Gaussian 09 GINC-KIMIK2032 CBGUSER 000264818 EM64L-G09RevD.01 5-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 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000264818.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 000264818 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 12 12 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 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 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 6 7 7 7 8 8 9 9 12 12 13 13 15 15 16 16 17 11 14 7 8 20 10 14 21 11 14 24 10 27 28 9 18 19 10 11 12 13 15 22 16 23 17 25 17 26 29 1.2136 1.2134 1.5037 1.4465 1.0314 1.4128 1.4382 1.025 1.451 1.4014 1.0309 1.3923 1.0228 1.0074 1.5085 1.1167 1.1118 1.3889 1.4512 1.4032 1.402 1.3971 1.09 1.398 1.0877 1.3989 1.0889 1.3983 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 14 11 11 14 10 10 27 3 3 3 9 9 18 3 3 10 7 7 12 4 4 6 1 1 5 9 9 15 9 9 16 2 2 4 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 20 20 14 21 21 14 24 24 27 28 28 9 18 19 18 19 19 10 11 11 12 13 13 6 8 8 5 8 8 15 22 22 16 23 23 4 5 5 17 25 25 17 26 26 16 29 29 111.8566 109.4951 109.0329 122.4885 121.0152 116.2314 124.8574 117.8282 117.3142 116.1029 120.2626 114.9535 108.689 112.6229 107.8408 110.231 111.3014 106.1419 117.0627 121.0784 121.8576 119.777 120.4474 119.7755 116.7726 119.7572 123.3798 116.1927 128.5597 115.2431 119.9971 120.0344 119.9684 119.9928 120.0221 119.9846 119.1401 125.1329 115.7253 120.1789 119.8386 119.9825 120.1853 119.8639 119.9508 119.8695 120.0464 120.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 20 20 20 7 7 20 20 14 14 21 21 10 10 21 21 14 14 24 24 11 11 24 24 27 27 28 28 3 3 18 18 19 19 3 3 11 11 3 3 10 10 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 11 10 11 6 8 6 8 2 5 2 5 1 8 1 8 2 4 2 4 4 8 4 8 12 13 12 13 12 13 4 6 4 6 1 5 1 5 15 22 15 22 16 23 16 23 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 29 168.9602 46.5179 -70.2599 47.9801 -74.4622 168.76 117.2882 -63.1287 -121.4641 58.1191 173.5722 -3.0868 -0.2908 -176.9498 -178.8277 1.6182 -4.6901 175.7558 179.4867 0.1962 -0.6551 -179.9456 -179.7093 -0.1855 0.4319 179.9556 174.5838 -8.8898 28.5054 -154.9681 -89.537 90.3388 34.342 -145.7822 151.8403 -28.2839 -177.34 6.2324 3.0804 -173.3472 -0.4031 178.7827 179.1598 -1.6543 -179.7796 0.0592 0.3438 -179.8174 179.7353 -0.5283 -0.3889 179.3475 -0.0927 179.8782 -179.9315 0.0394 0.1833 -179.8756 -179.5532 0.3878 -0.1141 179.9083 179.915 -0.0626 0.0688 -179.9536 -179.8722 0.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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= 7057 LenP2D= 23396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00243 0.00384 0.00589 0.01240 0.01324 0.01393 0.01444 0.01480 0.01541 0.01875 0.01963 0.02047 0.02086 0.02095 0.02106 0.02108 0.02114 0.02114 0.02119 0.02487 0.03564 0.04412 0.04736 0.05093 0.06554 0.09436 0.12284 0.13007 0.14101 0.15600 0.15996 0.15999 0.15999 0.16000 0.16004 0.16014 0.16044 0.21556 0.21890 0.22003 0.22168 0.22886 0.23440 0.23651 0.23973 0.24752 0.24906 0.25093 0.25485 0.26201 0.31159 0.31906 0.31976 0.32443 0.34829 0.34874 0.34959 0.35012 0.35063 0.35546 0.36933 0.38429 0.40150 0.41631 0.41678 0.42535 0.42574 0.42864 0.43553 0.43906 0.44198 0.45194 0.45771 0.45825 0.46491 0.46568 0.48050 0.50565 0.82091 0.96269 RFO step: Lambda=-5.92212129D-09. 