Gaussian 09 GINC-KIMIK2072 CBGUSER 000256335 EM64L-G09RevD.01 24-Feb-2018 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 224.13529999999986 0 1 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1283.inp" -scrdir="/scratch/" chk=000256335.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 000256335 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 17 17 17 11 16 9 11 13 10 16 23 12 15 24 13 14 14 15 16 17 26 10 18 19 20 21 12 14 22 25 27 28 29 1.2197 1.2241 1.4913 1.4386 1.4207 1.4822 1.4284 1.0328 1.3968 1.3986 1.0055 1.3167 1.3962 1.3894 1.363 1.41 1.4807 1.017 1.5434 1.1191 1.1117 1.1204 1.1139 1.4443 1.4364 1.1043 1.0846 1.1093 1.1028 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 9 9 11 10 10 16 12 12 15 13 14 16 16 17 3 3 3 10 10 18 4 4 4 9 9 20 1 1 3 5 5 11 3 3 6 6 6 7 5 5 7 2 2 4 8 8 8 27 27 28 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 13 13 16 23 23 15 24 24 14 15 17 26 26 10 18 19 18 19 19 9 20 21 20 21 21 3 12 12 11 14 14 6 22 22 7 12 12 7 25 25 4 8 8 27 28 29 28 29 29 118.7241 119.1644 122.1059 115.7752 112.959 117.7202 106.3706 124.6608 128.9679 116.436 105.6038 117.5841 119.7871 114.8596 111.9905 108.4999 109.5939 110.3163 110.2997 105.9451 113.0051 108.9966 107.411 109.2913 111.265 106.648 120.6286 127.6555 111.715 130.83 106.2188 122.95 125.317 116.2709 118.4115 128.9754 121.4384 109.5863 112.2204 123.4833 124.2963 122.0451 122.8182 115.136 110.2569 108.9573 112.6593 107.8779 107.6852 109.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 11 11 11 13 13 13 9 9 13 13 9 9 11 11 16 16 16 23 23 23 10 10 23 23 15 15 24 24 12 12 24 24 14 14 13 13 15 15 14 14 17 17 26 26 16 16 16 26 26 26 3 3 3 18 18 18 19 19 19 1 1 3 3 5 5 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 12 12 12 12 15 15 15 15 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 10 18 19 10 18 19 1 12 1 12 6 22 6 22 9 20 21 9 20 21 2 8 2 8 11 14 11 14 7 25 7 25 3 22 7 12 6 12 5 25 2 4 2 4 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 5 14 5 14 6 7 6 7 -77.1634 44.84 160.0917 101.9924 -136.0042 -20.7524 1.7518 -178.5688 -177.3779 2.3015 179.1344 -0.5905 -1.7396 178.5355 89.9476 -31.7714 -146.9537 -50.0083 -171.7273 73.0904 15.6028 -164.6809 153.5962 -26.6876 179.6424 0.0484 -0.6172 179.7889 -0.0851 179.9329 -179.8106 0.2074 0.1754 179.895 -179.5442 0.5121 180.0 -0.0511 0.0846 -179.9336 15.6601 -164.0537 163.3925 -16.3214 -27.2679 -145.4818 93.0616 -176.5604 65.2257 -56.231 92.3793 -146.0677 -28.5557 -28.5789 92.9741 -149.514 -145.2772 -23.7242 93.7878 -1.5398 177.9956 178.8086 -1.656 179.9545 0.001 0.3206 -179.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 41434 LenC2= 6978 LenP2D= 23056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00242 0.00436 0.00624 0.00892 0.00957 0.01081 0.01256 0.01480 0.01588 0.01636 0.01717 0.01869 0.01936 0.02352 0.02437 0.03776 0.03947 0.04566 0.04958 0.05296 0.05471 0.05615 0.05789 0.07029 0.07514 0.09335 0.09711 0.12882 0.13402 0.15050 0.15665 0.15831 0.15988 0.16004 0.16009 0.16100 0.16164 0.21683 0.21964 0.22104 0.23176 0.23270 0.23681 0.24393 0.24789 0.25048 0.25329 0.25571 0.27858 0.29591 0.31530 0.31767 0.32141 0.32494 0.32648 0.32845 0.33007 0.33280 0.33315 0.33534 0.34517 0.35001 0.35466 0.37456 0.38762 0.40027 0.41199 0.42157 0.42712 0.43651 0.44778 0.45167 0.45584 0.46908 0.47174 0.52490 0.60152 0.70121 0.81912 0.94839 RFO step: Lambda=-1.11518520D-08. 1 2 0.00075386 0.00000025 0.00000017 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 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 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 D64 D65 D66 D67 2.41518 2.40884 2.82792 2.71416 2.65554 2.75855 2.63619 1.94242 2.62818 2.63669 1.92790 2.50756 2.61941 2.64821 2.54917 2.63807 2.76605 1.92777 2.93250 2.08681 2.08559 2.08918 2.09773 2.71374 2.68462 2.06817 2.05512 2.08250 2.09166 2.09210 2.07023 2.07985 2.13296 2.10444 2.02195 2.14754 1.86026 2.19198 2.23095 1.99439 1.82217 2.11885 2.08546 2.07848 2.00495 1.89307 1.85197 1.90638 1.91231 1.89180 1.97081 1.85352 1.95367 1.90978 1.90167 1.87098 2.14141 2.21057 1.93121 2.27871 1.84466 2.15972 2.20855 2.00724 2.06739 2.21610 2.13924 1.92784 1.96984 2.13870 2.17465 2.14404 2.14352 1.99562 1.87002 1.94944 1.95004 1.89745 1.89582 1.89957 -1.21692 0.92138 2.95076 1.94266 -2.20223 -0.17285 0.04550 -3.09818 -3.11465 0.02485 3.11126 -0.02859 -0.01168 3.13166 2.23897 0.14597 -1.89042 -0.76118 -2.85417 1.39262 0.01870 -3.12100 3.00836 -0.13135 3.12900 0.00200 -0.01334 -3.14033 -0.00247 3.13850 3.13989 -0.00232 -0.00534 