Gaussian 09 GINC-KIMIK2019 CBGUSER 000259581 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.11279999999988 0 1 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4519.inp" -scrdir="/scratch/" chk=000259581.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259581 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 27 18 8 8 9 9 10 11 20 12 16 14 18 19 12 13 15 17 21 22 23 24 16 25 17 26 1.3748 0.9975 1.2003 1.2162 1.2325 1.2206 1.2193 1.4797 1.3695 1.0453 1.4569 1.4678 1.5228 1.5415 1.1295 1.4375 1.4353 1.4099 1.3711 1.0949 1.1 1.1002 1.1026 1.3892 1.1066 1.4239 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 11 3 3 4 5 5 6 7 7 7 14 14 18 7 7 12 8 8 11 11 11 17 10 10 10 22 22 23 12 12 16 9 9 15 13 13 16 1 1 2 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 11 20 20 4 12 12 6 16 16 14 18 19 18 19 19 12 13 13 11 15 15 17 21 21 22 23 24 23 24 24 16 25 25 15 17 17 16 26 26 2 10 10 113.3669 123.9526 116.2321 119.8147 123.6019 118.3653 118.0325 125.0682 117.3379 117.5939 110.2547 108.3506 110.2294 108.9924 110.1241 108.845 120.8163 121.1593 118.0244 123.1177 116.9906 119.891 121.2301 119.3472 119.4062 111.3392 111.8206 112.5553 106.8686 106.6229 107.2962 120.3294 119.401 120.2695 120.2963 119.2339 120.4691 120.0478 121.3871 118.5646 121.4104 107.7782 130.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 11 11 11 20 20 20 10 10 20 20 3 3 4 4 5 5 6 6 7 7 7 18 18 18 19 19 19 7 7 14 14 19 19 7 7 13 13 7 7 12 12 8 8 11 11 11 11 21 21 12 12 25 25 9 9 15 15 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 2 10 14 18 19 14 18 19 12 13 12 13 11 15 11 15 15 17 15 17 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 8 15 8 15 17 21 17 21 16 25 16 25 16 26 16 26 9 17 9 17 13 26 13 26 0.1758 179.9387 157.9954 -82.8032 36.2041 -22.2735 96.9279 -144.0647 -175.8201 4.1569 4.4578 -175.5651 179.7214 0.0345 -0.1138 -179.8008 -179.8853 -0.1794 0.1677 179.8736 -176.1948 -56.7226 64.1467 64.995 -175.5329 -54.6635 -54.3412 65.131 -173.9997 107.8116 -72.4558 -132.1946 47.538 -12.0661 167.6665 -0.5203 179.1579 179.502 -0.8198 -179.0554 2.4296 0.9222 -177.5928 179.7776 -0.1311 0.08 -179.8287 -0.2743 179.9845 178.2398 -1.5013 -179.7044 0.5933 0.2035 -179.4988 179.7935 -0.4581 -0.501 179.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7043 LenP2D= 23435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00421 0.00452 0.00795 0.00973 0.01190 0.01511 0.01596 0.01657 0.01909 0.01982 0.02012 0.02059 0.02112 0.02209 0.02469 0.04195 0.04373 0.04898 0.05324 0.05617 0.05730 0.05991 0.09732 0.10109 0.14796 0.15344 0.15538 0.15824 0.15978 0.16006 0.16097 0.16155 0.16976 0.17660 0.18493 0.22246 0.22488 0.23166 0.24121 0.24607 0.24877 0.24997 0.25003 0.25109 0.26067 0.27703 0.28682 0.29728 0.30895 0.32791 0.33325 0.33503 0.33682 0.33755 0.34004 0.34256 0.35833 0.36009 0.36764 0.40486 0.40728 0.43045 0.43917 0.46232 0.48647 0.49388 0.50059 0.53188 0.64977 0.79884 0.89912 0.95268 0.97148 1.03372 RFO step: Lambda=-2.01940086D-09. 1 2 3 0.00090855 0.00000111 0.00000000 0.00000087 0.00000002 0.00000002 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 R26 R27 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 D55 D56 D57 D58 D59 2.64661 1.88163 2.35096 2.43106 2.48124 2.44670 2.44147 2.76221 2.58771 1.95510 2.77011 2.78298 2.92568 2.91678 2.09035 2.74049 2.71858 2.66467 2.63039 2.06532 2.08168 2.08493 2.08693 2.64490 2.06548 2.68555 2.06580 1.92078 2.18131 2.09723 2.00192 2.13089 2.08144 2.07085 2.16736 2.05212 2.06371 1.91387 1.94496 1.93115 1.90294 1.89561 1.87418 2.13098 2.11855 2.03360 2.13018 2.03082 2.12218 2.12745 2.08261 2.07311 1.92155 1.91731 1.93409 1.89479 1.89622 1.89920 2.08142 2.09246 2.10931 2.08411 2.08464 2.11443 2.08728 2.11972 2.07619 2.15443 1.91103 2.21738 -0.03518 3.08000 2.95629 -1.21830 0.86567 -0.26888 1.83971 -2.35950 3.11657 -0.03718 0.05450 -3.09924 -3.14084 -0.00230 0.00340 -3.14124 -3.13888 0.00046 0.00384 -3.14001 -3.13101 -1.04522 1.05396 1.01834 3.10413 -1.07988 -1.01879 1.06701 -3.11701 2.72321 -0.44599 -1.44500 1.66899 0.60572 -2.56348 -0.01418 3.13062 3.13900 0.00062 -3.12726 0.02046 0.00283 -3.13263 