Gaussian 09 GINC-KIMIK2020 CBGUSER 000163970 EM64L-G09RevD.01 4-Sep-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 116.077 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29446.inp" -scrdir="/scratch/" chk=000163970.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 000163970 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 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 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 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 7 9 5 19 20 6 21 22 5 6 7 8 10 11 12 13 14 15 16 17 18 23 24 25 1.422 1.421 1.4603 1.0188 1.0192 1.4604 1.0188 1.0192 1.5563 1.5568 1.5516 1.5468 1.097 1.0962 1.0965 1.0964 1.0971 1.098 1.0955 1.0958 1.0957 1.0943 1.0943 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 19 6 6 21 5 5 5 6 6 7 2 2 2 4 4 10 3 3 3 4 4 12 1 1 1 4 4 14 4 4 4 16 16 17 1 1 1 23 23 24 1 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 9 19 20 20 21 22 22 6 7 8 7 8 8 4 10 11 10 11 11 4 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 23 24 25 24 25 25 111.516 109.759 109.2613 106.0097 109.783 109.2455 105.9756 112.4016 107.4562 109.9768 110.905 107.5325 108.5167 114.206 107.6256 108.7549 109.1485 110.5823 106.1777 113.8139 107.9808 108.5612 109.7577 110.4157 105.9873 111.2902 109.0925 108.842 110.3757 109.5399 107.6134 111.5517 111.017 111.576 107.6927 107.1235 107.6705 110.5563 110.5441 108.3295 110.1861 108.5722 108.586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 7 7 7 19 19 19 20 20 20 21 21 21 22 22 22 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 4 14 15 23 24 25 4 10 11 4 10 11 4 12 13 4 12 13 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 -177.7214 60.2521 -56.9065 61.561 -60.7221 -179.5853 -64.8225 173.8333 59.2124 179.3316 57.9874 -56.6335 -64.7851 173.0937 58.61 179.4055 57.2842 -57.1995 58.0651 178.5641 -64.9845 -179.6454 -59.1464 57.305 -61.7061 58.793 175.2443 57.6465 178.7817 -64.7335 -62.6697 58.4655 174.9503 178.8281 -60.0367 56.4481 178.4343 -60.2858 58.03 -58.3525 62.9274 -178.7568 59.5526 -179.1675 -60.8517 62.1689 -57.9494 -178.0558 -60.5209 179.3608 59.2544 179.4499 59.3316 -60.7748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3638 LenP2D= 12902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.48D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00217 0.00256 0.00393 0.00572 0.00661 0.00844 0.00965 0.01329 0.02118 0.04465 0.04677 0.04760 0.04939 0.05275 0.05361 0.05418 0.05506 0.05596 0.05686 0.05853 0.09571 0.09694 0.10130 0.10545 0.11458 0.12857 0.13233 0.13458 0.14155 0.14629 0.14787 0.15159 0.15355 0.15515 0.15942 0.15998 0.16052 0.16126 0.16228 0.16427 0.21444 0.22077 0.23310 0.24388 0.27908 0.28173 0.28826 0.30854 0.32793 0.33869 0.33943 0.33986 0.34091 0.34143 0.34242 0.34278 0.34319 0.34411 0.34562 0.34756 0.35226 0.37955 0.40406 0.41939 0.44425 0.44647 0.45478 0.46280 RFO step: Lambda=-2.66826810D-08. 1 2 0.00065524 0.00000048 0.00000124 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.78273 2.75762 2.78831 1.93232 1.93394 2.79687 1.93485 1.93888 2.94614 2.94556 2.91609 2.92352 2.11362 2.09124 2.10026 2.08969 2.10159 2.10563 2.08899 2.09433 2.08719 2.10062 2.10129 2.08243 1.95552 1.99913 2.00198 1.95753 1.99144 1.95421 1.95095 1.90178 1.86403 1.94531 1.92985 1.90205 1.92077 1.96264 1.97286 1.88737 1.89743 1.86042 1.87786 1.95535 1.96792 1.90180 1.89098 1.85485 1.88846 1.90424 1.90794 1.91285 1.91914 1.92273 1.89687 1.93297 1.94361 1.92212 1.88994 1.88892 1.88463 1.94541 1.94950 1.86017 1.89225 1.90755 1.90839 -3.04660 1.13733 -0.93996 1.07219 -1.04761 -3.13097 -2.64888 1.47759 -0.59948 1.33406 -0.82265 -2.89973 -2.62480 1.51961 -0.57741 1.42040 -0.71837 -2.81539 1.18980 -2.89520 -0.87553 -3.00834 -0.81016 1.20952 -0.90988 1.28830 -2.97521 1.24746 -2.85382 -0.82785 -0.79619 1.38572 -2.87150 -2.90958 -0.72768 1.29829 -2.93525 -0.84290 1.24735 -0.86846 1.22390 -2.96904 1.23380 -2.95703 -0.86679 1.20720 -0.89698 -2.98722 -0.89232 -2.99651 1.19644 -3.01126 1.16774 -0.92249 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00002 0.00000 -0.00001 0.00007 0.00002 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00007 0.00001 -0.00010 -0.00021 -0.00012 -0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00001 0.00007 -0.00009 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00003 -0.00008 0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00047 -0.00051 -0.00050 -0.00007 -0.00008 -0.00009 0.00056 0.00057 0.00061 0.00039 0.00040 0.00044 -0.00065 -0.00067 -0.00060 -0.00022 -0.00023 -0.00016 -0.00005 -0.00012 -0.00013 -0.00004 -0.00011 -0.00012 -0.00007 -0.00014 -0.00015 0.00016 0.00017 0.00011 0.00020 0.00021 0.00015 0.00018 0.00018 0.00012 0.00020 0.00022 0.00025 0.00018 0.00019 0.00023 0.00022 0.00023 0.00026 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00006 -0.00009 -0.00008 -0.00011 0.00007 0.00011 0.00000 -0.00004 0.00000 0.00013 -0.00003 -0.00002 -0.00003 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00008 0.00007 0.00000 -0.00011 0.00001 0.00021 0.00002 0.00002 0.00010 -0.00004 -0.00004 -0.00004 0.00001 -0.00002 0.00008 -0.00003 0.00001 0.00000 -0.00005 -0.00004 -0.00022 0.00014 0.00008 -0.00001 0.00007 -0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00002 0.00006 0.00000 0.00005 -0.00104 -0.00104 -0.00110 0.00066 0.00065 0.00064 -0.00014 -0.00020 -0.00017 -0.00005 -0.00010 -0.00008 0.00096 0.00105 0.00101 0.00073 0.00082 0.00078 -0.00020 -0.00011 -0.00016 -0.00018 -0.00009 -0.00014 -0.00014 -0.00004 -0.00010 -0.00029 -0.00055 -0.00043 -0.00040 -0.00065 -0.00054 -0.00035 -0.00061 -0.00049 -0.00036 -0.00040 -0.00032 -0.00030 -0.00034 -0.00026 -0.00038 -0.00042 -0.00034 -0.00038 -0.00036 -0.00037 -0.00036 -0.00034 -0.00035 -0.00029 -0.00026 -0.00028 0.00013 0.00014 0.00002 -0.00004 -0.00001 0.00019 -0.00001 0.00000 -0.00006 -0.00018 0.00001 -0.00001 -0.00003 0.00000 -0.00009 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00012 0.00012 0.00007 -0.00008 -0.00009 0.00000 -0.00009 0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00006 -0.00022 0.00018 0.00010 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00006 -0.00005 0.00009 -0.00003 0.00003 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00009 -0.00001 0.00008 -0.00002 0.00005 -0.00151 -0.00155 -0.00160 0.00059 0.00056 0.00055 0.00042 0.00037 0.00043 0.00034 0.00030 0.00036 0.00030 0.00038 0.00041 0.00051 0.00059 0.00062 -0.00026 -0.00023 -0.00029 -0.00023 -0.00020 -0.00026 -0.00021 -0.00018 -0.00025 -0.00013 -0.00038 -0.00032 -0.00019 -0.00044 -0.00039 -0.00017 -0.00042 -0.00037 -0.00016 -0.00019 -0.00008 -0.00012 -0.00015 -0.00004 -0.00016 -0.00019 -0.00008 -0.00042 -0.00040 -0.00043 -0.00040 -0.00037 -0.00041 -0.00038 -0.00035 -0.00038 2.78286 2.75777 2.78833 1.93228 1.93392 2.79706 1.93484 1.93888 2.94609 2.94538 2.91610 2.92352 2.11359 2.09124 2.10017 2.08972 2.10158 2.10560 2.08900 2.09432 2.08720 2.10059 2.10126 2.08243 1.95540 1.99925 2.00205 1.95745 1.99136 1.95421 1.95086 1.90179 1.86408 1.94528 1.92985 1.90202 1.92077 1.96269 1.97285 1.88739 1.89744 1.86041 1.87781 1.95529 1.96770 1.90197 1.89108 1.85487 1.88845 1.90423 1.90790 1.91281 1.91920 1.92268 1.89696 1.93295 1.94364 1.92218 1.88991 1.88890 1.88461 1.94538 1.94942 1.86017 1.89233 1.90753 1.90844 -3.04811 1.13579 -0.94156 1.07278 -1.04704 -3.13042 -2.64847 1.47797 -0.59905 1.33440 -0.82235 -2.89937 -2.62450 1.51999 -0.57700 1.42092 -0.71778 -2.81478 1.18955 -2.89543 -0.87582 -3.00856 -0.81036 1.20926 -0.91009 1.28812 -2.97546 1.24733 -2.85419 -0.82817 -0.79638 1.38527 -2.87189 -2.90976 -0.72810 