Gaussian 09 GINC-KIMIK2029 CBGUSER 000082611 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14040.inp" -scrdir="/scratch/" chk=000082611.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 000082611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 6 8 4 5 9 10 6 11 12 8 13 14 7 15 16 17 1.2299 1.1604 1.527 1.5279 1.098 1.0982 1.5187 1.0957 1.0956 1.4687 1.0961 1.0961 1.5067 1.0936 1.0928 1.0928 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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 8 8 13 1 1 4 6 6 6 15 15 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 9 10 9 10 10 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 15 16 17 16 17 17 111.3776 109.7579 109.6256 109.9755 109.7384 106.2332 112.5607 109.9775 109.8461 107.7428 107.9987 108.606 111.0773 109.8282 109.8681 109.5571 109.3355 107.0874 122.8891 121.0096 116.1012 109.7268 109.5819 109.5779 108.8663 108.8383 110.2324 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 A28 A29 2 2 8 8 5 5 10 10 -1 -2 180.0854 estimate D2E/DX2|estimate D2E/DX2 180.0711 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 1 1 1 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 1 7 1 7 1 7 15 16 17 15 16 17 178.1466 58.0039 -61.4768 -59.8201 -179.9629 60.5564 56.5032 -63.6395 176.8798 -178.2548 60.3909 -57.1523 59.8379 -61.5164 -179.0596 -56.677 -178.0313 64.4256 -1.3187 178.6053 120.1055 -59.9705 -122.7533 57.1707 -0.4241 119.0589 -119.8704 179.6503 -60.8667 60.204 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 85 102 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= 2211 NPrTT= 11221 LenC2= 2101 LenP2D= 7719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.52D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00403 0.00517 0.00636 0.00670 0.03677 0.03922 0.04427 0.04806 0.04994 0.05840 0.06000 0.07023 0.07262 0.08019 0.08183 0.09528 0.12020 0.12963 0.15755 0.15996 0.16006 0.16284 0.16292 0.21103 0.22031 0.22607 0.23574 0.25226 0.29062 0.29986 0.30965 0.32394 0.33702 0.33899 0.33982 0.34123 0.34163 0.34169 0.34400 0.34493 0.34819 0.35894 0.85477 1.18917 RFO step: Lambda=-4.83058508D-07. 1 2 3 0.00227260 0.00000656 0.00000000 0.00000449 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.37801 2.25531 2.90903 2.93555 2.08628 2.08584 2.90226 2.09919 2.09861 2.78491 2.09351 2.09356 2.88128 2.08001 2.09131 2.09121 1.93714 1.91655 1.91623 1.91895 1.92031 1.85286 1.97810 1.93496 1.93663 1.88338 1.88627 1.83815 1.96979 1.92311 1.92321 1.89033 1.89057 1.86333 2.12218 2.12789 2.03312 1.92309 1.92853 1.92962 1.90752 1.90851 1.86559 3.13430 3.13613 3.13322 1.01222 -1.02396 -1.02457 3.13761 1.10143 1.00633 -1.11467 3.13234 3.13941 1.02385 -1.02785 1.01542 -1.10013 3.13136 -1.01927 -3.13483 1.09666 -0.01704 3.12356 2.13262 -1.00996 -2.17096 0.96965 -0.01269 2.09705 -2.12438 3.12989 -1.04356 1.01821 0.00021 -0.00040 0.00007 0.00003 -0.00001 0.00004 -0.00009 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00004 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00008 -0.00003 0.00004 0.00012 -0.00004 -0.00004 -0.00004 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00004 -0.00005 0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00008 -0.00003 -0.00003 0.00002 0.00001 -0.00006 