3.14065 -0.00030 -0.00397 3.13825 -0.00286 -3.14065 3.13263 -0.00515 -3.13988 0.00401 0.00108 -3.13822 -3.13995 -0.00207 -0.00065 3.13723 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 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 0.00001 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 0.00000 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 0.00000 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 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 0.00010 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00005 -0.00009 0.00008 -0.00002 -0.00001 0.00034 0.00024 0.00025 0.00018 0.00021 -0.00006 -0.00004 0.00002 0.00005 0.00003 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00007 0.00005 0.00010 -0.00001 -0.00003 0.00002 -0.00259 -0.00263 -0.00268 -0.00272 -0.00256 -0.00260 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 0.00009 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00003 -0.00007 0.00006 -0.00003 -0.00002 0.00032 0.00023 0.00023 0.00017 0.00019 -0.00008 -0.00006 0.00005 0.00008 0.00006 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00006 0.00004 0.00008 0.00000 -0.00002 0.00002 -0.00257 -0.00261 -0.00265 -0.00269 -0.00255 -0.00259 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 2.64662 1.88163 2.35097 2.43105 2.48126 2.44669 2.44146 2.76227 2.58771 1.95510 2.77011 2.78299 2.92563 2.91678 2.09033 2.74049 2.71859 2.66467 2.63040 2.06532 2.08169 2.08493 2.08692 2.64490 2.06548 2.68555 2.06580 1.92080 2.18127 2.09726 2.00195 2.13090 2.08145 2.07083 2.16736 2.05211 2.06371 1.91385 1.94494 1.93112 1.90290 1.89570 1.87421 2.13099 2.11853 2.03361 2.13018 2.03082 2.12218 2.12744 2.08261 2.07312 1.92159 1.91732 1.93408 1.89475 1.89619 1.89924 2.08142 2.09246 2.10931 2.08410 2.08464 2.11444 2.08728 2.11971 2.07619 2.15442 1.91111 2.21731 -0.03522 3.07993 2.95634 -1.21833 0.86564 -0.26857 1.83994 -2.35927 3.11673 -0.03699 0.05442 -3.09930 -3.14079 -0.00222 0.00346 -3.14116 -3.13887 0.00047 0.00384 -3.14000 -3.13102 -1.04524 1.05397 1.01840 3.10417 -1.07980 -1.01879 1.06699 -3.11698 2.72063 -0.44861 -1.44765 1.66630 0.60317 -2.56606 -0.01416 3.13062 3.13901 0.00060 -3.12725 0.02045 0.00285 -3.13262 3.14064 -0.00032 -0.00396 3.13827 -0.00287 -3.14067 3.13264 -0.00515 -3.13986 0.00402 0.00108 -3.13822 -3.13996 -0.00207 -0.00066 3.13723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005313 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.796509e-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 R26 R27 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 27 18 8 8 9 9 10 11 20 12 16 14 18 19 12 13 15 17 21 22 23 24 16 25 17 26 1.4005 0.9957 1.2441 1.2865 1.313 1.2947 1.292 1.4617 1.3694 1.0346 1.4659 1.4727 1.5482 1.5435 1.1062 1.4502 1.4386 1.4101 1.3919 1.0929 1.1016 1.1033 1.1044 1.3996 1.093 1.4211 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 10 11 3 3 4 5 5 6 7 7 7 14 14 18 7 7 12 8 8 11 11 11 17 10 10 10 22 22 23 12 12 16 9 9 15 13 13 16 1 1 2 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 11 20 20 4 12 12 6 16 16 14 18 19 18 19 19 12 13 13 11 15 15 17 21 21 22 23 24 23 24 24 16 25 25 15 17 17 16 26 26 2 10 10 110.0528 124.9797 120.1627 114.7015 122.0913 119.2578 118.6508 124.1804 117.5776 118.242 109.6566 111.4382 110.6465 109.0307 108.6102 107.3826 122.0961 121.3838 116.5166 122.0504 116.3573 121.592 121.894 119.3245 118.7806 110.097 109.8535 110.8154 108.5636 108.6452 108.8162 119.2565 119.8891 120.8544 119.4105 119.4413 121.1482 119.5921 121.4508 118.9567 123.4396 109.4939 127.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 11 11 11 20 20 20 10 10 20 20 3 3 4 4 5 5 6 6 7 7 7 18 18 18 19 19 19 7 7 14 14 19 19 7 7 13 13 7 7 12 12 8 8 11 11 11 11 21 21 12 12 25 25 9 9 15 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 18 18 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 2 10 14 18 19 14 18 19 12 13 12 13 11 15 11 15 15 17 15 17 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 8 15 8 15 17 21 17 21 16 25 16 25 16 26 16 26 9 17 9 17 13 26 13 -2.0159 176.4712 169.3827 -69.8036 49.599 -15.4058 105.4079 -135.1896 178.5661 -2.13 3.1228 -177.5733 -179.957 -0.1317 0.1949 -179.9799 -179.8446 0.0262 0.2199 -179.9093 -179.3937 -59.8865 60.3872 58.3463 177.8536 -61.8727 -58.3722 61.135 -178.5912 156.0282 -25.5536 -82.7923 95.6259 34.7053 -146.8765 -0.8124 179.3714 179.8517 0.0356 -179.1786 1.1724 0.1623 -179.4866 179.9463 -0.0174 -0.2276 179.8088 -0.164 -179.9458 179.4867 -0.2951 -179.9016 0.2298 0.0616 -179.8069 -179.9058 -0.1185 -0.