 0.24603 0.50661 0.25891 0.50661 0.25891 0.48564 0.14684 0.48564 0.14684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C H H H H H H H H -0.430051 -0.430051 -0.039418 -0.039420 -0.422801 -0.422803 -0.166850 -0.166847 0.212047 0.245061 0.212052 0.245066 0.234484 0.234484 0.367523 0.367524 0.00000 -4.97416847e-05 1.56716351e-01 2.17767642e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.3983 0.0006 0.3983 -44.8097 -44.3837 -49.2964 0.0000 -1.5014 0.0025 1.3535 1.7795 -3.1331 0.0000 -1.5014 0.0025 -0.0104 -4.7649 -0.0016 0.0026 -56.2970 -0.0261 -0.0029 0.0890 -0.0028 -0.5078 -1626.7282 -116.3650 -109.9104 0.0234 -76.2580 -0.0308 -0.0014 -0.6772 0.0071 -299.6706 -396.3642 -35.8751 0.0458 7.7139 0.0052 0 -416.5377144 4.37E-9 2.168E-5 1.0063217,1.3230449,-2.3293666,0.0000326,-1.1162313,0.001825 C01 [X(C4H8N2O2)] -0.0000497 0.1567164 0.0002178 @ 0.000059441 -0.000019028 0.000002860 -0.000058146 -0.000020379 -0.000005081 -0.000043149 -0.000004290 -0.000007942 0.000041669 -0.000001259 0.000012777 0.000014037 0.000009456 -0.000055044 -0.000010925 0.000004523 0.000049593 -0.000026466 0.000012559 -0.000010558 0.000024941 0.000016405 0.000015523 -0.000001895 -0.000011393 0.000018254 0.000000195 0.000005893 0.000006416 -0.000000461 -0.000011963 -0.000018433 0.000000009 0.000005305 -0.000006350 0.000008749 -0.000015114 0.000000252 -0.000008596 -0.000015203 -0.000000143 -0.000010027 0.000022977 0.000004103 0.000010624 0.000021511 -0.000006226 108.05499999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000075744 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7660.inp" -scrdir="/scratch/" chk=000075744-Freq.chk nprocshared=8 mem=31GB #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 000075744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 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 (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| 0.000082 0.000026 0.004376 0.001835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.750646e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 335.1058118839 96 224 96 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.193854 0.000000 1.473422 6.876577 0.000000 6.876501 1.473422 5.611963 0.000000 3.714465 4.664374 2.434924 3.549805 0.000000 4.664242 3.714467 3.549702 2.434928 1.559513 0.000000 2.280076 6.064878 1.309058 4.827867 1.508211 2.536882 0.000000 6.064786 2.280075 4.827801 1.309058 2.536890 1.508212 3.869670 0.000000 4.301844 4.776706 3.132725 3.926826 1.109721 2.188291 2.145274 2.735679 0.000000 3.976769 4.595812 2.523007 3.547832 1.103922 2.198543 2.146602 2.817938 1.784609 0.000000 4.776572 4.301744 3.926728 3.132648 2.188292 1.109724 2.735668 2.145277 2.551417 3.104100 0.000000 4.595569 3.976779 3.547647 2.523018 2.198540 1.103921 2.817921 2.146606 3.104095 2.531528 1.784605 0.000000 2.430879 6.551070 2.109072 5.320918 2.259669 2.892045 1.104172 4.279206 2.628386 3.137569 2.640948 3.241053 0.000000 6.551028 2.430876 5.320870 2.109072 2.892015 2.259670 4.279185 1.104173 2.640919 3.241010 2.628422 3.137571 4.610256 0.000000 0.991770 8.756504 1.943533 7.441858 4.369123 5.375326 3.062475 6.724484 4.995173 4.411752 5.613860 5.207217 3.387363 7.250075 0.000000 8.756536 0.991770 7.442002 1.943531 5.375524 4.369125 6.724629 3.062474 5.614055 5.207582 4.995020 4.411763 7.250137 3.387360 9.263005 0.000000 C4H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.2,6.2/rA:16OON2N2CCC3C3HHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s5;s5;s6;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;; 10.7756178 0.5479275 0.5446584 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= 10632 LenC2= 1929 LenP2D= 6999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.54D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -416.418573255151 -416.424456046501 -0.005882791350 -416.509268597926 -0.084812551426 -416.523010447423 -0.013741849496 -416.535568408824 -0.012557961401 -416.537677440349 -0.002109031525 -416.537785785530 -0.000108345181 -416.537788083542 -0.000002298013 -416.537716357775 0.000071725767 -416.537716395259 -0.000000037484 -416.537716380249 0.000000015010 -416.537716398902 -0.000000018653 -416.537716399091 -0.000000000189 -416.537716399141 -0.000000000049 -416.537716399143 -0.000000000002 -416.537716399 15 4.146862426172e+02 -1.645733233988e+03 4.794034630876e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808896. IVT= 47734 IEndB= 47734 NGot= 4160749568 MDV= 4149860339 LenX= 4149860339 LenY= 4149850682 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11793163. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 1.91D+02 9.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 6.47D+01 2.16D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 1.65D-01 8.03D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 2.15D-04 2.03D-03. 28 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 1.41D-08 1.88D-05. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 9.95D-13 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.874 -0.004 55.134 4.362 0.005 43.838 188.274 -0.008 107.247 8.859 0.018 70.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT179.100S Fri Jun 9 14:20:38 2017 -18.79845 -18.79845 -14.05576 -14.05576 -9.94252 -9.94249 -9.92088 -9.92081 -0.97767 -0.97760 -0.80707 -0.79947 -0.71231 -0.61373 -0.51538 -0.51009 -0.48693 -0.47299 -0.41177 -0.40396 -0.38140 -0.37409 -0.36307 -0.34584 -0.33528 -0.32687 -0.31764 -0.23508 -0.23454 -0.22500 -0.21718 -0.05540 -0.04849 0.01602 0.01940 0.06646 0.07048 0.10768 0.10942 0.11760 0.12967 0.14905 0.15481 0.18694 0.19216 0.22908 0.24683 0.28383 0.29504 0.30488 0.34131 0.35153 0.35473 0.37069 0.38275 0.40513 0.43431 0.45868 0.47384 0.49464 0.53215 0.54036 0.55379 0.56068 0.57850 0.59668 0.63189 0.65816 0.66295 0.69260 0.71139 0.84574 0.84940 0.85925 0.91306 0.93034 0.94489 0.96084 1.01982 1.07232 1.07476 1.13689 1.17424 1.32434 1.38977 1.39412 1.54328 1.57927 22.39669 22.52407 22.59630 22.63727 31.41965 31.44382 41.42522 41.43160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C H H H H H H H H -0.430051 -0.430051 -0.039419 -0.039421 -0.422808 -0.422809 -0.166846 -0.166843 0.212049 0.245064 0.212054 0.245067 0.234484 0.234484 0.367524 0.367524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.062528 -0.062527 -0.039419 -0.039421 0.034305 0.034313 0.067637 0.067641 0.00000 -4.75295542e-05 1.56713673e-01 2.10099869e-04 1.14873662e+02 -3.76127919e-03 5.51338170e+01 4.36176048e+00 4.96705298e-03 4.38382042e+01 -36.0046 -6.4857 -6.1110 -0.0006 -0.0005 -0.0003 43.9275 69.8759 78.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9251 68.8655 78.4656 141.6515 190.5723 283.4573 317.3737 328.1952 391.4519 418.8003 423.2216 531.6134 577.2334 765.9501 842.0342 872.6973 913.1333 918.9650 980.6601 1019.6854 1069.5227 1117.6194 1180.3807 1211.1454 1219.7032 1253.5936 1268.8293 1318.7481 1367.2564 1369.5657 1451.9879 1463.3053 1608.2852 1611.3224 2972.5382 2975.7480 3047.4601 3049.5202 3063.0340 3080.7592 3567.8511 3568.1714 4.9967 3.9327 2.8567 3.5445 7.1522 2.9276 3.6351 5.5793 3.1084 1.0995 1.1944 4.3049 2.9605 1.3111 3.5854 6.9478 1.4569 1.6027 2.2368 3.9630 1.8250 2.5749 1.3768 1.1435 1.1720 1.2520 1.1266 1.3281 1.4757 1.5481 1.0877 1.1012 6.4234 6.4078 1.0636 1.0666 1.0895 1.0902 1.0926 1.0987 1.0675 1.0675 0.0057 0.0110 0.0104 0.0419 0.1530 0.1386 0.2157 0.3541 0.2806 0.1136 0.1260 0.7168 0.5812 0.4532 1.4978 3.1176 0.7157 0.7975 1.2674 2.4278 1.2300 1.8950 1.1302 0.9883 1.0273 1.1592 1.0686 1.3608 1.6254 1.7109 1.3510 1.3893 9.7891 9.8021 5.5369 5.5648 5.9617 5.9735 6.0396 6.1441 8.0062 8.0080 0.1616 0.0340 0.0231 0.4400 0.2302 3.4731 0.9092 1.2668 17.4933 98.9075 244.1274 56.9751 0.0000 2.6923 144.4430 20.5941 7.1185 58.2024 144.9657 6.8384 0.0173 23.2031 2.8728 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