Gaussian 09 GINC-KIMIK2064 CBGUSER 000036832 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9464.inp" -scrdir="/scratch/" chk=000036832.chk nprocshared=4 mem=3GB #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 000036832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 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 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 R18 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 19 8 4 5 8 6 9 10 7 11 12 13 14 15 16 17 18 1.4331 0.9721 1.1604 1.5425 1.5452 1.4767 1.5277 1.0974 1.0976 1.5238 1.098 1.0976 1.0941 1.0939 1.0952 1.0944 1.0949 1.094 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 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 A31 3 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 108.7764 107.8034 106.9067 108.7297 111.7556 110.9535 110.524 114.2955 109.9382 109.2037 108.7983 107.2819 107.0497 115.5833 108.7862 109.6306 107.2868 108.3269 106.8681 111.6513 111.8466 109.6343 108.653 107.3139 107.5556 111.33 109.928 111.6585 107.7763 108.4489 107.5449 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 A32 A33 2 2 8 8 3 3 14 14 -1 -2 180.0787 estimate D2E/DX2|estimate D2E/DX2 179.912 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 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 5 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 71.7077 -167.9953 -48.6556 -56.556 -179.2291 63.6016 -173.7509 63.576 -53.5934 62.3981 -60.275 -177.4444 60.9284 -59.7921 -176.3269 178.6625 57.942 -58.5928 -57.2452 -177.9657 65.4995 62.947 -59.0509 -178.2641 -173.7624 64.2397 -54.9735 -58.2778 179.7243 60.5111 -57.6134 -176.9669 63.7594 63.9157 -55.4378 -174.7115 178.9538 59.6002 -59.6735 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-06 100 114 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 19 19 19 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= 12447 LenC2= 2435 LenP2D= 9002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.35D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00236 0.00366 0.00405 0.00451 0.03296 0.03431 0.04599 0.04821 0.05122 0.05377 0.05569 0.05632 0.05674 0.05941 0.06725 0.07588 0.08647 0.08672 0.11281 0.12329 0.12535 0.15372 0.15813 0.15986 0.16000 0.16027 0.16073 0.16275 0.18122 0.21430 0.22070 0.22525 0.27466 0.29374 0.30054 0.30220 0.33263 0.33926 0.33974 0.34022 0.34181 0.34233 0.34308 0.34357 0.34362 0.34481 0.35968 0.38597 0.52750 1.20325 RFO step: Lambda=-6.67152883D-07. 1 2 3 0.00264113 0.00000681 0.00000000 0.00000635 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A31 A32 A33 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 2.79763 1.87476 2.25540 2.94549 2.93152 2.82225 2.91474 2.09152 2.09114 2.91034 2.09102 2.09129 2.09172 2.08870 2.08628 2.08356 2.08749 2.08820 1.90504 1.93737 1.83572 1.90638 1.94189 1.90924 1.93222 1.99930 1.88916 1.86069 1.91577 1.92035 1.87388 1.99343 1.84902 1.88794 1.92085 1.93065 1.87685 1.95403 1.94859 1.92397 1.89451 1.86113 1.87795 1.92851 1.92524 1.94509 1.89243 1.88902 1.88194 3.12605 3.14061 1.05063 -3.13048 -1.05600 -1.03489 3.10468 1.09354 -3.07283 1.06673 -0.94440 1.07005 -1.07357 -3.08470 1.07679 -1.04031 -3.04845 -3.10730 1.05878 -0.94936 -0.98030 -3.09740 1.17764 1.11580 -1.01240 -3.09869 -3.03821 1.11678 -0.96951 -0.97976 -3.10796 1.08893 -0.99621 -3.08851 1.10478 1.08070 -1.01160 -3.10150 -3.13098 1.05991 -1.02999 -0.00035 0.00000 0.00023 -0.00015 0.00004 0.00018 0.00007 0.00001 0.00003 0.00007 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00005 -0.00008 0.00009 0.00003 0.00002 0.00000 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00096 -0.00017 0.00009 -0.00043 -0.00020 0.00019 0.00040 0.00011 0.00013 0.00021 0.00011 0.00020 0.00024 0.00008 0.00033 0.00012 0.00032 0.00017 -0.00037 0.00017 0.00038 -0.00004 -0.00001 0.00011 -0.00062 0.00040 0.00018 0.00056 -0.00072 -0.00035 -0.00005 0.00012 0.00143 -0.00015 -0.00031 -0.00081 -0.00020 0.00055 -0.00016 -0.00022 -0.00027 -0.00002 0.00010 0.00027 -0.00023 0.00001 0.00008 -0.00018 0.00004 0.00016 -0.00076 -0.00601 -0.00569 -0.00623 -0.00200 -0.00147 -0.00178 -0.00258 -0.00205 -0.00236 -0.00187 -0.00134 -0.00165 -0.00254 -0.00323 -0.00363 -0.00211 -0.00279 -0.00320 -0.00240 -0.00309 -0.00349 -0.00008 -0.00001 0.00010 -0.00011 -0.00005 0.00007 -0.00082 -0.00076 -0.00064 -0.00072 -0.00084 -0.00075 0.00097 0.00085 0.00094 0.00002 -0.00010 -0.00001 -0.00058 0.00011 0.00009 -0.00038 0.00014 0.00061 0.00010 -0.00006 -0.00003 0.00019 -0.00009 -0.00002 -0.00004 -0.00001 -0.00022 -0.00012 -0.00017 -0.00005 0.00078 -0.00019 0.00090 0.00042 -0.00007 -0.00037 -0.00065 -0.00022 0.00018 -0.00041 0.00014 0.00018 0.00015 -0.00004 -0.00013 0.00011 0.00004 0.00010 -0.00010 0.00003 0.00012 -0.00025 -0.00010 0.00001 0.00019 0.00000 -0.00007 -0.00001 0.00010 -0.00001 -0.00001 0.00028 0.00058 -0.00207 -0.00171 -0.00177 0.00116 0.00099 0.00094 0.00020 0.00003 -0.00002 0.00132 0.00115 0.00110 -0.00081 -0.00074 -0.00062 -0.00052 -0.00046 -0.00033 -0.00149 -0.00143 -0.00130 -0.00132 -0.00130 -0.00145 -0.00113 -0.00111 -0.00126 -0.00076 -0.00074 -0.00089 0.00041 0.00032 0.00039 0.00024 0.00016 0.00022 0.00021 0.00012 0.00019 -0.00153 -0.00007 0.00018 -0.00081 -0.00006 0.00080 0.00050 0.00005 0.00010 0.00040 0.00002 0.00018 0.00021 0.00007 0.00012 0.00000 0.00015 0.00011 0.00041 -0.00001 0.00128 0.00038 -0.00008 -0.00026 -0.00127 0.00018 0.00036 0.00015 -0.00059 -0.00017 0.00010 0.00008 0.00130 -0.00004 -0.00026 -0.00071 -0.00030 0.00059 -0.00004 -0.00047 -0.00037 -0.00002 0.00030 0.00028 -0.00030 0.00000 0.00018 -0.00019 0.00003 0.00044 -0.00018 -0.00808 -0.00740 -0.00799 -0.00084 -0.00048 -0.00084 -0.00238 -0.00202 -0.00238 -0.00055 -0.00018 -0.00055 -0.00335 -0.00397 -0.00425 -0.00262 -0.00325 -0.00352 -0.00389 -0.00451 -0.00479 -0.00139 -0.00131 -0.00135 -0.00124 -0.00116 -0.00120 -0.00158 -0.00150 -0.00153 -0.00031 -0.00052 -0.00037 0.00121 0.00100 0.00116 0.00023 0.00002 0.00018 2.79609 1.87470 2.25559 2.94469 2.93146 2.82305 2.91524 2.09157 2.09124 2.91074 2.09104 2.09147 2.09193 2.08877 2.08640 2.08356 2.08764 2.08832 1.90546 1.93735 1.83700 1.90676 1.94181 1.90897 1.93095 1.99948 1.88952 1.86084 1.91518 1.92018 1.87397 1.99351 1.85032 1.88789 1.92058 1.92994 1.87655 1.95461 1.94855 1.92350 1.89414 1.86111 1.87824 1.92879 1.92494 1.94510 