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 246.11279999999988 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247372 0.000000 7.047569 6.647408 0.000000 5.730459 4.979139 2.158038 0.000000 6.801604 8.129439 6.154573 7.027613 0.000000 7.712124 8.537926 4.770245 6.205670 2.164945 0.000000 3.271427 3.134154 4.147371 2.596110 6.307942 6.334340 0.000000 5.910411 5.518445 1.216176 1.232475 5.989517 5.008704 2.935348 0.000000 6.696420 7.736498 4.982393 6.024474 1.220629 1.219336 5.665172 4.920664 0.000000 2.358042 2.497066 5.624221 3.956071 7.035731 7.429526 1.479742 4.411034 6.601877 0.000000 3.614392 3.998001 3.622724 2.823851 4.966016 4.989130 1.369454 2.545020 4.295829 2.515672 0.000000 4.974951 5.099181 2.298921 2.308490 4.727726 4.145026 2.441038 1.456855 3.774451 3.827743 1.437474 0.000000 3.181002 4.335104 4.761065 4.251063 4.098485 4.721092 2.443250 3.826393 3.752642 2.939894 1.435282 2.462747 0.000000 3.515037 3.015551 6.258134 4.294619 8.447875 8.700302 2.463499 5.069414 7.949965 1.522818 3.744807 4.853584 4.386753 0.000000 5.747424 6.188459 2.681005 3.557555 3.558660 2.735980 3.718518 2.444323 2.478231 4.979104 2.464595 1.409915 2.814880 6.133671 0.000000 5.469342 6.382674 4.070179 4.731589 2.299959 2.301978 4.197588 3.731463 1.467766 5.171572 2.828200 2.428172 2.421213 6.502617 1.389237 0.000000 4.280478 5.553532 4.939363 5.011494 2.728305 3.583124 3.693876 4.278679 2.494611 4.310038 2.445493 2.823259 1.371065 5.742680 2.442023 1.423873 0.000000 1.374787 1.200279 6.344515 4.754444 7.323412 7.872154 2.449917 5.165934 6.991920 1.541490 3.235276 4.524370 3.385645 2.494606 5.564918 5.626241 4.666341 0.000000 2.351659 3.332557 6.104200 4.667113 6.637587 7.278934 2.149748 4.929342 6.351204 1.129548 2.723018 4.107996 2.673388 2.185970 5.056848 5.000870 3.962877 2.185614 0.000000 4.098364 3.409646 3.763438 1.843116 7.025673 6.768941 1.045257 2.575244 6.254704 2.156274 2.095560 2.647193 3.387982 2.556700 4.047849 4.803854 4.537017 3.039959 3.008559 0.000000 2.327867 3.922925 5.744748 4.951006 4.757101 5.682064 2.689676 4.725333 4.627178 2.587057 2.190746 3.456787 1.094942 4.060004 3.909435 3.413530 2.133758 2.847845 2.084287 3.728373 0.000000 3.577921 3.291070 7.340904 5.394198 9.086405 9.532058 3.427330 6.145877 8.701711 2.179018 4.622566 5.833949 5.026572 1.100014 7.054728 7.284509 6.376616 2.791288 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84040 -18.81269 -18.81048 -18.80124 -18.79925 -18.79863 -14.23914 -14.22576 -14.06556 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AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330125 0.000000 7.723655 6.202044 0.000000 6.130778 4.751019 2.274594 0.000000 7.765088 7.225261 6.266086 7.177478 0.000000 8.692440 7.671997 4.787969 6.313796 2.285836 0.000000 3.654376 2.897038 4.240712 2.618729 6.392183 6.415688 0.000000 6.475536 5.057854 1.286464 1.313014 6.064102 5.031292 2.956892 0.000000 7.622519 6.810793 5.014876 6.106524 1.294736 1.291971 5.695798 4.922624 0.000000 2.405537 2.498768 5.700433 3.945097 7.120215 7.518948 1.461700 4.415252 6.637826 0.000000 4.266549 3.400658 3.705842 2.866038 5.052869 5.072255 1.369360 2.551099 4.326522 2.511312 0.000000 5.666093 4.465139 2.376367 2.391338 4.792559 4.182138 2.467504 1.465879 3.771302 3.841011 1.450206 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2.150844 0.000000 4.413771 3.379164 3.771391 1.785081 7.041813 6.754996 1.034596 2.515437 6.204367 2.174088 2.032146 2.589068 3.347462 2.583188 3.992417 4.751901 4.505434 3.166652 2.968129 0.000000 3.138392 3.332367 5.820932 4.991895 4.803051 5.763674 2.695760 4.729736 4.641610 2.614497 2.191836 3.454870 1.092918 4.136328 3.925249 3.417035 2.144025 2.741275 2.235700 