1.29792 -2.93541 -0.84309 1.24727 -0.86858 1.22375 -2.96908 1.23364 -2.95722 -0.86686 1.20678 -0.89738 -2.98765 -0.89273 -2.99688 1.19604 -3.01164 1.16739 -0.92288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.002532 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.745975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 7 9 5 19 20 6 21 22 5 6 7 8 10 11 12 13 14 15 16 17 18 23 24 25 1.4726 1.4593 1.4755 1.0225 1.0234 1.48 1.0239 1.026 1.559 1.5587 1.5431 1.5471 1.1185 1.1066 1.1114 1.1058 1.1121 1.1143 1.1054 1.1083 1.1045 1.1116 1.112 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 19 6 6 21 5 5 5 6 6 7 2 2 2 4 4 10 3 3 3 4 4 12 1 1 1 4 4 14 4 4 4 16 16 17 1 1 1 23 23 24 1 2 2 2 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 8 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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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 9 7 7 7 19 19 19 20 20 20 21 21 21 22 22 22 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 4 14 15 23 24 25 4 10 11 4 10 11 4 12 13 4 12 13 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 -174.5574 65.1643 -53.8555 61.4317 -60.0236 -179.3911 -151.7697 84.6599 -34.3478 76.4359 -47.1346 -166.1423 -150.3899 87.0672 -33.0833 81.3832 -41.1597 -161.3102 68.1707 -165.8828 -50.164 -172.365 -46.4186 69.3002 -52.1323 73.8142 -170.467 71.4743 -163.5117 -47.4322 -45.6183 79.3958 -164.5247 -166.7069 -41.6929 74.3866 -168.1776 -48.2945 71.4678 -49.7589 70.1242 -170.1135 70.6914 -169.4255 -49.6632 69.1675 -51.3933 -171.1548 -51.1264 -171.6872 68.5512 -172.5327 66.9065 -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|-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 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976404 0.000000 3.578682 3.585861 0.000000 2.455947 2.533389 2.528317 0.000000 3.783808 1.460253 3.050090 1.556309 0.000000 2.954764 3.061166 1.460432 1.556774 2.586948 0.000000 1.421969 3.843732 3.065666 1.551605 2.505660 2.560238 0.000000 2.913131 3.041833 3.837405 1.546776 2.541544 2.503370 2.514831 0.000000 1.420961 6.174997 4.639504 3.733553 4.854305 4.282166 2.350160 4.200873 0.000000 4.032064 2.075088 4.058908 2.178461 1.097047 3.524934 2.713585 2.757204 4.927684 0.000000 4.060341 2.088893 2.786951 2.196229 1.096246 2.881264 2.719806 3.498800 4.965461 1.753687 0.000000 2.610642 4.070417 2.079424 2.186344 3.529545 1.096549 2.785162 2.729183 3.918267 4.344567 3.861892 0.000000 3.930572 2.794614 2.086698 2.194630 2.876929 1.096389 3.512593 2.709411 5.305859 3.854007 3.310935 1.751212 0.000000 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85950 0.93680 0.89561 0.94973 1.35676 1.14827 0.12773 0.47460 0.38701 1.15940 0.83096 0.84462 0.79782 0.91167 1.06103 1.08773 0.15453 0.31302 0.37198 1.15940 0.83097 0.84429 0.79842 1.12020 0.92461 1.01498 0.41850 0.15914 0.27310 1.17438 0.81396 0.72843 0.48238 0.85080 0.86382 0.85485 -0.04875 -0.03387 -0.04560 1.17430 0.81420 0.72811 0.65364 0.80673 0.94566 0.89173 0.05870 0.29757 0.16434 1.17430 0.81420 0.72911 0.65778 0.95134 0.82342 0.86876 0.28641 0.09016 0.13577 1.17437 0.81409 0.74311 0.62236 0.80231 0.95638 0.84919 0.02491 0.19167 0.12888 1.17422 0.81426 0.72363 0.70896 0.94113 0.88473 0.89580 0.22343 0.18095 0.19843 1.17430 0.81429 0.75073 0.64308 0.78326 0.96316 0.91764 0.09196 0.18588 0.18318 0.52053 0.25299 0.52468 0.27461 0.51704 0.22312 0.52448 0.28046 0.51955 0.26410 0.52269 0.29875 0.51238 0.25069 0.51559 0.28683 0.51226 0.25044 0.51277 0.23470 0.51117 0.22405 0.51411 0.23879 0.51122 0.22257 0.52016 0.28316 0.51949 0.27608 0.51854 0.25037 -1.1695 -0.9531 -1.7942 2.3442 -50.2978 -56.8312 -56.5484 7.5363 1.9624 -4.5032 4.2614 -2.2721 -1.9893 7.5363 1.9624 -4.5032 10.6616 -11.3307 2.1267 -5.7961 -14.5755 -19.7750 -3.2230 -0.9107 4.2571 3.0823 -1071.4910 -430.9034 -282.7637 26.7260 52.8863 27.4319 -27.8232 13.1890 -1.6873 -283.4147 -236.3290 -123.5775 -13.4045 6.4538 -7.0203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.970014 0.000000 3.110755 3.873541 0.000000 2.457062 2.522834 2.520129 0.000000 3.789226 1.475509 3.104555 1.559033 0.000000 2.839303 3.074027 1.480040 1.558725 2.537645 0.000000 1.472558 3.825268 2.872661 1.543128 2.490503 2.549761 0.000000 3.040010 2.958050 3.844264 1.547062 2.566836 2.528154 2.532138 0.000000 1.459272 6.225288 4.236616 3.776185 4.918512 4.244435 2.431227 4.310258 0.000000 4.032997 2.172493 3.991497 2.191017 1.118478 3.493145 2.595199 2.917958 4.930926 0.000000 4.004805 2.102006 2.644680 2.154223 1.106635 2.639499 2.754464 3.488310 5.039508 1.795514 0.000000 2.689799 3.944460 2.167523 2.180681 3.478896 1.111410 2.940317 2.600861 4.094217 4.335018 3.713675 0.000000 3.911158 2.582661 2.115926 2.149082 2.612496 1.105818 3.461539 2.838383 5.331132 3.695682 2.746793 1.796060 0.000000 2.118649 4.060682 2.639737 2.188517 2.622440 2.878928 1.112114 3.494210 2.727927 2.717334 2.436915 3.484989 3.751194 0.000000 2.123841 4.132110 3.960487 2.192768 2.825498 3.515177 1.114251 2.697846 2.643411 2.483482 3.294983 3.859862 4.314590 1.808931 0.000000 3.968770 2.724728 4.149366 2.197112 2.898699 2.703702 3.497377 1.105448 5.316019 3.443352 3.815868 2.748868 2.587627 4.352911 3.759387 0.000000 3.571571 3.165908 4.703238 2.206962 2.767211 3.505548 2.853501 1.108270 4.614744 2.693871 3.809675 3.682474 3.781565 3.802227 2.570595 1.794172 0.000000 2.661930 4.020366 4.106229 2.188469 3.520201 2.838140 2.719281 1.104496 3.856937 3.845770 4.321349 2.479608 3.357372 3.786399 2.907454 1.790454 1.789953 0.000000 5.789956 1.022541 4.308938 3.395736 2.115672 3.775743 4.585308 3.977042 6.999580 2.685561 2.322660 4.731364 3.176809 4.620572 4.904784 3.712123 4.142574 5.033235 0.000000 5.328126 1.023395 4.694084 2.924928 2.118180 3.681081 4.223243 2.827864 6.569299 2.470164 2.986848 4.371871 3.207946 4.651022 4.326549 2.454140 2.790570 3.913147 1.697736 0.000000 4.071736 4.280274 1.023878 3.387343 3.783487 2.115764 3.892122 4.622063 5.167260 4.755986 3.212030 2.691750 2.329309 3.607211 4.971858 4.737283 5.531040 4.902004 4.554791 5.156793 0.000000 2.623436 4.720649 1.026010 2.928615 3.758053 2.092689 2.778645 4.189092 3.534291 4.482850 3.337561 2.397604 2.971038 2.495996 3.879904 4.670399 5.023537 4.225199 5.221439 5.478947 1.697245 0.000000 2.133599 6.443625 5.069596 4.105446 5.136958 4.895171 2.726306 4.397936 1.111601 4.924775 5.408501 4.784856 5.926850 3.158010 2.458412 5.473515 4.439528 3.958774 7.246432 6.651527 6.050291 4.486177 0.000000 2.136767 6.465959 4.197808 4.162917 5.068647 4.557314 2.718894 4.999020 1.111957 5.053391 4.964673 4.600339 5.637676 2.544215 3.005382 5.990924 5.295836 4.719373 7.120786 6.935646 5.078529 3.423474 1.803652 0.000000 2.064360 7.030795 4.725931 4.519829 5.806100 4.733466 3.357605 4.904504 1.101977 5.920088 5.929345 4.346988 5.824280 3.698972 3.649536 5.833102 5.313245 4.248410 7.837701 7.360404 5.561478 3.915369 1.805413 1.806241 0.000000 2.3223300 0.9939785 0.8565203 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3643 LenP2D= 12898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.52D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -422.108442466321 -422.166451856798 -0.058009390478 -422.345160915553 -0.178709058755 -422.347292446169 -0.002131530616 -422.350238594845 -0.002946148676 -422.350334214717 -0.000095619872 -422.350338331283 -0.000004116566 -422.350412301988 -0.000073970706 -422.350412523466 -0.000000221477 -422.350412525367 -0.000000001902 -422.350412565536 -0.000000040169 -422.350412566125 -0.000000000589 -422.350412566187 -0.000000000062 -422.350412566189 -0.000000000002 -422.350412566189 0.000000000001 -422.350412566 15 4.207351584307e+02 -2.010190784588e+03 6.546788283103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29226759. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60106408e-01 -3.74987754e-01 -7.05905610e-01 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 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002735147 -0.005063673 0.029370171 -0.010143248 -0.000136221 0.008249239 0.000851779 -0.008826144 -0.011431773 0.004593239 0.002786134 0.007337982 0.010152121 -0.000783473 -0.001288406 0.002000200 0.006840827 0.001745244 -0.018012853 -0.002703785 -0.005841064 -0.002054661 -0.001726074 0.001977466 0.010277220 -0.001996085 0.002048393 0.003719467 0.006188372 -0.000548897 0.011052419 -0.008975088 -0.010995970 0.006528979 0.003472651 0.000627674 -0.009516482 0.011292931 0.010524554 -0.002849156 -0.008530790 -0.007582142 -0.002250621 0.011835121 -0.005583717 -0.006879704 0.000199415 -0.000179314 0.000562398 0.005980713 -0.003206043 0.006257477 -0.002420915 0.001006733 -0.003270610 -0.008182071 0.009828241 -0.008441717 0.008725126 -0.004017093 -0.006096501 0.000680317 -0.011800529 0.006096975 -0.011385663 0.002831353 0.003786157 0.009670570 -0.007588962 0.003040544 -0.005696349 -0.010592286 0.003331723 -0.001245844 0.005109146 0.029370171 0.007546067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.367556673303 -422.367570648984 -0.000013975680 -422.367570698215 -0.000000049232 -422.367570743804 -0.000000045589 -422.367570754170 -0.000000010366 -422.367570754490 -0.000000000320 -422.367570754557 -0.000000000067 -422.367570754555 0.000000000002 -422.367570755 8 4.202061873532e+02 -2.007391050574e+03 6.538524779275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29226490. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -18.753509 -13.962461 -13.953559 -9.930627 -9.924786 -9.903274 -9.891681 -9.890950 -9.865643 -0.921055 -0.791566 -0.773459 -0.704486 -0.627061 -0.595393 -0.571859 -0.557017 -0.464605 -0.441208 -0.426560 -0.419773 -0.408765 -0.394042 -0.382610 -0.373663 -0.364928 -0.342771 -0.329557 -0.321001 -0.302278 -0.285265 -0.275155 -0.261890 -0.252264 -0.196232 -0.166634 -0.158835 0.046166 0.074568 0.092130 0.101368 0.109351 0.123401 0.132093 0.134862 0.137414 0.156448 0.161762 0.164201 0.175393 0.181910 0.186155 0.198975 0.203430 0.212350 0.216472 0.223829 0.234371 0.242908 0.251775 0.257375 0.278070 0.282440 0.312353 0.315349 0.341711 0.344292 0.364526 0.384565 0.400188 0.405264 0.419467 0.430520 0.449535 0.451285 0.497510 0.514539 0.524502 0.550724 0.558832 0.601972 0.613063 0.653338 0.722107 0.749231 0.804533 0.829378 0.870227 0.885631 0.899731 0.961480 0.968964 0.975867 0.985453 0.997706 1.007772 1.025857 1.045929 1.070155 1.082386 1.107824 1.125753 1.141465 1.180597 1.204866 1.218928 1.246337 1.297745 1.327599 1.361317 1.460268 1.491573 1.759883 22.488875 22.533966 22.627175 22.646989 22.658575 22.708472 31.485185 31.495391 41.542064 29.118505 22.050065 22.050052 15.958812 15.958445 15.959295 15.958964 15.959011 15.956368 2.484417 1.701804 1.825171 1.559192 1.552499 1.385823 1.465375 1.637053 1.394219 1.149059 1.270410 1.434737 1.065834 1.313917 1.170116 1.260941 1.161239 1.250333 1.200966 1.181556 1.141609 1.377461 1.429560 1.403651 1.909051 2.145822 1.640279 1.621482 1.495372 1.211575 1.564505 1.396135 1.313652 1.064641 1.102953 1.095233 1.137940 1.204628 1.205650 1.269832 1.103148 1.177084 1.297803 1.557685 1.326207 1.482125 1.524392 1.477094 1.453333 1.607635 1.460910 1.234802 1.390056 1.402457 1.500692 1.622330 1.223884 1.937847 1.800293 2.345172 1.766851 1.803484 1.931309 1.553634 2.691956 1.590450 1.902331 2.380649 2.201633 2.286349 2.278299 1.989881 1.945414 2.227010 2.289934 2.445919 2.578853 2.623402 2.989930 2.894343 