1.89261 1.88883 1.88198 3.12649 3.14043 1.04255 -3.13789 -1.06400 -1.03573 3.10420 1.09270 -3.07522 1.06472 -0.94678 1.06950 -1.07375 -3.08524 1.07344 -1.04428 -3.05270 -3.10993 1.05554 -0.95289 -0.98419 -3.10191 1.17285 1.11441 -1.01371 -3.10004 -3.03945 1.11562 -0.97071 -0.98134 -3.10946 1.08740 -0.99652 -3.08903 1.10441 1.08191 -1.01060 -3.10034 -3.13074 1.05993 -1.02980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000058 0.008829 0.002641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258518e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 19 8 4 5 8 6 9 10 7 11 12 13 14 15 16 17 18 1.4804 0.9921 1.1935 1.5587 1.5513 1.4935 1.5424 1.1068 1.1066 1.5401 1.1065 1.1067 1.1069 1.1053 1.104 1.1026 1.1047 1.105 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 A31 3 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 109.1509 111.003 105.1788 109.2276 111.2618 109.3912 110.708 114.5517 108.2406 106.6095 109.7653 110.0281 107.3652 114.2154 105.941 108.1708 110.0563 110.618 107.5354 111.9574 111.6457 110.2353 108.5473 106.6347 107.5984 110.4954 110.3082 111.4457 108.4285 108.2329 107.8275 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A32 2 8 3 14 -1 179.1093 -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 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 60.1966 -179.3635 -60.5045 -59.2949 177.8848 62.6555 -176.0604 61.1193 -54.1101 61.3095 -61.5108 -176.7401 61.6954 -59.6052 -174.6636 -178.0354 60.6639 -54.3944 -56.1671 -177.4678 67.4739 63.9305 -58.0061 -177.542 -174.0764 63.9869 -55.549 -56.1363 -178.073 62.3911 -57.0787 -176.9586 63.2992 61.9193 -57.9606 -177.7027 -179.3918 60.7283 -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 = 0.0|-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 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.380967 0.000000 1.433096 2.637171 0.000000 2.405142 3.499958 1.542470 0.000000 2.393623 3.492527 1.545213 2.556116 0.000000 2.917907 3.812130 2.579136 1.527652 3.936899 0.000000 2.966821 3.753729 2.596766 3.946963 1.523801 5.169820 0.000000 2.365083 1.160439 1.476734 2.487789 2.483641 3.057181 3.024650 0.000000 3.359488 3.577486 2.176658 1.097367 2.829016 2.149030 4.260458 2.744477 0.000000 2.676189 4.511051 2.167429 1.097616 2.738615 2.129491 4.178938 3.427105 1.765018 0.000000 2.624533 4.503440 2.164699 2.766850 1.097959 4.165284 2.126455 3.421432 3.158805 2.494160 0.000000 3.348214 3.620758 2.175343 2.784990 1.097641 4.246494 2.139775 2.776485 2.612561 3.043836 1.763444 0.000000 2.651582 4.285883 2.879983 2.182691 4.261303 1.094104 5.351753 3.495592 3.071568 2.471360 4.358561 4.803004 0.000000 3.291550 3.209640 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-0.02493 0.01162 0.02818 -0.00193 0.01156 -0.11285 0.01392 0.05375 0.00555 -0.06135 -0.01420 -0.06333 0.01712 0.01507 -0.04168 0.01858 0.00410 0.02219 0.00280 -0.07052 0.01864 0.22603 0.10191 1.16641 -0.39527 0.52433 0.54714 0.19743 -0.01646 -0.10938 -0.07736 0.22259 -0.02966 -0.49488 -0.13180 -0.28720 -0.31444 0.21552 -0.25783 0.22636 -0.31709 0.32429 -0.06886 -0.27053 -0.18143 0.69955 0.11145 -0.03939 -0.13128 0.21222 0.06218 0.09578 0.10977 