3.715149 0.000000 2.839497 3.699088 7.426090 5.345344 9.245668 9.686234 3.414903 6.161470 8.806811 2.186876 4.648509 5.878903 5.093485 1.101577 7.128578 7.371439 6.477880 2.742246 2.495777 3.662544 4.561828 0.000000 4.053788 4.330628 6.204200 4.116423 8.794104 8.909148 2.714511 5.002975 8.180280 2.185041 3.974106 4.950795 4.758562 1.103296 6.261458 6.731840 6.092261 3.481174 2.511031 2.668843 4.554427 1.790133 0.000000 3.610746 3.233668 6.179928 3.982790 9.046866 9.100442 2.733562 4.978193 8.397120 2.198109 4.085767 5.029721 4.959028 1.104356 6.392598 6.927643 6.319696 2.783402 3.096624 2.523333 4.773569 1.791910 1.795225 0.000000 7.607058 6.312540 2.359791 3.939799 3.988967 2.455752 4.636266 2.631117 2.705393 5.973114 3.483307 2.172338 3.925495 7.071184 1.093005 2.173183 3.450592 6.490924 6.202902 4.696979 5.018229 8.044445 7.064085 7.172167 0.000000 5.424561 5.263929 6.065519 6.166252 2.423377 3.977205 4.618358 5.380249 2.694062 5.007842 3.471488 3.916613 2.172651 6.531394 3.434144 2.172312 1.093172 5.044414 4.644217 5.478441 2.488653 7.038150 6.828008 7.087699 4.337038 0.000000 0.995714 2.429923 8.312256 6.788327 8.096574 9.103622 4.418375 7.099527 8.023876 3.286766 4.938000 6.277829 4.590555 3.946871 7.102309 6.827969 5.652926 1.977182 3.431070 5.138968 3.749362 3.615096 4.946886 4.262598 8.127529 5.807169 0.000000 0.5990717 0.2552326 0.1914324 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= 191 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7026 LenP2D= 23309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -962.087356209884 -962.169685607262 -0.082329397379 -959.839505430422 2.330180176840 -962.316166801670 -2.476661371248 -962.321484803587 -0.005318001917 -962.518935071893 -0.197450268306 -962.561580395614 -0.042645323721 -962.596335327416 -0.034754931801 -962.636168304916 -0.039832977501 -962.637862277358 -0.001693972442 -962.639212101706 -0.001349824347 -962.639319572398 -0.000107470692 -962.639333130849 -0.000013558451 -962.639336275954 -0.000003145105 -962.639340765833 -0.000004489878 -962.639342837678 -0.000002071845 -962.639292592929 0.000050244749 -962.639292720712 -0.000000127783 -962.639292702736 0.000000017976 -962.639292908085 -0.000000205349 -962.639293000038 -0.000000091954 -962.639293005831 -0.000000005793 -962.639293006160 -0.000000000329 -962.639293006181 -0.000000000021 -962.639293006228 -0.000000000046 -962.639293006 25 9.598315972706e+02 -4.896153660225e+03 1.652834350443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39828317e+00 1.77383110e+00 4.18021187e-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 26 27 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010628872 0.028139989 -0.012278671 0.044442582 -0.053326673 -0.021462057 -0.073233753 -0.066385289 0.002950363 0.088747888 -0.017481287 0.033398110 -0.018136178 0.088988602 -0.039139026 -0.064699094 -0.074641702 0.008989475 0.017387929 0.001639792 0.008102363 -0.012508522 0.064860368 -0.028415541 0.066191634 -0.013378924 0.024617515 -0.006382351 0.002799507 0.001470125 0.007136236 -0.008180471 0.004419599 -0.010821007 0.018120498 -0.010889610 0.015892656 0.000630222 0.005481951 0.007262783 -0.003623041 0.009780287 -0.008506513 -0.015576749 0.003186811 0.016847087 0.006549375 0.002348162 -0.020563552 0.005903009 -0.007649405 -0.034735693 0.040964787 0.025162237 0.006599456 -0.014506800 -0.004288057 -0.011820487 0.009419146 -0.005277738 -0.001760860 -0.002344576 -0.000263499 0.000748904 0.002879201 -0.001659320 -0.003750128 0.000781292 0.001394318 -0.000819134 -0.001693254 -0.003454151 0.005621158 0.006025985 -0.000432266 0.001064251 -0.003251056 0.001556252 0.000423579 -0.003311954 0.002351771 0.088988602 0.027734409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.673171067220 -962.673390031197 -0.000218963977 -962.673391443132 -0.000001411935 -962.673348883409 0.000042559724 -962.673337498629 0.000011384780 -962.673349192555 -0.000011693926 -962.673349813946 -0.000000621391 -962.673349872434 -0.000000058488 -962.673349908840 -0.000000036406 -962.673349910180 -0.000000001339 -962.673349910837 -0.000000000658 -962.673349910915 -0.000000000078 -962.673349910907 0.000000000008 -962.673349911 13 9.586090801597e+02 -4.860826585536e+03 1.636057850984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.847140 -18.816958 -18.815856 -18.804452 -18.803754 -18.803727 -14.228938 -14.216169 -14.068002 -10.072591 -10.018992 -10.003322 -10.001708 -9.988925 -9.964656 -9.962903 -9.956579 -9.935711 -1.124171 -1.113015 -1.053496 -0.975826 -0.968741 -0.957687 -0.919782 -0.842109 -0.784603 -0.761983 -0.736357 -0.676686 -0.655520 -0.651967 -0.610266 -0.572499 -0.563076 -0.526030 -0.507665 -0.500957 -0.493734 -0.485422 -0.484471 -0.473589 -0.467938 -0.449202 -0.446790 -0.441963 -0.430557 -0.421992 -0.414476 -0.393206 -0.389476 -0.384284 -0.369701 -0.364282 -0.362251 -0.323796 -0.312616 -0.287628 -0.282491 -0.276782 -0.270612 -0.269539 -0.262054 -0.257172 -0.242751 -0.234586 -0.154659 -0.141130 -0.090786 -0.072623 -0.051615 0.003935 0.028117 0.054174 0.057797 0.063666 0.068554 0.076807 0.090545 0.099425 0.109047 0.121551 0.130406 0.138280 0.139604 0.145871 0.147202 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6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.13237 0.85937 0.95424 0.88806 1.20014 1.11469 1.13008 0.44396 0.34744 0.34484 1.13256 0.85910 0.98182 0.84828 1.07297 1.14850 1.14767 0.37868 0.33215 0.29273 1.13277 0.85881 0.99269 0.93337 1.08109 1.08446 1.12013 0.29504 0.30492 0.38201 1.13272 0.85890 0.98287 0.94229 0.91302 1.31412 1.07092 0.20845 0.45174 0.38230 1.13276 0.85882 0.99117 0.92901 1.32129 0.94005 1.02405 0.43598 0.23608 0.34231 1.13277 0.85882 0.99190 0.92995 1.13744 1.03307 1.11418 0.33538 0.28286 0.38749 1.15911 0.83109 0.81999 0.75243 0.96200 1.03353 1.12289 0.10744 0.19928 0.39339 1.15965 0.83048 0.89137 0.65306 0.94301 0.99121 0.97614 0.07760 0.17179 0.27961 1.15965 0.83048 0.89346 0.64437 0.99555 0.94732 0.96940 0.18188 0.08907 0.27188 1.17431 0.81414 0.73329 0.58935 0.84555 0.89329 0.87365 0.05749 0.11785 0.06015 1.17441 0.81398 0.77217 0.31663 0.85248 0.91662 0.79817 -0.04428 -0.06547 0.11077 1.17427 0.81394 0.75357 0.39174 0.92981 0.79541 0.87577 -0.11156 -0.04076 0.17047 1.17429 0.81410 0.74838 0.54027 0.92619 0.89345 0.82347 0.08353 0.08085 0.19557 1.17421 0.81429 0.72339 0.72592 0.88231 0.93741 0.89908 0.16211 0.21794 0.18399 1.17436 0.81395 0.75625 0.61330 0.92101 0.93546 0.76376 0.17474 0.16412 0.18333 1.17432 0.81401 0.76248 0.36215 0.79718 0.93629 0.86306 -0.06055 -0.23660 0.13960 1.17441 0.81397 0.75754 0.58768 0.90221 0.92568 0.77767 0.13702 0.14303 0.19756 1.17470 0.81392 0.81131 0.23953 0.74033 0.77662 0.90280 0.16606 0.08250 0.11352 0.50998 0.22159 0.46547 0.16916 0.51498 0.22397 0.50724 0.24032 0.50710 0.24518 0.50697 0.25442 0.49600 0.16707 0.50504 0.20175 0.46965 0.14007 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 26 27 O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.415182 -0.194467 -0.185274 -0.257341 -0.211541 -0.203861 -0.381147 0.026080 0.016950 -0.159074 0.354522 0.247329 -0.280111 -0.720647 -0.500273 0.448059 -0.416760 0.178711 0.268427 0.365370 0.261046 0.252441 0.247716 0.238611 0.336922 0.293213 0.390279 0.00000 2.90915034e+00 1.93542969e+00 6.41682189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3943 4.9194 1.6310 9.0297 -114.8057 -111.3130 -105.3582 9.7580 -5.3967 3.0387 -4.3134 -0.8207 5.1341 9.7580 -5.3967 3.0387 208.5150 2.8452 9.6089 31.2213 0.5722 48.8922 32.6215 2.9479 -29.2518 -28.8998 -4707.1296 -1578.0503 -828.0564 -41.0996 -609.9456 -232.7718 324.0261 -374.1568 287.7865 -980.9300 -869.0906 -386.3591 68.4357 -186.6362 1.7515 0 -962.6733499 8.109E-9 4.348E-6 -3.2069379,-0.610171,3.8171089,7.2548228,-4.012325,2.2592345 C01 [X(C9H9N3O6)] 2.9091503 1.9354297 0.6416822 @ 0.000000462 0.000001324 -0.000001723 0.000001630 0.000000280 -0.000001175 0.000006920 0.000003411 -0.000003051 0.000012735 -0.000001545 0.000004732 0.000001676 -0.000001767 -0.000003183 0.000002699 0.000000057 -0.000005088 -0.000005507 0.000000190 -0.000005691 -0.000020521 -0.000003071 -0.000008457 -0.000001422 -0.000001958 -0.000004574 0.000012138 -0.000002423 0.000006776 -0.000002513 0.000000349 -0.000000351 