1 2 0.00100052 0.00000045 0.00000078 0.00000073 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 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 2.40138 2.38258 2.84615 2.72377 1.94809 2.63662 2.67679 1.93060 2.72361 2.63250 1.93557 2.59161 1.93804 1.91891 2.87287 2.09632 2.09043 2.64719 2.74016 2.67774 2.68162 2.67384 2.07287 2.66762 2.07318 2.67068 2.07075 2.67554 2.07131 2.07097 2.00123 1.91362 1.95187 2.16447 2.12503 1.99367 2.22163 2.03012 2.03143 1.98295 2.17008 2.12887 1.92999 1.93285 1.86446 1.92329 1.93156 1.88036 2.04776 2.13747 2.09796 2.10443 2.10601 2.07268 2.08227 2.10074 2.10017 2.08365 2.19981 1.99972 2.10666 2.08218 2.09434 2.10776 2.08041 2.09501 2.12077 2.18073 1.98168 2.09539 2.09262 2.09518 2.09507 2.09517 2.09293 2.08880 2.09757 2.09681 -3.13489 1.01116 -1.03186 0.93598 -1.20115 3.03902 1.98706 -1.15509 -2.10361 1.03742 3.13076 -0.00885 -0.00803 3.13555 3.13919 -0.00406 -0.00502 3.13492 -3.13532 0.00343 0.00456 -3.13988 -3.13672 0.00660 0.00659 -3.13328 -3.10638 0.03323 -0.01830 3.12131 -1.92617 1.20410 0.21654 -2.93637 2.29452 -0.85840 -3.12250 0.02109 0.01963 -3.11995 -0.01908 3.12558 3.12194 -0.01659 3.13274 -0.00946 0.00226 -3.13995 -3.13443 0.01148 -0.00396 -3.14123 0.00039 3.14017 -3.14059 -0.00081 0.00302 -3.13444 3.14026 0.00280 -0.00138 3.13829 -3.14116 -0.00150 -0.00031 -3.13998 3.13716 -0.00251 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00003 -0.00007 0.00010 0.00011 0.00002 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00005 -0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00007 0.00009 0.00000 -0.00001 0.00001 0.00003 0.00010 0.00014 0.00020 0.00000 0.00009 0.00001 0.00011 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00017 0.00029 0.00019 0.00027 0.00026 0.00029 0.00027 0.00027 0.00026 -0.00007 0.00003 -0.00014 -0.00004 0.00002 0.00004 0.00009 0.00011 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00004 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00006 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00042 -0.00036 -0.00040 -0.00054 -0.00049 -0.00052 0.00012 0.00018 0.00026 0.00031 0.00006 0.00015 -0.00010 0.00000 -0.00006 -0.00006 0.00008 0.00009 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00011 -0.00023 -0.00032 0.00147 0.00137 0.00142 0.00133 0.00143 0.00133 -0.00012 -0.00002 -0.00017 -0.00007 0.00002 0.00004 0.00007 0.00009 -0.00010 -0.00014 0.00000 -0.00005 0.00010 0.00010 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 2.40136 2.38262 2.84611 2.72370 1.94807 2.63661 2.67679 1.93060 2.72367 2.63245 1.93557 2.59163 1.93803 1.91891 2.87287 2.09632 2.09042 2.64719 2.74017 2.67777 2.68160 2.67383 2.07288 2.66765 2.07318 2.67070 2.07075 2.67552 2.07131 2.07097 2.00127 1.91368 1.95190 2.16448 2.12501 1.99369 2.22166 2.03005 2.03148 1.98299 2.17006 2.12885 1.92997 1.93283 1.86450 1.92326 1.93156 1.88038 2.04776 