0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00010 -0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00006 -0.00005 0.00007 -0.00018 0.00061 -0.00005 -0.00002 -0.00008 0.00002 0.00004 -0.00001 -0.00009 -0.00007 -0.00012 0.00007 0.00009 0.00008 0.00004 0.00006 0.00005 0.00010 0.00011 0.00010 0.00008 -0.00009 0.00003 -0.00014 0.00013 -0.00004 -0.00009 -0.00015 -0.00002 0.00008 0.00002 0.00014 0.00031 -0.00035 0.00009 0.00003 -0.00006 0.00010 -0.00047 0.00002 0.00007 -0.00014 -0.00004 -0.00008 -0.00029 -0.00013 0.00004 0.00002 0.00012 0.00010 0.00011 0.00029 -0.00025 -0.00038 0.00027 -0.00015 -0.00029 0.00040 -0.00012 -0.00012 -0.00003 0.00012 -0.00005 0.00003 -0.00002 -0.00007 -0.00036 -0.00019 0.00056 -0.00026 0.00021 0.00087 -0.00039 -0.00018 -0.00027 -0.00044 0.00282 0.00216 0.00157 0.00199 0.00267 0.00207 0.00249 0.00233 0.00173 0.00215 -0.00051 -0.00062 -0.00058 -0.00090 -0.00101 -0.00097 -0.00046 -0.00058 -0.00054 -0.00274 0.00524 -0.00247 0.00552 -0.00247 0.00552 0.00212 0.00161 0.00195 -0.00589 -0.00640 -0.00606 0.00028 -0.00040 0.00015 0.00010 -0.00007 0.00010 -0.00045 -0.00001 0.00005 -0.00015 -0.00007 -0.00010 -0.00023 -0.00014 0.00003 0.00001 0.00020 0.00006 0.00007 0.00031 -0.00024 -0.00044 0.00032 -0.00020 -0.00035 0.00038 -0.00014 -0.00002 -0.00003 0.00016 -0.00002 0.00000 -0.00002 -0.00010 -0.00038 -0.00017 0.00053 -0.00029 0.00025 0.00090 -0.00044 -0.00024 -0.00020 -0.00063 0.00343 0.00212 0.00155 0.00191 0.00269 0.00212 0.00248 0.00224 0.00167 0.00203 -0.00043 -0.00053 -0.00050 -0.00086 -0.00095 -0.00092 -0.00037 -0.00047 -0.00043 -0.00266 0.00515 -0.00243 0.00538 -0.00234 0.00548 0.00204 0.00146 0.00193 -0.00580 -0.00638 -0.00591 2.37829 2.25490 2.90918 2.93565 2.08622 2.08594 2.90181 2.09918 2.09866 2.78476 2.09344 2.09346 2.88105 2.07987 2.09133 2.09122 1.93734 1.91661 1.91630 1.91926 1.92008 1.85242 1.97842 1.93476 1.93628 1.88376 1.88613 1.83813 1.96976 1.92327 1.92319 1.89033 1.89054 1.86323 2.12180 2.12772 2.03365 1.92280 1.92878 1.93052 1.90707 1.90827 1.86539 3.13367 3.13955 3.13534 1.01377 -1.02204 -1.02189 3.13972 1.10391 1.00857 -1.11300 3.13437 3.13897 1.02332 -1.02834 1.01457 -1.10109 3.13044 -1.01964 -3.13529 1.09623 -0.01971 3.12871 2.13019 -1.00458 -2.17329 0.97512 -0.01066 2.09850 -2.12245 3.12409 -1.04994 1.01229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000061 0.008715 0.002272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117608e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 6 8 4 5 9 10 6 11 12 8 13 14 7 15 16 17 1.2584 1.1935 1.5394 1.5534 1.104 1.1038 1.5358 1.1108 1.1105 1.4737 1.1078 1.1079 1.5247 1.1007 1.1067 1.1066 -DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0|-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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 8 8 13 1 1 4 6 6 6 15 15 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 5 9 10 9 10 10 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 15 16 17 16 17 17 110.9899 109.81 109.7918 109.9476 110.0259 106.161 113.3366 110.865 110.9607 107.9097 108.0751 105.318 112.8607 110.1859 110.1916 108.3078 108.3215 106.761 121.5921 121.9188 116.489 110.1848 110.4966 110.5588 109.2926 109.3493 106.8904 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 