3.13445 -3.13807 0.00607 -3.13974 -0.00044 0.00179 -3.13917 -0.00198 3.13773 3.10908 -0.03440 -0.01901 -2.09517 2.05551 -3.13019 1.07684 -1.05567 1.57205 -2.65077 -0.61025 -0.55906 1.50131 -2.74136 -2.62893 -0.56856 1.47195 -0.00965 3.11505 3.13413 -0.02436 3.13841 -0.00101 0.01015 -3.12927 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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-0.00004 -0.00014 0.00006 -0.00003 -0.00009 -0.00012 -0.00012 -0.00020 -0.00023 -0.00023 0.00005 0.00002 0.00004 0.00004 0.00001 0.00003 0.00006 0.00003 0.00005 -0.00010 -0.00004 -0.00002 0.00005 0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00004 0.00004 -0.00005 -0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00009 0.00009 0.00006 -0.00005 -0.00001 0.00005 -0.00008 0.00003 -0.00001 -0.00002 0.00006 0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00005 0.00005 0.00005 -0.00001 0.00001 -0.00048 -0.00042 -0.00041 -0.00050 -0.00044 -0.00043 -0.00012 -0.00006 -0.00010 -0.00004 0.00027 -0.00032 0.00025 -0.00035 0.00087 0.00089 0.00093 0.00119 0.00121 0.00125 0.00014 0.00003 -0.00020 -0.00031 -0.00003 -0.00002 -0.00006 -0.00005 0.00004 0.00002 0.00007 0.00005 -0.00028 0.00033 0.00018 0.00014 0.00000 0.00003 -0.00005 -0.00003 0.00019 0.00031 -0.00031 -0.00020 -0.00090 -0.00091 -0.00092 -0.00040 -0.00040 -0.00041 -0.00070 -0.00073 -0.00079 -0.00071 -0.00074 -0.00079 -0.00073 -0.00076 -0.00081 0.00000 -0.00002 -0.00007 -0.00008 0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00003 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00005 0.00004 -0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00009 0.00007 -0.00004 0.00000 0.00003 -0.00008 0.00003 0.00001 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00006 0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00006 0.00005 0.00008 -0.00004 0.00001 -0.00024 -0.00018 -0.00017 -0.00028 -0.00022 -0.00021 -0.00012 -0.00014 -0.00008 -0.00009 0.00034 -0.00036 0.00030 -0.00040 0.00058 0.00062 0.00064 0.00100 0.00105 0.00107 0.00013 0.00012 -0.00032 -0.00033 -0.00003 -0.00007 -0.00006 -0.00010 0.00008 0.00005 0.00011 0.00007 -0.00032 0.00041 0.00016 0.00017 0.00001 0.00000 -0.00005 -0.00002 0.00015 0.00017 -0.00025 -0.00023 -0.00099 -0.00103 -0.00104 -0.00060 -0.00063 -0.00064 -0.00065 -0.00071 -0.00074 -0.00067 -0.00073 -0.00076 -0.00067 -0.00073 -0.00076 -0.00011 -0.00006 -0.00009 -0.00004 0.00004 0.00004 0.00000 0.00001 2.41517 2.40883 2.82796 2.71417 2.65558 2.75852 2.63620 1.94246 2.62821 2.63669 1.92789 2.50756 2.61943 2.64821 2.54917 2.63807 2.76604 1.92778 2.93243 2.08682 2.08560 2.08922 2.09774 2.71371 2.68459 2.06817 2.05512 2.08252 2.09163 2.09211 2.07028 2.07983 2.13293 2.10439 2.02199 2.14749 1.86023 2.19202 2.23093 1.99439 1.82217 2.11885 2.08536 2.07857 2.00502 1.89303 1.85196 1.90641 1.91223 1.89183 1.97082 1.85348 1.95372 1.90976 1.90168 1.87096 2.14141 2.21056 1.93121 2.27866 1.84468 2.15975 2.20856 2.00718 2.06745 2.21612 2.13922 1.92784 1.96985 2.13867 2.17466 2.14405 2.14348 1.99565 1.86999 1.94938 1.95009 1.89753 1.89578 1.89958 -1.21715 0.92120 2.95060 1.94238 -2.20245 -0.17305 0.04538 -3.09832 -3.11473 0.02476 3.11160 -0.02895 -0.01138 3.13126 2.23955 0.14660 -1.88978 -0.76018 -2.85312 1.39369 0.01883 -3.12089 3.00804 -0.13168 3.12897 0.00193 -0.01339 -3.14043 -0.00239 3.13855 3.14000 -0.00225 -0.00567 3.13485 -3.13791 0.00624 -3.13973 -0.00044 0.00174 -3.13919 -0.00183 3.13789 3.10883 -0.03463 -0.02000 -2.09620 2.05447 -3.13078 1.07620 -1.05631 1.57140 -2.65148 -0.61100 -0.55973 1.50058 -2.74212 -2.62960 -0.56930 1.47119 -0.00975 3.11499 3.13405 -0.02439 3.13844 -0.00096 0.01015 -3.12926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002539 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.156878e-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 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 17 17 17 11 16 9 11 13 10 16 23 12 15 24 13 14 14 15 16 17 26 10 18 19 20 21 12 14 22 25 27 28 29 1.2781 1.2747 1.4965 1.4363 1.4053 1.4598 1.395 1.0279 1.3908 1.3953 1.0202 1.3269 1.3861 1.4014 1.349 1.396 1.4637 1.0201 1.5518 1.1043 1.1036 1.1055 1.1101 1.4361 1.4206 1.0944 1.0875 1.102 1.1069 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 9 9 11 10 10 16 12 12 15 13 14 16 16 17 3 3 3 10 10 18 4 4 4 9 9 20 1 1 3 5 5 11 3 3 6 6 6 7 5 5 7 2 2 4 8 8 8 27 27 28 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 13 13 16 23 23 15 24 24 14 15 17 26 26 10 18 19 18 19 19 9 20 21 20 21 21 3 12 12 11 14 14 6 22 22 7 12 12 7 25 25 4 8 8 27 