Gaussian 09 GINC-KIMIK2063 CBGUSER 000215889 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9464.inp" -scrdir="/scratch/" chk=000215889.chk nprocshared=4 mem=3GB #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 000215889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 R25 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 8 9 4 8 9 20 21 6 7 8 15 9 16 17 10 11 12 18 13 19 14 22 14 23 24 1.2036 1.1974 1.4115 1.4358 1.4436 1.0285 1.0286 1.5448 1.5081 1.5336 1.1204 1.5222 1.11 1.1071 1.4017 1.4038 1.3985 1.0887 1.3966 1.0892 1.3978 1.0895 1.3992 1.0896 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 3 20 6 6 6 7 7 8 5 5 5 9 9 16 5 5 10 1 1 3 2 2 3 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 20 21 21 7 8 15 8 15 15 9 16 17 16 17 17 10 11 11 3 5 5 3 6 6 12 18 18 13 19 19 14 22 22 14 23 23 13 24 24 125.2523 120.7664 113.9782 109.4294 109.4549 106.8229 112.6992 105.2839 109.8672 111.022 110.1382 107.615 107.7608 112.1567 111.8428 109.9785 110.0531 105.0522 119.6754 120.4728 119.8515 122.7489 130.1549 107.0833 126.1727 128.0073 105.8198 119.9063 120.4741 119.619 119.9486 120.2541 119.7967 120.2331 119.7595 120.0071 120.1962 119.837 119.9667 119.864 120.1006 120.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 9 9 4 4 9 9 4 4 8 8 7 7 7 8 8 8 15 15 15 6 6 8 8 15 15 6 6 7 7 15 15 5 5 16 16 17 17 5 5 11 11 5 5 10 10 7 7 18 18 7 7 19 19 10 10 22 22 11 11 23 23 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 21 20 21 1 5 1 5 2 6 2 6 9 16 17 9 16 17 9 16 17 10 11 10 11 10 11 1 3 1 3 1 3 2 3 2 3 2 3 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -58.4458 58.3024 122.249 -121.0028 -1.7614 179.422 177.5852 -1.2314 -0.9899 178.8494 179.6311 -0.5296 118.4103 -2.775 -120.5059 -2.7482 -123.9335 118.3356 -118.3627 120.4521 2.7212 119.4379 -60.3482 -122.7315 57.4824 -3.6382 176.5757 -176.2817 2.416 61.4704 -119.8319 -59.1267 119.571 -178.1025 2.0621 -55.5671 124.5976 59.7017 -120.1337 -179.5913 0.7144 0.1961 -179.4981 179.6445 -0.639 -0.1412 179.5753 -0.0886 -179.9117 179.6083 -0.2148 -0.0217 179.8322 -179.7396 0.1143 -0.0744 -179.8844 179.7483 -0.0617 0.1296 179.9398 -179.7241 0.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5091 LenP2D= 17782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.05D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00131 0.00312 0.00778 0.01404 0.01621 0.02053 0.02096 0.02098 0.02108 0.02112 0.02118 0.02121 0.02140 0.02158 0.02563 0.03139 0.04117 0.04607 0.04965 0.05413 0.06625 0.08489 0.09778 0.12984 0.15366 0.15965 0.16000 0.16008 0.16025 0.16069 0.16345 0.19144 0.21334 0.22007 0.22046 0.22989 0.23831 0.24274 0.25911 0.26778 0.27875 0.28487 0.29221 0.31792 0.32479 0.32861 0.32982 0.34702 0.34865 0.34906 0.34971 0.35026 0.36732 0.38276 0.41726 0.41937 0.43024 0.43531 0.45476 0.46051 0.46294 0.47042 0.53388 0.83501 1.02798 RFO step: Lambda=-2.53107360D-08. 1 2 0.00044508 0.00000009 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.37444 2.37738 2.64528 2.66265 2.66252 1.93533 1.93537 2.95520 2.88733 2.91654 2.08995 2.88390 2.08581 2.08470 2.67420 2.68149 2.67154 2.07310 2.66618 2.07463 2.66996 2.07041 2.67395 2.07052 2.07030 2.13723 2.13787 2.00779 1.95080 1.95074 2.07492 1.99979 1.82315 1.91585 1.96919 1.88896 1.86175 1.85428 1.95033 1.96627 1.90824 1.91400 1.87055 2.10183 2.10489 2.07638 2.14748 2.26320 1.87216 2.14932 2.26893 1.86492 2.10525 2.08732 2.09060 2.10352 2.09317 2.08642 2.09589 2.09168 2.09560 2.09747 2.09180 2.09390 2.08783 2.09800 2.09734 0.39670 2.77072 -2.77258 -0.39855 -0.08660 3.08089 3.08076 -0.03492 0.09557 -3.05127 -3.07181 0.06454 2.20830 0.12833 -1.97883 0.04495 -2.03503 2.14100 -1.94555 2.25766 0.15050 2.04361 -1.08304 -2.15622 1.00032 -0.10031 3.05623 -3.12265 -0.00927 0.97764 -2.19217 -1.09419 2.01919 3.07057 -0.06529 -1.10528 2.04205 0.94092 -2.19495 -3.11910 0.02691 0.00779 -3.12939 3.12101 -0.03330 -0.00585 3.12302 -0.00363 3.14138 3.13354 -0.00463 -0.00025 3.13545 -3.12917 0.00653 -0.00256 -3.13849 3.13561 -0.00032 0.00448 