0.000003010 -0.000001499 -0.000001236 -0.000000945 0.000001151 0.000000476 -0.000007281 0.000000845 0.000004317 -0.000001840 -0.000000086 -0.000003154 0.000001927 -0.000002474 -0.000001865 0.000001508 -0.000000207 -0.000000277 0.000006281 0.000004427 0.000010002 -0.000003734 0.000001764 0.000001046 -0.000000586 -0.000001775 0.000004593 -0.000000635 -0.000000671 0.000000277 -0.000002692 -0.000000392 0.000003812 -0.000002817 -0.000000488 0.000003502 -0.000000380 0.000001748 0.000003132 0.000000806 -0.000001117 -0.000003969 0.000000724 -0.000000261 -0.000001200 -0.000001642 0.000004189 0.000002328 246.11279999999988 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259581 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.11279999999988 0 1 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5707.inp" -scrdir="/scratch/" chk=000259581-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 000259581 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000037 0.062521 0.015578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.397726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.4863277879 198 468 198 66 66 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 27 27 27 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 0 0 246.11279999999988 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330124 0.000000 7.723655 6.202045 0.000000 6.130777 4.751020 2.274594 0.000000 7.765089 7.225262 6.266086 7.177479 0.000000 8.692440 7.671997 4.787969 6.313796 2.285836 0.000000 3.654374 2.897037 4.240712 2.618730 6.392183 6.415689 0.000000 6.475536 5.057855 1.286463 1.313015 6.064102 5.031292 2.956893 0.000000 7.622519 6.810793 5.014876 6.106524 1.294736 1.291971 5.695798 4.922624 0.000000 2.405536 2.498769 5.700433 3.945097 7.120216 7.518948 1.461700 4.415252 6.637826 0.000000 4.266549 3.400659 3.705842 2.866038 5.052869 5.072255 1.369360 2.551099 4.326521 2.511312 0.000000 5.666093 4.465139 2.376367 2.391338 4.792560 4.182138 2.467505 1.465879 3.771301 3.841011 1.450206 0.000000 3.997223 3.611239 4.832489 4.297357 4.163610 4.805035 2.448786 3.826040 3.773179 2.957018 1.438612 2.456742 0.000000 3.119125 3.352739 6.341631 4.246312 8.602454 8.842263 2.460886 5.085988 8.046796 1.548201 3.776166 4.901267 4.455104 0.000000 6.565895 5.412576 2.724318 3.638978 3.635425 2.772536 3.752458 2.443872 2.480345 5.007987 2.496789 1.410083 2.832493 6.205175 0.000000 6.353596 5.509348 4.123935 4.811588 2.368672 2.374591 4.223157 3.736120 1.472690 5.198580 2.853860 2.424113 2.431221 6.585901 1.399619 0.000000 5.179577 4.719647 5.008114 5.086286 2.772079 3.658834 3.723141 4.288270 2.499176 4.348957 2.474493 2.823880 1.391945 5.840960 2.456875 1.421134 0.000000 1.400527 1.244075 6.422009 4.817094 7.222777 7.824454 2.483578 5.182642 6.872936 1.543495 3.179780 4.492298 3.273294 2.517479 5.503788 5.516017 4.547766 0.000000 2.459214 3.276997 6.216261 4.650847 6.867280 7.503276 2.121414 4.959241 6.526624 1.106165 2.788803 4.183270 2.815245 2.171079 5.183486 5.154681 4.140446 2.150844 0.000000 4.413771 3.379165 3.771391 1.785081 7.041813 6.754996 1.034597 2.515438 6.204367 2.174088 2.032146 2.589067 3.347461 2.583188 3.992417 4.751901 4.505435 3.166652 2.968129 0.000000 3.138393 3.332368 5.820931 4.991895 4.803051 5.763673 2.695760 4.729736 4.641610 2.614496 2.191836 3.454870 1.092918 4.136327 3.925249 3.417035 2.144025 2.741276 2.235700 3.715148 0.000000 2.839496 3.699088 7.426089 5.345344 9.245668 9.686234 3.414902 6.161470 8.806810 2.186876 4.648509 5.878903 5.093484 1.101578 7.128578 7.371439 6.477880 2.742245 2.495777 3.662544 4.561828 0.000000 4.053788 4.330628 6.204199 4.116422 8.794104 8.909148 2.714511 5.002975 8.180280 2.185041 3.974106 4.950795 4.758562 1.103296 6.261458 6.731840 6.092262 3.481173 2.511031 2.668843 4.554427 1.790132 0.000000 3.610746 3.233668 6.179928 3.982790 9.046866 9.100442 2.733562 4.978194 8.397120 2.198110 4.085768 5.029721 4.959028 1.104355 6.392598 6.927643 6.319697 2.783401 3.096624 2.523334 4.773569 1.791910 1.795224 0.000000 7.607058 6.312541 2.359791 3.939799 3.988967 2.455752 4.636267 2.631117 2.705393 5.973114 3.483306 