2.970188 3.286219 2.978922 2.924695 3.110717 2.781177 2.856442 2.862023 2.549275 2.574568 2.670987 2.627904 2.709275 2.709180 2.686496 2.746245 2.783396 2.839115 3.170103 2.908075 3.031017 3.385368 3.275354 5.070355 57.400745 57.396026 57.400079 57.400397 57.399006 57.379965 80.072950 80.072521 105.845998 4.202061873532D+02 PT3849.400S Mon Sep 4 20:47:50 2017 Mulliken charges: 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 O N N C C C C C C H H H H H H H H H H H H H H H H -0.268269 -0.532769 -0.543607 0.359585 -0.534985 -0.531252 -0.307273 -0.745540 -0.507498 0.226480 0.200708 0.259834 0.195062 0.216354 0.178559 0.236929 0.197574 0.237301 0.252531 0.264776 0.247099 0.266211 0.196678 0.204427 0.231085 0.00000 -9.90327 -9.89168 -9.89095 -9.86564 -0.92106 -0.79157 -0.77346 -0.70449 -0.62706 -0.59539 -0.57186 -0.55702 -0.46460 -0.44121 -0.42656 -0.41977 -0.40877 -0.39404 -0.38261 -0.37366 -0.36493 -0.34277 -0.32956 -0.32100 -0.30228 -0.28526 -0.27515 -0.26189 -0.25226 -0.19623 -0.16663 -0.15884 0.04617 0.07457 0.09213 0.10137 0.10935 0.12340 0.13209 0.13486 0.13741 0.15645 0.16176 0.16420 0.17539 0.18191 0.18616 0.19898 0.20343 0.21235 0.21647 0.22383 0.23437 0.24291 0.25178 0.25738 0.27807 0.28244 0.31235 0.31535 0.34171 0.34429 0.36453 0.38456 0.40019 0.40526 0.41947 0.43052 0.44953 0.45128 0.49751 0.51454 0.52450 0.55072 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85940 0.94270 0.91687 0.94024 1.32155 1.14777 0.15768 0.46941 0.40188 1.15927 0.83125 0.82756 0.76302 0.91222 1.05579 1.11621 0.17793 0.31360 0.43437 1.15931 0.83120 0.83035 0.77501 0.97014 0.93956 1.16555 0.19521 0.20560 0.52575 1.17441 0.81394 0.73258 0.44439 0.84757 0.86403 0.85254 -0.06207 -0.04535 -0.06268 1.17435 0.81422 0.72700 0.65682 0.79425 0.94217 0.88051 0.07082 0.26845 0.16631 1.17435 0.81422 0.72898 0.65691 0.94922 0.80431 0.86579 0.24448 0.07844 0.16660 1.17445 0.81408 0.74209 0.65484 0.80121 0.92753 0.84580 0.04369 0.22432 0.13727 1.17425 0.81427 0.72173 0.72300 0.92947 0.88160 0.89715 0.26254 0.18724 0.20191 1.17437 0.81433 0.74810 0.65847 0.75460 0.95170 0.92192 0.08411 0.20266 0.18825 0.51532 0.29866 0.51119 0.24305 0.51488 0.27112 0.51131 0.24994 0.51347 0.26845 0.51497 0.30118 0.51041 0.26298 0.51150 0.29234 0.50853 0.24874 0.50354 0.22097 0.50356 0.22799 0.50487 0.22785 0.50018 0.21993 0.51258 0.28596 0.51258 0.28848 0.51431 0.25590 Mulliken charges: 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 O N N C C C C C C H H H H H H H H H H H H H H H H -0.289880 -0.591229 -0.597675 0.440634 -0.494907 -0.483292 -0.365259 -0.793155 -0.498508 0.186018 0.245766 0.214001 0.238743 0.218081 0.183852 0.226605 0.196160 0.242732 0.275488 0.268451 0.267277 0.279892 0.201468 0.198947 0.229790 0.00000 1.21198915e-01 2.07983567e-01 -5.05868807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3081 0.5286 -1.2858 1.4239 -49.0411 -52.8358 -58.7906 -2.1075 -0.4834 -1.7606 4.5147 0.7200 -5.2348 -2.1075 -0.4834 -1.7606 10.7076 -9.2840 4.4000 -2.8104 6.8080 -13.1222 2.0542 2.1348 4.5680 0.5703 -1035.2547 -416.1695 -279.3289 11.4128 43.4812 45.7152 -14.4149 6.3519 -0.4729 -258.3480 -240.6432 -136.8974 1.4943 -7.3661 14.1768 0 -422.3675708 9.223E-9 1.769E-5 3.3566,0.5353338,-3.8919338,-1.5668613,-0.3594148,-1.3089516 C01[X(C6H16N2O1)] 0.1211989 0.2079836 -0.5058688 @ -0.000016328 0.000016746 0.000035034 -0.000006828 -0.000014191 -0.000001022 0.000030018 -0.000026517 -0.000037053 -0.000018082 -0.000043705 -0.000007509 0.000010162 0.000006289 0.000008787 -0.000017525 0.000085736 0.000043138 -0.000002070 -0.000008874 -0.000023428 0.000007448 0.000000152 -0.000003204 0.000034952 -0.000015950 -0.000037882 0.000001101 -0.000009470 -0.000003275 0.000000247 -0.000001262 -0.000000155 -0.000003920 -0.000012027 -0.000023253 -0.000007265 0.000015417 