3.14041 -3.13121 0.00472 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00002 0.00003 -0.00002 0.00003 0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00018 -0.00017 -0.00001 -0.00003 -0.00004 0.00004 -0.00016 0.00002 0.00011 0.00010 -0.00002 -0.00004 -0.00004 -0.00004 0.00005 -0.00001 -0.00003 0.00007 0.00014 -0.00014 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00013 0.00018 0.00016 0.00025 0.00006 -0.00002 -0.00021 -0.00017 -0.00017 0.00011 0.00011 -0.00011 -0.00005 -0.00015 -0.00016 -0.00010 -0.00019 -0.00017 -0.00012 -0.00021 -0.00053 -0.00051 -0.00054 -0.00052 -0.00054 -0.00052 0.00001 0.00022 0.00014 0.00034 0.00013 0.00033 0.00004 0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00006 -0.00007 0.00003 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00011 0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 0.00005 0.00002 -0.00002 -0.00006 0.00000 0.00002 -0.00003 -0.00005 0.00004 -0.00003 0.00008 -0.00001 0.00010 -0.00012 0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00046 -0.00042 -0.00049 -0.00045 0.00002 -0.00004 0.00005 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00007 0.00002 0.00004 -0.00003 0.00006 0.00008 -0.00005 0.00003 0.00005 0.00006 0.00013 0.00007 0.00014 0.00006 0.00013 -0.00004 0.00002 -0.00007 -0.00001 -0.00005 0.00001 -0.00001 0.00003 -0.00010 -0.00007 -0.00009 -0.00005 -0.00003 0.00011 -0.00010 0.00004 0.00006 0.00000 0.00012 0.00007 0.00002 0.00002 -0.00012 -0.00012 -0.00006 -0.00008 -0.00001 -0.00002 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00012 0.00004 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00014 -0.00016 0.00003 -0.00002 -0.00001 0.00004 -0.00012 0.00005 0.00008 0.00004 -0.00002 -0.00002 -0.00007 -0.00009 0.00009 -0.00004 0.00005 0.00006 0.00024 -0.00026 0.00001 0.00005 -0.00002 -0.00003 -0.00009 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00058 -0.00055 -0.00031 -0.00029 0.00028 0.00003 0.00003 -0.00022 -0.00012 -0.00015 0.00013 0.00010 -0.00018 -0.00004 -0.00011 -0.00018 -0.00004 -0.00011 -0.00023 -0.00009 -0.00016 -0.00047 -0.00038 -0.00047 -0.00038 -0.00048 -0.00039 -0.00004 0.00024 0.00006 0.00033 0.00007 0.00035 0.00003 0.00007 -0.00014 -0.00010 -0.00006 -0.00002 0.00002 0.00004 -0.00008 -0.00006 0.00002 -0.00004 0.00011 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00008 -0.00007 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00002 0.00005 0.00000 0.00004 2.37444 2.37737 2.64530 2.66254 2.66256 1.93535 1.93538 2.95522 2.88735 2.91658 2.08994 2.88392 2.08579 2.08468 2.67416 2.68152 2.67157 2.07310 2.66616 2.07466 2.66993 2.07041 2.67398 2.07052 2.07030 2.13737 2.13771 2.00781 1.95078 1.95073 2.07496 1.99967 1.82319 1.91594 1.96922 1.88894 1.86174 1.85422 1.95024 1.96635 1.90820 1.91406 1.87061 2.10207 2.10463 2.07639 2.14753 2.26319 1.87213 2.14923 2.26899 1.86494 2.10524 2.08732 2.09062 2.10352 2.09314 2.08646 2.09590 2.09170 2.09558 2.09746 2.09181 2.09390 2.08783 2.09798 2.09736 0.39612 2.77017 -2.77289 -0.39884 -0.08633 3.08092 3.08080 -0.03514 0.09545 -3.05142 -3.07168 0.06464 2.20812 0.12829 -1.97894 0.04476 -2.03507 2.14089 -1.94578 2.25757 0.15035 2.04313 -1.08342 -2.15670 0.99994 -0.10079 3.05585 -3.12268 -0.00903 0.97770 -2.19183 -1.09412 2.01954 3.07060 -0.06522 -1.10541 2.04195 0.94086 -2.19497 -3.11907 0.02695 0.00772 -3.12945 3.12102 -0.03334 -0.00574 3.12308 -0.00362 3.14136 3.13353 -0.00467 -0.00033 3.13539 -3.12920 0.00651 -0.00254 -3.13850 3.13565 -0.00031 0.00450 3.14047 -3.13121 0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.001724 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.536466e-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 R25 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 8 9 4 8 9 20 21 6 7 8 15 9 16 17 10 11 12 18 13 19 14 22 14 23 24 1.2565 1.2581 1.3998 1.409 1.4089 1.0241 1.0242 1.5638 1.5279 1.5434 1.106 1.5261 1.1038 1.1032 1.4151 1.419 1.4137 1.097 1.4109 1.0978 1.4129 1.0956 1.415 1.0957 1.0956 -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 