28 29 28 29 29 118.6154 119.1668 122.2094 120.5754 115.8491 123.045 106.5851 125.591 127.8239 114.2703 104.4028 121.4013 119.4878 119.0882 114.875 108.4648 106.1099 109.2278 109.5675 108.3923 112.9193 106.199 111.9368 109.4224 108.9577 107.1992 122.6938 126.6561 110.6499 130.5606 105.6911 123.7429 126.5405 115.0065 118.4528 126.9731 122.5695 110.4573 112.8635 122.5382 124.5983 122.8442 122.8149 114.3408 107.1444 111.6949 111.7292 108.7158 108.6225 108.8375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 11 11 11 13 13 13 9 9 13 13 9 9 11 11 16 16 16 23 23 23 10 10 23 23 15 15 24 24 12 12 24 24 14 14 13 13 15 15 14 14 17 17 26 26 16 16 16 26 26 26 3 3 3 18 18 18 19 19 19 1 1 3 3 5 5 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 12 12 12 12 15 15 15 15 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 10 18 19 10 18 19 1 12 1 12 6 22 6 22 9 20 21 9 20 21 2 8 2 8 11 14 11 14 7 25 7 25 3 22 7 12 6 12 5 25 2 4 2 4 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 5 14 5 14 6 7 6 -69.7242 52.791 169.0663 111.3061 -126.1787 -9.9034 2.6068 -177.5128 -178.4565 1.4239 178.2619 -1.6379 -0.6691 179.4311 128.2835 8.3636 -108.313 -43.6122 -163.5321 79.7912 1.0714 -178.8204 172.3661 -7.5257 179.2786 0.1147 -0.7641 -179.9279 -0.1416 179.823 179.9023 -0.1331 -0.3061 179.5906 -179.7984 0.348 -179.8937 -0.0254 0.1026 -179.8612 -0.1132 179.7786 178.1372 -1.971 -1.0892 -120.0444 117.7718 -179.3464 61.6984 -60.4854 90.0719 -151.8779 -34.965 -32.0315 86.0187 -157.0684 -150.6265 -32.5763 84.3366 -0.5528 178.4791 179.5726 -1.3955 179.8175 -0.0577 0.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.13529999999986 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825188 0.000000 2.311904 4.894995 0.000000 2.923664 2.322547 3.334422 0.000000 3.104050 7.826670 3.752073 5.749662 0.000000 4.167178 7.217600 2.432112 5.590191 3.597189 0.000000 4.701447 8.892723 4.134579 6.921991 2.292515 2.514005 0.000000 4.201619 2.314601 5.339247 2.395714 7.214854 7.715127 8.796935 0.000000 2.788891 3.544479 1.491318 2.523288 5.071961 3.756142 5.625705 4.409688 0.000000 3.225827 2.757131 2.515947 1.482150 5.690569 4.625492 6.381654 3.719645 1.543429 0.000000 1.219672 5.361294 1.438570 3.460769 2.583536 2.950237 3.684971 5.168543 2.521032 3.233955 0.000000 2.392849 6.784425 2.385954 4.799006 1.396759 2.470749 2.309072 6.521131 3.775353 4.496456 1.444254 0.000000 3.605237 5.983925 1.420728 4.548333 4.091919 1.316731 3.641781 6.683509 2.511476 3.457105 2.502093 2.732006 0.000000 3.679165 7.574897 2.761133 5.695178 2.266032 1.396189 1.389432 7.649440 4.249704 5.055432 2.530963 1.436392 2.306520 0.000000 4.402789 8.989459 4.541029 6.913703 1.398633 3.562341 1.362958 8.539284 5.985484 6.660881 3.661884 2.237930 4.452476 2.192476 0.000000 3.899991 1.224097 4.431235 1.428405 6.925372 6.798859 8.198630 1.409998 3.315798 2.465425 4.601289 6.007950 5.668465 6.949607 8.151921 0.000000 5.639912 2.791614 6.709220 3.736433 8.660869 9.113302 10.261950 1.480687 5.643821 4.937359 6.612893 7.979505 8.027803 9.100134 9.997899 2.472652 0.000000 2.590289 3.320814 2.129667 2.598890 5.209109 4.464006 6.073560 3.908883 1.119084 2.198617 2.694325 4.048409 3.317373 4.753402 6.257800 3.037002 5.083573 0.000000 3.840750 3.879908 2.138169 3.402696 5.862143 3.902564 6.077464 5.181755 1.111671 2.192829 3.421014 4.505436 2.596435 4.694160 6.626293 3.980595 6.268926 1.780923 0.000000 4.291008 2.340134 3.401168 2.129134 6.780260 5.372297 7.334381 3.959283 2.186348 1.120417 4.296160 5.545632 4.133138 5.984237 7.706974 2.559459 4.923289 2.763091 2.339475 0.000000 3.489252 3.690262 2.597576 2.103715 5.462236 4.257909 5.955043 4.481224 2.206824 1.113918 3.276482 4.294786 3.251549 4.697202 6.301892 3.318620 5.738555 3.084379 2.784066 1.791999 0.000000 4.460182 5.936368 2.150968 4.846956 5.195343 2.082503 4.578039 7.002800 2.654668 3.532628 3.468216 3.835223 1.104261 3.317340 5.499161 5.842271 8.252059 3.564173 2.289245 3.920504 3.367732 0.000000 2.073809 3.186927 3.119773 1.032762 4.913588 5.320315 6.318322 2.582349 2.716107 2.111289 2.823317 4.112948 4.436618 5.182579 6.150914 2.116443 4.052794 2.656590 3.766482 3.013592 2.523284 4.959374 0.000000 3.043349 7.839052 4.276852 5.761071 1.005459 4.520532 3.264945 6.936565 5.435558 5.954570 2.924976 2.135247 4.859310 3.237802 2.176209 6.844580 8.343366 5.416670 6.327693 7.066849 5.810651 5.958895 4.825583 0.000000 5.295638 9.972129 5.615928 7.859952 2.192310 4.576719 2.167910 9.381762 7.047914 7.689801 4.670137 3.279332 5.524745 3.240992 1.084573 9.086529 