2.13748 2.09794 2.10437 2.10608 2.07268 2.08227 2.10076 2.10015 2.08362 2.19986 1.99970 2.10666 2.08217 2.09435 2.10776 2.08043 2.09499 2.12077 2.18075 1.98167 2.09539 2.09262 2.09517 2.09508 2.09516 2.09294 2.08880 2.09758 2.09681 -3.13531 1.01079 -1.03226 0.93545 -1.20164 3.03850 1.98719 -1.15491 -2.10335 1.03774 3.13082 -0.00869 -0.00813 3.13554 3.13912 -0.00412 -0.00494 3.13501 -3.13529 0.00344 0.00454 -3.13992 -3.13673 0.00657 0.00662 -3.13326 -3.10639 0.03313 -0.01853 3.12099 -1.92470 1.20547 0.21796 -2.93505 2.29595 -0.85706 -3.12262 0.02107 0.01947 -3.12003 -0.01906 3.12561 3.12201 -0.01650 3.13264 -0.00960 0.00225 -3.13999 -3.13433 0.01158 -0.00395 -3.14123 0.00037 3.14017 -3.14057 -0.00077 0.00303 -3.13444 3.14027 0.00280 -0.00134 3.13830 -3.14114 -0.00150 -0.00035 -3.13998 3.13713 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003377 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059056e-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 6 7 7 7 8 8 9 9 12 12 13 13 15 15 16 16 17 11 14 7 8 20 10 14 21 11 14 24 10 27 28 9 18 19 10 11 12 13 15 22 16 23 17 25 17 26 29 1.2708 1.2608 1.5061 1.4414 1.0309 1.3952 1.4165 1.0216 1.4413 1.3931 1.0243 1.3714 1.0256 1.0154 1.5203 1.1093 1.1062 1.4008 1.45 1.417 1.4191 1.4149 1.0969 1.4116 1.0971 1.4133 1.0958 1.4158 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 10 14 11 11 14 10 10 27 3 3 3 9 9 18 3 3 10 7 7 12 4 4 6 1 1 5 9 9 15 9 9 16 2 2 4 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 20 20 14 21 21 14 24 24 27 28 28 9 18 19 18 19 19 10 11 11 12 13 13 6 8 8 5 8 8 15 22 22 16 23 23 4 5 5 17 25 25 17 26 26 16 29 29 114.6619 109.6425 111.8336 124.0152 121.7555 114.2292 127.2903 116.3171 116.3926 113.6149 124.3364 121.9755 110.5801 110.7441 106.8256 110.1962 110.6703 107.7366 117.3279 122.468 120.2041 120.5751 120.6657 118.756 119.3053 120.3635 120.331 119.3841 126.0401 114.5755 120.7028 119.3001 119.9971 120.7658 119.1987 120.0351 121.5114 124.9464 113.5421 120.0569 119.8983 120.0447 120.0388 120.0445 119.9163 119.6794 120.182 120.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 20 20 20 7 7 20 20 14 14 21 21 10 10 21 21 14 14 24 24 11 11 24 24 27 27 28 28 3 3 18 18 19 19 3 3 11 11 3 3 10 10 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 18 19 9 18 19 10 11 10 11 6 8 6 8 2 5 2 5 1 8 1 8 2 4 2 4 4 8 4 8 12 13 12 13 12 13 4 6 4 6 1 5 1 5 15 22 15 22 16 23 16 23 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 -179.6162 57.9349 -59.1213 53.628 -68.8208 174.1229 113.8503 -66.1816 -120.528 59.4401 179.3793 -0.507 -0.4601 179.6536 179.8621 -0.2327 -0.2876 179.6176 -179.6406 0.1964 0.2614 -179.9016 -179.7205 0.378 0.3775 -179.5239 -177.9822 1.9041 -1.0485 178.8378 -110.3615 68.9896 12.407 -168.2418 131.4663 -49.1826 -178.9063 1.2086 1.1249 -178.7602 -1.0932 179.0824 178.8739 -0.9504 179.4926 -0.5423 0.1293 -179.9057 -179.5898 0.6577 -0.227 -179.9795 0.0222 179.9187 -179.9426 -0.0462 0.1731 -179.5902 179.9235 0.1601 -0.0789 179.8106 -179.9752 -0.0857 -0.0179 -179.9074 179.7458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.587721 0.000000 2.968575 