8 5 10 -1 179.582 -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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 1 1 1 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 1 7 1 7 1 7 15 16 17 15 16 179.5205 57.996 -58.6684 -58.7038 179.7717 63.1073 57.6585 -63.866 179.4696 179.8747 58.6624 -58.8912 58.1795 -63.0328 179.4136 -58.4001 -179.6124 62.834 -0.9766 178.9668 122.1904 -57.8663 -124.3867 55.5567 -0.7272 120.1518 -121.7179 179.3297 -59.7913 -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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.980464 0.000000 2.798092 3.484529 0.000000 2.418135 4.919451 1.527048 0.000000 4.313300 2.629103 1.527941 2.523384 0.000000 1.229865 5.995714 2.533324 1.518672 3.884730 0.000000 2.385805 7.394008 3.910636 2.567094 5.090117 1.506712 0.000000 5.145732 1.160385 2.470998 3.823929 1.468719 5.003217 6.345545 0.000000 2.759795 3.558362 1.097969 2.161246 2.164800 2.780700 4.191424 2.726299 0.000000 2.697895 3.521101 1.098152 2.159695 2.161918 2.752956 4.184924 2.698243 1.756586 0.000000 3.096643 5.220909 2.162324 1.095675 2.752376 2.126273 2.798942 4.106693 3.069327 2.517603 0.000000 3.113318 5.258663 2.160634 1.095646 2.778110 2.129576 2.781871 4.141010 2.497320 3.066584 1.779602 0.000000 4.768130 3.168840 2.161564 2.769515 1.096147 4.191843 5.236154 2.106303 2.507612 3.068852 3.099996 2.573212 0.000000 4.726368 3.165286 2.162029 2.744405 1.096090 4.155982 5.204669 2.103471 3.071284 2.523893 2.517565 3.101968 1.763240 0.000000 2.509579 8.130872 4.672692 3.492758 5.981305 2.139743 1.093605 7.142060 4.822954 4.802569 3.779511 3.772567 6.186363 6.148283 0.000000 3.083550 7.650801 4.226336 2.830203 5.258003 2.137294 1.092783 6.572033 4.390159 4.740218 3.179991 2.601446 5.173952 5.445933 1.778491 0.000000 3.087852 7.640843 4.237706 2.825147 5.248457 2.137254 1.092798 6.562252 4.757104 4.419868 2.614043 3.141199 5.455407 5.131442 1.778191 1.792862 0.000000 6.9722951 0.7508273 0.6896066 -9.92289 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0.67871 0.41782 0.13831 1.07561 0.50973 -0.57462 0.50077 1.20444 -0.29545 -1.25355 -1.06976 0.78611 -0.72951 -0.37132 0.30112 0.20271 0.05991 0.08554 -0.08107 0.02850 0.02883 -0.12181 -0.02882 -0.01810 0.00206 0.00219 0.00003 0.00001 -0.00026 -0.00004 -0.00014 -0.00013 -0.00012 -0.00031 0.00487 0.00020 0.01322 0.07169 0.08703 0.04683 -0.04430 0.04658 0.06824 0.07594 -0.12308 -0.06539 0.15661 -0.06805 -0.08763 -0.01293 -0.11632 -0.03599 -0.00050 0.00635 0.01223 -0.03704 -0.08866 -0.00429 0.00338 -0.01988 -0.01085 0.00867 -0.02365 0.06226 -0.04890 -0.03890 0.02341 -0.12708 -0.02698 -0.00005 0.03057 0.03750 -0.01602 -0.03781 -0.05621 -0.02009 -0.02070 0.02176 0.00510 0.01423 0.02151 0.00164 0.00232 0.00105 -0.00474 -0.04728 -0.00934 -0.01756 -0.05524 0.10292 0.09907 0.01671 -0.00629 -0.00744 -0.02817 -0.13195 0.17386 0.00910 -0.15300 0.04393 -0.05537 -0.24514 -0.04698 0.22122 -0.14607 0.57346 -0.32267 -0.63688 0.65444 0.50147 -0.21846 0.58979 -0.38930 -0.20392 -0.11794 -0.02611 0.01988 -0.00279 -0.00049 0.00815 -0.00050 0.00305 -0.00144 -0.00167 -0.00001 -0.00003 0.00066 0.00017 0.00052 0.00003 0.00009 0.00353 -0.01120 -0.00093 -0.00086 0.00875 0.01560 0.01244 -0.02617 