0.79555 -0.00410 -0.36928 -0.16234 0.72798 -0.11556 -0.14419 0.09099 0.79965 0.09648 0.45844 -0.23862 0.59713 -1.06801 -1.21459 0.59160 -0.71781 -0.14179 0.36876 -0.50315 -0.26540 0.18666 -0.39885 0.19817 -0.07062 0.34402 0.08660 0.37997 0.33846 0.16792 0.22458 -0.03618 0.01211 -0.03702 -0.01477 0.00841 -0.04201 -0.00284 -0.02048 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 18 H 1S 2S 19 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 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|18 H 1S|2S|19 H 1S|2S 1.13230 0.85945 0.94251 0.92725 1.22340 1.23650 1.00153 0.41673 0.45981 0.24358 1.16037 0.82964 0.94896 0.73111 0.83119 1.09249 0.81522 0.20832 0.15126 0.20759 1.17444 0.81394 0.75197 0.46444 0.94918 0.82513 0.76463 -0.01829 0.00681 -0.08300 1.17427 0.81419 0.72725 0.61754 0.84671 0.92306 0.90756 0.04427 0.18533 0.17370 1.17426 0.81419 0.72753 0.62300 0.84847 0.91775 0.91095 0.04083 0.18329 0.16476 1.17419 0.81434 0.72218 0.69216 0.88612 0.93111 0.91549 0.16815 0.22470 0.21157 1.17418 0.81434 0.72338 0.68945 0.87359 0.92880 0.93045 0.14453 0.21855 0.21629 1.17461 0.81364 0.78496 0.35581 0.78602 0.96411 0.79174 0.24324 0.12516 0.25067 0.51525 0.27080 0.51415 0.25521 0.51399 0.26046 0.51502 0.27311 0.51534 0.27024 0.51417 0.23897 0.51302 0.24974 0.51144 0.23937 0.51437 0.26863 0.51465 0.25144 0.49496 0.15475 1.2818 2.6409 0.7519 3.0303 -45.6005 -59.2583 -47.7523 -0.1627 -2.2882 2.7640 5.2699 -8.3879 3.1181 -0.1627 -2.2882 2.7640 0.0093 17.3628 -6.3396 -0.1210 -0.1116 0.3423 4.5997 -6.2076 1.8957 -0.4040 -801.7877 -477.3985 -170.0862 1.3150 4.6325 -1.9402 0.3798 -7.3991 -3.9016 -198.2368 -161.6697 -104.6560 0.5473 0.2679 1.6006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.468366 0.000000 1.480441 2.686898 0.000000 2.505063 3.519113 1.558689 0.000000 2.408496 3.552886 1.551291 2.567037 0.000000 3.058142 3.799960 2.608919 1.542412 3.966688 0.000000 2.952828 3.777722 2.595814 3.964048 1.540086 5.202050 0.000000 2.424545 1.193507 1.493471 2.491131 2.505081 3.052965 3.014865 0.000000 3.442607 3.573398 2.175878 1.106785 2.795785 2.181420 4.223271 2.727917 0.000000 2.734085 4.530822 2.154091 1.106584 2.712699 2.184643 4.175997 3.422412 1.783418 0.000000 2.581749 4.550621 2.138640 2.754289 1.106522 4.170463 2.182912 3.425418 3.127386 2.436547 0.000000 3.369793 3.681128 2.168398 2.738027 1.106663 4.213955 2.190182 2.794622 2.507832 2.962616 1.785216 0.000000 2.805443 4.300552 2.926653 2.209300 4.320734 1.106890 5.425347 3.515599 3.114086 2.529603 4.381667 4.804775 0.000000 3.420346 3.161035 2.875849 2.204181 4.327522 1.105294 5.392351 2.738724 2.569932 3.113850 4.773441 4.509645 1.795885 0.000000 4.070364 4.711859 3.554211 2.185368 4.750629 1.104014 6.104077 4.029828 2.494095 2.541789 4.839218 4.841447 1.773050 1.782806 0.000000 2.604365 4.110434 2.836551 4.289383 2.185547 5.348487 1.102572 3.336155 4.790126 4.431103 2.540125 3.105137 5.347450 5.569022 6.320526 0.000000 3.918135 4.759321 3.543246 4.750057 2.184727 6.104899 1.104651 4.038824 4.894119 4.805306 2.512914 2.539200 6.358083 6.367469 6.930787 1.790520 0.000000 3.427619 3.172231 2.900044 4.315699 2.199411 5.427885 