Gaussian 09 GINC-KIMIK2026 CBGUSER 000262558 EM64L-G09RevD.01 7-Mar-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 274.12289999999985 0 1 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17290.inp" -scrdir="/scratch/" chk=000262558.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 000262558 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R31 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 17 17 18 18 19 20 12 30 16 31 16 9 9 10 10 11 13 23 15 19 12 16 21 14 22 15 17 24 25 26 18 20 27 19 28 20 29 1.428 0.9933 1.3671 1.0007 1.205 1.2171 1.2302 1.221 1.2194 1.4709 1.3677 1.0556 1.458 1.467 1.5718 1.5344 1.1266 1.5168 1.1146 1.4375 1.4361 1.0946 1.1026 1.1005 1.4093 1.3709 1.0941 1.3897 1.1067 1.4237 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 11 11 13 4 4 5 6 6 7 8 8 8 12 12 16 1 1 1 11 11 14 8 8 15 12 12 12 24 24 25 9 9 13 2 2 3 13 13 20 15 15 19 10 10 18 17 17 19 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 13 23 23 5 15 15 7 19 19 12 16 21 16 21 21 11 14 22 14 22 22 15 17 17 24 25 26 25 26 26 13 18 18 3 11 11 20 27 27 19 28 28 18 20 20 19 29 29 110.7267 113.302 123.8685 114.8993 121.1944 123.7879 118.1684 118.0436 125.0148 117.3419 117.6433 109.3821 108.7702 111.4657 108.6814 109.3462 109.1476 108.5821 105.4178 109.6594 111.9999 108.9923 112.0744 120.8675 121.2214 117.9104 112.6938 110.1387 112.066 107.8998 108.2983 105.403 123.1183 116.938 119.9434 121.7473 109.2813 128.9582 121.3005 119.2521 119.425 120.3728 119.3785 120.2487 120.3392 119.2469 120.413 120.0473 121.3982 118.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 30 30 30 31 31 13 13 13 23 23 23 11 11 23 23 4 4 5 5 6 6 7 7 8 8 8 16 16 16 21 21 21 8 8 12 12 21 21 1 1 1 11 11 11 22 22 22 8 8 17 17 8 8 15 15 9 9 13 13 13 13 27 27 15 15 28 28 10 10 18 18 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 16 16 11 11 11 11 11 11 13 13 13 13 15 15 15 15 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 11 14 22 3 11 12 16 21 12 16 21 15 17 15 17 13 18 13 18 18 20 18 20 1 14 22 1 14 22 1 14 22 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 9 18 9 18 20 27 20 27 19 28 19 28 19 29 19 29 10 20 10 20 17 29 17 29 69.5424 -170.2804 -49.4503 2.2216 -178.9899 155.8785 -85.5548 34.8351 -21.9007 96.6661 -142.9441 -175.3912 4.9208 2.2538 -177.4342 179.525 -0.2744 -0.3753 179.8253 -179.894 -0.2366 0.1514 179.8089 44.5164 -71.4813 163.9276 -74.1056 169.8967 45.3056 166.8374 50.8398 -73.7514 98.9064 -82.4185 -142.087 36.5881 -22.9055 155.7696 178.5665 58.0229 -58.9725 -63.5327 175.9236 58.9283 59.3289 -61.2147 -178.21 -0.5636 179.23 179.1344 -1.072 -179.1845 2.5516 1.1186 -177.1453 -179.9983 0.0847 0.1956 -179.7214 -0.2751 179.9713 177.9859 -1.7677 -179.6663 0.6802 0.25 -179.4035 179.696 -0.5434 -0.6467 179.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8826 LenP2D= 28716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.90D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00514 0.00659 0.00805 0.00868 0.00942 0.01273 0.01507 0.01570 0.01643 0.01794 0.01850 0.01941 0.02048 0.02075 0.02116 0.02127 0.02221 0.02320 0.03912 0.04358 0.05117 0.05182 0.05578 0.05740 0.05848 0.06614 0.07408 0.09633 0.09846 0.14156 0.15528 0.15871 0.15998 0.15999 0.16004 0.16012 0.16106 0.16742 0.16895 0.17688 0.18630 0.20016 0.20811 0.22009 0.22779 0.23314 0.24456 0.24757 0.24976 0.24997 0.25000 0.25101 0.25623 0.26189 0.29249 0.30092 0.30634 0.30757 0.31574 0.32243 0.33048 0.33386 0.33618 0.33793 0.34304 0.34559 0.35780 0.36664 0.37229 0.39092 0.40646 0.40902 0.41789 0.43719 0.46196 0.47528 0.49082 0.49737 0.50965 0.53457 0.62927 0.82390 0.86402 0.95134 0.96480 1.01669 RFO step: Lambda=-7.21186974D-08. 1 2 0.00102235 0.00000035 0.00000036 0.00000032 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 R31 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 D68 D69 D70 D71 2.77054 1.88376 2.62797 1.88420 2.36746 2.43335 2.47373 2.44712 2.44172 2.77094 2.59177 1.96164 2.77435 2.78230 2.95729 2.91244 2.08539 2.89162 2.09998 2.74087 2.71972 2.08753 2.08286 2.08474 2.66426 2.63116 2.06313 2.64517 2.06558 2.68458 2.06581 1.89011 1.93213 2.19795 2.04127 2.04391 2.13637 2.07813 2.06868 2.16708 2.05209 2.06401 1.89885 1.92374 1.93340 1.90266 1.91208 1.89290 1.91038 1.86613 1.92992 1.96412 1.87324 1.92073 2.13261 2.11894 2.03162 1.94045 1.90492 1.93592 1.89587 1.90221 1.88316 2.13255 2.02777 2.12285 2.14360 1.95227 2.18732 2.12781 2.07814 2.07658 2.08290 2.08967 2.11061 2.08493 2.08594 2.11228 2.08863 2.11782 2.07668 1.10172 -3.04931 -0.95840 0.02838 -3.11223 2.67900 -1.51885 0.57621 -0.45016 1.63518 -2.55295 -3.05418 0.08138 0.07496 -3.07267 3.10694 -0.02848 -0.03615 3.11162 -3.13953 -0.00737 0.00293 3.13509 0.88141 -1.19094 2.97659 -1.21702 2.99382 0.87816 2.99731 0.92496 -1.19069 1.70594 -1.43463 -2.49422 0.64839 -0.41339 2.72922 3.11848 1.02747 -1.04507 -1.06662 3.12554 1.05301 1.02168 -1.06934 3.14131 -0.02159 3.11350 3.12576 -0.02234 -3.11146 0.06963 0.02443 -3.07766 3.14103 