0.02993 0.03850 0.03730 -0.07702 -0.04330 0.09930 -0.04044 -0.06489 -0.00136 -0.10188 -0.04073 0.00074 0.01054 0.01434 -0.04039 -0.20462 -0.03450 0.02698 -0.60649 -0.43810 -0.44815 -0.17359 0.72799 -0.78450 -0.19895 0.12898 -1.59351 -0.25059 0.70930 0.13632 0.49589 -0.22635 -0.18413 -0.46395 -0.49919 -0.51726 0.10696 -0.15097 0.42670 0.11839 0.01249 0.20591 0.23572 0.26689 -0.94779 -0.08470 -0.19593 0.04225 0.57523 0.11388 -0.12869 0.36377 0.01441 0.29117 -0.27058 0.18418 -0.39563 0.67462 0.39539 0.15566 1.08485 0.51100 -0.61592 0.59008 -1.11334 0.76151 1.03914 -1.04724 -0.85791 0.67607 -0.40227 0.30469 0.19023 0.08308 0.08314 -0.08157 0.02756 0.02830 -0.12127 -0.02657 -0.01772 0.00265 0.00160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|17 H 1S|2S 1.13251 0.85918 0.97732 0.85425 1.36103 1.08451 0.93932 0.43767 0.19676 0.34304 1.16036 0.82966 0.94833 0.72746 1.01310 0.90198 0.82824 0.16918 0.20033 0.21126 1.17424 0.81427 0.72598 0.60858 0.83399 0.89346 0.95330 0.02764 0.08619 0.25663 1.17422 0.81416 0.72804 0.61832 0.87479 0.90489 0.92573 0.06544 0.15271 0.21416 1.17420 0.81423 0.72785 0.63217 0.84676 0.90597 0.95797 0.05557 0.12744 0.18419 1.17464 0.81390 0.79630 0.32224 0.93959 0.87050 0.64730 0.04732 0.02252 0.15639 1.17416 0.81425 0.72977 0.69829 0.89319 0.93914 0.92717 0.16266 0.22159 0.20583 1.17462 0.81372 0.78407 0.31538 0.90999 0.83519 0.78711 0.14965 0.18355 0.21654 0.51355 0.24168 0.51300 0.24011 0.51238 0.25603 0.51256 0.25551 0.50990 0.24462 0.50985 0.24634 0.50819 0.23066 0.50908 0.25589 0.50917 0.25632 -3.8048 -4.8383 -0.0144 6.1552 -64.4794 -51.1888 -45.4339 0.4598 -0.0653 -0.0164 -10.7787 2.5119 8.2669 0.4598 -0.0653 -0.0164 -90.0294 1.5122 0.0081 11.5322 -29.6424 -0.2437 3.0111 1.0069 -0.0303 -0.0408 -2117.3699 -231.0971 -68.8949 -74.2251 -1.0000 -5.8619 0.4609 0.2430 -0.1211 -363.9693 -301.9167 -42.3181 0.0168 0.0183 -2.6254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.110486 0.000000 2.825641 3.566122 0.000000 2.442777 5.000823 1.539392 0.000000 4.365792 2.667142 1.553427 2.548731 0.000000 1.258391 6.121172 2.569341 1.535808 3.936394 0.000000 2.436631 7.525694 3.962532 2.602371 5.151062 1.524710 0.000000 5.238615 1.193456 2.522638 3.870582 1.473710 5.090042 6.437304 0.000000 2.769240 3.630973 1.104014 2.177271 2.191385 2.811729 4.243911 2.774514 0.000000 2.743030 3.634986 1.103779 2.176863 2.192214 2.803264 4.248080 2.777295 1.765087 0.000000 3.147694 5.323652 2.195860 1.110842 2.791540 2.154518 2.825903 4.170836 3.105627 2.556727 0.000000 3.160906 5.325982 2.196845 1.110537 2.798273 2.156467 2.811214 4.174787 2.553378 3.105818 1.766084 0.000000 4.814775 3.194750 2.197298 2.788934 1.107837 4.231246 5.279363 2.103524 2.554691 3.109074 3.121110 2.579313 0.000000 4.800912 3.195632 2.197392 2.790864 1.107864 4.227651 5.285483 2.103721 3.108638 2.554534 2.573970 3.133392 1.778353 0.000000 2.570111 8.285703 4.735496 3.535857 6.055375 2.166662 1.100695 7.254294 4.885211 4.880195 3.818026 3.814722 6.242431 6.241015 0.000000 3.157768 7.775640 4.294025 2.876755 5.320549 2.175115 1.106673 6.658972 4.468911 4.818793 3.200064 2.636626 5.215387 5.523240 1.800323 0.000000 3.166641 7.783179 4.298831 2.866918 5.314183 2.175864 1.106620 6.661347 4.819619 4.495059 