Gaussian 09 GINC-KIMIK2021 CBGUSER 000253217 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.06569999999999 0 1 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32713.inp" -scrdir="/scratch/" chk=000253217.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 7 8 5 8 13 7 8 14 6 7 10 9 11 12 15 16 17 1.2019 1.2053 1.4941 1.4191 1.0151 1.4204 1.441 1.0162 1.5331 1.5507 1.123 1.5232 1.1091 1.1137 1.0958 1.0976 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 8 7 7 8 3 3 3 6 6 7 5 5 5 9 9 11 1 1 4 2 2 3 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 13 13 8 14 14 6 7 10 7 10 10 9 11 12 11 12 12 4 5 5 3 4 4 15 16 17 16 17 17 111.1318 118.8207 120.3798 112.2435 124.819 122.8866 114.2103 103.1531 108.2574 110.902 110.7471 109.2339 112.0821 110.5769 108.6733 110.1936 109.6828 105.4013 124.7754 129.0462 106.1784 127.7077 125.6952 106.5303 112.4176 111.9183 110.8632 107.4005 107.0076 106.9344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 8 8 8 13 13 13 5 5 13 13 8 8 14 14 7 7 14 14 3 3 3 7 7 7 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 7 10 6 7 10 2 4 2 4 1 5 1 5 2 3 2 3 9 11 12 9 11 12 9 11 12 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 111.7096 -8.7405 -124.4193 -34.5445 -154.9947 89.3266 -174.2394 8.6234 -28.5837 154.2791 179.4601 -0.5663 1.9988 -178.0276 177.8969 -4.8918 -4.5849 172.6263 74.0676 -49.3138 -164.5477 -169.9056 66.713 -48.521 -48.4557 -171.8371 72.9289 -174.5869 5.441 62.7263 -117.2458 -59.6083 120.4196 -61.693 59.2837 178.5819 61.9037 -177.1196 -57.8214 177.5046 -61.5187 57.7795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 99 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2398 LenP2D= 8891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00326 0.00456 0.00511 0.01240 0.01282 0.02517 0.03545 0.04269 0.04601 0.04848 0.05345 0.05461 0.05608 0.06891 0.08363 0.12071 0.13980 0.15577 0.15784 0.15973 0.16040 0.16050 0.20257 0.22047 0.23206 0.24957 0.25933 0.27696 0.28962 0.30259 0.31507 0.32046 0.32245 0.32664 0.33868 0.34010 0.34296 0.37632 0.38337 0.40371 0.45042 0.45521 0.81702 1.02971 RFO step: Lambda=-4.03167856D-07. 1 2 0.00082424 0.00000068 0.00001706 0.00001705 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.36799 2.36691 2.78495 2.62485 1.92274 2.64155 2.71311 1.92763 2.92646 2.93003 2.09711 2.91425 2.09100 2.09021 2.09085 2.09052 2.08658 1.98657 2.17984 2.11653 1.97851 2.17848 2.12615 2.00542 1.77884 1.93580 1.95373 1.89845 1.88667 1.96689 1.90053 1.86895 1.92605 1.92804 1.86998 2.22367 2.21061 1.84882 2.25224 2.19892 1.83202 1.95095 1.94255 1.93106 1.88695 1.86996 1.87923 2.11999 0.00349 -2.00136 -1.04499 3.12169 1.11684 3.13868 -0.00241 0.01953 -3.12156 -3.12656 0.00202 0.00510 3.13368 -3.14100 0.00010 0.01018 -3.13190 1.19011 -0.95302 -2.96950 -3.07501 1.06504 -0.95144 -0.99139 -3.13452 1.13218 3.12556 -0.00315 0.97361 -2.15509 -1.11693 2.03755 -1.09946 1.01253 3.10121 1.02933 3.14132 -1.05319 3.09399 -1.07721 1.01147 0.00020 0.00019 -0.00015 0.00004 -0.00002 -0.00009 -0.00014 0.00002 0.00001 0.00006 -0.00001 0.00008 