0.00148 0.00557 -3.13397 -0.00976 -3.13943 3.09238 -0.03729 -3.14072 0.01045 -0.00120 -3.13322 -3.14051 -0.01056 -0.00850 3.12145 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00013 0.00000 -0.00001 0.00000 0.00000 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0.00003 0.00002 -0.00008 -0.00003 0.00001 0.00006 0.00010 0.00014 0.00011 0.00005 0.00009 0.00006 0.00003 0.00007 0.00003 0.00055 0.00048 0.00052 0.00045 0.00054 0.00047 -0.00023 -0.00023 -0.00021 -0.00022 -0.00021 -0.00019 -0.00016 -0.00016 -0.00014 -0.00008 -0.00007 0.00008 0.00009 0.00009 0.00008 -0.00007 -0.00008 -0.00004 -0.00004 -0.00005 -0.00004 0.00000 0.00006 0.00001 0.00007 0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00005 -0.00004 0.00003 0.00003 -0.00004 0.00025 0.00004 0.00001 0.00002 0.00004 0.00003 -0.00007 0.00007 0.00002 0.00011 0.00008 0.00004 0.00006 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00009 0.00007 0.00007 0.00004 -0.00011 -0.00008 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00005 -0.00003 0.00002 -0.00003 0.00004 0.00008 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00006 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00012 0.00012 0.00001 0.00005 -0.00004 -0.00001 -0.00005 0.00003 0.00002 -0.00005 -0.00002 0.00008 -0.00006 0.00004 0.00002 -0.00007 -0.00004 -0.00010 0.00002 0.00009 -0.00056 -0.00054 -0.00054 -0.00014 -0.00011 -0.00012 0.00024 0.00007 -0.00019 -0.00036 -0.00011 -0.00007 -0.00015 -0.00011 0.00001 0.00006 -0.00005 0.00000 0.00009 0.00005 0.00009 0.00010 0.00007 0.00011 0.00007 0.00004 0.00008 0.00014 0.00022 0.00019 0.00027 0.00018 0.00026 0.00051 0.00053 0.00048 0.00059 0.00061 0.00056 0.00057 0.00059 0.00055 0.00002 -0.00003 0.00018 0.00014 0.00003 0.00001 -0.00014 -0.00015 -0.00011 -0.00001 -0.00007 0.00003 0.00007 -0.00006 0.00009 -0.00004 0.00005 0.00001 -0.00005 -0.00010 -0.00005 0.00008 0.00000 0.00012 -0.00004 0.00005 -0.00008 0.00003 0.00001 -0.00002 0.00017 0.00004 0.00002 -0.00001 -0.00001 0.00009 -0.00012 -0.00006 -0.00001 0.00008 0.00013 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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0.00002 0.00004 0.00011 2.77050 1.88381 2.62789 1.88422 2.36747 2.43333 2.47390 2.44715 2.44173 2.77093 2.59176 1.96172 2.77423 2.78224 2.95729 2.91252 2.08552 2.89164 2.10002 2.74087 2.71971 2.08752 2.08284 2.08471 2.66433 2.63116 2.06314 2.64516 2.06557 2.68458 2.06579 1.89009 1.93216 2.19794 2.04134 2.04384 2.13625 2.07824 2.06870 2.16704 2.05210 2.06404 1.89883 1.92374 1.93336 1.90273 1.91203 1.89294 1.91050 1.86606 1.92985 1.96411 1.87328 1.92071 2.13260 2.11895 2.03162 1.94043 1.90491 1.93595 1.89587 1.90221 1.88316 2.13251 2.02781 2.12286 2.14341 1.95238 2.18740 2.12782 2.07811 2.07659 2.08286 2.08971 2.11061 2.08491 2.08593 2.11231 2.08862 2.11781 2.07669 1.10158 -3.04943 -0.95862 0.02843 -3.11217 2.67797 -1.51980 0.57527 -0.45094 1.63447 -2.55364 -3.05402 0.08120 0.07487 -3.07309 3.10688 -0.02851 -0.03627 3.11152 -3.13960 -0.00734 0.00290 3.13515 0.88159 -1.19075 2.97679 -1.21686 2.99398 0.87833 2.99740 0.92506 -1.19058 1.70664 -1.43393 -2.49350 0.64911 -0.41266 2.72995 3.11876 1.02776 -1.04479 -1.06625 3.12594 1.05338 1.02209 -1.06891 -3.14147 -0.02165 3.11341 3.12602 -0.02212 -3.11134 0.06972 0.02423 -3.07789 3.14087 0.00143 0.00545 -3.13399 -0.00968 -3.13943 3.09248 -0.03727 -3.14064 0.01043 -0.00122 -3.13334 -3.14057 -0.01054 -0.00846 3.12156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000016 0.003904 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077003e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 17 17 18 18 19 20 12 30 16 31 16 9 9 10 10 11 13 23 15 19 12 16 21 14 22 15 17 24 25 26 18 20 27 19 28 20 29 1.4661 0.9968 1.3907 0.9971 1.2528 1.2877 1.309 1.295 1.2921 1.4663 1.3715 1.0381 1.4681 1.4723 1.5649 1.5412 1.1035 1.5302 1.1113 1.4504 1.4392 1.1047 1.1022 1.1032 1.4099 1.3924 1.0918 1.3998 1.0931 1.4206 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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 16 11 11 13 4 4 5 6 6 7 8 8 8 12 12 16 1 1 1 11 11 14 8 8 15 12 12 12 24 24 25 9 9 13 2 2 3 13 13 20 15 15 19 10 10 18 17 17 19 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 13 23 23 5 15 15 7 19 19 12 16 21 16 21 21 11 14 22 14 22 22 15 17 17 24 25 26 25 26 26 13 18 18 3 11 11 20 27 27 19 28 28 18 20 20 19 29 29 108.2956 110.7027 125.9333 116.9559 117.1071 122.4049 119.0683 118.5267 124.1646 117.5763 118.259 108.7959 110.2219 110.7757 109.0143 109.5539 108.4553 109.4566 106.9211 110.5763 112.5356 107.3285 110.0498 122.1895 121.4063 116.4034 111.1798 109.144 110.9198 108.6254 108.9889 107.8969 122.1862 116.1827 121.6302 122.8192 111.8568 125.324 121.9146 119.0685 118.979 119.3411 119.7295 120.9293 119.4575 119.5155 121.0248 119.6695 121.342 118.