2.641173 3.156653 5.496414 5.215056 1.800912 1.777911 0.000000 6.8600193 0.7257950 0.6673377 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= 97 97 97 97 97 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 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= 2211 NPrTT= 11221 LenC2= 2097 LenP2D= 7674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.77D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.306461677840 -363.371326006189 -0.064864328348 -363.438299533015 -0.066973526826 -363.104075976876 0.334223556138 -363.477321892094 -0.373245915217 -363.505184085803 -0.027862193709 -363.505555655385 -0.000371569582 -363.505561582807 -0.000005927422 -363.505563296799 -0.000001713992 -363.505684361665 -0.000121064865 -363.505684401457 -0.000000039792 -363.505684394110 0.000000007347 -363.505684405213 -0.000000011103 -363.505684406673 -0.000000001460 -363.505684406712 -0.000000000039 -363.505684406730 -0.000000000018 -363.505684406728 0.000000000002 -363.505684407 17 3.621181268392e+02 -1.507536938655e+03 4.516709162168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12743948. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49693244e+00 -1.90353804e+00 -5.68097424e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006550962 0.042254066 0.000034872 0.061484580 0.039371913 0.000229351 -0.004670392 0.006133256 0.000889905 0.005148954 0.008285067 -0.000782696 0.004784756 0.002849771 -0.000387176 -0.006135798 -0.028009363 -0.000447094 -0.003431511 0.004006971 0.000304838 -0.056292662 -0.041482184 -0.000439204 -0.000056050 0.002959113 -0.002869398 -0.000382187 0.003167799 0.002451495 -0.001099179 -0.008374299 0.004737021 -0.001574101 -0.008658849 -0.004076718 0.002248292 -0.004598048 -0.005336570 0.001794783 -0.004260172 0.005774222 -0.003888201 0.003160504 0.000011379 -0.002257374 -0.008322608 -0.004187244 -0.002224872 -0.008482937 0.004093018 0.061484580 0.016346277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -363.510371949964 -363.511382207072 -0.001010257108 -363.511357069727 0.000025137345 -363.511397752757 -0.000040683030 -363.511405675985 -0.000007923228 -363.511522974381 -0.000117298396 -363.511522633639 0.000000340742 -363.511523041323 -0.000000407684 -363.511523041903 -0.000000000580 -363.511523042265 -0.000000000362 -363.511523042371 -0.000000000106 -363.511523042379 -0.000000000009 -363.511523042378 0.000000000002 -363.511523042 13 3.616324219352e+02 -1.497547720165e+03 4.469912758890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12743007. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -18.770138 -14.015027 -10.006698 -9.954324 -9.950864 -9.929205 -9.923375 -9.913518 -0.966082 -0.837872 -0.757292 -0.708712 -0.668040 -0.580613 -0.497632 -0.460882 -0.457528 -0.427982 -0.419448 -0.401354 -0.380814 -0.372142 -0.346527 -0.335772 -0.327545 -0.316673 -0.300871 -0.289784 -0.289580 -0.214354 -0.077255 -0.014911 -0.010052 0.056611 0.061643 0.095984 0.106051 0.116169 0.128699 0.130910 0.136486 0.151754 0.174080 0.177578 0.189913 0.204375 0.219204 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|17 H 1S|2S 1.13256 0.85914 0.97927 0.86861 1.35765 1.06622 0.93747 0.44396 0.20831 0.35082 1.16044 0.82962 0.95377 0.75014 1.00223 0.88147 