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00004 -0.00006 -0.00004 0.00010 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00002 -0.00013 0.00001 0.00012 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00018 0.00016 -0.00008 -0.00016 -0.00011 -0.00026 -0.00003 -0.00004 0.00008 -0.00005 0.00003 0.00002 -0.00004 0.00001 -0.00005 -0.00008 -0.00002 -0.00021 0.00006 -0.00003 -0.00019 0.00009 0.00009 0.00011 0.00005 -0.00009 -0.00003 -0.00007 0.00004 -0.00003 0.00014 -0.00018 0.00008 -0.00003 0.00002 0.00002 -0.00011 0.00009 -0.00009 -0.00015 0.00024 0.00012 0.00000 -0.00001 -0.00003 -0.00011 0.00003 -0.00092 -0.00097 -0.00100 0.00324 0.00319 0.00316 0.00149 0.00091 -0.00249 -0.00308 -0.00040 -0.00015 -0.00020 0.00006 -0.00101 -0.00044 -0.00120 -0.00064 -0.00072 -0.00089 -0.00090 -0.00061 -0.00078 -0.00079 -0.00062 -0.00080 -0.00081 0.00089 0.00063 0.00074 0.00049 0.00083 0.00057 -0.00018 -0.00014 -0.00011 0.00004 0.00008 0.00011 0.00009 0.00013 0.00016 0.00011 0.00012 -0.00026 0.00027 0.00009 0.00008 -0.00035 0.00008 0.00001 0.00017 -0.00008 0.00024 0.00003 -0.00005 0.00008 0.00006 0.00000 -0.00015 0.00011 0.00002 -0.00001 -0.00040 0.00041 -0.00015 0.00010 -0.00021 0.00036 0.00011 -0.00020 0.00013 -0.00046 0.00016 -0.00001 -0.00001 0.00018 -0.00025 0.00032 -0.00008 -0.00038 0.00023 0.00015 0.00005 -0.00012 -0.00006 -0.00014 0.00015 0.00014 0.00012 -0.00030 -0.00003 -0.00082 -0.00123 -0.00096 0.00092 0.00017 0.00182 0.00106 0.00027 -0.00024 -0.00025 -0.00076 -0.00067 0.00006 -0.00016 0.00057 0.00061 0.00086 0.00079 0.00088 0.00113 0.00107 0.00092 0.00117 0.00110 -0.00020 0.00031 -0.00026 0.00025 -0.00047 0.00004 0.00126 0.00102 0.00108 0.00076 0.00052 0.00057 0.00096 0.00073 0.00078 0.00029 0.00028 -0.00036 0.00010 -0.00002 -0.00017 -0.00037 0.00004 0.00009 0.00012 -0.00005 0.00025 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 -0.00032 0.00028 0.00010 -0.00019 -0.00031 0.00050 -0.00004 0.00013 -0.00029 0.00033 0.00003 -0.00016 0.00010 -0.00032 -0.00001 0.00007 -0.00004 0.00020 -0.00023 0.00021 0.00002 -0.00046 0.00009 0.00037 0.00016 -0.00012 -0.00008 -0.00018 0.00004 0.00017 -0.00080 -0.00127 -0.00103 0.00242 0.00195 0.00219 0.00242 0.00108 -0.00068 -0.00202 -0.00013 -0.00039 -0.00045 -0.00071 -0.00167 -0.00039 -0.00136 -0.00007 -0.00010 -0.00003 -0.00010 0.00027 0.00034 0.00027 0.00029 0.00036 0.00030 0.00069 0.00094 0.00048 0.00074 0.00035 0.00061 0.00108 0.00088 0.00097 0.00079 0.00060 0.00068 0.00106 0.00086 0.00095 2.36828 2.36719 2.78459 2.62495 1.92271 2.64139 2.71274 1.92767 2.92656 2.93014 2.09706 2.91450 2.09099 2.09017 2.09089 2.09050 2.08656 1.98625 2.18012 2.11664 1.97832 2.17817 2.12665 2.00538 1.77897 1.93550 1.95406 1.89848 1.88651 1.96699 1.90021 1.86894 1.92612 1.92800 1.87018 2.22344 2.21082 1.84884 2.25178 2.19901 1.83239 1.95112 1.94243 1.93098 1.88677 1.87001 1.87940 2.11919 0.00222 -2.00239 -1.04257 3.12364 1.11904 3.14110 -0.00133 0.01886 -3.12357 -3.12669 0.00163 0.00465 3.13297 3.14051 -0.00028 0.00882 -3.13197 1.19001 -0.95306 -2.96960 -3.07474 1.06538 -0.95116 -0.99110 -3.13416 1.13248 3.12624 -0.00220 