0.000016256 0.000007240 -0.000001207 0.000000136 -0.000008884 -0.000003759 0.000005202 0.000002287 0.000006860 -0.000002755 0.000001879 0.000002685 -0.000004099 0.000000265 0.000006705 -0.000001734 0.000005768 0.000015085 0.000012546 -0.000005232 -0.000000310 -0.000006672 -0.000002070 0.000004243 0.000014445 -0.000000588 -0.000009771 0.000008352 -0.000001040 -0.000008883 0.000004512 -0.000010301 -0.000001396 0.000006673 -0.000001232 -0.000002596 -0.000003040 116.077 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000163970 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10485.inp" -scrdir="/scratch/" chk=000163970-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 000163970 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000524 0.000096 0.019438 0.007462 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.869102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.9648159277 122 280 122 37 37 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 25 25 25 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 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.970013 0.000000 3.110755 3.873541 0.000000 2.457062 2.522834 2.520130 0.000000 3.789226 1.475509 3.104556 1.559032 0.000000 2.839302 3.074028 1.480041 1.558725 2.537646 0.000000 1.472558 3.825268 2.872661 1.543127 2.490503 2.549760 0.000000 3.040009 2.958049 3.844264 1.547062 2.566835 2.528153 2.532137 0.000000 1.459272 6.225288 4.236615 3.776185 4.918512 4.244434 2.431227 4.310258 0.000000 4.032997 2.172493 3.991497 2.191018 1.118477 3.493145 2.595200 2.917958 4.930927 0.000000 4.004804 2.102007 2.644680 2.154223 1.106635 2.639499 2.754464 3.488309 5.039508 1.795514 0.000000 2.689799 3.944460 2.167523 2.180682 3.478896 1.111410 2.940317 2.600862 4.094217 4.335018 3.713675 0.000000 3.911158 2.582661 2.115926 2.149082 2.612495 1.105818 3.461539 2.838382 5.331131 3.695682 2.746792 1.796060 0.000000 2.118649 4.060683 2.639737 2.188517 2.622441 2.878928 1.112115 3.494210 2.727927 2.717335 2.436915 3.484989 3.751194 0.000000 2.123841 4.132110 3.960487 2.192767 2.825498 3.515176 1.114251 2.697846 2.643411 2.483483 3.294983 3.859862 4.314589 1.808931 0.000000 3.968769 2.724728 4.149366 2.197112 2.898699 2.703701 3.497377 1.105448 5.316019 3.443353 3.815868 2.748868 2.587626 4.352912 3.759388 0.000000 3.571571 3.165908 4.703238 2.206962 2.767211 3.505548 2.853501 1.108270 4.614744 2.693871 3.809675 3.682475 3.781565 3.802227 2.570595 1.794173 0.000000 2.661930 4.020366 4.106230 2.188470 3.520202 2.838140 2.719281 1.104497 3.856937 3.845771 4.321349 2.479609 3.357372 3.786400 2.907455 1.790455 1.789954 0.000000 5.789955 1.022541 4.308938 3.395736 2.115672 3.775743 4.585308 3.977042 6.999580 2.685561 2.322660 4.731364 3.176808 4.620572 4.904784 3.712124 4.142573 5.033236 0.000000 5.328125 1.023395 4.694084 2.924928 2.118180 3.681082 4.223243 2.827864 6.569299 2.470164 2.986848 4.371871 3.207946 4.651022 4.326549 2.454140 2.790570 3.913148 1.697736 0.000000 4.071736 4.280274 1.023878 3.387343 3.783487 2.115765 3.892122 4.622062 5.167260 4.755986 3.212030 2.691750 2.329308 3.607212 4.971857 4.737282 5.531041 4.902004 4.554791 5.156793 0.000000 2.623436 4.720649 1.026010 2.928616 3.758054 2.092690 2.778645 4.189092 3.534291 4.482850 3.337561 2.397604 2.971039 2.495996 3.879903 4.670399 5.023538 4.225200 5.221439 5.478948 1.697245 0.000000 2.133599 6.443625 5.069596 4.105446 5.136958 4.895171 2.726307 4.397936 1.111602 4.924776 5.408501 4.784856 5.926850 3.158011 2.458412 5.473515 4.439528 3.958774 7.246432 6.651526 6.050291 4.486178 0.000000 2.136767 6.465959 4.197808 4.162917 5.068647 4.557314 2.718895 4.999020 1.111957 5.053391 4.964673 4.600340 5.637676 2.544214 3.005382 5.990924 5.295837 4.719373 7.120786 6.935646 5.078529 3.423474 1.803653 