0.82441 0.17713 0.21220 0.22426 1.17428 0.81428 0.72610 0.62132 0.82241 0.88639 0.95151 0.03475 0.08870 0.24663 1.17427 0.81419 0.72621 0.63684 0.86613 0.89644 0.91705 0.06513 0.15716 0.21169 1.17424 0.81425 0.72657 0.64419 0.83808 0.90032 0.95088 0.05392 0.13233 0.18275 1.17472 0.81392 0.79644 0.34840 0.92840 0.85855 0.63673 0.04783 0.01237 0.16393 1.17421 0.81428 0.72747 0.71376 0.88618 0.93000 0.91982 0.16431 0.22329 0.20816 1.17467 0.81376 0.78827 0.32985 0.90458 0.81877 0.77424 0.13894 0.18584 0.22322 0.51028 0.24686 0.51017 0.24530 0.50654 0.26368 0.50678 0.26383 0.50497 0.25231 0.50494 0.25237 0.50508 0.23369 0.50357 0.26085 0.50374 0.26141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.203997 -0.015685 -0.366359 -0.465106 -0.417540 0.218713 -0.761479 -0.152153 0.242857 0.244532 0.229785 0.229388 0.242713 0.242686 0.261222 0.235573 0.234849 0.00000 -1.55962748e+00 -1.92447238e+00 3.36473194e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9642 -4.8915 0.0855 6.2967 -65.0563 -51.1065 -45.9153 1.2196 0.2534 0.0777 -11.0303 2.9195 8.1107 1.2196 0.2534 0.0777 -100.5313 0.3258 1.1107 11.2826 -30.7075 1.5368 2.8378 0.9628 0.3892 0.0920 -2205.0122 -234.3788 -70.0684 -61.4777 7.8798 1.5380 1.3728 3.2107 0.6709 -372.9760 -315.3020 -42.8834 1.3349 1.0035 -1.2795 0 -363.511523 2.499E-9 1.082E-4 -8.200729,2.170595,6.030134,0.9067194,0.1883672,0.0577941 C01 [X(C6H9N1O1)] -1.5596275 -1.9244724 0.0336473 @ 0.000031948 0.000207059 0.000042482 -0.000345046 -0.000202725 0.000036672 0.000049862 -0.000077125 -0.000067612 -0.000176234 0.000092359 0.000118522 0.000052880 -0.000000795 0.000030111 -0.000009196 -0.000301536 -0.000215866 0.000127240 0.000022986 0.000122477 0.000307124 0.000179007 -0.000058792 -0.000014391 0.000044609 0.000041952 0.000027496 0.000038385 0.000025903 0.000030490 0.000003727 0.000001242 0.000019721 0.000012298 -0.000030646 0.000010130 -0.000002566 0.000014888 -0.000001000 0.000003557 -0.000025208 0.000013024 -0.000014979 0.000002550 -0.000052681 0.000019398 -0.000018772 -0.000071367 -0.000023658 -0.000019903 102.0703 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000082611 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6526.inp" -scrdir="/scratch/" chk=000082611-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 000082611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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| 0.000344 0.000108 0.053651 0.016421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.943993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 325.4124985633 98 228 98 30 30 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 0 102.0703 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.110486 0.000000 2.825640 3.566123 0.000000 2.442777 5.000823 1.539392 0.000000 4.365792 2.667143 1.553427 2.548731 0.000000 1.258391 6.121172 2.569340 1.535807 3.936394 0.000000 2.436631 7.525694 3.962532 2.602370 5.151062 1.524710 0.000000 5.238615 1.193456 2.522639 3.870582 1.473710 5.090042 6.437304 0.000000 2.769239 3.630973 1.104014 2.177272 2.191385 2.811729 4.243911 2.774514 0.000000 2.743029 3.634986 1.103779 2.176863 2.192214 2.803264 4.248080 2.777296 1.765087 0.000000 3.147694 5.323652 2.195860 1.110841 2.791540 2.154518 