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 4 4 8 3 3 20 6 6 6 7 7 8 5 5 5 9 9 16 5 5 10 1 1 3 2 2 3 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 20 21 21 7 8 15 8 15 15 9 16 17 16 17 17 10 11 11 3 5 5 3 6 6 12 18 18 13 19 19 14 22 22 14 23 23 13 24 24 122.454 122.491 115.0378 111.7726 111.7694 118.8844 114.5795 104.4587 109.7702 112.8261 108.2294 106.6706 106.2426 111.7455 112.6589 109.3339 109.6644 107.1745 120.4257 120.601 118.9678 123.0414 129.6719 107.2667 123.1469 130.0 106.8523 120.6218 119.5949 119.7828 120.5229 119.9301 119.5431 120.0859 119.8447 120.0692 120.1763 119.8513 119.9715 119.6237 120.2066 120.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D55 D56 D57 D58 D59 D60 D61 D62 8 8 9 9 4 4 9 9 4 4 8 8 7 7 7 8 8 8 15 15 15 6 6 8 8 15 15 6 6 7 7 15 15 5 5 16 16 17 17 5 5 11 11 5 5 10 10 7 7 18 18 7 7 19 19 10 10 22 22 11 11 23 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 20 21 20 21 1 5 1 5 2 6 2 6 9 16 17 9 16 17 9 16 17 10 11 10 11 10 11 1 3 1 3 1 3 2 3 2 3 2 3 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 22.7292 158.7508 -158.8571 -22.8355 -4.962 176.5223 176.5147 -2.0011 5.4757 -174.8246 -176.0015 3.6981 126.5263 7.3525 -113.3786 2.5753 -116.5985 122.6704 -111.4719 129.3544 8.6233 117.09 -62.0536 -123.5425 57.3139 -5.7473 175.1092 -178.9146 -0.5311 56.0147 -125.6018 -62.6924 115.691 175.9307 -3.741 -63.3277 117.0006 53.9105 -125.7612 -178.711 1.5416 0.4465 -179.3009 178.8205 -1.908 -0.3354 178.936 -0.2082 179.9876 179.5387 -0.2655 -0.0141 179.6483 -179.2883 0.3741 -0.1467 -179.8222 179.6571 -0.0184 0.2569 179.9325 -179.4051 -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|-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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631573 0.000000 2.319429 2.357578 0.000000 2.905168 2.882993 1.411547 0.000000 2.486153 3.644918 2.388902 3.761932 0.000000 3.631012 2.448513 2.366236 3.718518 1.544788 0.000000 3.117242 4.647187 3.466807 4.743745 1.508051 2.541369 0.000000 1.203599 3.558783 1.435773 2.528516 1.533551 2.446856 2.507036 0.000000 3.546898 1.197372 1.443616 2.482186 2.477477 1.522156 3.559435 2.414564 0.000000 3.968213 5.916371 4.738686 6.018475 2.516346 3.612440 1.401690 3.604411 4.826108 0.000000 3.615281 4.692831 3.682079 4.762654 2.528211 3.117517 1.403751 3.053544 3.770359 2.427763 0.000000 5.009277 6.981085 5.861770 7.074071 3.802655 4.778246 2.423863 4.763209 5.947754 1.398469 2.797671 0.000000 4.733806 5.981686 5.047202 6.043504 3.809418 4.416232 2.424531 4.360988 5.129820 2.798658 1.396578 2.420606 0.000000 5.333921 7.011472 5.991949 7.087686 4.309149 5.106912 2.801135 5.072251 6.076127 2.424441 2.423636 1.397756 1.399236 0.000000 2.827435 4.341672 3.120048 4.424360 1.120422 2.195023 2.166336 2.155705 3.220952 2.594062 3.449733 3.990678 4.590425 4.807420 0.000000 4.397935 2.797852 3.151105 4.434543 2.216236 1.109956 2.571787 3.247876 2.168750 3.598028 2.814924 4.530102 3.938487 4.671771 2.959771 0.000000 4.329334 2.818929 3.119226 4.396539 2.210138 1.107114 3.299669 3.203365 2.167566 4.086974 4.087489 5.315815 5.315407 5.835449 2.338136 1.759536 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85921 0.97620 0.82166 1.23530 1.10177 1.07459 0.40000 0.21138 0.33853 1.13246 0.85919 0.97957 0.81717 1.12426 1.25620 1.02821 0.27541 0.37118 0.29064 1.15932 0.83093 0.83576 0.68604 0.97954 0.96221 1.09850 0.20009 0.11267 0.35639 1.15948 0.83090 0.86003 0.79054 1.00255 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0.24530 2.6670 -0.1372 -1.1768 2.9184 -84.7874 -84.0813 -77.5669 -9.0553 8.5559 9.8426 -2.6422 -1.9361 4.5783 -9.0553 8.5559 9.8426 82.2097 -1.4649 1.7453 -17.4624 39.5463 -34.9390 15.7817 -2.4266 6.3187 -5.4801 -2735.9629 -555.1364 -458.8593 -96.0159 151.4369 -10.9146 59.1398 18.0747 51.4452 -549.9387 -529.0438 -185.4510 46.1744 5.6321 4.5647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664248 0.000000 2.344089 2.346537 0.000000 2.849800 2.853610 1.399820 0.000000 2.537077 