Gaussian 09 GINC-KIMIK2023 CBGUSER 000185742 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.0605 0 1 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32726.inp" -scrdir="/scratch/" chk=000185742.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 000185742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 R19 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 6 9 10 18 10 11 8 15 16 11 17 11 19 20 9 10 12 13 14 1.3868 1.4556 1.3728 0.9948 1.206 1.2158 1.477 1.0165 1.025 1.4484 1.0229 1.4086 1.0165 1.01 1.5411 1.5311 1.1284 1.0996 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 8 8 15 1 1 11 11 11 19 5 5 5 9 9 10 1 1 1 8 8 13 2 2 3 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 18 15 16 16 11 17 17 19 20 20 9 10 12 10 12 12 8 13 14 13 14 14 3 8 8 6 7 7 117.1452 112.9832 111.596 109.7884 107.9268 114.6712 111.1606 117.5622 115.7683 120.7073 113.5785 115.3887 105.4585 108.3932 107.7851 110.405 109.1743 111.523 111.8235 99.5164 112.6696 111.7319 108.8306 120.5588 109.2343 130.168 124.4572 121.9451 113.5877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 18 18 15 15 15 16 16 16 1 1 17 17 19 19 20 20 5 5 5 10 10 10 12 12 12 5 5 9 9 12 12 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 9 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 17 8 13 14 3 8 9 10 12 9 10 12 4 7 4 7 4 6 4 6 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 -85.3279 51.042 86.4995 -40.673 -155.4868 -5.8426 176.2051 32.6316 -86.187 157.0003 -86.9879 154.1934 37.3808 -2.0861 179.0451 -135.5463 45.5849 -13.6254 165.2755 -157.0736 21.8272 50.6854 177.3977 -59.7111 168.207 -65.0807 57.8104 -72.6266 54.0857 176.9769 -111.0013 71.3064 125.2269 -52.4655 5.2796 -172.4128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3334 LenP2D= 11755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.85D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00240 0.00429 0.00580 0.01094 0.01281 0.01495 0.01615 0.02248 0.02337 0.03189 0.04364 0.04700 0.04960 0.05313 0.05380 0.05966 0.06453 0.11741 0.12265 0.14435 0.15331 0.15771 0.15944 0.16300 0.17316 0.17616 0.18360 0.23416 0.23731 0.24336 0.25283 0.26777 0.28573 0.29645 0.30108 0.30916 0.32289 0.33596 0.34416 0.34999 0.38019 0.40013 0.43402 0.44284 0.44492 0.44719 0.45662 0.46832 0.49021 0.50248 0.77369 0.89067 0.99764 RFO step: Lambda=-1.41687420D-07. 1 2 3 0.00128762 0.00000191 0.00000000 0.00000178 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D31 D32 D33 D34 D35 D36 2.74510 2.80776 2.65606 1.88218 2.35889 2.38491 2.74116 1.93072 1.93910 2.68307 1.94222 2.63053 1.92255 1.92371 2.96889 2.88181 2.08950 2.09275 2.08766 1.93397 1.90497 2.02054 1.97774 2.04098 2.01189 1.91143 2.07099 2.03437 2.16399 2.07728 2.01934 1.92511 1.90968 1.86014 1.85994 1.88422 1.95298 1.91744 1.77868 1.94182 1.93251 1.93452 2.13297 1.94229 2.20664 2.16110 2.14444 1.97652 -1.98338 1.91064 1.20990 -0.95609 -3.00801 -0.01175 -3.10205 1.27995 -0.83261 -2.90288 -1.14783 3.02278 0.95252 0.39454 -2.79699 2.71182 -0.47971 0.04015 -3.05206 3.04846 -0.04374 0.93912 3.09140 -1.03221 3.08631 -1.04458 1.11499 -1.18801 0.96428 3.12385 -2.77260 0.42294 1.30556 -1.78209 -0.68684 2.50870 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00011 -0.00008 -0.00009 0.00006 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00034 -0.00007 0.00004 -0.00007 -0.00003 -0.00017 -0.00020 -0.00023 0.00013 0.00004 0.00012 0.00002 0.00001 -0.00028 -0.00008 -0.00006 0.00012 0.00005 0.00000 0.00014 0.00013 0.00039 0.00082 -0.00004 -0.00021 -0.00038 -0.00015 -0.00012 0.00019 -0.00057 0.00009 0.00050 0.00014 -0.00002 -0.00014 -0.00012 -0.00009 0.00009 0.00029 -0.00035 0.00016 0.00001 0.00014 -0.00017 0.00015 -0.00005 -0.00009 0.00026 0.00110 0.00059 0.00037 0.00018 0.00051 0.00095 0.00160 0.00175 0.00156 -0.00041 -0.00026 -0.00045 -0.00170 -0.00148 -0.00253 -0.00230 -0.00096 -0.00119 -0.00162 -0.00185 -0.00048 -0.00047 -0.00030 -0.00063 -0.00062 -0.00045 -0.00073 -0.00072 -0.00055 0.00127 0.00173 0.00182 0.00228 0.00184 0.00230 0.00017 -0.00001 -0.00003 0.00001 0.00005 -0.00004 -0.00036 -0.00013 -0.00014 0.00008 0.00001 -0.00003 -0.00005 -0.00005 0.00031 0.00000 0.00006 -0.00005 0.00000 -0.00011 0.00006 0.00042 0.00054 0.00084 -0.00014 0.00001 0.00008 0.00007 -0.00003 -0.00005 -0.00006 -0.00009 0.00008 0.00002 0.00003 0.00002 -0.00013 0.00009 0.00012 0.00002 0.00013 -0.00023 0.00001 0.00005 -0.00004 0.00000 0.00009 -0.00011 -0.00041 -0.00040 0.00033 0.00033 0.00049 -0.00016 -0.00054 0.00282 0.00290 0.00288 0.00026 0.00034 0.00032 -0.00005 -0.00040 -0.00011 -0.00045 0.00021 0.00055 0.00006 0.00041 -0.00022 -0.00018 -0.00037 -0.00036 -0.00032 -0.00051 -0.00031 -0.00027 -0.00046 -0.00092 -0.00132 -0.00081 -0.00120 -0.00087 -0.00126 0.00016 -0.00035 -0.00010 0.00005 -0.00002 -0.00007 -0.00053 -0.00033 -0.00038 0.00021 0.00005 0.00010 -0.00003 -0.00004 0.00003 -0.00008 0.00000 0.00008 0.00005 -0.00011 0.00019 0.00055 0.00093 0.00166 -0.00018 -0.00020 -0.00030 -0.00008 -0.00016 0.00014 -0.00063 0.00000 0.00057 0.00017 0.00001 -0.00012 -0.00025 0.00000 0.00020 0.00031 -0.00022 -0.00006 0.00001 0.00019 -0.00021 0.00015 0.00004 -0.00020 -0.00015 0.00070 0.00092 0.00070 0.00067 0.00034 0.00041 0.00442 0.00465 0.00444 -0.00015 0.00008 -0.00013 -0.00175 -0.00187 -0.00263 -0.00276 -0.00075 -0.00063 -0.00156 -0.00145 -0.00070 -0.00065 -0.00067 -0.00099 -0.00094 -0.00096 -0.00104 -0.00099 -0.00101 0.00035 0.00041 0.00101 0.00108 0.00097 0.00104 2.74526 2.80741 2.65596 1.88223 2.35887 2.38484 2.74063 1.93039 1.93872 2.68328 1.94227 2.63062 1.92252 1.92367 2.96892 2.88173 2.08950 2.09282 2.08771 1.93386 1.90517 2.02109 1.97867 2.04264 2.01171 1.91123 2.07069 2.03429 2.16384 2.07742 2.01872 1.92511 1.91026 1.86031 1.85995 1.88411 1.95274 1.91744 1.77888 1.94213 1.93229 1.93446 2.13298 1.94248 2.20643 2.16125 2.14448 1.97632 -1.98353 1.91135 1.21082 -0.95539 -3.00734 -0.01141 -3.10164 1.28438 -0.82796 -2.89844 -1.14798 3.02286 0.95239 0.39279 -2.79886 2.70918 -0.48246 0.03940 -3.05269 3.04690 -0.04519 0.93842 3.09075 -1.03288 3.08533 -1.04552 1.11403 -1.18905 0.96329 3.12284 -2.77225 0.42335 1.30657 -1.78101 -0.68586 2.50974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000025 0.005028 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.274953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 6 9 10 18 10 11 8 15 16 11 17 11 19 20 9 10 12 13 14 1.4526 1.4858 1.4055 0.996 1.2483 1.262 1.4506 1.0217 1.0261 1.4198 1.0278 1.392 1.0174 1.018 1.5711 