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 30 30 30 31 31 13 13 13 23 23 23 11 11 23 23 4 4 5 5 6 6 7 7 8 8 8 16 16 16 21 21 21 8 8 12 12 21 21 1 1 1 11 11 11 22 22 22 8 8 17 17 8 8 15 15 9 9 13 13 13 13 27 27 15 15 28 28 10 10 18 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 12 12 12 16 16 11 11 11 11 11 11 13 13 13 13 15 15 15 15 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 11 14 22 3 11 12 16 21 12 16 21 15 17 15 17 13 18 13 18 18 20 18 20 1 14 22 1 14 22 1 14 22 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 9 18 9 18 20 27 20 27 19 28 19 28 19 29 19 29 10 20 10 20 17 29 17 63.1239 -174.7127 -54.9124 1.6259 -178.3174 153.4953 -87.0235 33.0141 -25.7923 93.6888 -146.2735 -174.9916 4.6625 4.2951 -176.0508 178.0146 -1.6316 -2.0711 178.2827 -179.8816 -0.4221 0.1679 179.6275 50.5008 -68.236 170.5461 -69.7302 171.533 50.3151 171.733 52.9962 -68.2217 97.7434 -82.1982 -142.9081 37.1502 -23.6853 156.373 178.676 58.8694 -59.878 -61.1131 179.0804 60.333 58.5378 -61.2688 -180.0162 -1.2368 178.3904 179.0928 -1.2801 -178.2732 3.9897 1.4 -176.3371 179.9676 0.0848 0.3192 -179.5635 -0.5589 -179.8759 177.1801 -2.1368 -179.9502 0.5987 -0.0689 -179.5201 -179.9382 -0.6051 -0.4873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 274.12289999999985 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.352908 0.000000 2.985960 2.248228 0.000000 5.835017 6.916306 6.758947 0.000000 3.704813 5.616162 5.032512 2.158717 0.000000 9.025264 6.725310 8.311846 6.150474 7.026663 0.000000 8.976153 7.603663 8.720673 4.765899 6.204263 2.164779 0.000000 2.721041 3.195023 3.181260 4.148692 2.598590 6.307471 6.334236 0.000000 4.718343 5.786613 5.616735 1.217066 1.230234 5.990012 5.009275 2.936195 0.000000 8.372328 6.600249 7.916518 4.977717 6.022762 1.220970 1.219398 5.664304 4.920621 0.000000 2.437238 2.368226 2.476212 5.616328 3.950923 7.028438 7.420866 1.470885 4.402764 6.593209 0.000000 1.427982 3.620801 2.944396 6.253591 4.290685 8.468504 8.711706 2.483652 5.066900 7.965647 1.571791 0.000000 4.082000 3.518108 4.110171 3.622814 2.824277 4.967249 4.990668 1.367720 2.546043 4.296676 2.505278 3.761678 0.000000 2.343377 4.788600 4.442520 6.302073 4.474517 8.657004 8.806759 3.093622 5.206443 8.123490 2.560726 1.516782 4.168681 0.000000 4.890293 4.857108 5.225747 2.298361 2.307795 4.727743 4.145709 2.440145 1.458026 3.774139 3.817485 4.860381 1.437456 5.086826 0.000000 3.034660 1.367053 1.205037 6.347027 4.739167 7.370340 7.909574 2.443422 5.165225 7.032680 1.534397 2.523866 3.252712 3.878167 4.538145 0.000000 5.059049 3.111382 4.467754 4.759612 4.251883 4.097886 4.720696 2.443217 3.827196 3.751674 2.933718 4.415816 1.436104 4.850675 2.461964 3.423290 0.000000 6.277157 5.628683 6.342277 2.677289 3.555338 3.559198 2.737321 3.717097 2.444087 2.478484 4.968619 6.141705 2.464668 6.305659 1.409263 5.589289 2.813612 0.000000 6.906083 5.369680 6.550643 4.066931 4.731029 2.299625 2.301959 4.197476 3.732333 1.467015 5.163389 6.519560 2.829803 6.729555 2.428513 5.663381 2.420835 1.389678 0.000000 6.377576 4.206200 5.710909 4.936811 5.011615 2.727926 3.582906 3.693742 4.279510 2.493935 4.303499 5.768226 2.446877 6.089315 2.822992 4.709009 1.370854 2.441527 1.423652 0.000000 3.394764 2.411502 3.303606 6.112467 4.678994 6.637920 7.282013 2.155376 4.938112 6.352714 1.126632 2.216549 2.726242 2.745160 4.113033 2.181218 2.675011 5.060447 5.003669 3.964181 0.000000 2.086270 3.627735 2.885883 7.325596 5.351333 9.172733 9.592640 3.422848 6.128842 8.772024 2.203016 1.114638 4.649834 2.194034 5.848884 2.637090 5.093697 7.089171 7.346271 6.453642 2.634319 0.000000 2.229425 4.024235 3.437769 3.786195 1.858448 7.050022 6.795410 1.055616 2.597395 6.279734 2.141323 2.533670 2.116738 3.057991 2.672844 3.025540 3.407192 4.073009 4.829392 4.559294 3.006033 3.564241 0.000000 3.327287 4.839507 4.938536 6.893767 5.248014 8.500918 8.858939 3.587110 5.808127 8.093761 2.867414 2.186301 4.448256 1.094616 5.465850 4.194330 4.837725 6.541251 6.769448 6.003358 2.600942 2.565669 3.815846 0.000000 2.576371 5.686185 5.041459 6.963811 5.057186 9.730250 9.796344 4.037972 5.925924 9.162151 3.518730 2.160564 5.179529 1.102625 5.999363 4.677930 5.937530 7.257938 7.767388 7.177420 3.787997 2.543509 3.800423 1.776482 0.000000 2.612116 5.170918 4.877412 5.391097 3.686332 8.172060 8.102889 2.802293 4.369740 7.529888 2.824029 2.183066 3.718498 1.100464 4.385704 4.270524 4.590839 5.591422 6.158831 5.725956 3.060342 3.119478 2.615823 1.779214 1.752536 0.000000 4.957415 2.303786 4.030071 5.742552 4.951100 4.756275 5.681041 2.688726 4.724930 4.625787 2.584033 4.099218 2.189771 4.660650 3.454792 2.888237 1.094118 3.907219 3.412465 2.133088 2.084302 4.568552 3.740780 4.517715 5.746870 4.650698 0.000000 7.017899 6.684200 7.250166 2.334892 3.859451 3.915238 2.444373 4.613074 2.634144 2.706018 5.949086 7.021006 3.465679 7.111145 2.177373 6.578984 3.920261 1.106675 2.169194 3.447630 6.102362 8.014157 4.789534 7.404690 7.998288 6.300237 5.013775 0.000000 7.202589 4.471739 6.271631 6.000978 6.099375 2.398560 3.894777 4.597947 5.377185 2.684264 4.966790 6.460261 3.452802 6.793649 3.921507 