3.708706 2.378707 3.728019 0.000000 3.693578 2.525840 2.358135 3.706679 1.563825 0.000000 3.166879 4.847214 3.538967 4.775084 1.527911 2.601502 0.000000 1.256501 3.560220 1.409015 2.462043 1.543366 2.456170 2.558532 0.000000 3.558295 1.258056 1.408947 2.462419 2.471755 1.526096 3.660301 2.377144 0.000000 4.047033 6.092857 4.805821 6.051126 2.554810 3.670585 1.415128 3.676279 4.907219 0.000000 3.655808 5.020121 3.828075 4.861504 2.560349 3.209428 1.418986 3.123368 3.970243 2.441551 0.000000 5.102635 7.230430 5.974683 7.152253 3.857847 4.858512 2.457494 4.861712 6.082369 1.413720 2.822600 0.000000 4.794255 6.349493 5.216594 6.173959 3.858794 4.517751 2.457173 4.454457 5.351738 2.821021 1.410884 2.444357 0.000000 5.421106 7.343479 6.148641 7.208571 4.370577 5.206882 2.842826 5.181261 6.270753 2.448969 2.449453 1.412884 1.414993 0.000000 2.864965 4.324042 3.059748 4.351103 1.105955 2.199705 2.148224 2.141127 3.152533 2.598568 3.448505 4.010214 4.604769 4.832050 0.000000 4.391080 2.898861 3.077041 4.334649 2.223246 1.103762 2.638049 3.196439 2.159308 3.708312 2.865103 4.660449 4.019866 4.790935 2.999190 0.000000 4.436424 2.854971 3.138695 4.434741 2.234226 1.103174 3.313124 3.247933 2.163104 4.083447 4.130599 5.320096 5.354671 5.860318 2.368077 1.776057 0.000000 4.252745 6.343657 5.080574 6.351538 2.754945 3.888273 2.177035 3.918462 5.162383 1.097040 3.436724 2.177800 3.918032 3.441151 2.333395 4.143287 4.045221 0.000000 3.566494 4.367496 3.287815 4.153376 2.768785 3.084652 2.184793 2.945518 3.447597 3.439086 1.097846 3.920357 2.173326 3.440799 3.824145 2.710181 4.136560 4.347575 0.000000 2.501937 3.808842 2.017885 1.024133 4.049862 4.360521 5.052754 2.581187 3.295337 6.219918 5.222009 7.313330 6.481395 7.430165 4.530537 5.072945 5.060511 6.456627 4.622797 0.000000 3.805653 2.505368 2.017863 1.024152 4.378335 4.033446 5.533660 3.294877 2.582105 6.821631 5.633639 7.962967 6.967963 8.029992 4.949585 4.649684 4.610193 7.076299 4.874704 1.763813 0.000000 5.933280 8.188824 6.937001 8.129409 4.730934 5.748268 3.447005 5.768926 7.035827 2.177290 3.918202 1.095615 3.439027 2.178950 4.686704 5.590279 6.077500 2.503872 5.015949 8.240231 8.941494 0.000000 5.456608 6.769452 5.749331 6.551474 4.733898 5.233606 3.447659 5.151995 5.888877 3.916665 2.174859 3.438075 1.095674 2.179849 5.575673 4.625487 6.134242 5.013658 2.497593 6.892247 7.318338 4.346010 0.000000 6.415388 8.364810 7.201403 8.216481 5.466122 6.266492 3.938381 6.243355 7.323119 3.442797 3.442322 2.180375 2.181871 1.095556 5.906254 5.782305 6.904186 4.346865 4.344497 8.423228 9.046485 2.513033 2.512935 0.000000 1.4848118 0.4040612 0.3797877 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5071 LenP2D= 17671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.80D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.861417340775 -645.622477684504 0.238939656271 -646.096397650879 -0.473919966375 -646.169053192558 -0.072655541678 -646.173692523928 -0.004639331371 -646.175143175693 -0.001450651765 -646.175215377570 -0.000072201877 -646.175229773304 -0.000014395734 -646.175231635062 -0.000001861757 -646.175237538784 -0.000005903723 -646.175237566918 -0.000000028134 -646.175237778059 -0.000000211141 -646.175237878249 -0.000000100190 -646.175237902625 -0.000000024376 -646.175237904184 -0.000000001559 -646.175237904201 -0.000000000017 -646.175237904248 -0.000000000047 -646.175237904245 0.000000000004 -646.175237904 18 6.437529905692e+02 -3.212811822327e+03 1.070325466252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04928647e+00 -5.39904331e-02 -4.63004566e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014861657 0.065777588 -0.028020303 -0.053344986 -0.031221056 0.041274875 0.003672078 -0.012912239 0.002554736 0.003216118 0.010247811 -0.004741830 -0.002685819 -0.004016233 -0.010304963 0.003896827 -0.012494260 0.000056087 -0.003147951 -0.000220270 -0.009699597 -0.025642125 -0.059512827 0.027290500 0.048537890 0.034195029 -0.040054301 0.001311208 -0.000672807 -0.003405762 -0.003236566 