0.97410 -2.15435 -1.11658 2.03815 -1.09838 1.01342 3.10218 1.03012 -3.14127 -1.05251 3.09505 -1.07635 1.01241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000050 0.003568 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.990343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 7 8 5 8 13 7 8 14 6 7 10 9 11 12 15 16 17 1.2531 1.2525 1.4737 1.389 1.0175 1.3978 1.4357 1.0201 1.5486 1.5505 1.1097 1.5422 1.1065 1.1061 1.1064 1.1063 1.1042 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 8 7 7 8 3 3 3 6 6 7 5 5 5 9 9 11 1 1 4 2 2 3 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 13 13 8 14 14 6 7 10 7 10 10 9 11 12 11 12 12 4 5 5 3 4 4 15 16 17 16 17 17 113.8221 124.8958 121.2684 113.3603 124.8179 121.8193 114.9019 101.9203 110.913 111.9405 108.7734 108.0982 112.6942 108.8922 107.083 110.3545 110.4687 107.1419 127.4069 126.6587 105.9298 129.0439 125.989 104.9671 111.7814 111.2998 110.6414 108.1142 107.1409 107.6718 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 8 8 8 13 13 13 5 5 13 13 8 8 14 14 7 7 14 14 3 3 3 7 7 7 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 7 10 6 7 10 2 4 2 4 1 5 1 5 2 3 2 3 9 11 12 9 11 12 9 11 12 1 4 1 4 1 4 15 16 17 15 16 17 15 16 121.4664 0.1999 -114.6695 -59.8738 178.8597 63.9904 179.8332 -0.1379 1.1191 -178.8519 -179.1386 0.1157 0.2924 179.5467 180.0337 0.0059 0.5834 -179.4444 68.1883 -54.6043 -170.1398 -176.1853 61.0222 -54.5134 -56.8024 -179.595 64.8694 179.0813 -0.1804 55.7839 -123.4778 -63.9955 116.7429 -62.9943 58.0137 177.686 58.9761 -180.0158 -60.3436 177.2725 -61.7195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.624558 0.000000 3.564167 2.357713 0.000000 2.325909 2.357134 2.292187 0.000000 2.489513 3.571875 1.494077 2.376950 0.000000 3.138069 4.533832 2.541917 3.452331 1.533103 0.000000 1.201937 3.528714 2.385676 1.420445 1.550723 2.539988 0.000000 3.523857 1.205274 1.419100 1.441038 2.403096 3.466483 2.375699 0.000000 4.518264 5.376743 3.191108 4.742671 2.535051 1.523236 3.897120 4.429717 0.000000 2.857419 4.291985 2.131810 3.133032 1.122976 2.198008 2.193891 3.169072 2.719707 0.000000 3.505798 4.273648 2.742192 3.422977 2.185374 1.109136 2.849377 3.360058 2.171825 3.118598 0.000000 2.818700 5.355203 3.464563 3.853667 2.164240 1.113659 2.674873 4.227962 2.168687 2.607290 1.768192 0.000000 4.465867 2.708646 1.015142 3.215998 2.173728 2.742410 3.311183 2.121663 2.959655 2.712836 2.828045 3.812031 0.000000 2.690762 2.699970 3.259653 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6PY 6PZ 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 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S 1.13244 0.85922 0.97553 0.82410 1.27745 1.09303 1.04309 0.41036 0.19825 0.35495 1.13244 0.85925 0.97428 0.81849 1.11600 1.22428 1.07753 0.26912 0.35241 0.36531 1.15922 0.83114 0.82728 0.73521 0.94332 0.96544 1.18410 0.12793 0.15097 0.45420 1.15920 0.83110 0.83189 0.71389 0.99522 0.97388 1.14168 0.17519 0.14120 0.46742 1.17436 0.81410 0.73514 0.59534 0.86650 0.79273 0.93715 0.03768 -0.00235 0.20049 1.17427 0.81427 0.72593 0.60881 0.86881 0.91674 0.88623 0.07760 