2.825904 4.170836 3.105627 2.556726 0.000000 3.160906 5.325982 2.196844 1.110537 2.798273 2.156466 2.811214 4.174788 2.553378 3.105818 1.766084 0.000000 4.814775 3.194749 2.197298 2.788935 1.107836 4.231246 5.279364 2.103523 2.554691 3.109074 3.121110 2.579313 0.000000 4.800912 3.195632 2.197393 2.790865 1.107864 4.227651 5.285484 2.103721 3.108638 2.554535 2.573970 3.133392 1.778353 0.000000 2.570111 8.285702 4.735495 3.535857 6.055374 2.166662 1.100694 7.254294 4.885210 4.880194 3.818026 3.814721 6.242431 6.241015 0.000000 3.157768 7.775640 4.294025 2.876755 5.320549 2.175115 1.106673 6.658972 4.468911 4.818793 3.200064 2.636626 5.215387 5.523240 1.800322 0.000000 3.166641 7.783179 4.298831 2.866917 5.314182 2.175865 1.106620 6.661347 4.819619 4.495059 2.641173 3.156653 5.496414 5.215057 1.800912 1.777911 0.000000 C6H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,3,5,4,8,6,2,1/CRV:5.2,6.3,7.1,8.1/rA:17O1N1CCCC3CC2HHHHHHHHH/rB:;;s3;s3;s1s4;s6;s2s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 6.8600195 0.7257950 0.6673377 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= 2211 NPrTT= 11221 LenC2= 2097 LenP2D= 7674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.77D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.318129529933 -363.377278842314 -0.059149312381 -363.437827298719 -0.060548456405 -363.110962184483 0.326865114236 -363.486646329489 -0.375684145006 -363.510737672856 -0.024091343367 -363.511391645349 -0.000653972493 -363.511399700947 -0.000008055598 -363.511401206364 -0.000001505417 -363.511524071711 -0.000122865347 -363.511524109647 -0.000000037936 -363.511524103004 0.000000006644 -363.511524111792 -0.000000008788 -363.511524113072 -0.000000001280 -363.511524113100 -0.000000000028 -363.511524113124 -0.000000000024 -363.511524113127 -0.000000000003 -363.511524113 17 3.616324188838e+02 -1.497547711827e+03 4.469912702670e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12743367. IVT= 48932 IEndB= 48932 NGot= 4160749568 MDV= 4148932111 LenX= 4148932111 LenY= 4148922066 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= 4851 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= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12736735. 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= 4851 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= 3.78D-15 1.85D-09 XBig12= 9.01D+01 5.40D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.78D-15 1.85D-09 XBig12= 1.02D+02 3.98D+00. 51 vectors produced by pass 2 Test12= 3.78D-15 1.85D-09 XBig12= 3.58D-01 1.23D-01. 51 vectors produced by pass 3 Test12= 3.78D-15 1.85D-09 XBig12= 1.57D-04 1.70D-03. 24 vectors produced by pass 4 Test12= 3.78D-15 1.85D-09 XBig12= 1.71D-08 4.09D-05. 4 vectors produced by pass 5 Test12= 3.78D-15 1.85D-09 XBig12= 2.65D-12 2.31D-07. 1 vectors produced by pass 6 Test12= 3.78D-15 1.85D-09 XBig12= 4.93D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.674 -8.237 67.355 -0.042 0.027 49.196 131.834 -24.362 133.647 -0.308 0.038 79.