0.000736502 0.003247625 0.008844034 -0.001844933 -0.006470968 0.000109803 0.002614423 0.010325723 0.009939751 0.001285550 0.004055590 0.001077380 0.004238837 0.008960365 -0.002959945 0.003474861 -0.001331058 -0.002677071 0.002182581 0.001137099 -0.001869058 -0.001179503 -0.004689427 -0.004457261 0.000826772 0.003254051 0.001284218 0.000288309 0.007037639 -0.005191619 -0.002928237 -0.003926309 0.003625884 -0.000632334 -0.002223957 0.000638144 0.001187249 0.003972840 0.004197407 0.000579187 0.001701344 0.065777588 0.017638914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.189219821723 -646.189285203742 -0.000065382018 -646.189285192847 0.000000010895 -646.189308063155 -0.000022870308 -646.189307970003 0.000000093152 -646.189308283527 -0.000000313524 -646.189308332881 -0.000000049354 -646.189308373351 -0.000000040470 -646.189308374068 -0.000000000717 -646.189308374136 -0.000000000067 -646.189308374151 -0.000000000016 -646.189308374141 0.000000000010 -646.189308374 12 6.431461654740e+02 -3.192964261049e+03 1.060722847083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.768308 -18.767878 -14.100795 -14.046186 -10.028150 -10.026674 -9.946904 -9.934242 -9.930928 -9.915988 -9.915671 -9.915571 -9.915324 -9.914715 -1.006736 -0.969998 -0.926365 -0.819717 -0.786936 -0.729476 -0.684603 -0.681228 -0.644277 -0.596533 -0.560351 -0.556303 -0.532860 -0.480365 -0.475010 -0.458527 -0.446906 -0.419706 -0.417209 -0.403829 -0.392870 -0.389682 -0.383040 -0.377175 -0.369228 -0.364846 -0.329583 -0.325495 -0.310722 -0.305600 -0.297803 -0.252889 -0.235579 -0.228053 -0.224934 -0.198537 -0.078808 -0.050677 -0.047119 -0.020186 0.043018 0.073760 0.077353 0.083847 0.093953 0.098870 0.111660 0.119287 0.124418 0.133178 0.135599 0.147682 0.154028 0.155768 0.176466 0.198545 0.200843 0.212226 0.220518 0.230687 0.243293 0.254359 0.262920 0.276370 0.286626 0.291613 0.310157 0.318156 0.328160 0.332486 0.340958 0.344068 0.347337 0.354745 0.363268 0.373440 0.390008 0.395809 0.401300 0.416970 0.421326 0.431897 0.439948 0.447850 0.460277 0.471973 0.477376 0.483570 0.493143 0.517664 0.535772 0.554312 0.560804 0.602229 0.612878 0.615079 0.623586 0.651365 0.682241 0.696148 0.719315 0.734992 0.738563 0.768662 0.777810 0.791207 0.848825 0.862013 0.879356 0.897120 0.908827 0.912484 0.928559 0.947106 0.971847 0.978884 1.000886 1.021504 1.033894 1.066459 1.086211 1.124559 1.158032 1.216593 1.241141 1.305450 1.337474 1.364035 1.424610 1.482250 1.652778 1.698172 22.279676 22.390264 22.469638 22.530634 22.548018 22.598148 22.639181 22.667066 22.683212 22.767560 31.385302 31.431626 41.523673 41.538100 29.117487 29.117230 22.044009 22.049196 15.957157 15.956212 15.955905 15.955254 15.955514 15.954682 15.955529 15.955606 15.955065 15.956304 2.180036 2.641640 2.524438 1.698158 1.548421 1.669200 1.606968 1.670356 1.882665 1.552625 1.508366 1.493488 1.531089 1.142300 1.350395 1.371902 1.563269 1.445401 1.389116 1.756324 1.494187 1.624292 1.220919 1.462295 1.931742 1.826387 1.068127 1.542221 1.442203 1.511037 1.984197 2.099740 1.140769 1.542677 2.302908 1.968077 2.203685 1.420134 1.457208 2.157267 1.907083 1.416451 1.623821 1.386787 1.276722 1.533402 1.482662 1.356192 1.228713 1.392912 1.407344 1.496959 1.895383 1.610355 1.655443 1.173054 1.132763 1.522927 1.472056 1.259312 1.324743 2.120988 1.380178 1.416746 1.587333 1.665253 1.628629 1.917686 1.744622 1.847239 1.858312 1.755575 1.658996 2.131177 1.714295 1.563669 1.861730 1.789898 1.889934 1.825770 2.086085 1.651568 2.089105 2.155625 2.215239 1.955693 2.585936 2.670807 2.823134 2.091003 2.038105 2.169152 2.242967 2.289232 2.349221 2.171379 2.917821 1.986144 2.182360 2.374714 2.479599 2.147369 2.683603 2.569920 2.593296 2.626081 2.582901 2.692792 2.720241 2.851503 2.846340 2.893128 2.825715 2.996835 3.078589 2.971073 2.912723 2.850122 3.051705 2.865202 2.891003 2.640166 2.630451 2.966090 2.794974 3.094260 2.854053 3.793394 2.945652 3.059712 5.098943 5.097335 57.410710 57.404052 57.405748 57.409058 57.406066 57.400898 57.394707 