1.105030 2.736913 4.442206 4.769314 3.110256 2.545664 5.745814 5.394775 6.364717 1.788621 1.785712 0.000000 0.992082 3.490182 2.034595 2.689098 3.289251 2.695146 3.856230 2.616309 3.693123 3.050111 3.497194 4.147634 2.212094 2.945754 3.732808 3.476955 4.866408 4.177222 0.000000 2.5824978 1.5880567 1.2597655 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 12447 LenC2= 2432 LenP2D= 8971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.77D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.478987776690 -364.517080457324 -0.038092680634 -364.646718508326 -0.129638051002 -364.604597268850 0.042121239475 -364.691870678766 -0.087273409916 -364.696352690975 -0.004482012209 -364.696406063520 -0.000053372545 -364.696410407923 -0.000004344403 -364.696431783091 -0.000021375167 -364.696431797605 -0.000000014514 -364.696431815188 -0.000000017583 -364.696431847326 -0.000000032138 -364.696431852819 -0.000000005493 -364.696431852880 -0.000000000061 -364.696431852889 -0.000000000009 -364.696431852890 -0.000000000001 -364.696431853 16 3.632784980190e+02 -1.608450839067e+03 5.010820219222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14799227. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04298731e-01 1.03899722e+00 2.95830500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016739412 0.014340609 -0.020660993 -0.002153156 -0.073097615 0.000700328 -0.001033274 0.006645382 0.015320915 0.005608453 -0.001646789 0.009600676 -0.003151110 0.002392435 0.003042589 0.001237799 -0.002227421 0.000680284 -0.002168993 -0.002953584 -0.004263587 0.001807981 0.062200956 0.004459077 -0.001668850 -0.001819829 0.006345673 -0.006472756 0.005283401 -0.000396113 0.006758439 0.005220752 -0.000964313 0.004228542 -0.001589237 0.005843898 0.001634301 0.003104800 -0.006815111 0.001392847 -0.007894498 -0.000470279 0.005063281 0.001673220 0.001879842 0.000588307 0.000671737 -0.005606617 -0.004939581 0.002911033 0.003176224 -0.001473320 -0.007344026 -0.000172881 0.011480502 -0.005871324 -0.011699610 0.073097615 0.014177729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.703628825117 -364.703648786442 -0.000019961325 -364.703648456853 0.000000329589 -364.703648993109 -0.000000536257 -364.703649043172 -0.000000050063 -364.703649057904 -0.000000014732 -364.703649059557 -0.000000001653 -364.703649059572 -0.000000000015 -364.703649059571 0.000000000001 -364.703649060 9 3.627899252172e+02 -1.598952917405e+03 4.966729134705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14798616. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 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 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 -18.782737 -14.022087 -10.006166 -9.950306 -9.920587 -9.913394 -9.904289 -9.884219 -0.953620 -0.841965 -0.749942 -0.699946 -0.639545 -0.571573 -0.557040 -0.507738 -0.438196 -0.411849 -0.406423 -0.387939 -0.368058 -0.338249 -0.337212 -0.325343 -0.320723 -0.316295 -0.308396 -0.300183 -0.296082 -0.285072 -0.245781 -0.036040 -0.018415 0.034146 0.075741 0.094201 0.102124 0.104694 0.123864 0.131689 0.132974 0.145085 0.161315 0.169110 0.172568 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1.508523 