0.17384 0.13559 1.17453 0.81403 0.79469 0.22184 0.84708 0.90609 0.74373 0.09782 0.08729 0.14526 1.17447 0.81446 0.79431 0.12307 0.87491 0.84823 0.78684 0.10275 0.15761 0.15062 1.17421 0.81436 0.72575 0.67854 0.90277 0.89696 0.92501 0.18192 0.16565 0.22393 0.50410 0.24237 0.51016 0.26857 0.50682 0.25081 0.49397 0.19060 0.48413 0.16669 0.51632 0.27922 0.51270 0.26139 0.51210 0.25106 2.9573 1.2174 -0.1161 3.2002 -55.2065 -60.6275 -52.5011 10.9578 -0.0823 0.8632 0.9052 -4.5158 3.6106 10.9578 -0.0823 0.8632 6.7976 21.1393 -2.0855 -4.5196 -26.8600 -0.3333 -3.1293 -5.1010 -1.7456 -3.3313 -988.7125 -582.9780 -102.8742 40.2123 -14.8764 2.7736 7.8750 -1.4766 -3.0482 -261.9069 -172.5802 -107.3997 9.3790 -2.3964 -7.3852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.722329 0.000000 3.572707 2.385361 0.000000 2.377462 2.396559 2.240695 0.000000 2.508846 3.616300 1.473731 2.355366 0.000000 3.119091 4.696594 2.547951 3.509194 1.548618 0.000000 1.253085 3.564540 2.349445 1.397849 1.550503 2.568388 0.000000 3.577067 1.252515 1.389012 1.435716 2.398920 3.559495 2.367867 0.000000 4.565506 5.447089 3.168319 4.767943 2.572792 1.542154 3.948469 4.453506 0.000000 2.860225 4.272875 2.137981 3.064129 1.109742 2.176213 2.169014 3.114151 2.782974 0.000000 3.383486 4.522013 2.765791 3.473709 2.175373 1.106511 2.808358 3.507082 2.188534 3.086382 0.000000 2.805014 5.528973 3.451082 3.940690 2.151284 1.106093 2.727167 4.326454 2.189675 2.500847 1.780246 0.000000 4.540914 2.708128 1.017468 3.213522 2.218734 2.970756 3.342928 2.105162 3.091868 2.650336 3.203764 3.985526 0.000000 2.746034 2.713533 3.212082 1.020056 3.348034 4.427227 2.150063 2.155481 5.748945 4.005228 4.286723 4.755880 4.143567 0.000000 5.163812 5.017310 2.919161 4.850313 2.875281 2.206519 4.324590 4.214598 1.106432 3.188322 2.549018 3.119254 2.523633 5.838994 0.000000 4.788063 5.917176 3.546992 5.172935 2.828882 2.200329 4.251001 4.892843 1.106253 2.583228 3.114598 2.560602 3.433290 6.171279 1.791396 0.000000 5.211081 6.357013 4.169448 5.624870 3.529062 2.190428 4.752106 5.385784 1.104172 3.786736 2.539337 2.525709 4.088234 6.562401 1.778625 1.784543 0.000000 2.2690709 1.3443508 0.8875094 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.85D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.484493797574 -454.311467778305 0.173026019270 -454.665838386772 -0.354370608467 -454.746020799964 -0.080182413192 -454.752527158478 -0.006506358514 -454.754682832952 -0.002155674474 -454.754849964465 -0.000167131513 -454.754865147554 -0.000015183089 -454.754867094852 -0.000001947298 -454.754859748296 0.000007346556 -454.754859747841 0.000000000455 -454.754859884198 -0.000000136358 -454.754859911416 -0.000000027217 -454.754859929225 -0.000000017809 -454.754859929583 -0.000000000358 -454.754859929592 -0.000000000009 -454.754859929600 -0.000000000009 -454.754859929596 0.000000000004 -454.754859930 18 4.530110008528e+02 -1.968277244688e+03 6.078921395726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082735. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16348079e+00 4.78961784e-01 -4.56716107e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028664781 -0.071380373 -0.001080108 -0.056160553 0.039324018 -0.015881693 0.000275190 -0.023547113 -0.011772028 0.019096529 0.014419325 0.007757684 -0.008388224 0.002124625 0.010999576 0.006446050 -0.008624428 -0.006271749 -0.037820839 0.066228750 0.001394174 0.051566599 -0.032929353 0.018866560 0.007656255 0.003350436 -0.001013199 -0.000430619 -0.002680061 -0.010227991 -0.002710592 -0.000023504 0.001888224 -0.002635930 0.002719489 0.002698776 -0.003748072 0.006792906 0.001880926 -0.002476407 -0.001246216 -0.001568175 -0.003044151 0.006687156 0.000402724 0.000955599 -0.002188389 0.004917631 0.002754383 0.000972733 -0.002991331 0.071380373 0.021169915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -454.766319887638 -454.766362451919 -0.000042564281 -454.766362671821 -0.000000219901 -454.766362636605 0.000000035215 -454.766362772160 -0.000000135555 -454.766362777018 -0.000000004857 -454.766362777130 -0.000000000112 -454.766362777160 -0.000000000030 -454.766362777160 0.000000000001 -454.766362777 9 4.527071419787e+02 -1.962159605443e+03 6.050305345559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082281. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767151 -18.755708 -14.058602 -14.045700 -10.050078 -10.032229 -9.975817 -9.921824 -9.907385 -0.995262 -0.969950 -0.907138 -0.839194 -0.735047 -0.666550 -0.606310 -0.588186 -0.557253 -0.487059 -0.469987 -0.451251 -0.429905 -0.406363 -0.384281 -0.381380 -0.372836 -0.357551 -0.338583 -0.332132 -0.319434 -0.257094 -0.247473 -0.236513 -0.224387 -0.065211 -0.000991 0.035834 0.065001 0.084473 0.085626 0.098542 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1.374589 1.193892 1.250313 1.774030 1.906435 1.672146 1.626386 1.230900 1.816505 1.377699 1.470787 1.549013 1.590395 1.679648 2.021084 2.170375 1.772811 2.538510 1.923011 2.096182 2.223402 2.187599 2.838911 3.221204 2.050840 2.127000 2.805144 2.136507 2.183803 2.504878 2.508755 2.490743 2.754699 2.714220 2.817837 2.992604 2.772121 2.938571 2.991878 2.835310 3.049815 2.997920 2.664976 2.554858 2.610100 2.641223 2.909668 2.562158 3.215135 2.974462 3.867237 5.110270 5.151616 57.399546 57.408799 57.405406 57.396158 57.375592 80.073461 80.077574 105.846795 105.843509 4.527071419787D+02 PT521.900S 2018-02-15T08:14:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.168412 -0.189107 -0.378822 -0.430674 -0.151174 -0.382084 0.167640 0.172729 -0.689090 0.253531 0.221271 0.242371 0.315435 0.349177 0.204453 0.225911 0.236846 0.00000 -10.03223 -9.97582 -9.92182 -9.90739 -0.99526 -0.96995 -0.90714 -0.83919 -0.73505 -0.66655 -0.60631 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76715 -18.75571 -14.05860 -14.04570 -10.05008 -10.03223 -9.97582 -9.92182 -9.90739 -0.99526 -0.96995 -0.90714 -0.83919 -0.73505 -0.66655 -0.60631 -0.58819 -0.55725 -0.48706 -0.46999 -0.45125 -0.42990 -0.40636 -0.38428 -0.38138 -0.37284 -0.35755 -0.33858 -0.33213 -0.31943 -0.25709 -0.24747 -0.23651 -0.22439 -0.06521 -0.00099 0.03583 0.06500 0.08447 0.08563 0.09854 0.10812 0.13133 0.13646 0.14701 