57.388439 57.390919 57.382520 80.094523 80.055470 105.844457 105.843296 6.431461654740D+02 PT3917.900S 2017-11-23T07:30:03.000+01:00 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.151069 -0.134279 -0.221460 -0.475244 -0.370837 -0.562170 0.549220 0.117051 0.192630 -0.460000 -0.370842 -0.216679 -0.233804 -0.248221 0.259897 0.274610 0.265119 0.237743 0.236519 0.305116 0.305337 0.233071 0.232144 0.236149 0.00000 -10.02667 -9.94690 -9.93424 -9.93093 -9.91599 -9.91567 -9.91557 -9.91532 -9.91471 -1.00674 -0.97000 -0.92637 -0.81972 -0.78694 -0.72948 -0.68460 -0.68123 -0.64428 -0.59653 -0.56035 -0.55630 -0.53286 -0.48037 -0.47501 -0.45853 -0.44691 -0.41971 -0.41721 -0.40383 -0.39287 -0.38968 -0.38304 -0.37717 -0.36923 -0.36485 -0.32958 -0.32550 -0.31072 -0.30560 -0.29780 -0.25289 -0.23558 -0.22805 -0.22493 -0.19854 -0.07881 -0.05068 -0.04712 -0.02019 0.04302 0.07376 0.07735 0.08385 0.09395 0.09887 0.11166 0.11929 0.12442 0.13318 0.13560 0.14768 0.15403 0.15577 0.17647 0.19854 0.20084 0.21223 0.22052 0.23069 0.24329 0.25436 0.26292 0.27637 0.28663 0.29161 0.31016 0.31816 0.32816 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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0.99177 0.97558 1.09499 0.14405 0.09067 0.33927 1.15926 0.83123 0.83870 0.77303 0.92816 0.94025 1.20585 0.16936 0.16618 0.49157 1.17426 0.81398 0.71888 0.68414 0.88254 0.84060 0.92776 0.05256 0.05463 0.22126 1.17423 0.81416 0.72470 0.66886 0.86003 0.90709 0.92398 0.10235 0.15687 0.21496 1.17440 0.81399 0.75643 0.38608 0.88683 0.78918 0.90472 -0.17170 0.16810 -0.24968 1.17454 0.81404 0.78965 0.25227 0.82309 0.89407 0.76438 0.10590 0.07944 0.14216 1.17454 0.81417 0.79407 0.22326 0.88853 0.82385 0.77030 0.09424 0.08245 0.14395 1.17439 0.81404 0.75247 0.56163 0.91740 0.77373 0.92112 0.07696 0.25091 0.20740 1.17437 0.81403 0.75071 0.55941 0.93400 0.77554 0.90735 0.13250 0.22769 0.09144 1.17442 0.81415 0.75633 0.52164 0.92936 0.76274 0.91125 0.09315 0.22638 0.02573 1.17442 0.81414 0.75634 0.52706 0.91307 0.76339 0.92723 -0.03514 0.23596 0.15161 1.17442 0.81417 0.75595 0.53563 0.93553 0.76357 0.90229 0.11709 0.22677 0.01780 0.51131 0.22702 0.50546 0.21594 0.50755 0.22785 0.51614 0.25410 0.51498 0.25162 0.48720 0.19042 0.48724 0.19071 0.51580 0.25488 0.51557 0.25545 0.51548 0.25248 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.213822 -0.229789 -0.127025 -0.503585 -0.370617 -0.547235 0.541664 0.160484 0.190636 -0.450050 -0.367034 -0.215150 -0.228084 -0.243210 0.261672 0.278603 0.264605 0.229757 0.233401 0.322382 0.322050 0.229326 0.228980 0.232041 0.00000 4.73216984e-01 -4.51581370e-01 -4.63400745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2028 -1.1478 -1.1778 2.0375 -74.5366 -89.1915 -78.3813 -9.0330 6.8653 6.7766 6.1665 -8.4884 2.3218 -9.0330 6.8653 6.7766 25.3362 -16.8846 3.5261 -8.8446 45.5541 -19.5914 16.7827 -9.2702 0.2689 1.5147 -2615.3501 -583.1384 -429.2890 -161.8411 53.3502 9.9061 35.3823 -7.6278 40.7608 -615.6062 -553.5301 -189.1560 39.5982 13.6042 21.2779 0 -646.1893084 3.532E-9 1.699E-5 4.5846761,-6.3109089,1.7262328,-6.7158272,5.1041936,5.0382684 C01 [X(C10H10N2O2)] 0.473217 -0.4515814 -0.4634007 @ 0.000007993 0.000003331 0.000013691 -0.000000982 0.000014384 -0.000011732 0.000053245 0.000033095 -0.000017258 -0.000016286 -0.000016009 0.000008824 -0.000013604 0.000012828 0.000029908 -0.000003268 -0.000021385 -0.000018796 0.000037657 -0.000018150 -0.000065399 -0.000055731 -0.000000398 0.000003040 0.000001527 -0.000026773 0.000006778 -0.000012314 0.000006386 0.000020583 -0.000001143 -0.000005470 0.000016854 0.000012497 0.000013172 0.000018968 -0.000020664 -0.000000909 0.000004932 0.000006679 -0.000006810 -0.000013999 0.000007597 0.000011849 0.000001052 0.000002209 0.000004393 -0.000008310 0.000005667 0.000003863 -0.000004982 0.000002316 0.000009662 0.000000425 -0.000014337 -0.000007456 0.000003318 0.000003995 0.000004982 0.000002976 -0.000003095 -0.000007239 -0.000000772 0.000003478 0.000005372 0.000004111 -0.000003306 -0.000008109 