10.828111 7.278247 7.705349 8.750263 7.311499 6.557889 7.047857 2.632174 0.000000 3.967412 3.197955 5.438066 2.573090 6.800544 7.712826 8.530482 1.016990 4.753933 4.035349 5.025116 6.268939 6.803077 7.483184 8.145815 2.108810 2.119624 4.313265 5.659587 4.477521 4.615996 7.254891 2.426516 6.424494 8.917998 0.000000 6.070379 2.389723 6.814424 3.998717 9.160844 9.231915 10.605244 2.135520 5.582099 4.944468 6.931177 8.350077 8.061608 9.370579 10.461643 2.582907 1.109324 5.019228 6.025545 4.712524 5.842405 8.148369 4.505464 8.934812 11.349111 3.017685 0.000000 5.923977 3.707757 7.230521 4.494343 8.877494 9.634782 10.619977 2.114096 6.248894 5.733698 6.987883 8.312786 8.598416 9.514794 10.250211 3.317623 1.102756 5.540726 6.907468 5.821124 6.566519 8.897790 4.617175 8.464497 11.025705 2.503904 1.788228 0.000000 6.317803 3.338555 7.384631 4.191566 9.256410 9.737580 10.858493 2.159277 6.349271 5.426830 7.278499 8.608684 8.670106 9.719388 10.580457 3.045304 1.101522 5.923603 6.985928 5.356492 6.089337 8.881450 4.554537 8.922660 11.388993 2.506584 1.785041 1.797736 0.000000 1.2371798 0.2103029 0.1844552 -14.01749 -14.01296 -14.00439 -10.03677 -10.01168 -9.99917 -9.99383 -9.98452 -9.97207 -9.96026 -9.94049 -9.91840 -1.00865 -0.96885 -0.96826 -0.92396 -0.85971 -0.84051 -0.83001 -0.81706 -0.73214 -0.69650 -0.63781 -0.63406 -0.61365 -0.59209 -0.57243 -0.55191 -0.52332 -0.50662 -0.49841 -0.47433 -0.46540 -0.45344 -0.43464 -0.42875 -0.41147 -0.40693 -0.40087 -0.39321 -0.39189 -0.37307 -0.36360 -0.35755 -0.35105 -0.34354 -0.33121 -0.32720 -0.28844 -0.26236 -0.25883 -0.24395 -0.22670 -0.22525 -0.21785 -0.20480 -0.19806 -0.08639 -0.06966 -0.01919 0.01426 0.03460 0.05467 0.06493 0.06805 0.08013 0.08588 0.09345 0.09519 0.09922 0.11047 0.12063 0.12313 0.13578 0.13945 0.15209 0.15934 0.17353 0.17826 0.18316 0.18758 0.20706 0.21024 0.21278 0.22468 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-0.00493 0.28678 1.15919 0.83120 0.82486 0.71334 0.96226 0.95714 1.17765 0.16672 0.14725 0.45156 1.17434 0.81420 0.73664 0.64346 0.75165 0.95642 0.91966 0.02993 0.20049 0.12274 1.17433 0.81427 0.73016 0.63994 0.92172 0.82650 0.88065 0.17292 0.12962 0.12824 1.17440 0.81399 0.78794 0.15403 0.91935 0.83634 0.79154 0.06290 0.07857 0.15588 1.17423 0.81405 0.75071 0.37014 0.91606 0.83030 0.87816 -0.02027 -0.03105 0.23866 1.17446 0.81431 0.78079 0.43403 0.86158 0.91098 0.78240 0.13484 0.13187 0.20075 1.17432 0.81410 0.76823 0.38353 0.87087 0.88027 0.82924 0.06299 0.10454 0.21872 1.17444 0.81420 0.78087 0.43651 0.84947 0.89551 0.80864 0.10264 0.13370 0.21321 1.17449 0.81445 0.79477 0.14230 0.85826 0.86136 0.78126 0.07528 0.05622 0.16240 1.17426 0.81445 0.73156 0.69485 0.76767 0.96785 0.94747 0.08063 0.22703 0.21345 0.50064 0.23127 0.50886 0.27044 0.49932 0.22948 0.50938 0.25379 0.50828 0.24385 0.48341 0.18677 0.49006 0.17837 0.51037 0.21625 0.50053 0.20891 0.50155 0.22399 0.51350 0.26159 0.51424 0.26459 0.0692 -4.6272 0.3887 4.6440 -119.9877 -85.7286 -100.0931 9.5397 1.3821 -4.4449 -18.0513 16.2079 1.8434 9.5397 1.3821 -4.4449 69.5024 -33.1612 -17.8779 -3.6919 -166.9057 4.8957 4.8282 -2.0116 -0.0081 -5.4338 -6466.4334 -934.5506 -221.9293 249.9367 -110.7534 230.8619 7.7212 -135.6997 32.3125 -1087.8699 -1072.4479 -212.0018 -27.3872 -31.8162 39.8098 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 0 0 224.13529999999986 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134235 0.000000 2.383140 5.310877 0.000000 2.818554 2.345167 3.349143 0.000000 3.103594 8.058217 3.723936 5.720685 0.000000 4.241771 7.592429 2.440481 5.680910 3.571013 0.000000 4.742386 9.176056 4.124288 6.970245 2.286715 2.494349 0.000000 4.368968 2.345724 5.587455 2.345257 7.332439 7.938157 8.951051 0.000000 2.853783 4.070568 1.496472 2.510657 5.053298 3.765959 5.620042 4.718163 0.000000 3.186100 2.835081 2.569284 1.459763 5.683637 4.761353 6.460117 3.708604 1.551815 0.000000 1.278060 5.691652 1.436272 3.421523 2.567858 2.964640 3.690433 5.365171 2.522115 3.223448 0.000000 2.426342 7.070123 2.362175 4.789273 1.390775 2.461643 2.318124 6.681419 3.759160 4.512614 1.436050 0.000000 3.660140 6.383870 1.405253 4.610178 4.048645 1.326941 3.622521 6.911957 2.502778 3.574238 2.487812 2.696357 0.000000 3.714506 7.875468 2.736693 5.726126 2.240798 1.386130 1.401374 7.812037 4.229718 5.121929 2.519302 1.420638 2.279078 0.000000 4.410867 9.221495 4.511280 6.914995 1.395274 3.526349 1.348960 8.653085 5.963412 6.685756 3.648268 2.233572 4.409337 2.173469 0.000000 4.058543 1.274705 4.689480 1.395014 7.035124 7.038243 