0.16412 0.16838 0.19485 0.19965 0.20328 0.22250 0.23935 0.25216 0.26047 0.27010 0.28994 0.30658 0.32073 0.34246 0.34729 0.36433 0.37030 0.39172 0.41165 0.44196 0.46302 0.47785 0.48836 0.53370 0.56696 0.57855 0.63188 0.64065 0.70176 0.75728 0.76047 0.77457 0.78099 0.79803 0.83893 0.86585 0.87100 0.89318 0.95106 0.95656 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S 1.13254 0.85915 0.97841 0.84960 1.27071 1.06147 1.04054 0.42430 0.22502 0.37011 1.13253 0.85918 0.97709 0.84231 1.09631 1.20803 1.07547 0.28557 0.36902 0.38840 1.15910 0.83127 0.81885 0.71015 0.95692 0.98382 1.18863 0.12064 0.18045 0.44998 1.15918 0.83110 0.83259 0.70903 1.00059 0.97870 1.14014 0.15388 0.13579 0.45970 1.17436 0.81412 0.73717 0.57592 0.87135 0.78694 0.94288 0.02985 -0.00022 0.19616 1.17429 0.81427 0.72710 0.61364 0.85716 0.91139 0.89148 0.07404 0.14163 0.14455 1.17456 0.81409 0.79325 0.23819 0.84532 0.89323 0.73895 0.09571 0.08456 0.15468 1.17450 0.81448 0.79436 0.11533 0.87100 0.83791 0.78539 0.09666 0.16142 0.15837 1.17424 0.81438 0.72424 0.68913 0.90166 0.88632 0.91896 0.19712 0.16607 0.21901 0.50943 0.23386 0.51109 0.27090 0.50905 0.25360 0.48782 0.17936 0.48213 0.16515 0.51140 0.28164 0.50985 0.27384 0.50956 0.25387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.211842 -0.233918 -0.399807 -0.400692 -0.128530 -0.349549 0.167458 0.190573 -0.691126 0.256709 0.218006 0.237341 0.332820 0.352720 0.206959 0.216307 0.236570 0.00000 1.14009228e+00 5.89772806e-01 2.35768952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8978 1.4991 0.5993 3.3172 -56.3159 -61.5645 -51.6171 11.1705 0.5142 1.7622 0.1833 -5.0654 4.8821 11.1705 0.5142 1.7622 10.7907 23.3496 1.5099 -3.9263 -29.0145 -1.8393 -3.9597 -3.3388 2.9814 -3.4509 -1028.0185 -601.2165 -93.4204 51.0253 -2.2052 6.9847 2.5908 6.8801 -6.3331 -273.0742 -175.8001 -105.6255 4.7832 1.4307 -6.1558 0 -454.7663628 6.768E-9 1.034E-4 0.1362801,-3.765971,3.6296909,8.304992,0.3823045,1.3101884 C01 [X(C5H8N2O2)] 1.1400923 0.5897728 0.235769 @ 0.000008286 -0.000201669 -0.000035993 -0.000105133 0.000159537 -0.000085979 0.000154644 0.000116155 0.000069602 -0.000055049 0.000134376 -0.000030691 -0.000125116 0.000070312 -0.000145073 0.000019017 -0.000043713 -0.000023780 -0.000091244 0.000205070 0.000062045 0.000198708 -0.000456732 0.000168677 0.000072789 0.000052844 -0.000001863 -0.000032916 0.000016670 0.000000790 -0.000029319 0.000008609 0.000019457 -0.000004236 0.000014249 0.000017021 -0.000006396 -0.000023162 -0.000010050 0.000027076 -0.000071940 -0.000016397 0.000001009 0.000011671 0.000025799 -0.000017277 0.000003741 -0.000003464 -0.000014842 0.000003981 -0.000010101 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000253217 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-764.inp" -scrdir="/scratch/" chk=000253217-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 000253217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 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 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 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 