5.531434 0.000000 4.064872 2.289198 3.724669 0.000000 2.265564 2.322400 3.800312 2.404571 0.000000 4.841023 4.675087 2.818989 2.388853 4.192757 0.000000 3.173681 6.259032 1.503701 4.644073 4.396143 3.900565 0.000000 2.402996 4.087262 1.446512 2.423461 2.451003 2.448547 2.443981 0.000000 4.248574 7.708166 2.447560 6.016868 5.778185 4.905307 1.508542 3.740194 0.000000 3.630314 3.583542 2.418611 1.412838 2.806462 1.392263 3.467075 1.388932 4.735761 0.000000 1.213598 3.653039 2.523018 2.856890 1.451010 3.774821 3.084955 1.451201 4.385057 2.482508 0.000000 4.325125 8.366815 3.271930 6.881833 6.237639 5.981896 2.519358 4.478423 1.403199 5.660505 4.797466 0.000000 5.553830 8.587470 3.287022 6.689981 6.856037 5.164673 2.526792 4.630815 1.401967 5.346245 5.524976 2.426593 0.000000 3.575415 1.213439 4.320833 1.438192 1.401394 3.731442 5.079933 2.875446 6.512019 2.499467 2.528577 7.178120 7.403422 0.000000 5.665124 9.735334 4.493568 8.182840 7.612057 7.073991 3.804515 5.788847 2.425089 6.908386 6.166269 1.397091 2.797921 8.539780 0.000000 6.649237 9.926099 4.505435 8.023527 8.126200 6.400537 3.810015 5.908164 2.424743 6.654932 6.747278 2.797661 1.397985 8.730492 2.420893 0.000000 6.698591 10.444498 5.001510 8.689775 8.458341 7.257680 4.310408 6.400607 2.801887 7.340851 7.021989 2.423618 2.423914 9.236860 1.398945 1.398303 0.000000 2.498796 6.055410 2.190874 4.809004 4.013160 4.599755 1.116685 2.658943 2.165120 3.857912 2.732057 2.681425 3.382275 4.926005 4.047393 4.541492 4.808116 0.000000 3.857648 6.219609 2.126435 4.530892 4.642165 3.714343 1.111834 2.764182 2.174966 3.427639 3.547069 3.404329 2.684832 5.102296 4.566228 4.060030 4.829179 1.781436 0.000000 2.933634 5.981033 1.031354 4.324956 4.107522 3.497001 2.088044 2.032023 2.561665 3.093597 2.761561 2.966779 3.522840 4.780620 4.107450 4.525420 4.767988 2.580220 2.978841 0.000000 5.086669 2.487413 4.546703 1.025034 3.316973 2.593895 5.493492 3.355591 6.827908 2.130546 3.879919 7.767435 7.369795 2.102920 9.034216 8.696535 9.450675 5.746033 5.272094 5.164619 0.000000 3.608246 7.947296 3.349387 6.707814 5.709519 6.166424 2.722627 4.304152 2.165227 5.615188 4.301148 1.090018 3.415243 6.794734 2.159028 3.887677 3.410746 2.490614 3.732841 2.915371 7.657837 0.000000 5.882045 8.354575 3.372060 6.351436 6.854767 4.667840 2.734293 4.579683 2.162086 5.035113 5.642883 3.413189 1.087720 7.210775 3.885620 2.158103 3.408847 3.710477 2.479690 3.857885 6.921695 4.315208 0.000000 2.474304 2.573881 4.641515 3.336844 1.030872 5.222774 5.097059 3.384616 6.432223 3.837284 2.136511 6.735937 7.598733 2.086247 8.101202 8.830749 9.053723 4.531004 5.398399 4.845287 4.164268 6.076754 7.675740 0.000000 6.066926 10.353089 5.298478 8.934495 8.150250 7.959995 4.674778 6.514135 3.411245 7.707289 6.720715 2.156730 3.886836 9.176273 1.088915 3.407968 2.159933 4.747201 5.512847 4.778550 9.821785 2.483379 4.974532 8.539663 0.000000 7.639815 10.670349 5.316043 8.673381 8.990021 6.871055 4.682567 6.701760 3.410539 7.299448 7.649459 3.886169 2.157468 9.490029 3.407477 1.088509 2.158681 5.485034 4.756223 5.408323 9.263389 4.976185 2.483614 9.741724 