8.361357 1.396006 3.647736 2.479653 4.789739 6.163730 5.916730 7.120823 8.266658 0.000000 5.808933 2.855009 7.001261 3.718189 8.761270 9.369970 10.413502 1.463733 6.025694 4.968663 6.823422 8.141682 8.306830 9.274055 10.093748 2.494127 0.000000 2.743670 4.091392 2.122660 2.586128 5.229512 4.418330 6.053095 4.444227 1.104292 2.180891 2.740663 4.053338 3.244479 4.712290 6.250687 3.564297 5.705366 0.000000 3.911896 4.490686 2.091419 3.394960 5.804800 3.822410 6.001315 5.542137 1.103648 2.184803 3.397381 4.443676 2.500916 4.605689 6.549441 4.351653 6.749889 1.790694 0.000000 4.230227 2.309730 3.453128 2.062423 6.766120 5.533900 7.426595 3.867432 2.184341 1.105549 4.275858 5.557911 4.275671 6.063150 7.734270 2.487164 4.899425 2.689969 2.362418 0.000000 3.463092 3.474466 2.659064 2.138669 5.500100 4.451145 6.096807 4.320470 2.181660 1.110071 3.288750 4.355705 3.409117 4.823808 6.383184 3.155535 5.577486 3.063729 2.678805 1.783331 0.000000 4.496332 6.345014 2.114889 4.907122 5.142679 2.083830 4.555078 7.227128 2.616424 3.654363 3.436000 3.788960 1.094428 3.286589 5.450224 6.091675 8.548564 3.435923 2.145057 4.091485 3.522416 0.000000 1.943226 3.274796 3.149873 1.027882 4.922131 5.432994 6.403399 2.567621 2.701012 2.120345 2.807430 4.138952 4.509446 5.246194 6.192441 2.136919 4.029554 2.621693 3.750014 2.962863 2.640630 5.018922 0.000000 3.036466 8.057404 4.274778 5.718537 1.020200 4.518069 3.267235 7.042927 5.443190 5.937318 2.930031 2.150956 4.840595 3.230962 2.175644 6.940832 8.421686 5.485666 6.311863 7.035105 5.829263 5.929077 4.814298 0.000000 5.285647 10.175039 5.586753 7.851174 2.182151 4.547287 2.160649 9.465129 7.025509 7.707145 4.651708 3.272968 5.487096 3.230065 1.087521 9.174957 10.882244 7.273692 7.632503 8.770205 7.387215 6.516121 7.078055 2.608195 0.000000 3.831962 3.246604 5.434921 2.502879 6.681230 7.715400 8.464430 1.020131 4.802159 3.961697 4.957445 6.186156 6.804280 7.418084 8.036269 2.095591 2.152913 4.478529 5.751277 4.372592 4.506586 7.266218 2.298444 6.287866 8.782854 0.000000 6.334338 2.345836 7.185029 3.900540 9.338937 9.554124 10.824734 2.075559 6.054994 4.921499 7.221563 8.587070 8.411576 9.613613 10.630085 2.519845 1.102014 5.807908 6.628316 4.610196 5.540949 8.513961 4.454718 9.098839 11.478399 3.000011 0.000000 6.157802 3.623318 7.477961 4.360940 9.129841 9.884053 10.869756 2.136697 6.492545 5.634976 7.240926 8.561665 8.822009 9.744845 10.494501 3.235111 1.106860 5.996034 7.217710 5.581582 6.362322 9.085075 4.544069 8.731298 11.258323 2.567971 1.795094 0.000000 6.329514 3.599511 7.654336 4.355242 9.122719 9.945523 10.840185 2.137296 6.795734 5.631813 7.370445 8.609882 8.949781 9.770179 10.447714 3.222483 1.107090 6.567212 7.564911 5.626329 6.077335 9.244165 4.591654 8.720998 11.177257 2.561987 1.794232 1.800585 0.000000 1.2185660 0.2014946 0.1766621 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 41434 LenC2= 6924 LenP2D= 22852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.41D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -827.788989248721 -827.049157907647 0.739831341074 -827.620931450101 -0.571773542454 -828.018506455106 -0.397575005005 -828.022423750628 -0.003917295522 -828.098992921563 -0.076569170935 -828.101856425647 -0.002863504084 -828.102225643908 -0.000369218260 -828.102301844173 -0.000076200265 -828.102322366063 -0.000020521890 -828.102347963709 -0.000025597646 -828.102347546095 0.000000417614 -828.102348273214 -0.000000727120 -828.102348294039 -0.000000020824 -828.102348315646 -0.000000021607 -828.102348317106 -0.000000001460 -828.102348317222 -0.000000000116 -828.102348317241 -0.000000000019 -828.102348317257 -0.000000000015 -828.102348317 19 8.245804294898e+02 -4.282140955299e+03 1.455014178476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72243763e-02 -1.82048183e+00 1.52939554e-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 28 29 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.053609432 -0.059864516 0.000772903 0.035241872 0.049097209 -0.017229938 -0.013076433 0.019896657 -0.003835223 0.007127403 0.001196376 -0.009164736 -0.003287562 0.020899322 -0.000316010 -0.016187002 -0.002250548 0.002524489 -0.009248293 -0.008357263 0.001502963 0.011203208 0.010182372 0.004662263 0.001373895 -0.002150828 -0.009090877 0.009115751 0.000963677 0.013493585 -0.046129534 0.046689492 0.000242770 -0.005919009 0.011282566 -0.000752769 0.010192785 -0.006730874 -0.001941306 0.020507376 -0.009944678 -0.001940965 0.005721132 0.014376222 -0.001225312 -0.039575626 -0.047542460 0.019264481 -0.002004548 -0.000683114 -0.009964881 -0.003192610 0.003790969 0.007851797 -0.006222468 -0.003386697 0.003396844 -0.004184344 -0.011624478 -0.000590735 -0.000321479 0.001236003 -0.006317246 -0.000031354 -0.006702975 0.000020134 0.003196006 0.000931295 0.000226505 0.003088955 -0.013362591 0.000264662 -0.000879214 -0.001547613 0.000078160 -0.006743151 -0.001445716 0.000831031 -0.006345725 -0.002619435 0.002931112 0.001694508 -0.001614419 0.000098346 0.001276029 -0.000713955 0.004207950 0.059864516 0.016266102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.117997398929 -828.118006258074 -0.000008859144 -828.118006225764 0.000000032310 -828.118006287917 -0.000000062153 -828.118006304072 -0.000000016155 -828.118006304929 -0.000000000856 -828.118006305036 -0.000000000107 -828.118006305059 -0.000000000023 -828.118006305 8 8.244599027123e+02 -4.263249669572e+03 1.445566256126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13248 0.85925 0.96419 0.87561 1.15638 1.15449 1.07756 0.33067 0.35314 0.41371 1.13250 0.85926 0.96832 0.85434 1.18625 1.10856 1.09302 0.38545 0.32454 0.42399 1.15931 0.83092 0.83554 0.70713 0.98241 0.97563 1.09531 0.10525 0.05004 0.41054 1.15909 0.83127 0.81724 0.70410 0.95671 0.96860 1.20783 0.10620 0.16651 0.49872 1.15917 0.83107 0.83524 0.72647 0.98976 1.00563 1.11990 0.10857 0.16653 0.43260 1.15977 0.83030 0.89333 0.73649 1.01294 1.04368 0.87171 0.01122 0.11988 0.26680 1.15988 0.83020 0.89829 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0.20693 0.50266 0.21930 0.51233 0.26999 0.51230 0.26952 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 28 29 O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.317471 -0.336220 -0.152080 -0.416270 -0.374950 0.053885 -0.029435 -0.406884 -0.331722 -0.354907 0.237613 0.104593 -0.232160 -0.111318 -0.212475 0.311663 -0.604824 0.258058 0.204430 0.272055 0.221957 0.248842 0.350492 0.336965 0.271275 0.294990 0.278038 0.217677 0.218181 0.00000 -4.16993720e-01 -1.82539365e+00 -4.19782687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0599 -4.6397 -1.0670 4.8773 -127.4539 -84.6129 -100.6236 7.2054 -2.8788 -5.3263 -23.2238 19.6172 3.6065 7.2054 -2.8788 -5.3263 34.1568 -34.6383 -24.8988 -5.8879 -175.0633 -22.3597 0.8884 -1.6356 -7.8046 -2.0196 -7007.6962 -957.9791 -208.4058 233.2251 -182.7328 247.2646 24.1956 -142.7628 52.8454 -1139.3415 -1134.2031 -221.2786 -50.2037 -52.9396 49.9008 0 -828.1180063 7.032E-9 1.078E-5 -17.2663217,14.584944,2.6813777,5.3570449,-2.1403223,-3.9599992 C01 [X(C9H12N6O2)] -0.4169937 -1.8253936 -0.4197827 @ -0.000000756 -0.000005519 -0.000000944 0.000008390 0.000006488 -0.000000306 0.000016372 -0.000019928 -0.000001767 0.000001305 0.000014931 0.000017233 0.000004158 -0.000018514 -0.000006141 0.000014252 0.000011046 0.000014793 -0.000008683 -0.000001208 -0.000009863 0.000019024 -0.000006220 -0.000012386 0.000010321 0.000000005 0.000010431 -0.000010513 -0.000010741 -0.000015800 -0.000015758 0.000000726 0.000008081 0.000007868 0.000026810 0.000008316 -0.000032722 0.000002617 -0.000044586 -0.000001115 -0.000026246 0.000007827 0.000004410 0.000000332 0.000016277 -0.000013664 -0.000008265 -0.000001912 0.000000157 0.000002671 0.000004711 -0.000006588 -0.000004442 -0.000002360 -0.000001088 0.000003063 0.000000492 0.000006858 0.000003054 -0.000004726 0.000003899 0.000006339 -0.000001180 0.000005024 -0.000000391 0.000011537 -0.000000340 0.000000275 -0.000007418 -0.000003235 0.000002197 0.000003778 0.000001277 -0.000002635 0.000007006 -0.000007389 0.000009225 -0.000003172 -0.000000862 0.000007611 -0.000004870 -0.000004689 0.000000783 0.000005225 0.000004084 0.000005934 0.000001725 224.13529999999986 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256335 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.13529999999986 0 1 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2174.inp" -scrdir="/scratch/" chk=000256335-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 000256335 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000034 0.078364 0.026333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.087283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.1055077459 194 456 194 62 62 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 29 29 29 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 0 0 224.13529999999986 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134234 0.000000 2.383140 5.310877 0.000000 2.818553 2.345167 3.349144 0.000000 3.103595 8.058216 3.723936 5.720685 0.000000 4.241771 7.592429 2.440481 5.680911 3.571013 0.000000 