5.235924 2.158033 3.423108 2.174986 1.099075 4.457323 7.023683 5.532023 6.570727 7.895126 6.534247 2.481191 4.335794 0.000000 0.993311 4.124176 2.337534 6.193643 4.095393 9.267971 9.266077 3.068823 5.086072 8.642781 2.704704 2.007435 4.390786 3.231629 5.227428 2.758744 5.296975 6.592202 7.184130 6.616064 3.752202 2.310610 2.649366 4.127004 3.456988 3.571568 5.133217 7.343282 7.406860 0.000000 5.003482 1.000679 2.399581 7.556573 6.304965 7.153957 8.098465 4.035490 6.467558 7.095848 3.279488 4.410933 4.313568 5.679407 5.561877 1.988084 3.867230 6.260453 5.952480 4.811292 3.402250 4.285701 4.785371 5.763205 6.516296 6.098790 3.104959 7.284134 4.972311 4.603078 0.000000 0.5380514 0.2006425 0.1639693 -18.79694 -18.78668 -14.23526 -14.22405 -14.06316 -10.07749 -10.00975 -9.99504 -9.99369 -9.98627 -9.97498 -9.95557 -9.95240 -9.94347 -9.90702 -1.18500 -1.17492 -1.08151 -1.01400 -1.00454 -0.99628 -0.97339 -0.91199 -0.83746 -0.78214 -0.75601 -0.73341 -0.69552 -0.67073 -0.65090 -0.61149 -0.59380 -0.55945 -0.55489 -0.52894 -0.51660 -0.50999 -0.50560 -0.50165 -0.50009 -0.48836 -0.47820 -0.46380 -0.46072 -0.45021 -0.43975 -0.43075 -0.42517 -0.40859 -0.40124 -0.39294 -0.38792 -0.37140 -0.36414 -0.35414 -0.34294 -0.32579 -0.32227 -0.30875 -0.28827 -0.28272 -0.27927 -0.27418 -0.27343 -0.26310 -0.25790 -0.25513 -0.24422 -0.22473 -0.13353 -0.12265 -0.08634 -0.06169 -0.03902 0.00072 0.02894 0.05213 0.05873 0.07353 0.08039 0.08473 0.09528 0.10028 0.10768 0.11779 0.12469 0.13663 0.13933 0.15389 0.15700 0.15778 0.16276 0.17336 0.18370 0.19728 0.20086 0.20283 0.22299 0.22480 0.23090 0.23653 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6.686096 2.425101 5.786095 2.432078 1.399765 0.000000 6.484394 4.404982 5.894020 5.004339 5.084685 2.773108 3.658958 3.726227 4.289284 2.499363 4.374626 5.804347 2.475624 6.079205 2.822864 4.845278 1.392351 2.455058 1.420618 0.000000 3.421504 2.467152 3.307400 6.195521 4.684458 6.746952 7.403375 2.125047 4.949180 6.417690 1.103539 2.196092 2.732347 2.768363 4.134108 2.160993 2.713771 5.107381 5.054122 4.027829 0.000000 2.128279 3.661371 2.919240 7.378549 5.317018 9.229329 9.651287 3.400956 6.122413 8.781310 2.172525 1.111262 4.632034 2.177680 5.845978 2.650480 5.095690 7.093415 7.348721 6.471653 2.553351 0.000000 2.345877 4.060340 3.420975 3.823632 1.825833 7.080849 6.801588 1.038053 2.566649 6.247148 2.146533 2.557618 2.063010 3.062533 2.635902 3.036234 3.370269 4.038485 4.793971 4.536342 2.988267 3.600297 0.000000 3.386439 4.908934 4.937821 6.820545 5.155724 8.452446 8.794107 3.506544 5.696392 7.989941 2.847448 2.187047 4.348735 1.104671 5.356377 4.199406 4.764075 6.429075 6.662394 5.928421 2.592524 2.523027 3.781396 0.000000 2.629876 5.745359 5.001597 6.953629 5.001978 9.758207 9.798525 4.022672 5.884706 9.131306 3.519993 2.159282 5.151455 1.102203 5.968995 4.682334 5.930253 7.222285 7.736878 7.173458 3.788165 2.508734 3.842380 1.792452 0.000000 2.665491 5.254718 4.837437 5.312689 3.574996 8.185058 8.068525 2.754582 4.258358 7.470920 2.836647 2.182658 3.654707 1.103199 4.300950 4.281490 4.566243 5.509162 6.097227 5.702626 3.104031 3.101039 2.586161 1.797337 1.783041 0.000000 5.053167 2.476216 4.186089 5.818274 4.989795 4.806257 5.764405 2.694056 4.729230 4.642986 2.645133 4.145930 2.188634 4.692108 3.450918 2.995389 1.091763 3.922132 3.417425 2.145589 2.138415 4.591337 3.720319 4.494675 5.774410 4.673613 0.000000 7.085275 6.833153 7.351712 2.348901 3.930082 3.991323 2.458913 4.637518 2.625666 2.707621 5.984730 7.006972 3.482581 7.028502 2.170470 6.672448 3.924366 1.093056 2.174147 3.449700 6.131943 7.999692 4.742992 7.268152 7.937952 6.189525 5.015068 0.000000 7.304545 4.671180 6.468169 6.061595 6.164501 2.425740 3.978557 4.620256 5.381204 2.695397 5.034157 6.498169 3.471834 6.790870 3.915585 5.371018 2.171887 3.432990 2.172161 1.093177 4.521819 7.040220 5.504609 6.504990 7.892657 6.521361 2.490252 4.337373 0.000000 0.996842 4.048945 2.138049 6.314524 4.093327 9.371523 9.367234 3.082858 5.142560 8.696256 2.664920 2.015127 4.408245 3.278127 5.279743 2.663331 5.318810 6.649126 7.231902 6.663481 3.689660 2.356534 2.727777 4.154175 3.521464 3.600796 5.149905 7.390468 7.442996 0.000000 4.965010 0.997073 2.425294 7.726693 6.323511 7.469233 8.408974 4.073697 6.548013 7.359674 3.309258 4.423148 4.430365 5.734050 5.689615 1.976984 4.067723 6.452490 6.184013 5.068329 3.448253 4.297000 4.779255 5.818025 6.534480 6.142729 3.310151 7.455562 5.255275 4.450348 0.000000 0.5298436 0.1947571 0.1597996 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= 214 214 214 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8799 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.14D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1076.43352787943 -1076.53084274725 -0.097314867823 -1074.56247825757 1.968364489688 -1076.59891340276 -2.036435145198 -1076.56746688348 0.031446519285 -1076.93111943938 -0.363652555901 -1076.86506433191 0.066055107476 -1076.97794665572 -0.112882323810 -1077.02245779190 -0.044511136183 -1077.02832035914 -0.005862567241 -1077.03146057320 -0.003140214059 -1077.03169952422 -0.000238951023 -1077.03171983196 -0.000020307741 -1077.03172494165 -0.000005109689 -1077.03188780812 -0.000162866464 -1077.03188575997 0.000002048143 -1077.03188867253 -0.000002912559 -1077.03188864678 0.000000025752 -1077.03188874224 -0.000000095456 -1077.03188879797 -0.000000055738 -1077.03188879975 -0.000000001781 -1077.03188879989 -0.000000000132 -1077.03188879996 -0.000000000077 -1077.03188879999 -0.000000000025 -1077.03188880 24 1.073787960461e+03 -5.726251908257e+03 1.973874562592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58972489e+00 2.04374973e+00 -5.42584756e-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 30 31 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006003823 -0.019216785 0.020105377 0.014681213 0.027499753 -0.002064106 -0.045358919 -0.024899662 0.052742137 0.072802472 -0.064172691 0.017521897 -0.094214534 -0.022914938 0.006332179 0.023644040 0.092665327 -0.024906180 0.063491359 -0.073721928 0.019710066 -0.018824002 -0.004736870 -0.003981008 0.017754783 0.067284534 -0.018488506 -0.069686510 -0.016927989 0.004807827 -0.002073297 0.003204767 -0.009126020 0.006550202 0.010653889 -0.005219493 -0.006814639 -0.007435635 0.002532318 -0.003745785 -0.006254611 -0.009210558 0.012216840 0.019670830 -0.004755991 0.031110965 0.012205234 -0.048194223 -0.016254539 -0.001400456 -0.000719291 0.008385050 -0.015312392 0.004218328 -0.017193489 0.005901121 -0.001350470 0.021501337 0.006844555 -0.002519263 -0.003702342 -0.007839829 0.011444911 0.004399657 0.001402704 -0.003967018 0.010292934 0.012924161 -0.003565887 0.001004505 0.005369460 -0.003795204 -0.002200080 0.001725825 0.001249514 0.003671399 0.000706120 0.002997820 0.001939252 -0.001989328 0.001062607 -0.005729346 0.005819966 -0.001728803 -0.001231237 -0.003322349 0.000840471 0.000384380 0.000896584 0.000190313 -0.000797843 -0.004629368 -0.002163743 0.094214534 0.026122803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.06660447789 -1077.06665672076 -0.000052242875 -1077.06665220155 0.000004519211 -1077.06674079431 -0.000088592757 -1077.06673930457 0.000001489736 -1077.06674090853 -0.000001603959 -1077.06674053612 0.000000372410 -1077.06674131680 -0.000000780682 -1077.06674143664 -0.000000119840 -1077.06674143806 -0.000000001421 -1077.06674143920 -0.000000001136 -1077.06674143926 -0.000000000065 -1077.06674143932 -0.000000000054 -1077.06674144 13 1.072495557378e+03 -5.681640878391e+03 1.952405347060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V V V V V -18.863594 -18.820109 -18.814867 -18.813533 -18.803876 -18.803866 -18.782790 -14.226814 -14.216266 -14.071080 -10.087794 -10.019902 -10.003437 -10.001281 -9.995104 -9.988804 -9.964211 -9.962076 -9.954048 -9.911497 -1.122647 -1.113056 -1.069743 -0.990974 -0.967476 -0.957715 -0.957372 -0.917553 -0.841615 -0.783635 -0.760986 -0.736758 -0.696299 -0.675371 -0.656648 -0.616232 -0.599567 -0.563855 -0.560949 -0.532014 -0.516282 -0.503503 -0.501969 -0.484800 -0.483853 -0.477927 -0.473654 -0.466222 -0.460154 -0.448947 -0.439946 -0.433589 -0.427850 -0.414168 -0.406560 -0.396609 -0.388650 -0.370646 -0.365044 -0.362661 -0.347292 -0.329703 -0.326762 -0.311813 -0.286798 -0.282356 -0.279866 -0.273620 -0.270680 -0.262090 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0.40144 1.13276 0.85883 0.99107 0.92887 1.33823 0.91263 1.03468 0.43628 0.21542 0.36373 1.13277 0.85882 0.99187 0.92989 1.17222 1.06501 1.04747 0.34518 0.29408 0.36678 1.15911 0.83108 0.81806 0.76723 0.94433 1.03276 1.13764 0.06217 0.22784 0.41918 1.15965 0.83048 0.89145 0.65214 0.94306 0.99377 0.97430 0.05696 0.17053 0.30348 1.15965 0.83048 0.89341 0.64450 0.99984 0.94703 0.96537 0.17080 0.07563 0.29703 1.17430 0.81405 0.73248 0.61162 0.85302 0.87272 0.89172 0.03717 0.08433 0.13122 1.17447 0.81407 0.73931 0.59139 0.88277 0.82724 0.82262 0.13338 0.09820 0.03885 1.17440 0.81399 0.77101 0.31813 0.85722 0.92980 0.78125 -0.06149 -0.08814 0.16290 1.17421 0.81431 0.72645 0.68586 0.94344 0.91307 0.86699 0.24014 0.18053 0.13568 1.17428 0.81394 0.75336 0.39529 0.92945 0.78280 0.88667 -0.13633 -0.05372 0.21916 1.17470 0.81384 0.81247 0.23745 0.75555 0.79291 0.86676 0.12734 0.08128 0.12459 1.17430 0.81409 0.74880 0.54668 0.93858 0.90221 0.80217 0.04272 0.06436 0.24524 1.17436 0.81395 0.75601 0.61451 0.93761 0.94521 0.73775 0.17923 0.16480 0.18268 1.17432 0.81401 0.76243 0.36190 0.78615 0.93810 0.87238 -0.08569 -0.26550 0.19495 1.17441 0.81397 0.75710 0.58661 0.92459 0.94623 0.73566 0.13642 0.14391 0.20028 0.51087 0.22223 0.51505 0.26601 0.45677 0.14970 0.50855 0.28635 0.50684 0.24113 0.50711 0.25380 0.51210 0.20360 0.49588 0.16658 0.50526 0.20201 0.47345 0.15267 0.46691 0.13793 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 30 31 O O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.442109 -0.408130 -0.226948 -0.188346 -0.244180 -0.212487 -0.204071 -0.399410 0.024173 0.016251 -0.202638 -0.122292 0.340923 -0.680676 0.235109 0.213106 -0.279138 -0.506112 0.446961 -0.419168 0.266899 0.218939 0.393526 0.205100 0.252026 0.239090 0.284298 0.337540 0.292734 0.373872 0.395159 0.00000 -2.55822778e+00 2.30059473e+00 -5.82134349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5024 5.8475 -1.4796 8.8693 -143.1818 -123.2574 -111.7147 -14.5621 7.0412 7.6068 -17.1305 2.7939 14.3366 -14.5621 7.0412 7.6068 -136.7271 84.0000 9.9943 -17.2627 2.8836 -4.9517 8.1757 5.5241 10.1860 0.7724 -6684.4018 -1873.8459 -606.3913 -293.2525 201.3906 -143.6915 163.5391 65.5708 34.9475 -1344.3083 -1025.4813 -362.7768 47.0589 -27.6858 -12.9835 0 -1077.0667414 7.888E-9 2.705E-5 -12.7360844,2.0771669,10.6589175,-10.8265693,5.2349794,5.6554494 C01 [X(C10H11N3O7)] -2.5582278 2.3005947 -0.5821343 @ 0.000005614 -0.000001403 -0.000034712 -0.000033071 -0.000020984 0.000014596 0.000013961 0.000034869 0.000018579 -0.000042980 0.000016201 0.000007490 -0.000120728 -0.000025428 0.000023939 0.000003819 -0.000000279 -0.000014584 -0.000004399 0.000009878 -0.000012022 0.000003567 0.000023090 -0.000006442 0.000163504 0.000027259 -0.000024716 0.000013431 -0.000018538 -0.000003725 -0.000010566 -0.000027949 0.000015152 0.000022762 -0.000002872 0.000031494 0.000001228 -0.000001342 0.000018593 -0.000000098 -0.000029941 0.000008619 -0.000034182 0.000003885 -0.000003097 0.000010188 0.000007422 -0.000014870 -0.000000638 -0.000011788 -0.000018708 0.000045884 0.000000823 0.000001746 -0.000034661 -0.000002840 -0.000003961 0.000017979 0.000001209 -0.000008485 0.000020365 0.000025834 -0.000040592 -0.000014343 -0.000002829 0.000008633 -0.000004661 -0.000028461 0.000016278 -0.000000606 -0.000006148 0.000008276 0.000002375 0.000002590 0.000009272 -0.000015147 0.000001946 0.000003869 -0.000003707 -0.000005182 -0.000009281 0.000000471 0.000003558 -0.000003140 -0.000004030 -0.000007081 -0.000010232 -0.000005695 0.000020993 0.000017808 0.000004362 0.000013509 0.000004225 274.12289999999985 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000262558 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H11N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.12289999999985 0 1 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18097.inp" -scrdir="/scratch/" chk=000262558-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 000262558 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000159 0.000030 0.052547 0.018206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.6732164455 222 524 222 74 74 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 31 31 31 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 0 0 274.12289999999985 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.388575 0.000000 2.875026 2.322068 0.000000 5.946370 7.100285 6.867082 0.000000 3.700950 5.678861 4.976555 2.275593 0.000000 9.183037 6.960094 8.554335 6.259588 7.174644 0.000000 9.110839 7.857799 8.937171 4.779212 6.308256 2.285981 0.000000 2.788556 3.258959 3.200381 4.248300 2.626603 6.396565 6.419981 0.000000 4.779496 5.886404 5.647935 1.287672 1.309040 6.064592 5.029817 2.964307 0.000000 8.470017 6.798598 8.095027 5.007669 6.102452 1.294958 1.292101 5.699968 4.922260 0.000000 2.475269 2.430033 2.485479 5.708960 3.950911 7.145309 7.538727 1.466317 4.424372 6.660109 0.000000 1.466107 3.674254 2.919941 6.293025 4.240522 8.547197 8.775450 2.465318 5.049425 7.987247 1.564933 0.000000 4.150451 3.635646 4.186919 3.708202 2.867238 5.055475 5.074495 1.371505 2.554914 4.328753 2.528136 3.751718 0.000000 2.407660 4.877105 4.433169 6.266142 4.393965 8.679184 8.798656 3.058434 5.132530 8.082678 2.574098 1.530178 4.122530 0.000000 4.972619 4.983902 5.308764 2.377069 2.388428 4.793405 4.183048 2.470653 1.468123 3.771931 3.853294 4.858187 1.450407 5.030177 0.000000 3.027971 1.390660 1.252806 6.482482 4.746453 7.554680 8.097683 2.467319 5.220882 7.169526 1.541197 2.529012 3.319608 3.903291 4.619258 0.000000 5.145979 3.280451 4.610943 4.832147 4.298197 4.165061 4.805920 2.451442 3.828765 3.774076 2.983884 4.436091 1.439215 4.837484 2.455921 3.529462 0.000000 6.365089 5.796715 6.468607 2.719629 3.633959 3.635877 2.773635 3.755351 2.443298 2.480750 5.023250 6.149504 2.497242 6.250053 1.409868 5.701804 2.831316 0.000000 6.999235 5.551626 6.708578 4.119318 4.809128 2.368527 2.374593 4.227736 3.737232 1.472330 5.220746 6.534170 2.856453 6.686096 2.425101 5.786094 2.432078 1.399765 0.000000 6.484395 4.404982 5.894020 5.004339 5.084685 2.773107 3.658958 3.726227 4.289284 2.499363 4.374626 5.804348 2.475624 6.079206 2.822864 4.845278 1.392352 2.455058 1.420617 0.000000 3.421505 2.467153 3.307400 6.195521 4.684458 6.746951 7.403375 2.125047 4.949180 6.417689 1.103540 2.196092 2.732347 2.768363 4.134108 2.160994 2.713771 5.107381 5.054122 4.027829 0.000000 2.128279 3.661371 2.919240 7.378549 5.317018 9.229329 9.651288 3.400955 6.122413 8.781309 2.172526 1.111261 4.632034 2.177679 5.845978 2.650481 5.095690 