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| 0.000491 0.000126 0.013848 0.005352 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.769709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.6555747643 106 248 106 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.722330 0.000000 3.572706 2.385361 0.000000 2.377463 2.396559 2.240694 0.000000 2.508845 3.616300 1.473731 2.355366 0.000000 3.119091 4.696594 2.547951 3.509194 1.548618 0.000000 1.253085 3.564541 2.349445 1.397849 1.550503 2.568387 0.000000 3.577067 1.252516 1.389011 1.435716 2.398920 3.559495 2.367867 0.000000 4.565505 5.447088 3.168319 4.767942 2.572792 1.542154 3.948469 4.453506 0.000000 2.860225 4.272875 2.137981 3.064128 1.109742 2.176213 2.169013 3.114151 2.782973 0.000000 3.383485 4.522013 2.765790 3.473709 2.175373 1.106511 2.808357 3.507081 2.188534 3.086382 0.000000 2.805014 5.528973 3.451082 3.940691 2.151284 1.106093 2.727167 4.326454 2.189675 2.500847 1.780245 0.000000 4.540914 2.708127 1.017468 3.213522 2.218734 2.970756 3.342928 2.105162 3.091867 2.650336 3.203764 3.985526 0.000000 2.746034 2.713533 3.212082 1.020057 3.348034 4.427228 2.150064 2.155482 5.748945 4.005228 4.286723 4.755881 4.143567 0.000000 5.163812 5.017309 2.919161 4.850313 2.875282 2.206520 4.324590 4.214598 1.106433 3.188322 2.549018 3.119254 2.523632 5.838995 0.000000 4.788063 5.917176 3.546992 5.172935 2.828883 2.200330 4.251001 4.892843 1.106254 2.583228 3.114598 2.560602 3.433290 6.171280 1.791397 0.000000 5.211081 6.357013 4.169448 5.624870 3.529062 2.190428 4.752105 5.385784 1.104172 3.786735 2.539337 2.525708 4.088234 6.562401 1.778626 1.784544 0.000000 C5H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,3,4,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCC3C3CHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s6;s5;s6;s6;s3;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 2.2690709 1.3443509 0.8875095 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.85D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.488435013452 -454.219392744387 0.269042269064 -454.644724086077 -0.425331341690 -454.757637172247 -0.112913086170 -454.763735831488 -0.006098659241 -454.765938187694 -0.002202356207 -454.766268624450 -0.000330436755 -454.766301370608 -0.000032746158 -454.766306666116 -0.000005295508 -454.766388670242 -0.000082004126 -454.766388561511 0.000000108731 -454.766388886370 -0.000000324858 -454.766388886613 -0.000000000243 -454.766388916556 -0.000000029943 -454.766388917433 -0.000000000877 -454.766388917451 -0.000000000017 -454.766388917447 0.000000000004 -454.766388917447 0.000000000000 -454.766388917 18 4.527070034205e+02 -1.962159458331e+03 6.050304912288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082457. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076858. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.21D+02 5.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 5.24D+01 2.16D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 1.88D-01 6.71D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.16D-04 1.70D-03. 