4.307203 0.000000 4.974091 5.575075 2.424148 3.299322 4.777140 1.022824 3.438219 2.622492 4.200107 2.058562 4.066083 5.323268 4.296055 4.547112 6.308059 5.472209 6.374322 4.319651 3.288267 3.081654 3.605645 5.654088 3.789335 5.796327 7.233378 5.898987 0.000000 5.680320 4.809617 3.759829 2.617705 4.765001 1.007404 4.693307 3.320941 5.705690 2.089725 4.560711 6.862577 5.824987 4.050192 7.932122 7.056871 8.019714 5.388455 4.320147 4.490195 2.447301 7.092708 5.182671 5.779818 8.855851 7.421577 1.711853 0.000000 7.714873 11.515857 6.053175 9.747720 9.518207 8.247956 5.398384 7.462068 3.889868 8.387255 8.076167 3.409076 3.409725 10.306419 2.159841 2.159665 1.087982 5.873967 5.896607 5.766611 10.494664 4.308259 4.307013 10.097940 2.487869 2.487124 7.335107 8.994109 0.000000 1.2699090 0.2098382 0.1849475 -14.00258 -10.04970 -10.01849 -10.01005 -9.93307 -9.92218 -9.90974 -9.90317 -9.90257 -9.90217 -9.90197 -9.90038 -1.00657 -0.98146 -0.91631 -0.86050 -0.84059 -0.82805 -0.78263 -0.71213 -0.68013 -0.67858 -0.62011 -0.60360 -0.59884 -0.54944 -0.54428 -0.52781 -0.52220 -0.49829 -0.47283 -0.46522 -0.44509 -0.43343 -0.42531 -0.41497 -0.40391 -0.39846 -0.37974 -0.37639 -0.36853 -0.36228 -0.35423 -0.35231 -0.33958 -0.32435 -0.29874 -0.29771 -0.25592 -0.24953 -0.24426 -0.22945 -0.22519 -0.22107 -0.19866 -0.19532 -0.05463 -0.03744 -0.03532 -0.02390 0.02628 0.04817 0.06631 0.07736 0.08674 0.09361 0.09577 0.09835 0.11829 0.13236 0.13714 0.14078 0.14690 0.15148 0.15996 0.16521 0.17029 0.17909 0.18149 0.20083 0.21082 0.21696 0.21884 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0.08159 -0.11892 1.17447 0.81406 0.77540 0.25660 0.84106 0.84089 0.84092 -0.02949 0.02929 0.14506 1.17449 0.81396 0.79194 0.18557 0.82156 0.87074 0.82800 0.07716 0.14296 0.14019 1.17437 0.81402 0.75268 0.54414 0.92155 0.81023 0.89646 0.08582 0.23424 0.17169 1.17437 0.81403 0.75406 0.53206 0.91931 0.80622 0.90101 0.09389 0.21154 0.21163 1.17443 0.81443 0.79318 0.12385 0.87998 0.82546 0.81464 0.06634 0.18675 0.17305 1.17439 0.81412 0.75624 0.50721 0.91717 0.80161 0.90231 0.01813 0.18557 0.15034 1.17439 0.81413 0.75632 0.50276 0.91887 0.80685 0.89571 0.04302 0.21870 0.09873 1.17439 0.81415 0.75596 0.51840 0.93363 0.80246 0.88445 0.15283 0.17429 0.03096 0.50814 0.24824 0.51451 0.27072 0.49815 0.21315 0.48554 0.17882 0.51725 0.22402 0.52050 0.24406 0.47916 0.16655 0.51936 0.24994 0.51991 0.25184 0.47890 0.16962 0.50137 0.19809 0.51959 0.24765 1.4962 3.6270 3.3225 5.1413 -108.7918 -95.9923 -91.5522 -6.3280 -7.0197 7.8161 -10.0130 2.7865 7.2266 -6.3280 -7.0197 7.8161 166.6793 -9.9875 44.6022 -31.0100 37.0538 11.9126 -10.3366 14.2870 31.5244 -10.6347 -6726.8912 -626.1902 -556.5638 -118.0348 -98.1764 -46.1901 -153.1585 -27.5791 -164.5856 -1073.8084 -1002.6739 -163.9377 79.0680 -20.5349 -42.1100 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696750 0.000000 2.977492 5.594586 0.000000 4.103724 2.337305 3.719169 0.000000 2.342944 2.354226 3.788753 2.350192 0.000000 4.825610 4.724516 2.756920 2.387601 4.126764 0.000000 3.275443 6.385959 1.506119 4.676902 4.474475 3.780152 0.000000 2.426034 4.156320 