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.600S 2017-06-12T19:06:49.000+02:00 -18.77014 -14.01503 -10.00670 -9.95432 -9.95086 -9.92921 -9.92338 -9.91352 -0.96608 -0.83787 -0.75729 -0.70871 -0.66804 -0.58061 -0.49763 -0.46088 -0.45753 -0.42798 -0.41945 -0.40135 -0.38081 -0.37214 -0.34653 -0.33577 -0.32755 -0.31667 -0.30087 -0.28978 -0.28958 -0.21435 -0.07725 -0.01491 -0.01005 0.05661 0.06164 0.09598 0.10605 0.11617 0.12870 0.13091 0.13649 0.15175 0.17408 0.17758 0.18991 0.20438 0.21920 0.22023 0.24172 0.24543 0.24646 0.26824 0.28829 0.28890 0.32118 0.34279 0.35225 0.35518 0.40341 0.41173 0.42420 0.43688 0.44010 0.45382 0.49551 0.50489 0.57033 0.62538 0.63955 0.64909 0.73251 0.75708 0.80986 0.83060 0.87053 0.88148 0.90337 0.94725 0.96201 0.99426 1.04438 1.04508 1.09194 1.09679 1.15108 1.21483 1.26656 1.29771 1.42652 1.61024 22.38084 22.47151 22.55240 22.60193 22.62855 22.64346 31.48228 41.50707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.203997 -0.015684 -0.366361 -0.465108 -0.417541 0.218714 -0.761480 -0.152153 0.242859 0.244532 0.229787 0.229388 0.242713 0.242686 0.261223 0.235573 0.234850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.203997 -0.015684 0.121030 -0.005933 0.067858 0.218714 -0.029835 -0.152153 0.00000 1.56071963e+00 -1.92387481e+00 -4.54497080e-03 9.06741502e+01 -8.23710802e+00 6.73551958e+01 -4.22170118e-02 2.67879004e-02 4.91964716e+01 -60.6409 -0.0004 -0.0004 -0.0003 6.3690 9.2753 19.5020 52.8438 79.3442 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 -60.2857 52.6553 79.0313 92.1461 111.2848 207.6195 288.7139 372.8625 384.2759 459.8436 520.0589 588.4648 718.3590 802.7772 809.8317 930.1474 943.6577 946.9237 1039.5331 1074.5105 1082.5422 1154.3896 1170.8159 1255.6657 1261.7376 1288.0697 1322.0856 1357.7677 1368.9728 1431.9705 1443.2445 1449.8796 1454.5485 1475.5633 1639.8959 2199.1291 2960.0095 2981.7840 2985.2032 3005.4795 3027.8627 3036.4947 3064.3782 3092.2380 3123.7896 1.1771 2.8401 2.4599 6.4688 1.9891 4.9340 5.5582 3.4883 3.2904 2.0369 5.3574 4.3920 1.1568 1.3739 3.9838 2.0886 4.0195 1.3221 3.5628 2.7854 1.9291 1.2699 2.0605 1.4590 1.1945 1.0651 1.5538 1.6314 1.2476 1.0805 1.0838 1.0819 1.0498 1.0870 7.6558 12.4416 1.0597 1.0379 1.0586 1.0977 1.0607 1.1007 1.0964 1.1042 1.0997 0.0025 0.0046 0.0091 0.0324 0.0145 0.1253 0.2730 0.2857 0.2863 0.2538 0.8537 0.8961 0.3517 0.5217 1.5393 1.0646 2.1089 0.6985 2.2684 1.8948 1.3320 0.9971 1.6642 1.3554 1.1204 1.0411 1.6002 1.7720 1.3776 1.3053 1.3301 1.3400 1.3086 1.3944 12.1304 35.4510 5.4703 5.4369 5.5582 5.8418 5.7296 5.9797 6.0659 6.2207 6.3228 0.0177 1.1357 0.3610 2.0569 0.7778 9.3401 3.0002 0.4313 0.9280 0.5402 16.8686 0.5908 8.4464 0.1396 1.2623 7.4642 0.1270 2.9361 1.6205 0.6855 1.2571 0.3826 45.2871 57.7184 0.1347 0.0016 21.6596 26.5661 62.5106 4.1245 24.7109 19.3624 22.8314 17.7858 100.0358 11.1696 15.4037 6.5819 10.8523 10.2064 10.6627 3.7651 12.7677 26.5071 12.4420 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.00 -0.01 0.09 -0.10 0.01 -0.09 -0.11 0.02 -0.10 0.15 -0.02 0.10 0.16 0.00 0.07 0.09 0.00 -0.07 0.09 0.00 0.01 0.38 -0.14 -0.44 -0.37 0.15 0.43 -0.38 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.02 0.04 0.04 0.05 -0.04 -0.04 0.05 -0.04 -0.01 0.05 0.04 0.01 0.05 -0.04 0.13 0.27 0.04 -0.14 0.27 0.00 -0.01 -0.62 0.25 0.25 -0.06 -0.24 -0.25 -0.05 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.09 0.24 -0.43 -0.09 -0.22 -0.43 0.08 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