7.093415 7.348721 6.471653 2.553351 0.000000 2.345877 4.060339 3.420975 3.823632 1.825833 7.080849 6.801588 1.038053 2.566649 6.247148 2.146533 2.557618 2.063010 3.062533 2.635903 3.036234 3.370269 4.038485 4.793971 4.536342 2.988267 3.600297 0.000000 3.386440 4.908934 4.937821 6.820545 5.155724 8.452447 8.794108 3.506544 5.696393 7.989942 2.847449 2.187047 4.348736 1.104671 5.356377 4.199406 4.764075 6.429076 6.662394 5.928422 2.592524 2.523027 3.781397 0.000000 2.629875 5.745359 5.001597 6.953629 5.001977 9.758206 9.798525 4.022672 5.884706 9.131306 3.519993 2.159282 5.151455 1.102203 5.968995 4.682334 5.930253 7.222286 7.736878 7.173458 3.788165 2.508733 3.842380 1.792452 0.000000 2.665491 5.254718 4.837437 5.312689 3.574996 8.185058 8.068526 2.754582 4.258358 7.470920 2.836648 2.182658 3.654708 1.103199 4.300950 4.281490 4.566243 5.509163 6.097227 5.702627 3.104031 3.101039 2.586161 1.797337 1.783041 0.000000 5.053167 2.476216 4.186089 5.818274 4.989796 4.806258 5.764406 2.694056 4.729230 4.642986 2.645132 4.145930 2.188634 4.692108 3.450919 2.995388 1.091764 3.922132 3.417425 2.145590 2.138414 4.591337 3.720319 4.494675 5.774410 4.673613 0.000000 7.085274 6.833152 7.351711 2.348902 3.930082 3.991323 2.458914 4.637518 2.625666 2.707621 5.984729 7.006971 3.482580 7.028502 2.170469 6.672448 3.924365 1.093055 2.174146 3.449699 6.131942 7.999691 4.742992 7.268152 7.937952 6.189524 5.015068 0.000000 7.304546 4.671181 6.468169 6.061595 6.164501 2.425740 3.978557 4.620257 5.381205 2.695396 5.034157 6.498170 3.471835 6.790870 3.915585 5.371018 2.171887 3.432989 2.172161 1.093177 4.521819 7.040221 5.504609 6.504991 7.892657 6.521362 2.490253 4.337372 0.000000 0.996842 4.048944 2.138048 6.314524 4.093327 9.371522 9.367234 3.082858 5.142560 8.696255 2.664919 2.015127 4.408245 3.278127 5.279743 2.663331 5.318810 6.649126 7.231902 6.663481 3.689660 2.356534 2.727777 4.154175 3.521464 3.600796 5.149905 7.390467 7.442996 0.000000 4.965010 0.997073 2.425294 7.726693 6.323511 7.469233 8.408974 4.073697 6.548013 7.359673 3.309257 4.423148 4.430364 5.734050 5.689615 1.976983 4.067722 6.452489 6.184013 5.068329 3.448253 4.297000 4.779255 5.818025 6.534480 6.142729 3.310150 7.455561 5.255275 4.450347 0.000000 C10H11N3O7 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 0 0 274.12289999999985 AuxInfo=1/0/N:14,20,17,18,12,19,13,15,11,16,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s9s13;s2s3s11;s13;s15;s10s18;s17s19;s11;s12;s8;s14;s14;s14;s17;s18;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5298435 0.1947571 0.1597996 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= 10153 NPrTT= 53103 LenC2= 8799 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.14D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1076.41970610992 -1076.51884751975 -0.099141409828 -1074.44090545303 2.077942066720 -1076.40719195142 -1.966286498394 -1076.36905161627 0.038140335155 -1076.96221459065 -0.593162974383 -1076.76145206511 0.200762525543 -1076.94440965599 -0.182957590885 -1076.97865668634 -0.034247030348 -1077.04493755869 -0.066280872349 -1077.06486474251 -0.019927183822 -1077.06642916000 -0.001564417493 -1077.06663419603 -0.000205036025 -1077.06665906341 -0.000024867382 -1077.06666434718 -0.000005283773 -1077.06670866353 -0.000044316347 -1077.06670660742 0.000002056110 -1077.06670940778 -0.000002800360 -1077.06670938760 0.000000020184 -1077.06670944359 -0.000000055999 -1077.06670954888 -0.000000105283 -1077.06670955272 -0.000000003843 -1077.06670955308 -0.000000000364 -1077.06670955318 -0.000000000094 -1077.06670955323 -0.000000000052 -1077.06670955 25 1.072495716949e+03 -5.681641253056e+03 1.952405610109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921901. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 1.06D+03 2.59D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 9.18D+02 8.09D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 1.65D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 1.94D-03 3.29D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 4.33D-07 5.01D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 5.72D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 1.86D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.596 -9.328 184.568 4.210 -13.344 95.287 596.013 -16.791 470.007 17.583 -74.047 159.