31 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.53D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.77D-12 1.57D-07. 1 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 4.21D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.040 -6.657 78.036 -4.888 -0.355 46.650 149.645 -32.316 150.431 -15.206 1.227 74.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT366.100S 2018-02-15T08:16:20.000+01:00 -18.76715 -18.75571 -14.05860 -14.04571 -10.05008 -10.03223 -9.97582 -9.92183 -9.90740 -0.99526 -0.96995 -0.90714 -0.83919 -0.73505 -0.66655 -0.60631 -0.58819 -0.55725 -0.48706 -0.46999 -0.45125 -0.42991 -0.40637 -0.38428 -0.38138 -0.37284 -0.35755 -0.33859 -0.33213 -0.31943 -0.25709 -0.24747 -0.23651 -0.22438 -0.06521 -0.00100 0.03583 0.06500 0.08447 0.08563 0.09854 0.10812 0.13133 0.13646 0.14701 0.16412 0.16837 0.19485 0.19964 0.20328 0.22248 0.23935 0.25217 0.26047 0.27007 0.28993 0.30658 0.32071 0.34247 0.34728 0.36432 0.37027 0.39172 0.41165 0.44193 0.46302 0.47784 0.48836 0.53372 0.56696 0.57853 0.63187 0.64065 0.70174 0.75729 0.76047 0.77457 0.78100 0.79802 0.83894 0.86584 0.87099 0.89316 0.95106 0.95655 0.98799 1.03523 1.05537 1.09330 1.11664 1.12692 1.21974 1.29201 1.34565 1.44441 1.62861 1.67383 22.32999 22.40293 22.52553 22.58495 22.63069 31.41412 31.47526 41.52266 41.53215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.211847 -0.233900 -0.399780 -0.400677 -0.128433 -0.349620 0.167479 0.190499 -0.691182 0.256658 0.218024 0.237356 0.332822 0.352715 0.206976 0.216327 0.236586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.211847 -0.233900 -0.066958 -0.047962 0.128224 0.105759 0.167479 0.190499 -0.031293 0.00000 -1.17628426e+00 -5.18436615e-01 2.25988834e-01 8.80399853e+01 -6.65694686e+00 7.80358224e+01 -4.88753846e+00 -3.55056868e-01 4.66495928e+01 -13.6685 -7.1033 0.0004 0.0007 0.0008 9.4173 77.2157 108.2319 160.2975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.2100 108.2205 160.2970 163.7574 225.3363 294.9106 386.3349 414.2494 465.7376 553.5628 602.7545 620.2351 659.6107 691.4893 724.7333 777.7411 848.0510 942.6251 954.6176 1002.1739 1063.2499 1116.2633 1119.2163 1177.5493 1232.7243 1249.6670 1300.0363 1310.2634 1335.9619 1341.3086 1369.5670 1395.9540 1463.2153 1477.2847 1485.2863 1684.1489 1725.9557 2975.6693 2977.3774 3000.7538 3050.8603 3077.6963 3083.7654 3592.1844 3615.7844 3.3503 2.2768 9.5047 2.7489 1.2472 4.5228 6.6066 3.3342 1.1468 3.1457 9.6469 2.7220 1.5391 4.2609 6.5329 1.5387 2.1185 2.8597 3.1835 1.8173 2.3874 2.3705 1.6763 2.7383 1.9572 1.2838 1.8278 1.7530 1.3487 2.3709 1.7834 1.2224 1.0741 1.0540 1.0463 8.4343 9.5774 1.0807 1.0385 1.0611 1.1005 1.1019 1.0988 1.0803 1.0800 0.0118 0.0157 0.1439 0.0434 0.0373 0.2318 0.5810 0.3371 0.1466 0.5679 2.0650 0.6169 0.3945 1.2004 2.0217 0.5484 0.8977 1.4971 1.7093 1.0754 1.5902 1.7403 1.2372 2.2371 1.7524 1.1813 1.8201 1.7732 1.4182 2.5131 1.9709 1.4035 1.3549 1.3553 1.3600 14.0949 16.8096 5.6380 5.4241 5.6294 6.0351 6.1495 6.1562 8.2132 8.3188 0.1117 0.8208 2.6209 1.6535 1.7949 6.9493 14.8471 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