2.172338 3.925495 7.071183 1.093005 2.173183 3.450592 6.490924 6.202902 4.696979 5.018229 8.044445 7.064085 7.172167 0.000000 5.424561 5.263929 6.065519 6.166252 2.423377 3.977205 4.618358 5.380249 2.694062 5.007842 3.471487 3.916613 2.172651 6.531394 3.434143 2.172312 1.093172 5.044414 4.644217 5.478440 2.488652 7.038150 6.828008 7.087699 4.337037 0.000000 0.995715 2.429923 8.312256 6.788327 8.096575 9.103623 4.418374 7.099527 8.023876 3.286766 4.938001 6.277830 4.590556 3.946871 7.102310 6.827970 5.652927 1.977182 3.431071 5.138969 3.749363 3.615096 4.946886 4.262599 8.127530 5.807169 0.000000 C9H9N3O6 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 0 0 246.11279999999988 AuxInfo=1/0/N:14,17,13,15,10,16,11,12,18,7,9,8,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1O1NNNCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s8s11;s11;s10;s12;s9s15;s13s16;s1s2s10;s10;s7;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5990717 0.2552326 0.1914324 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= 8001 NPrTT= 42021 LenC2= 7026 LenP2D= 23309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -962.074540340766 -962.151153616774 -0.076613276008 -959.503888524535 2.647265092239 -962.172059888045 -2.668171363510 -961.840592636928 0.331467251117 -962.645166707070 -0.804574070142 -962.638914808237 0.006251898833 -962.652101714055 -0.013186905818 -962.671992484584 -0.019890770529 -962.673213310950 -0.001220826366 -962.673348288836 -0.000134977886 -962.673368231895 -0.000019943059 -962.673371024604 -0.000002792709 -962.673374210403 -0.000003185799 -962.673346015112 0.000028195291 -962.673341222607 0.000004792505 -962.673346468475 -0.000005245868 -962.673346596918 -0.000000128442 -962.673346837931 -0.000000241013 -962.673346853542 -0.000000015611 -962.673346860381 -0.000000006839 -962.673346861855 -0.000000001474 -962.673346862057 -0.000000000203 -962.673346862068 -0.000000000010 -962.673346862092 -0.000000000024 -962.673346862 25 9.586091270383e+02 -4.860826697864e+03 1.636057896176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022943. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 9.24D+02 2.41D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 8.41D+02 7.57D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 1.56D+00 1.31D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 2.03D-03 4.40D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 3.88D-07 6.12D-05. 20 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 5.04D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 1.47D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.629 10.163 178.203 -13.809 9.969 78.632 530.482 10.460 457.113 -55.425 54.569 145.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1628.600S 2018-02-20T23:06:34.000+01:00 -18.84714 -18.81695 -18.81585 -18.80446 -18.80375 -18.80372 -14.22894 -14.21617 -14.06800 -10.07259 -10.01899 -10.00332 -10.00170 -9.98892 -9.96465 -9.96291 -9.95658 -9.93571 -1.12417 -1.11301 -1.05350 -0.97583 -0.96874 -0.95769 -0.91978 -0.84211 -0.78460 -0.76198 -0.73636 -0.67669 -0.65552 -0.65197 -0.61027 -0.57250 -0.56307 -0.52603 -0.50767 -0.50096 -0.49374 -0.48542 -0.48447 -0.47359 -0.46794 -0.44920 -0.44679 -0.44196 -0.43056 -0.42199 -0.41448 -0.39321 -0.38948 -0.38429 -0.36970 -0.36428 -0.36225 -0.32380 -0.31262 -0.28763 -0.28249 -0.27678 -0.27061 -0.26954 -0.26205 -0.25717 -0.24275 -0.23459 -0.15466 -0.14113 -0.09079 -0.07262 -0.05161 0.00393 0.02812 0.05417 0.05780 0.06367 0.06855 0.07681 0.09054 0.09942 0.10905 0.12155 0.13042 0.13828 0.13961 0.14586 0.14720 0.15634 0.16062 0.17803 0.19113 0.19614 0.21640 0.22123 0.22915 0.24309 0.24856 0.25182 0.26477 0.26886 0.28966 0.29777 0.30094 0.30895 0.31617 0.32094 0.32895 0.34502 0.34843 0.35111 0.35401 0.36199 0.37794 0.38382 0.39783 0.41914 0.42882 0.44021 0.44977 0.46876 0.47037 0.49000 0.49466 0.50761 0.52035 0.53762 0.54374 0.55306 0.56209 0.57281 0.58209 0.59277 0.60189 0.60806 0.62218 0.65374 0.66230 0.66567 0.67490 0.68419 0.69756 0.71509 0.73579 0.75086 0.78426 0.78982 0.80228 0.81119 0.83074 0.83611 0.86373 0.87885 0.88141 0.89511 0.91864 0.93660 