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2343.100S Wed Mar 7 11:11:05 2018 -18.86359 -18.82010 -18.81486 -18.81353 -18.80388 -18.80387 -18.78279 -14.22681 -14.21627 -14.07107 -10.08779 -10.01990 -10.00344 -10.00128 -9.99510 -9.98880 -9.96421 -9.96208 -9.95405 -9.91150 -1.12264 -1.11306 -1.06974 -0.99097 -0.96747 -0.95772 -0.95737 -0.91755 -0.84161 -0.78363 -0.76098 -0.73676 -0.69630 -0.67537 -0.65665 -0.61623 -0.59957 -0.56385 -0.56095 -0.53201 -0.51628 -0.50350 -0.50197 -0.48480 -0.48385 -0.47793 -0.47365 -0.46622 -0.46015 -0.44895 -0.43995 -0.43359 -0.42785 -0.41417 -0.40656 -0.39661 -0.38865 -0.37065 -0.36504 -0.36266 -0.34729 -0.32970 -0.32676 -0.31181 -0.28680 -0.28235 -0.27986 -0.27362 -0.27068 -0.26209 -0.25584 -0.25329 -0.24287 -0.23227 -0.15287 -0.14170 -0.10645 -0.07422 -0.05167 -0.00560 0.02933 0.03297 0.05238 0.06218 0.06504 0.07011 0.08002 0.09453 0.09918 0.10287 0.11455 0.12835 0.13086 0.13855 0.14330 0.14630 0.14701 0.15717 0.16109 0.17479 0.18498 0.19102 0.20149 0.20316 0.21684 0.21903 0.22594 0.23171 0.24462 0.26156 0.26723 0.26984 0.28611 0.29288 0.30158 0.30389 0.31022 0.31877 0.32029 0.33714 0.34336 0.35166 0.35406 0.36082 0.37006 0.37736 0.37946 0.39495 0.40993 0.42396 0.42814 0.43299 0.43982 0.45019 0.46116 0.47890 0.49620 0.49981 0.51209 0.52087 0.54029 0.54986 0.55271 0.56614 0.57328 0.58543 0.59587 0.60578 0.61330 0.64269 0.65571 0.66582 0.66783 0.67888 0.68361 0.69955 0.71656 0.71752 0.73862 0.75142 0.76685 0.77526 0.79165 0.79884 0.81047 0.81892 0.84717 0.85537 0.87649 0.88988 0.90772 0.91155 0.93891 0.94215 0.96396 0.98233 1.00365 1.01162 1.04150 1.06433 1.06820 1.09045 1.09808 1.10926 1.14595 1.15684 1.21494 1.24446 1.26776 1.30644 1.33306 1.34798 1.38076 1.42953 1.49985 1.54914 1.56230 1.58790 1.65360 1.71081 1.72848 1.76789 22.21133 22.35731 22.48923 22.52169 22.54300 22.57997 22.61336 22.61528 22.67111 22.73096 31.32245 31.34946 31.51300 41.40212 41.43988 41.44559 41.48332 41.48722 41.53651 41.56173 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 30 31 O O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.442102 -0.408145 -0.226964 -0.188352 -0.244196 -0.212489 -0.204073 -0.399383 0.024150 0.016231 -0.202815 -0.122216 0.340992 -0.680674 0.235178 0.213189 -0.279204 -0.506171 0.446996 -0.419160 0.266928 0.218938 0.393532 0.205099 0.252022 0.239089 0.284303 0.337555 0.292722 0.373871 0.395148 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 19 20 O O O O O O O N N N C C C C C C C C C C -0.068231 -0.012997 -0.226964 -0.188352 -0.244196 -0.212489 -0.204073 -0.005850 0.024150 0.016231 0.064113 0.096722 0.340992 0.015536 0.235178 0.213189 0.005099 -0.168616 0.446996 -0.126437 0.00000 -2.50734086e+00 -2.36168882e+00 5.58178423e-01 2.62596204e+02 -9.32834775e+00 1.84567989e+02 4.21002055e+00 -1.33439723e+01 9.52867443e+01 -13.2138 -6.1358 -3.3326 -0.0006 0.0005 0.0005 16.1858 37.1799 45.9682 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 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|A|A|A|A|A|A 14.9972 37.1114 45.9528 58.9175 74.2614 84.1368 98.1673 116.0355 132.8920 163.1827 169.5131 191.2494 206.3037 246.5506 286.3295 319.5423 330.7177 334.3713 344.4640 382.3241 396.6685 439.1965 444.7462 503.2350 517.5739 555.4280 585.7753 593.7554 618.2615 637.4671 651.0335 654.7416 688.4486 706.8897 721.8860 731.0376 756.1105 811.1537 826.4259 849.4693 874.3351 882.1824 889.6431 940.0202 968.7284 992.6782 1011.0162 1042.9711 1053.1082 1066.4156 1100.0349 1109.7106 1125.0476 1150.7426 1172.9461 1214.7170 1231.5320 1248.8798 1258.9586 1266.8434 1303.4566 1325.8790 1347.0808 1351.9441 1364.3501 1378.7122 1385.2826 1400.2928 1448.9094 1459.8934 1466.4808 1477.1457 1518.9995 1574.7379 1627.3363 1644.5839 2965.2749 3000.3389 3048.2767 3099.0155 3111.7806 3175.3177 3187.4326 3193.2539 3277.4324 3473.5171 3495.4186 7.7260 6.4798 7.9544 13.2821 10.7087 7.6699 4.2995 6.3194 5.9407 5.5935 8.0184 1.2380 3.9837 5.9450 6.0280 5.5554 7.5546 6.2912 6.5753 8.8026 7.1798 3.9169 3.2348 9.5780 3.5721 1.0837 3.6853 3.6572 2.8368 2.2601 5.6858 6.2764 5.3037 7.4010 5.1396 4.8690 12.5584 3.5003 1.8571 2.7508 1.3058 3.0763 5.7157 2.4992 1.4079 1.3405 2.0904 2.5505 2.1479 2.0156 2.2188 3.0817 2.5998 1.5918 6.9305 6.4607 1.3881 1.6718 1.1900 1.3829 1.7130 1.8789 4.2675 1.5180 5.0992 1.7640 2.9150 1.3421 3.7066 1.0879 2.6569 1.0518 4.0073 6.6123 7.0967 8.1726 1.0850 1.0369 1.0848 1.0998 1.0999 1.0885 1.0918 1.0966 1.0783 1.0653 1.0641 0.0010 0.0053 0.0099 0.0272 0.0348 0.0320 0.0244 0.0501 0.0618 0.0878 0.1358 0.0267 0.0999 0.2129 0.2912 0.3342 0.4868 0.4144 0.4597 0.7581 0.6656 0.4452 0.3770 1.4291 0.5638 0.1970 0.7451 0.7596 0.6389 0.5411 1.4199 1.5853 1.4811 2.1789 1.5780 1.5331 4.2301 1.3569 0.7473 1.1695 0.5881 1.4106 2.6654 1.3012 0.7784 0.7783 1.2589 1.6346 1.4035 1.3505 1.5819 2.2359 1.9388 1.2419 5.6178 5.6167 1.2404 1.5363 1.1113 1.3077 1.7148 1.9461 4.5626 1.6347 5.5925 1.9755 3.2959 1.5505 4.5846 1.3661 3.3666 1.3521 5.4478 9.6609 11.0728 13.0234 5.6209 5.4998 5.9390 6.2231 6.2751 6.4664 6.5355 6.5883 6.8246 7.5728 7.6600 0.8343 0.3967 0.8132 0.3436 1.0040 1.0578 5.6946 2.9984 1.1617 1.5088 2.9046 0.8937 6.8728 1.9857 8.1764 2.5940 4.1116 3.9293 1.1112 0.4627 1.0884 1.0697 19.6773 3.3682 11.1453 281.7077 40.5514 25.5136 49.2997 76.2189 22.5050 23.5446 22.1688 10.5049 21.3569 3.2459 8.4304 12.4809 42.3008 22.6113 65.9802 30.2073 9.0812 26.9498 25.9182 0.9375 17.9936 81.7159 34.8927 140.8561 52.3213 9.6163 33.2787 51.7180 327.2600 457.4701 35.7351 65.4098 37.6013 32.4291 61.0402 75.9108 158.1564 10.5782 41.5808 61.2328 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