0.000002816 -0.000000129 -0.000004609 0.000002971 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000215889 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10683.inp" -scrdir="/scratch/" chk=000215889-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000103 0.000030 0.016654 0.005262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187053e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.9059011833 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664249 0.000000 2.344089 2.346538 0.000000 2.849801 2.853611 1.399820 0.000000 2.537077 3.708707 2.378707 3.728019 0.000000 3.693578 2.525841 2.358136 3.706680 1.563825 0.000000 3.166879 4.847214 3.538967 4.775084 1.527910 2.601502 0.000000 1.256502 3.560220 1.409015 2.462043 1.543365 2.456170 2.558532 0.000000 3.558295 1.258057 1.408947 2.462419 2.471755 1.526096 3.660301 2.377143 0.000000 4.047033 6.092858 4.805821 6.051127 2.554810 3.670585 1.415128 3.676279 4.907220 0.000000 3.655808 5.020121 3.828075 4.861504 2.560349 3.209427 1.418986 3.123368 3.970242 2.441552 0.000000 5.102634 7.230431 5.974683 7.152253 3.857846 4.858511 2.457494 4.861711 6.082368 1.413720 2.822600 0.000000 4.794255 6.349494 5.216593 6.173959 3.858794 4.517751 2.457173 4.454457 5.351737 2.821021 1.410883 2.444358 0.000000 5.421106 7.343479 6.148640 7.208572 4.370576 5.206881 2.842826 5.181261 6.270753 2.448969 2.449453 1.412884 1.414993 0.000000 2.864965 4.324043 3.059748 4.351104 1.105955 2.199704 2.148223 2.141126 3.152532 2.598569 3.448505 4.010214 4.604769 4.832049 0.000000 4.391080 2.898861 3.077041 4.334649 2.223246 1.103762 2.638049 3.196439 2.159308 3.708312 2.865103 4.660450 4.019866 4.790935 2.999190 0.000000 4.436424 2.854971 3.138695 4.434741 2.234226 1.103173 3.313124 3.247933 2.163105 4.083447 4.130599 5.320095 5.354671 5.860318 2.368077 1.776057 0.000000 4.252744 6.343657 5.080574 6.351538 2.754946 3.888272 2.177035 3.918461 5.162383 1.097039 3.436724 2.177799 3.918031 3.441150 2.333395 4.143287 4.045221 0.000000 3.566494 4.367497 3.287815 4.153376 2.768785 3.084653 2.184793 2.945518 3.447596 3.439086 1.097846 3.920356 2.173326 3.440798 3.824145 2.710182 4.136560 4.347574 0.000000 2.501938 3.808842 2.017884 1.024132 4.049862 4.360521 5.052754 2.581187 3.295337 6.219918 5.222009 7.313330 6.481395 7.430165 4.530537 5.072945 5.060511 6.456627 4.622797 0.000000 3.805653 2.505369 2.017863 1.024152 4.378336 4.033447 5.533660 3.294877 2.582105 6.821632 5.633639 7.962967 6.967963 8.029992 4.949585 4.649685 4.610193 7.076299 4.874705 1.763813 0.000000 5.933279 8.188824 6.937001 8.129409 4.730933 5.748268 3.447005 5.768926 7.035826 2.177289 3.918202 1.095615 3.439027 2.178950 4.686703 5.590279 6.077499 2.503871 5.015948 8.240231 8.941494 0.000000 5.456609 6.769452 5.749332 6.551475 4.733899 5.233607 3.447660 5.151996 5.888877 3.916666 2.174859 3.438075 1.095675 2.179850 5.575673 4.625487 6.134242 5.013658 2.497593 6.892247 7.318339 4.346010 0.000000 6.415388 8.364810 7.201403 8.216482 5.466122 6.266491 3.938382 6.243356 7.323119 3.442796 3.442322 2.180376 2.181872 1.095557 5.906254 5.782305 6.904186 4.346865 4.344497 8.423229 9.046485 2.513033 2.512935 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,9,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s5;s2s3s6;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4848115 0.4040612 0.3797876 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= 5460 NPrTT= 28290 LenC2= 5071 LenP2D= 17671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.80D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.873118374442 -645.539488073303 0.333630301139 -645.989251380764 -0.449763307461 -646.184541338398 -0.195289957634 -646.185954542678 -0.001413204280 -646.189046250731 -0.003091708053 -646.189115428781 -0.000069178050 -646.189166741621 -0.000051312840 -646.189176632169 -0.000009890548 -646.189177572167 -0.000000939998 -646.189316074778 -0.000138502611 -646.189316189017 -0.000000114239 -646.189316221875 -0.000000032858 -646.189316311669 -0.000000089794 -646.189316322265 -0.000000010595 -646.189316323033 -0.000000000768 -646.189316323107 -0.000000000074 -646.189316323115 -0.000000000008 -646.189316323 18 6.431461913877e+02 -3.192964329162e+03 1.060722920268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 2.99D+02 9.33D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 9.07D+01 2.02D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 3.60D-01 6.80D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.54D-04 1.48D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 4.04D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 3.45D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.02D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.88D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.063 7.581 100.441 -9.079 -0.694 105.451 290.945 44.130 217.155 -27.692 -12.001 213.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.800S 2017-11-23T07:34:18.000+01:00 -18.76831 -18.76787 -14.10080 -14.04619 -10.02816 -10.02667 -9.94691 -9.93425 -9.93092 -9.91598 -9.91566 -9.91557 -9.91531 -9.91471 -1.00674 -0.97000 -0.92637 -0.81972 -0.78693 -0.72948 -0.68460 -0.68123 -0.64428 -0.59653 -0.56035 -0.55630 -0.53286 -0.48036 -0.47501 -0.45853 -0.44691 -0.41970 -0.41721 -0.40383 -0.39287 -0.38968 -0.38304 -0.37718 -0.36923 -0.36484 -0.32957 -0.32549 -0.31072 -0.30560 -0.29780 -0.25289 -0.23558 -0.22805 -0.22493 -0.19854 -0.07881 -0.05067 -0.04712 -0.02019 0.04302 0.07376 0.07736 0.08386 0.09397 0.09887 0.11166 0.11929 0.12442 0.13319 0.13561 0.14768 0.15403 0.15577 0.17647 0.19855 0.20085 0.21223 0.22053 0.23070 0.24329 0.25437 0.26294 0.27641 0.28667 0.29162 0.31016 0.31815 0.32817 0.33251 0.34096 0.34405 0.34735 0.35475 0.36327 0.37350 0.39000 0.39582 0.40134 0.41705 0.42135 0.43192 0.43997 0.44784 0.46029 0.47197 0.47739 0.48358 0.49315 0.51768 0.53576 0.55434 0.56076 0.60222 0.61286 0.61507 0.62358 0.65132 0.68223 0.69614 0.71930 0.73498 0.73856 0.76864 0.77780 0.79118 0.84882 0.86202 0.87933 0.89713 0.90883 0.91249 0.92856 0.94711 0.97186 0.97890 1.00088 1.02150 1.03388 1.06648 1.08622 1.12459 1.15802 1.21658 1.24115 1.30545 1.33748 1.36404 1.42462 1.48225 1.65281 1.69820 22.27968 22.39026 22.46964 22.53064 22.54802 22.59815 22.63919 22.66707 22.68321 22.76757 31.38530 31.43162 41.52368 41.53810 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.213935 -0.229777 -0.127094 -0.503570 -0.371011 -0.547155 0.541843 0.160881 0.190554 -0.450106 -0.367028 -0.215105 -0.228113 -0.243232 0.261731 0.278615 0.264608 0.229743 0.233390 0.322382 0.322047 0.229301 0.228982 0.232047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.213935 -0.229777 -0.127094 0.140859 -0.109280 -0.003932 0.541843 0.160881 0.190554 -0.220363 -0.133638 0.014196 0.000869 -0.011185 0.00000 4.82979692e-01 -2.52413888e-01 -5.87869117e-01 1.67062958e+02 7.58092147e+00 1.00440510e+02 -9.07871170e+00 -6.93685934e-01 1.05450590e+02 -0.4428 -0.0007 -0.0006 0.0006 3.8757 7.6429 20.2450 32.8753 79.2122 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 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|A|A|A|A|A|A|A|A|A|A|A|A 20.1850 32.6163 79.2105 128.4278 180.9725 185.0552 244.2282 273.4500 284.9467 293.0441 349.2093 403.1851 485.8363 519.5819 542.2394 550.9613 590.2919 605.5873 612.2054 636.5820 686.0394 704.5764 749.5058 785.0327 802.2176 851.5343 920.3961 952.2194 975.1640 975.9957 991.6982 997.2649 1023.6879 1032.4255 1083.3729 1089.7710 1148.1333 1152.0630 1173.8645 1190.7214 1209.7179 1236.4260 1264.9491 1283.0257 1339.3770 1381.4974 1385.4501 1397.6369 1443.1055 1451.8980 1483.7870 1570.9275 1596.1760 1607.5004 1615.5946 1689.8422 3019.0068 3027.2477 3085.3913 3114.7455 3120.3102 3134.9704 3147.8140 3165.6222 3460.0396 3618.7649 5.0149 4.2852 5.5502 9.4520 1.5743 2.2080 5.0707 4.8052 5.3139 2.2976 8.3732 2.8042 3.8785 5.6666 2.3231 2.1407 4.1607 3.5289 6.2993 6.2656 4.8467 1.7185 2.6105 2.6921 4.0290 1.2491 1.4516 2.1306 2.8901 1.4027 5.7464 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