0.96797 0.97508 1.01251 1.03028 1.04817 1.06753 1.07637 1.08924 1.13412 1.16008 1.18237 1.24484 1.28859 1.31194 1.33980 1.38351 1.42264 1.49730 1.54458 1.56919 1.61033 1.68418 1.72276 1.76654 22.21424 22.36004 22.51940 22.52908 22.54409 22.59198 22.61590 22.67072 22.72838 31.32153 31.34903 31.50437 41.42465 41.43793 41.44544 41.50202 41.53423 41.56122 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 26 27 O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.415165 -0.194441 -0.185279 -0.257333 -0.211541 -0.203868 -0.381079 0.026079 0.016933 -0.159106 0.354393 0.247315 -0.280148 -0.720608 -0.500114 0.448121 -0.416887 0.178692 0.268441 0.365364 0.261044 0.252437 0.247716 0.238616 0.336882 0.293259 0.390278 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 15 16 17 18 O O O O O O N N N C C C C C C C C C -0.024888 -0.194441 -0.185279 -0.257333 -0.211541 -0.203868 -0.015715 0.026079 0.016933 0.109335 0.354393 0.247315 -0.019104 0.018161 -0.163232 0.448121 -0.123629 0.178692 0.00000 3.19641496e+00 -1.23237400e+00 -9.40953457e-01 2.28629057e+02 1.01630815e+01 1.78203264e+02 -1.38093679e+01 9.96939888e+00 7.86319463e+01 -5.6951 -1.7739 0.0004 0.0005 0.0007 3.8428 19.8341 36.3456 42.5960 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 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|A|A|A|A|A|A|A|A|A 19.8278 36.3327 42.5930 57.9928 75.4544 95.5708 122.3976 165.5210 166.6276 203.4943 224.8605 268.5242 272.6633 286.9583 321.4614 340.7174 374.6614 419.2043 439.8744 483.4416 506.9638 517.7774 589.5505 602.7142 624.4146 650.8259 655.4111 675.5900 702.8037 706.7790 728.2627 754.7574 774.0457 784.3396 804.5347 834.4898 883.4069 955.9393 967.9246 995.3056 1028.4057 1047.7030 1054.0771 1086.8760 1108.5274 1140.2962 1166.9723 1184.8158 1219.4208 1244.3578 1253.4447 1290.0195 1315.1404 1343.9753 1346.9488 1363.8953 1383.7980 1397.3852 1451.6720 1474.5979 1479.3977 1490.1017 1527.2398 1585.2676 1629.7026 1678.4657 3001.3711 3012.7849 3101.9997 3119.4860 3165.4618 3186.8699 3188.4516 3314.3893 3517.6042 9.0937 6.6145 8.3773 14.4353 10.6013 6.1164 5.7176 5.3406 10.3120 4.1194 1.1172 5.9472 4.1253 5.2095 8.8090 5.9657 11.8116 6.1876 3.9365 4.8109 7.4225 3.6254 3.0028 1.5809 6.0255 6.2710 6.1744 8.3072 4.0799 7.5581 3.3322 11.4306 2.0797 1.5850 4.3325 1.5184 6.5006 2.0196 1.4119 1.3322 3.0152 2.1172 1.7685 2.7115 3.8116 1.6960 4.1859 2.5217 6.3177 1.5370 1.6611 1.4393 2.3590 1.6214 3.6807 5.2139 4.6811 1.2360 5.0636 1.0681 1.1373 2.2287 3.6656 4.2288 7.2029 9.0299 1.0365 1.0836 1.1014 1.1003 1.0885 1.0949 1.0938 1.0794 1.0644 0.0021 0.0051 0.0090 0.0286 0.0356 0.0329 0.0505 0.0862 0.1687 0.1005 0.0333 0.2527 0.1807 0.2527 0.5363 0.4080 0.9769 0.6407 0.4488 0.6625 1.1240 0.5727 0.6149 0.3384 1.3842 1.5650 1.5627 2.2339 1.1873 2.2245 1.0413 3.8365 0.7341 0.5745 1.6523 0.6230 2.9890 1.0874 0.7794 0.7776 1.8789 1.3692 1.1577 1.8872 2.7597 1.2993 3.3587 2.0857 5.5350 1.4022 1.5377 1.4112 2.4039 1.7256 3.9344 5.7145 5.2813 1.4220 6.2870 1.3684 1.4666 2.9156 5.0375 6.2614 11.2714 14.9885 5.5012 5.7949 6.2441 6.3086 6.4259 6.5517 6.5516 6.9864 7.7594 0.8887 0.5647 0.4059 0.0859 0.9414 1.0369 1.4343 2.8483 4.7194 1.4735 0.1886 1.5333 0.5414 0.1325 0.1752 0.3127 0.7631 1.9288 0.3503 48.1373 1.3697 17.8408 46.9226 80.8542 4.7912 31.4042 28.2600 18.1811 23.8011 11.7491 0.6027 14.2247 44.9165 48.8983 4.0010 23.7920 7.9309 3.6847 24.2130 0.2670 340.7518 14.0669 17.4647 20.3008 40.8327 7.8340 285.8806 281.8727 277.9483 15.0032 31.3748 11.8863 112.9204 9.5959 163.9101 57.3048 57.7556 19.5545 3.7929 15.2794 9.5198 41.1713 110.2451 132.3726 365.8722 179.7664 11.4147 10.8762 14.4840 12.7104 4.2061 3.7613 21.0668 107.5407 38.1942 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.51 0.27 0.11 -0.35 -0.17 -0.04 0.04 -0.01 0.04 0.03 -0.04 0.00 -0.07 0.04 0.00 -0.02 0.05 0.02 -0.01 -0.05 -0.03 0.03 -0.02 0.02 -0.04 0.04 0.01 -0.01 -0.05 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.00 -0.04 -0.03 -0.02 -0.03 -0.05 -0.11 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.05 0.00 -0.01 0.02 0.00 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