1.441357 2.425896 2.432731 2.404885 2.481439 0.000000 4.496490 7.849856 2.487830 6.017210 5.925750 4.695836 1.520256 3.801277 0.000000 3.665114 3.624330 2.427697 1.395240 2.756075 1.371423 3.487058 1.400835 4.719269 0.000000 1.270757 3.699153 2.534570 2.836123 1.441271 3.729120 3.182769 1.450029 4.572873 2.471578 0.000000 4.826054 8.773845 3.514113 7.125613 6.659563 5.998035 2.551592 4.773791 1.417001 5.877949 5.245090 0.000000 5.687433 8.499011 3.152115 6.436614 6.811643 4.655191 2.554503 4.490823 1.419053 5.076842 5.543965 2.440557 0.000000 3.656446 1.260807 4.335218 1.416496 1.393057 3.713521 5.159620 2.895971 6.607922 2.482811 2.539823 7.538649 7.270857 0.000000 6.187365 10.126551 4.708847 8.384054 8.035130 7.027429 3.855136 6.056393 2.461168 7.080974 6.611446 1.414936 2.822260 8.880576 0.000000 6.879887 9.886282 4.442895 7.803214 8.159529 5.918115 3.854821 5.833354 2.460861 6.427790 6.849331 2.822999 1.411644 8.651426 2.446103 0.000000 7.095946 10.630045 5.089569 8.683763 8.702703 6.996549 4.366516 6.507237 2.846287 7.319269 7.311828 2.449996 2.449146 9.377429 1.413264 1.415834 0.000000 2.637989 6.329163 2.163920 4.968353 4.223347 4.561616 1.109323 2.757082 2.169383 3.970218 2.915866 2.641360 3.458780 5.147701 4.050967 4.624640 4.862913 0.000000 3.831409 6.201416 2.111069 4.458444 4.563156 3.543706 1.106208 2.703195 2.173047 3.361289 3.498780 3.340167 2.801805 5.039186 4.542489 4.158958 4.871880 1.789405 0.000000 2.983317 6.086523 1.030886 4.345250 4.153398 3.463283 2.091641 2.060453 2.650912 3.124846 2.828151 3.353293 3.389747 4.839586 4.457377 4.483890 4.932810 2.516674 2.971593 0.000000 5.123466 2.498859 4.544519 1.021632 3.255923 2.624672 5.503471 3.360131 6.783600 2.119154 3.857100 7.966460 7.048657 2.058632 9.180708 8.392488 9.371786 5.884978 5.178317 5.192156 0.000000 4.271123 8.555660 3.711029 7.150608 6.324710 6.374679 2.749803 4.765922 2.175420 6.017560 4.925817 1.096918 3.434225 7.356488 2.181102 3.919916 3.443560 2.381704 3.614416 3.478169 8.064881 0.000000 5.858210 8.044995 3.077398 5.873076 6.604050 3.897505 2.752001 4.246784 2.176292 4.537622 5.474694 3.433350 1.097080 6.858242 3.919338 2.178681 3.443660 3.810352 2.677140 3.539466 6.365218 4.338146 0.000000 2.525975 2.573184 4.619707 3.277053 1.024259 5.150966 5.175917 3.353396 6.612053 3.780308 2.106017 7.197659 7.609005 2.063550 8.586226 8.932245 9.368909 4.738506 5.312949 4.884513 4.095037 6.724864 7.484440 0.000000 6.695546 10.887687 5.585030 9.259883 8.709176 8.025859 4.729489 6.880956 3.450940 7.991132 7.279650 2.179108 3.918046 9.653680 1.095793 3.440607 2.179178 4.732667 5.465033 5.233572 10.097895 2.509558 5.015121 9.170217 0.000000 7.807589 10.491423 5.186667 8.312377 8.915696 6.240062 4.731236 6.532944 3.452118 6.944548 7.663784 3.919077 2.177961 9.280019 3.439600 1.096087 2.180353 5.591464 4.894219 5.277208 8.798539 5.015993 2.509549 9.743145 4.347011 0.000000 4.863948 5.595042 2.273904 3.274989 4.654950 1.025564 3.246006 2.504450 3.903113 2.014800 3.948469 5.219717 3.722705 4.493630 6.148324 4.936448 6.033243 4.174954 3.132077 2.925120 3.631435 5.714475 2.974444 