0.000000 2.064360 7.030795 4.725932 4.519829 5.806100 4.733466 3.357606 4.904504 1.101977 5.920088 5.929345 4.346989 5.824280 3.698973 3.649536 5.833102 5.313246 4.248410 7.837701 7.360405 5.561479 3.915370 1.805414 1.806242 0.000000 C6H16N2O 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 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3223302 0.9939786 0.8565203 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= 3741 NPrTT= 18382 LenC2= 3643 LenP2D= 12898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.52D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -422.137545486916 -422.190095187687 -0.052549700771 -422.362012970991 -0.171917783304 -422.363972958485 -0.001959987494 -422.367438439537 -0.003465481052 -422.367595705967 -0.000157266430 -422.367600465972 -0.000004760005 -422.367557622135 0.000042843837 -422.367557827617 -0.000000205482 -422.367557830999 -0.000000003382 -422.367557868911 -0.000000037912 -422.367557869348 -0.000000000438 -422.367557869438 -0.000000000090 -422.367557869443 -0.000000000005 -422.367557869441 0.000000000003 -422.367557869 15 4.202062189358e+02 -2.007391127874e+03 6.538525351406e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29226698. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29230245. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 7.20D+01 1.89D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 6.66D+00 4.03D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 7.97D-03 1.28D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 1.18D-06 1.03D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 4.19D-11 6.15D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 1.88D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 332 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.826 0.535 80.707 0.662 -1.683 73.784 133.362 1.875 123.078 1.123 -2.150 119.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.400S Mon Sep 4 20:51:06 2017 -18.75349 -13.96247 -13.95356 -9.93062 -9.92478 -9.90329 -9.89168 -9.89095 -9.86563 -0.92105 -0.79157 -0.77346 -0.70448 -0.62706 -0.59539 -0.57186 -0.55702 -0.46460 -0.44121 -0.42656 -0.41977 -0.40877 -0.39404 -0.38261 -0.37366 -0.36492 -0.34276 -0.32956 -0.32099 -0.30227 -0.28526 -0.27515 -0.26189 -0.25226 -0.19623 -0.16664 -0.15884 0.04617 0.07457 0.09213 0.10137 0.10935 0.12340 0.13209 0.13485 0.13741 0.15644 0.16176 0.16421 0.17539 0.18192 0.18615 0.19897 0.20344 0.21235 0.21647 0.22382 0.23436 0.24291 0.25178 0.25739 0.27807 0.28245 0.31237 0.31534 0.34172 0.34430 0.36455 0.38457 0.40020 0.40528 0.41948 0.43052 0.44953 0.45132 0.49753 0.51453 0.52450 0.55071 0.55884 0.60197 0.61307 0.65333 0.72210 0.74924 0.80455 0.82940 0.87023 0.88563 0.89973 0.96148 0.96896 0.97586 0.98545 0.99772 1.00777 1.02586 1.04592 1.07016 1.08238 1.10782 1.12575 1.14146 1.18060 1.20486 1.21893 1.24632 1.29778 1.32758 1.36131 1.46026 1.49157 1.75988 22.48888 22.53398 22.62717 22.64699 22.65858 22.70848 31.48518 31.49539 41.54208 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 21 22 23 24 25 O N N C C C C C C H H H H H H H H H H H H H H H H -0.289906 -0.591252 -0.597728 0.440605 -0.495001 -0.483149 -0.365326 -0.792852 -0.498534 0.186058 0.245798 0.213943 0.238754 0.218147 0.183847 0.226547 0.196067 0.242636 0.275501 0.268470 0.267278 0.279902 0.201460 0.198960 0.229775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.289906 -0.047281 -0.050548 0.440605 -0.063145 -0.030451 0.036668 -0.127603 0.131661 0.00000 -9.67504270e-02 -2.18612695e-01 -5.06749670e-01 9.58255608e+01 5.34599153e-01 8.07065436e+01 6.62449635e-01 -1.68324002e+00 7.37844249e+01 -15.9763 -12.3432 0.0007 0.0009 0.0009 10.7090 64.1950 85.0628 106.9980 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 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