1.287958 1.446255 1.504216 1.644841 2.068141 2.035717 1.470167 1.511473 2.775357 1.833427 1.950109 1.777955 1.931894 1.844267 1.983580 2.141349 1.930644 2.269522 2.419858 1.971539 3.182174 3.424083 3.089750 3.164816 2.948335 3.347199 3.119650 2.843671 2.677873 2.626514 2.580351 2.648936 2.702319 2.507323 3.159741 2.664807 2.657530 2.720703 3.481680 3.130316 5.089042 57.421539 57.409769 57.413108 57.392900 57.376228 57.377499 80.060282 105.846573 3.627899252172D+02 PT517.299S Thu May 4 20:11:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.443064 0.023864 0.350740 -0.413871 -0.405026 -0.740006 -0.713567 -0.289971 0.213952 0.230641 0.225543 0.211864 0.214419 0.246857 0.237241 0.249191 0.216999 0.233913 0.350281 0.00000 -9.91339 -9.90429 -9.88422 -0.95362 -0.84197 -0.74994 -0.69995 -0.63954 -0.57157 -0.55704 -0.50774 -0.43820 -0.41185 -0.40642 -0.38794 -0.36806 -0.33825 -0.33721 -0.32534 -0.32072 -0.31630 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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 18 H 1S 2S 19 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 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|18 H 1S|2S|19 H 1S|2S 1.13239 0.85938 0.94727 0.93750 1.17041 1.26726 0.98781 0.39161 0.49385 0.26336 1.16045 0.82960 0.95417 0.75248 0.82728 1.06819 0.80974 0.22393 0.15976 0.22085 1.17453 0.81392 0.74948 0.49120 0.94149 0.81367 0.74608 -0.01177 0.02848 -0.05952 1.17430 0.81422 0.72547 0.63380 0.84036 0.91755 0.89992 0.04241 0.17886 0.16856 1.17430 0.81419 0.72725 0.63507 0.84365 0.91003 0.90479 0.03895 0.17295 0.15770 1.17422 0.81436 0.72106 0.70329 0.87955 0.92573 0.90705 0.16721 0.22163 0.20739 1.17422 0.81437 0.72229 0.70152 0.86690 0.92059 0.92678 0.14746 0.21384 0.21863 1.17469 0.81368 0.78900 0.37298 0.77024 0.95050 0.77728 0.24423 0.10570 0.24971 0.51068 0.27701 0.51066 0.26322 0.51055 0.26708 0.51157 0.28399 0.51089 0.28545 0.50885 0.24197 0.50928 0.25497 0.50778 0.24242 0.51044 0.27573 0.50985 0.25749 0.48594 0.16885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.450836 -0.006449 0.312430 -0.395456 -0.378890 -0.721491 -0.706609 -0.248020 0.212305 0.226125 0.222369 0.204433 0.203665 0.249181 0.235750 0.249803 0.213827 0.232655 0.345207 0.00000 6.03140448e-01 1.14754491e+00 3.06995653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5330 2.9168 0.7803 3.3862 -45.5608 -59.5181 -47.8882 0.3232 -2.5937 2.3488 5.4282 -8.5291 3.1009 0.3232 -2.5937 2.3488 2.0702 17.5288 -5.9170 0.2795 -0.4987 -0.0758 6.0926 -4.9384 1.5675 -1.1677 -805.4119 -487.6295 -176.2003 3.9162 2.9715 1.8508 3.0602 -10.7039 -3.5919 -202.5547 -164.1861 -107.5452 0.3048 -1.0142 4.0923 0 -364.7036491 4.181E-9 1.05E-4 4.0357459,-6.3411642,2.3054183,0.2402957,-1.9283354,1.74626 C01 [X(C6H11N1O1)] 0.6031404 1.1475449 0.3069957 @ 0.000091292 -0.000168407 0.000341361 -0.000020155 -0.000227440 0.000003906 0.000047536 0.000404751 -0.000421911 -0.000170514 -0.000049996 -0.000017082 0.000111499 -0.000011285 0.000023145 0.000056932 -0.000028392 -0.000013506 -0.000060393 0.000007997 -0.000043609 -0.000001644 0.000045779 0.000092405 0.000013117 -0.000017609 0.000003792 -0.000005227 