1.525 1.1057 1.1074 1.1047 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 8 8 15 1 1 11 11 11 19 5 5 5 9 9 10 1 1 1 8 8 13 2 2 3 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 18 15 16 16 11 17 17 19 20 20 9 10 12 10 12 12 8 13 14 13 14 14 3 8 8 6 7 7 110.8085 109.1469 115.7685 113.3161 116.9396 115.2727 109.5169 118.659 116.5609 123.9876 119.0196 115.6998 110.3008 109.4168 106.5784 106.5665 107.9581 111.8978 109.8612 101.9107 111.2582 110.7248 110.8399 122.2099 111.285 126.4312 123.8218 122.8671 113.2461 -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 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 9 9 6 6 6 18 18 15 15 15 16 16 16 1 1 17 17 19 19 20 20 5 5 5 10 10 10 12 12 12 5 5 9 9 12 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 9 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 17 8 13 14 3 8 9 10 12 9 10 12 4 7 4 7 4 6 4 6 1 13 14 1 13 14 1 13 14 2 3 2 3 2 -113.6392 109.4718 69.3223 -54.7801 -172.3462 -0.6732 -177.7343 73.336 -47.7053 -166.3227 -65.766 173.1927 54.5752 22.6053 -160.2557 155.3758 -27.4852 2.3002 -174.8701 174.6639 -2.5063 53.8074 177.1244 -59.1413 176.8328 -59.8502 63.884 -68.0681 55.2489 178.9832 -158.8581 24.2327 74.803 -102.1062 -39.3528 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.712731 0.000000 4.348294 2.241131 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118 119 120 121 122 123 124 125 126 127 128 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13248 0.85918 0.96274 0.90317 0.86733 1.17030 1.35188 0.11121 0.37674 0.44119 1.13233 0.85942 0.95358 0.86949 1.17539 1.03303 1.25522 0.40177 0.23222 0.50140 1.13245 0.85923 0.97485 0.82279 1.10012 1.27959 1.03395 0.23330 0.42805 0.34516 1.13240 0.85929 0.96751 0.83558 1.21263 1.10798 1.10624 0.35271 0.38757 0.28076 1.15936 0.83104 0.84083 0.78446 1.08468 1.03243 0.95020 0.34727 0.28500 0.24090 1.15942 0.83086 0.85706 0.71234 0.88008 1.15373 0.97659 0.18765 0.36996 0.13418 1.15916 0.83128 0.82818 0.73800 0.94604 1.13840 1.04951 0.17451 0.44202 0.30643 1.17434 0.81412 0.73428 0.58201 0.88470 0.89654 0.82240 0.13126 0.09566 0.04104 1.17443 0.81406 0.75186 0.60918 0.81832 0.87580 0.89848 0.14320 0.17110 0.15771 1.17464 0.81384 0.81341 0.21005 0.90237 0.80732 0.74015 0.11716 0.07555 0.15291 1.17451 0.81444 0.80126 0.15816 0.85729 0.78088 0.85592 0.04769 0.15762 0.09912 0.50013 0.23403 0.51714 0.26900 0.50725 0.24383 0.50778 0.22977 0.49088 0.18013 0.49940 0.21474 0.47312 0.15415 0.49068 0.17702 0.49846 0.19392 5.0427 0.7331 2.7547 5.7926 -54.4806 -65.5239 -63.9578 -5.3248 0.2440 1.2920 6.8402 -4.2031 -2.6370 -5.3248 0.2440 1.2920 145.4902 105.2908 11.3626 -20.8520 35.1492 -11.5933 23.4453 22.6272 0.2671 -12.2894 -1520.6053 -563.0626 -352.6828 49.9038 99.5595 173.4474 21.8808 121.1997 -7.6307 -306.5181 -344.2221 -139.4228 7.5272 25.7801 62.2728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.379054 0.000000 4.672568 2.324657 0.000000 2.793387 5.511708 5.635802 0.000000 3.011106 3.651502 2.835145 2.981549 0.000000 1.452645 4.665077 5.453895 2.367149 3.642076 0.000000 3.637180 6.365449 7.211462 2.331790 4.969862 2.348128 0.000000 2.533184 2.420173 2.478852 3.332655 1.450561 3.044258 4.744243 0.000000 1.485801 3.019314 3.358437 3.626144 2.559088 