4.742386 9.176056 4.124287 6.970245 2.286715 2.494349 0.000000 4.368968 2.345724 5.587456 2.345257 7.332439 7.938158 8.951051 0.000000 2.853783 4.070568 1.496472 2.510657 5.053298 3.765959 5.620042 4.718164 0.000000 3.186100 2.835080 2.569285 1.459763 5.683637 4.761353 6.460118 3.708604 1.551815 0.000000 1.278060 5.691651 1.436271 3.421522 2.567858 2.964641 3.690434 5.365171 2.522115 3.223447 0.000000 2.426342 7.070122 2.362175 4.789273 1.390775 2.461643 2.318124 6.681420 3.759160 4.512614 1.436051 0.000000 3.660140 6.383869 1.405252 4.610178 4.048644 1.326942 3.622520 6.911957 2.502777 3.574238 2.487812 2.696357 0.000000 3.714506 7.875467 2.736692 5.726126 2.240798 1.386130 1.401374 7.812038 4.229718 5.121929 2.519302 1.420639 2.279078 0.000000 4.410867 9.221494 4.511279 6.914995 1.395274 3.526350 1.348961 8.653085 5.963411 6.685756 3.648268 2.233571 4.409337 2.173469 0.000000 4.058542 1.274705 4.689480 1.395013 7.035124 7.038243 8.361357 1.396007 3.647735 2.479652 4.789738 6.163729 5.916730 7.120822 8.266657 0.000000 5.808933 2.855010 7.001262 3.718189 8.761270 9.369971 10.413502 1.463733 6.025694 4.968663 6.823422 8.141682 8.306830 9.274055 10.093748 2.494128 0.000000 2.743670 4.091392 2.122661 2.586129 5.229512 4.418330 6.053094 4.444227 1.104293 2.180892 2.740662 4.053338 3.244479 4.712290 6.250686 3.564297 5.705366 0.000000 3.911896 4.490685 2.091419 3.394960 5.804800 3.822411 6.001315 5.542137 1.103648 2.184803 3.397380 4.443677 2.500916 4.605689 6.549440 4.351652 6.749889 1.790694 0.000000 4.230226 2.309729 3.453129 2.062423 6.766120 5.533901 7.426596 3.867432 2.184342 1.105549 4.275858 5.557912 4.275672 6.063150 7.734270 2.487163 4.899424 2.689969 2.362418 0.000000 3.463092 3.474465 2.659064 2.138669 5.500100 4.451146 6.096807 4.320471 2.181660 1.110070 3.288750 4.355706 3.409117 4.823808 6.383184 3.155535 5.577486 3.063729 2.678804 1.783331 0.000000 4.496332 6.345013 2.114890 4.907123 5.142679 2.083830 4.555078 7.227128 2.616424 3.654363 3.436000 3.788961 1.094429 3.286589 5.450224 6.091674 8.548564 3.435924 2.145058 4.091486 3.522416 0.000000 1.943225 3.274796 3.149873 1.027882 4.922130 5.432994 6.403399 2.567621 2.701012 2.120344 2.807430 4.138952 4.509446 5.246194 6.192440 2.136919 4.029555 2.621693 3.750013 2.962863 2.640630 5.018922 0.000000 3.036467 8.057403 4.274778 5.718536 1.020200 4.518070 3.267235 7.042927 5.443190 5.937318 2.930031 2.150956 4.840595 3.230963 2.175644 6.940832 8.421687 5.485666 6.311863 7.035106 5.829263 5.929078 4.814297 0.000000 5.285647 10.175038 5.586752 7.851174 2.182151 4.547287 2.160648 9.465129 7.025509 7.707145 4.651708 3.272967 5.487095 3.230065 1.087521 9.174956 10.882244 7.273691 7.632502 8.770205 7.387215 6.516121 7.078054 2.608195 0.000000 3.831962 3.246603 5.434921 2.502879 6.681231 7.715401 8.464430 1.020131 4.802160 3.961697 4.957445 6.186156 6.804280 7.418084 8.036269 2.095591 2.152913 4.478529 5.751277 4.372592 4.506586 7.266218 2.298444 6.287866 8.782853 0.000000 6.334338 2.345836 7.185030 3.900540 9.338937 9.554125 10.824734 2.075559 6.054995 4.921499 7.221563 8.587071 8.411576 9.613613 10.630085 2.519846 1.102014 5.807908 6.628316 4.610196 5.540949 8.513961 4.454718 9.098839 11.478399 3.000011 0.000000 6.157801 3.623318 7.477962 4.360940 9.129841 9.884053 10.869756 2.136696 6.492546 5.634975 7.240925 8.561665 8.822008 9.744845 10.494500 3.235112 1.106860 5.996034 7.217710 5.581582 6.362322 9.085075 4.544069 8.731298 11.258322 2.567970 1.795095 0.000000 6.329514 3.599512 7.654336 4.355241 9.122719 9.945524 10.840185 2.137296 6.795735 5.631813 7.370444 8.609883 8.949781 9.770179 10.447713 3.222484 1.107090 6.567213 7.564911 5.626329 6.077335 9.244165 4.591655 8.720998 11.177257 2.561987 1.794232 1.800585 0.000000 C9H12N6O2 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 0 0 224.13529999999986 AuxInfo=1/0/N:17,10,9,15,13,12,14,11,16,8,4,5,7,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:29O1O1NNNN2N2NCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s1s3;s5s11;s3s6;s6s7s12;s5s7;s2s4s8;s8;s9;s9;s10;s10;s13;s4;s5;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2185659 0.2014946 0.1766621 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= 41434 LenC2= 6924 LenP2D= 22852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.41D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -827.797043078212 -826.966635997989 0.830407080223 -827.627315017611 -0.660679019622 -828.025881198204 -0.398566180593 -828.029868767722 -0.003987569519 -828.113389725504 -0.083520957782 -828.116796031562 -0.003406306058 -828.117762596070 -0.000966564508 -828.117879508277 -0.000116912207 -828.117906724655 -0.000027216378 -828.118012606924 -0.000105882269 -828.118012155665 0.000000451259 -828.118012979114 -0.000000823449 -828.118013021748 -0.000000042634 -828.118013063969 -0.000000042221 -828.118013068272 -0.000000004302 -828.118013068541 -0.000000000269 -828.118013068591 -0.000000000050 -828.118013068604 -0.000000000014 -828.118013069 19 8.244598839499e+02 -4.263249749224e+03 1.445566344460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 3.97D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 2.42D+02 3.03D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 8.30D-01 1.00D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 7.54D-04 2.67D-03. 71 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.55D-07 3.53D-05. 10 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 9.77D-12 3.93D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.51D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.283 -3.912 154.072 -13.499 -2.668 76.579 370.286 7.816 325.768 -40.336 -16.342 123.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.700S 2018-02-24T11:32:39.000+01:00 -18.76864 -18.70991 -14.09298 -14.09185 -14.02776 -14.02057 -14.01083 -14.00216 -10.04180 -10.00887 -10.00374 -9.99574 -9.98719 -9.97724 -9.96603 -9.94113 -9.91609 -0.98988 -0.96964 -0.93829 -0.92940 -0.86616 -0.83741 -0.83263 -0.81792 -0.74015 -0.70484 -0.64577 -0.64099 -0.61538 -0.59367 -0.57668 -0.55638 -0.52951 -0.50760 -0.50319 -0.48027 -0.47141 -0.46035 -0.44039 -0.43124 -0.40989 -0.40717 -0.40452 -0.39299 -0.39045 -0.37135 -0.36516 -0.35693 -0.35560 -0.34231 -0.32754 -0.32127 -0.28992 -0.26612 -0.26462 -0.24659 -0.23386 -0.22805 -0.20106 -0.19835 -0.19348 -0.09149 -0.07586 -0.02510 0.02529 0.02922 0.05615 0.05902 0.06411 0.07381 0.08503 0.08957 0.09464 0.10111 0.11518 0.12254 0.12724 0.13592 0.14397 0.15529 0.15924 0.17040 0.17914 0.18611 0.18931 0.20345 0.20888 0.21440 0.21811 0.22524 0.22982 0.23868 0.24862 0.26420 0.27193 0.27351 0.27693 0.27983 0.28721 0.29584 0.30521 0.30671 0.31732 0.32829 0.33968 0.34486 0.35114 0.36011 0.36631 0.37804 0.38770 0.40341 0.40645 0.41609 0.43876 0.44798 0.46019 0.46409 0.48180 0.50220 0.50509 0.51324 0.52168 0.53045 0.54331 0.55333 0.55781 0.58403 0.60091 0.61189 0.62727 0.63822 0.66205 0.67096 0.68414 0.71037 0.73250 0.74506 0.78005 0.78386 0.79680 0.81017 0.81193 0.82173 0.83938 0.85765 0.87341 0.88544 0.90780 0.91877 0.94269 0.95544 0.97348 0.99469 1.00934 1.02477 1.04917 1.06674 1.07652 1.09514 1.09667 1.11718 1.12902 1.17508 1.18933 1.19910 1.23152 1.27648 1.34682 1.37414 1.39980 1.43995 1.46510 1.49650 1.67366 1.70188 22.30580 22.37914 22.40870 22.46766 22.49939 22.55601 22.56532 22.60697 22.65649 31.42765 31.45486 31.47351 31.48367 31.51349 31.53016 41.54233 41.56615 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 28 29 O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.317418 -0.336214 -0.152024 -0.416458 -0.374900 0.053857 -0.029420 -0.406868 -0.332006 -0.354920 0.237574 0.104464 -0.232146 -0.111179 -0.212490 0.311813 -0.604754 0.258154 0.204495 0.272046 0.222004 0.248833 0.350501 0.336963 0.271268 0.294984 0.278025 0.217647 0.218168 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 O O N N N N N N C C C C C C C C C -0.317418 -0.336214 -0.152024 -0.065957 -0.037936 0.053857 -0.029420 -0.111884 0.130643 0.139130 0.237574 0.104464 0.016686 -0.111179 0.058778 0.311813 0.109085 0.00000 3.29085445e-01 -1.80191009e+00 5.71933584e-01 2.12283150e+02 -3.91177773e+00 1.54072169e+02 -1.34993617e+01 -2.66813435e+00 7.65790155e+01 -9.2134 -4.6009 -0.0007 0.0006 0.0007 4.6691 16.5384 43.4413 58.6483 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 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|A|A|A|A|A|A 16.0937 43.3854 58.6363 68.5816 98.2324 119.8676 147.7792 172.3838 173.7314 220.8434 232.5451 262.9509 312.5105 314.8654 340.3733 433.7546 447.7512 487.7184 490.4615 531.5658 566.7629 590.6333 614.6590 663.1903 674.2946 675.5791 690.8062 703.9469 718.4409 762.2468 776.1426 831.6437 871.9882 882.5915 888.6141 910.9394 951.3369 1007.9948 1042.8171 1063.0610 1076.4504 1102.1724 1126.9643 1132.3953 1150.1079 1186.2598 1206.7307 1239.2713 1246.2486 1257.8610 1309.5297 1327.5814 1338.2329 1346.9795 1354.0779 1383.4560 1388.1867 1420.1864 1448.2607 1458.8893 1471.0892 1474.3549 1477.5811 1488.1089 1488.9370 1525.4958 1535.2863 1630.5002 1650.0849 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