0.000027158 -0.000009607 -0.000042422 0.000021543 0.000037423 -0.000019897 -0.000003865 0.000024068 0.000003521 -0.000021329 -0.000036606 -0.000006364 -0.000027597 -0.000010181 -0.000005500 0.000023131 0.000026592 0.000005144 -0.000013393 -0.000000802 -0.000010453 0.000020005 0.000018414 -0.000004865 -0.000020580 -0.000002253 0.000018394 0.000039528 -0.000015551 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000036832 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6825.inp" -scrdir="/scratch/" chk=000036832-Freq.chk nprocshared=4 mem=3GB #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 000036832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 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 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| 0.000422 0.000105 0.010017 0.003370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.7864502688 102 236 102 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.468366 0.000000 1.480440 2.686898 0.000000 2.505062 3.519114 1.558689 0.000000 2.408495 3.552885 1.551291 2.567037 0.000000 3.058142 3.799961 2.608918 1.542412 3.966688 0.000000 2.952828 3.777722 2.595814 3.964048 1.540086 5.202051 0.000000 2.424545 1.193508 1.493470 2.491131 2.505081 3.052965 3.014864 0.000000 3.442607 3.573398 2.175878 1.106785 2.795785 2.181420 4.223271 2.727917 0.000000 2.734085 4.530822 2.154091 1.106584 2.712699 2.184643 4.175998 3.422412 1.783419 0.000000 2.581748 4.550621 2.138640 2.754289 1.106522 4.170463 2.182912 3.425418 3.127387 2.436547 0.000000 3.369793 3.681128 2.168398 2.738027 1.106664 4.213954 2.190182 2.794621 2.507832 2.962616 1.785216 0.000000 2.805443 4.300552 2.926652 2.209300 4.320733 1.106890 5.425347 3.515599 3.114086 2.529602 4.381666 4.804775 0.000000 3.420346 3.161035 2.875848 2.204181 4.327521 1.105295 5.392351 2.738724 2.569932 3.113850 4.773441 4.509645 1.795886 0.000000 4.070363 4.711859 3.554210 2.185367 4.750628 1.104013 6.104077 4.029827 2.494094 2.541789 4.839218 4.841446 1.773050 1.782807 0.000000 2.604365 4.110433 2.836551 4.289383 2.185547 5.348487 1.102572 3.336154 4.790126 4.431103 2.540124 3.105137 5.347449 5.569022 6.320525 0.000000 3.918135 4.759320 3.543247 4.750057 2.184727 6.104899 1.104652 4.038824 4.894119 4.805306 2.512913 2.539200 6.358083 6.367469 6.930786 1.790521 0.000000 3.427618 3.172231 2.900044 4.315699 2.199410 5.427885 1.105029 2.736913 4.442207 4.769314 3.110255 2.545664 5.745814 5.394775 6.364717 1.788620 1.785712 0.000000 0.992082 3.490183 2.034595 2.689098 3.289250 2.695146 3.856230 2.616309 3.693124 3.050111 3.497193 4.147634 2.212094 2.945755 3.732808 3.476954 4.866408 4.177222 0.000000 C6H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:19ON1CCCCCC2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.5824982 1.5880568 1.2597655 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= 12447 LenC2= 2432 LenP2D= 8971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.77D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.497357376257 -364.520811364643 -0.023453988386 -364.640053027515 -0.119241662872 -364.107699901464 0.532353126051 -364.640225090911 -0.532525189447 -364.703465774643 -0.063240683732 -364.703623828753 -0.000158054110 -364.703689393433 -0.000065564680 -364.703700671618 -0.000011278185 -364.703646870437 0.000053801181 -364.703646904295 -0.000000033858 -364.703646888089 0.000000016207 -364.703646940509 -0.000000052420 -364.703646945514 -0.000000005005 -364.703646945611 -0.000000000097 -364.703646945624 -0.000000000013 -364.703646945624 0.000000000000 -364.703646946 17 3.627899408942e+02 -1.598953002178e+03 4.966729640690e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14798788. IVT= 51196 IEndB= 51196 NGot= 402653184 MDV= 388802358 LenX= 388802358 LenY= 388791513 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14796746. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 1.03D+02 4.83D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 1.08D+02 2.47D+00. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 4.26D-01 7.22D-02. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 8.19D-05 1.18D-03. 24 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 1.37D-08 3.50D-05. 3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 1.21D-12 1.28D-07. 1 vectors produced by pass 6 Test12= 3.67D-15 1.67D-09 XBig12= 2.41D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 256 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.284 0.548 76.562 0.981 -0.253 61.107 99.463 2.530 148.674 0.832 -6.090 101.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT368.500S Thu May 4 20:13:08 2017 -18.78273 -14.02209 -10.00616 -9.95031 -9.92059 -9.91339 -9.90429 -9.88422 -0.95362 -0.84197 -0.74994 -0.69995 -0.63954 -0.57157 -0.55704 -0.50774 -0.43820 -0.41185 -0.40642 -0.38794 -0.36806 -0.33825 -0.33721 -0.32534 -0.32072 -0.31630 -0.30840 -0.30018 -0.29608 -0.28507 -0.24578 -0.03604 -0.01841 0.03415 0.07574 0.09420 0.10212 0.10469 0.12386 0.13169 0.13297 0.14509 0.16132 0.16911 0.17257 0.18359 0.18824 0.20108 0.21188 0.22215 0.23335 0.25470 0.27060 0.28133 0.28972 0.30808 0.33456 0.35360 0.35901 0.36640 0.38707 0.40495 0.43530 0.45878 0.47957 0.48678 0.52382 0.53577 0.60950 0.61095 0.65487 0.69003 0.71497 0.80026 0.82606 0.86006 0.90083 0.90542 0.95989 0.98369 0.99533 1.02096 1.04694 1.08071 1.09115 1.11109 1.12285 1.16600 1.18108 1.21445 1.28813 1.33598 1.38196 1.70375 22.41648 22.55745 22.58661 22.61358 22.63438 22.65068 31.48576 41.51785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.450848 -0.006445 0.312450 -0.395447 -0.378904 -0.721499 -0.706620 -0.248029 0.212304 0.226124 0.222375 0.204439 0.203665 0.249183 0.235752 0.249807 0.213829 0.232658 0.345205 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 -0.105643 -0.006445 0.312450 0.042981 0.047911 -0.032899 -0.010327 -0.248029 0.00000 5.81116971e-01 -1.15993028e+00 -3.02857789e-01 7.52840001e+01 5.47852142e-01 7.65616184e+01 9.80667360e-01 -2.52771929e-01 6.11072005e+01 -14.4815 -8.8611 -0.0006 -0.0004 0.0006 9.7094 85.8381 94.8268 145.9641 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 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|A|A|A|A|A|A 85.8181 94.8034 145.9556 153.5589 199.2394 224.6457 235.4997 298.8804 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