2.418938 4.638678 1.571069 0.000000 3.823063 1.405524 1.248272 4.824766 2.442270 4.401281 6.150343 1.524989 2.482149 0.000000 2.426342 5.402788 5.977115 1.262042 3.657976 1.419820 1.392015 3.511050 3.420260 4.988192 0.000000 2.808598 2.517363 3.258241 3.033755 2.095981 2.749719 4.089210 1.105717 2.163675 2.141959 3.048895 0.000000 2.133555 2.725198 3.743222 4.333004 3.498105 2.636796 4.865120 2.226277 1.107434 2.735549 3.855437 2.485104 0.000000 2.026228 3.499075 3.263145 4.327884 2.846788 3.300619 5.542426 2.217459 1.104745 2.760542 4.268433 3.093000 1.821363 0.000000 3.511531 4.014337 2.592151 3.803913 1.021694 4.411954 5.874525 2.106317 2.956276 2.644990 4.523097 2.986085 3.942511 2.854886 0.000000 2.790018 4.443226 3.856754 2.082807 1.026125 3.247723 4.258712 2.082146 2.870266 3.361876 2.957130 2.404938 3.846955 3.258457 1.745491 0.000000 2.040609 5.248102 6.235548 3.235912 4.625514 1.027779 2.542590 3.918727 3.027315 5.158400 2.114693 3.621155 2.963600 3.818335 5.344528 4.253176 0.000000 5.278025 0.996009 2.400361 6.465146 4.384226 5.641114 7.357496 3.286517 3.856547 1.971257 6.395175 3.474029 3.532137 4.152631 4.589378 5.259715 6.193130 0.000000 4.458934 7.016735 7.750155 2.536580 5.358782 3.269534 1.017368 5.332669 5.435390 6.739462 2.058942 4.639128 5.745464 6.323190 6.269696 4.563999 3.551084 7.998729 0.000000 3.969070 6.561344 7.670512 3.258690 5.667798 2.563574 1.017984 5.218411 4.927336 6.537528 2.135016 4.519230 4.938108 5.861342 6.573879 5.055508 2.375303 7.538361 1.753895 0.000000 2.1620155 0.5385479 0.5116045 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3324 LenP2D= 11679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.28D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -621.894555730759 -621.759732097961 0.134823632798 -622.096690253403 -0.336958155442 -622.143584663201 -0.046894409799 -622.180428314586 -0.036843651384 -622.184804465968 -0.004376151383 -622.185033256326 -0.000228790357 -622.185080569171 -0.000047312845 -622.185084325897 -0.000003756726 -622.185172683162 -0.000088357265 -622.185172769359 -0.000000086197 -622.185172850361 -0.000000081002 -622.185172878185 -0.000000027824 -622.185172890689 -0.000000012504 -622.185172891293 -0.000000000603 -622.185172891305 -0.000000000013 -622.185172891307 -0.000000000001 -622.185172891 17 6.201314225027e+02 -2.773139257736e+03 8.746485114018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98394455e+00 2.88414857e-01 1.08378270e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015257431 -0.033709958 -0.004266325 0.010577068 0.029729897 -0.005941874 -0.056123459 -0.040049575 0.021728143 -0.036608118 0.009358846 -0.050325040 0.008809723 0.000539632 -0.000073097 0.025633219 0.024673434 -0.011123440 -0.004570923 -0.008298771 0.000583863 -0.001903278 0.010715622 -0.003312568 -0.013567038 -0.007425229 -0.001937655 0.050639056 0.025816399 -0.014104845 0.043992233 -0.008068792 0.046641630 -0.014748600 -0.010571324 0.002712939 0.003334427 0.003966483 0.005756960 -0.002045846 0.009135191 -0.000540466 -0.010574949 -0.007992384 0.002053733 0.004618084 0.004351232 -0.001664927 0.009298147 0.000685392 0.006313593 -0.001807513 -0.003746413 0.000775026 -0.003595982 0.005986071 -0.003601085 0.003901180 -0.005095754 0.010325437 0.056123459 0.019236241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.209197619074 -622.209213821208 -0.000016202134 -622.209213747498 0.000000073710 -622.209213916132 -0.000000168634 -622.209213957522 -0.000000041390 -622.209213964324 -0.000000006803 -622.209213964857 -0.000000000533 -622.209213964878 -0.000000000021 -622.209213964883 -0.000000000004 -622.209213965 9 6.195498455333e+02 -2.753204781442e+03 8.652024688593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 V V V V V V V V V V V V V -18.819192 -18.813673 -18.769857 -18.744958 -14.074363 -14.036148 -13.952007 -10.044611 -10.037476 -9.954720 -9.945949 -1.018591 -1.006437 -0.956946 -0.939253 -0.853179 -0.804170 -0.781286 -0.675100 -0.610751 -0.567882 -0.537985 -0.528238 -0.497862 -0.476032 -0.458354 -0.425468 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13262 0.85906 0.97108 0.92640 0.88422 1.06831 1.38045 0.15218 0.35168 0.47632 1.13238 0.85936 0.95514 0.88724 1.16037 1.11548 1.16559 0.38466 0.34983 0.41256 1.13255 0.85915 0.97925 0.84744 1.08729 1.17198 1.11357 0.22456 0.41960 0.38774 1.13249 0.85924 0.97020 0.85575 1.20533 1.08922 1.09538 0.39026 0.40055 0.28625 1.15919 0.83128 0.82202 0.76442 0.99100 1.10887 1.01251 0.18418 0.40154 0.32508 1.15941 0.83093 0.85024 0.72800 0.88612 1.14614 0.97189 0.16467 0.42970 0.14448 1.15908 0.83140 0.82043 0.72250 0.97554 1.18487 0.99249 0.21671 0.51371 0.22597 1.17433 0.81413 0.73669 0.55853 0.89445 0.88639 0.82998 0.13947 0.10209 0.04192 1.17451 0.81403 0.75430 0.61010 0.76225 0.88908 0.90783 0.07980 0.15612 0.13969 1.17471 0.81386 0.81274 0.24467 0.90984 0.76278 0.73934 0.10221 0.12807 0.14732 1.17454 0.81453 0.80178 0.12653 0.84039 0.78240 0.85812 0.06485 0.14158 0.08240 0.50912 0.22501 0.51229 0.27150 0.51163 0.25813 0.49712 0.22608 0.48145 0.17204 0.49609 0.20347 0.47306 0.14871 0.48554 0.16447 0.49227 0.19654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C H H H H H H H H H -0.202320 -0.422607 -0.223132 -0.284663 -0.600103 -0.311590 -0.642697 -0.177981 -0.287713 0.164457 0.312867 0.265865 0.216209 0.230241 0.276805 0.346507 0.300441 0.378228 0.349995 0.311191 0.00000 1.85405402e+00 4.81883534e-01 1.74052470e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7125 1.2248 4.4240 6.5787 -49.8879 -65.6910 -65.3220 -0.5843 -3.0416 -0.8080 10.4124 -5.3907 -5.0217 -0.5843 -3.0416 -0.8080 149.3681 98.7250 26.2770 -16.8198 36.7776 23.3311 11.5544 29.5936 7.6359 -18.7140 -1665.8043 -491.1251 -439.8523 170.5438 23.4049 202.0433 -38.6275 106.0359 -56.7493 -340.5920 -312.0809 -143.8134 7.3293 31.9065 66.1298 0 -622.209214 8.047E-9 4.406E-5 7.7413697,-4.0078542,-3.7335155,-0.4343959,-2.2613264,-0.600747 C01 [X(C4H9N3O4)] 1.854054 0.4818835 1.7405247 @ -0.000042629 0.000026120 -0.000037444 -0.000029147 -0.000040263 -0.000027739 -0.000005178 -0.000018125 -0.000000888 0.000023704 0.000007302 0.000032100 0.000061254 -0.000168533 0.000081382 -0.000029546 0.000020287 0.000060164 0.000035447 0.000036130 0.000005392 -0.000015867 -0.000030580 -0.000124523 0.000043433 -0.000042088 -0.000037933 0.000034933 0.000035868 0.000031026 -0.000010486 -0.000035269 -0.000090634 -0.000012503 0.000013792 0.000023823 -0.000000750 -0.000012353 0.000016392 -0.000021431 0.000001283 0.000014830 0.000029198 0.000101053 0.000001375 -0.000052693 0.000090884 0.000016617 0.000017056 -0.000010008 0.000010963 -0.000012535 0.000013615 0.000013406 -0.000001080 0.000016765 0.000018088 -0.000011180 -0.000005880 -0.000006396 154.0605 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000185742 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0605 0 1 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26714.inp" -scrdir="/scratch/" chk=000185742-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 000185742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.000183 0.000050 0.022718 0.007660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.2432792776 128 300 128 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.379054 0.000000 4.672568 2.324657 0.000000 2.793388 5.511708 5.635803 0.000000 3.011107 3.651502 2.835146 2.981548 0.000000 1.452645 4.665076 5.453895 2.367149 3.642075 0.000000 3.637180 6.365448 7.211462 2.331789 4.969861 2.348127 0.000000 2.533184 2.420173 2.478852 3.332655 1.450561 3.044258 4.744243 0.000000 1.485800 3.019313 3.358437 3.626144 2.559088 2.418938 4.638677 1.571069 0.000000 3.823064 1.405524 1.248272 4.824766 2.442270 4.401281 6.150343 1.524990 2.482149 0.000000 2.426343 5.402788 5.977116 1.262042 3.657976 1.419820 1.392015 3.511050 3.420260 4.988192 0.000000 2.808599 2.517362 3.258241 3.033755 2.095981 2.749718 4.089210 1.105717 2.163675 2.141959 3.048895 0.000000 2.133554 2.725198 3.743222 4.333004 3.498105 2.636796 4.865120 2.226277 1.107434 2.735549 3.855437 2.485104 0.000000 2.026229 3.499074 3.263145 4.327884 2.846788 3.300619 5.542426 2.217458 1.104745 2.760542 4.268434 3.093000 1.821362 0.000000 3.511531 4.014336 2.592151 3.803914 1.021695 4.411953 5.874525 2.106316 2.956276 2.644990 4.523098 2.986084 3.942510 2.854886 0.000000 2.790019 4.443226 3.856755 2.082807 1.026125 3.247723 4.258712 2.082146 2.870266 3.361876 2.957130 2.404938 3.846955 3.258457 1.745491 0.000000 2.040608 5.248102 6.235548 3.235912 4.625514 1.027779 2.542590 3.918727 3.027315 5.158400 2.114693 3.621155 2.963600 3.818335 5.344527 4.253176 0.000000 5.278025 0.996010 2.400361 6.465146 4.384226 5.641114 7.357495 3.286517 3.856547 1.971256 6.395175 3.474029 3.532137 4.152630 4.589377 5.259715 6.193130 0.000000 4.458934 7.016735 7.750155 2.536579 5.358782 3.269534 1.017368 5.332669 5.435390 6.739462 2.058942 4.639128 5.745464 6.323191 6.269696 4.563998 3.551084 7.998729 0.000000 3.969069 6.561343 7.670512 3.258690 5.667797 2.563574 1.017984 5.218411 4.927335 6.537528 2.135016 4.519230 4.938107 5.861342 6.573878 5.055508 2.375302 7.538361 1.753895 0.000000 C4H9N3O4 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 0 154.0605 AuxInfo=1/0/N:9,8,10,11,5,7,6,2,3,4,1/CRV:3.3,4.3,9.1,10.1/rA:20OOO1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s1;;s5;s1s8;s2s3s8;s4s6s7;s8;s9;s9;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 2.1620157 0.5385480 0.5116045 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= 3570 NPrTT= 18403 LenC2= 3324 LenP2D= 11679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.28D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -621.908395851116 -621.632496440867 0.275899410249 -622.095872533894 -0.463376093027 -622.173838611618 -0.077966077724 -622.203644678668 -0.029806067049 -622.208304271378 -0.004659592711 -622.209171212382 -0.000866941004 -622.209257294475 -0.000086082093 -622.209262948655 -0.000005654181 -622.209187356855 0.000075591801 -622.209187016156 0.000000340699 -622.209187514636 -0.000000498480 -622.209187520360 -0.000000005724 -622.209187535978 -0.000000015618 -622.209187536908 -0.000000000930 -622.209187536947 -0.000000000040 -622.209187536951 -0.000000000003 -622.209187536958 -0.000000000008 -622.209187537 18 6.195499786765e+02 -2.753205012077e+03 8.652025665858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.80D-15 1.59D-09 XBig12= 1.12D+02 3.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 3.51D+01 2.01D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 1.11D-01 5.99D-02. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 7.42D-05 8.81D-04. 43 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 7.70D-09 9.60D-06. 5 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 8.37D-13 9.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 288 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.577 4.979 79.270 9.431 2.802 58.549 152.111 22.347 157.527 22.860 12.787 96.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.500S 2017-10-10T10:58:14.000+02:00 -18.81918 -18.81367 -18.76986 -18.74495 -14.07436 -14.03616 -13.95200 -10.04461 -10.03748 -9.95472 -9.94595 -1.01859 -1.00643 -0.95694 -0.93925 -0.85318 -0.80417 -0.78128 -0.67510 -0.61075 -0.56788 -0.53798 -0.52824 -0.49786 -0.47603 -0.45835 -0.42547 -0.41587 -0.40572 -0.39563 -0.38263 -0.37334 -0.36250 -0.35747 -0.33051 -0.31826 -0.27926 -0.24993 -0.24283 -0.23768 -0.23147 -0.22690 -0.16205 -0.05498 -0.02721 0.00473 0.03194 0.03612 0.07726 0.08924 0.09926 0.10344 0.12222 0.13243 0.13785 0.15668 0.16599 0.18313 0.21061 0.21337 0.23233 0.26737 0.27518 0.28944 0.29845 0.30603 0.31873 0.32277 0.35571 0.36972 0.39361 0.40074 0.41716 0.42896 0.44330 0.45055 0.47354 0.48060 0.50555 0.52169 0.54092 0.56516 0.57611 0.60095 0.62391 0.64462 0.67958 0.70220 0.74497 0.75241 0.77233 0.78561 0.80000 0.81642 0.83171 0.84559 0.86770 0.87870 0.92116 0.92710 0.95632 0.97249 1.00989 1.02342 1.04550 1.07735 1.12078 1.17446 1.20129 1.21635 1.32301 1.39252 1.43059 1.59089 1.63366 1.68075 1.69867 22.32687 22.38292 22.55226 22.62250 31.38984 31.43501 31.51666 41.45178 41.47125 41.52393 41.53599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C H H H H H H H H H -0.202356 -0.422586 -0.223105 -0.284643 -0.600122 -0.311568 -0.642611 -0.177781 -0.287639 0.164337 0.312746 0.265798 0.216195 0.230215 0.276786 0.346479 0.300431 0.378234 0.349999 0.311193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N C C C C -0.202356 -0.044353 -0.223105 -0.284643 0.023143 -0.011137 0.018581 0.088017 0.158772 0.164337 0.312746 0.00000 -1.33817633e+00 -2.20189187e+00 -2.45573659e-01 1.03576664e+02 4.97899672e+00 7.92698853e+01 9.43062637e+00 2.80179835e+00 5.85491598e+01 -6.9062 -4.1812 -2.7709 -0.0009 0.0003 0.0009 38.4945 47.6519 64.7716 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 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|A|A|A 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