5.663328 7.167628 5.247852 0.000000 5.740975 4.883807 3.768253 2.654250 4.754814 1.015441 4.740505 3.350097 5.599299 2.117290 4.582652 6.935687 5.404156 4.068939 7.909285 6.602305 7.768234 5.537933 4.395759 4.447205 2.483588 7.358402 4.531447 5.764257 8.931794 6.791115 1.784899 0.000000 8.141566 11.709355 6.149956 9.738027 9.783025 7.977210 5.462424 7.577103 3.942192 8.363656 8.386032 3.444136 3.442602 10.455190 2.180745 2.182595 1.095908 5.938112 5.947340 5.943767 10.404666 4.350201 4.349619 10.443671 2.512867 2.512740 6.991140 8.708325 0.000000 1.2821476 0.2044763 0.1794725 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= 189 189 189 189 189 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 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= 7030 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.10D-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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.486781908801 -794.214464343929 0.272317564872 -794.737443503713 -0.522979159784 -794.827131496917 -0.089687993205 -794.848044657541 -0.020913160624 -794.852106743206 -0.004062085664 -794.852783117980 -0.000676374774 -794.852812701109 -0.000029583129 -794.852819111327 -0.000006410218 -794.852845257393 -0.000026146066 -794.852844718817 0.000000538575 -794.852845566698 -0.000000847881 -794.852845565131 0.000000001567 -794.852845602267 -0.000000037136 -794.852845604059 -0.000000001791 -794.852845604102 -0.000000000043 -794.852845604102 -0.000000000001 -794.852845604 17 7.916515084757e+02 -4.116009785645e+03 1.399088849057e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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. 5.88644757e-01 1.42699060e+00 1.30718403e+00 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.052616663 -0.044678062 -0.046261746 -0.068441384 -0.013863157 0.001050645 -0.007011785 -0.006906414 -0.003471145 0.019335896 -0.005318951 -0.009572786 -0.001139775 0.016311807 0.012747175 0.006307253 -0.013124080 -0.003116910 -0.000606621 -0.003661510 0.005471013 0.005216585 0.007816793 0.002365378 -0.010902562 -0.006265615 0.005943106 -0.015788114 0.008119753 0.004730594 -0.052336925 0.031429256 0.036252135 -0.003368120 -0.003103227 -0.004571735 -0.000560554 0.002515380 0.003085284 0.052001620 0.014132983 0.004185402 0.005160863 -0.002574309 -0.009696145 0.005022877 0.006233922 0.007667042 0.009640347 0.001441327 -0.002282948 0.000129624 0.005391314 -0.002070684 0.001291335 0.002443713 -0.003186815 0.004479276 0.001571516 0.000010344 -0.000384087 -0.003851949 -0.003562402 -0.003240168 -0.003036578 -0.002061851 -0.003185378 0.001080042 0.004970316 0.002971590 0.004826348 0.003243155 0.002341827 -0.001583344 -0.003918634 0.003078699 0.002550426 0.003407754 0.001863553 -0.003336069 -0.007528693 -0.009794539 0.004597389 0.006954826 0.005302003 0.000841295 -0.000781675 0.068441384 0.016116448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.867874237358 -794.867888583470 -0.000014346112 -794.867888477305 0.000000106164 -794.867888628536 -0.000000151231 -794.867888648732 -0.000000020197 -794.867888652382 -0.000000003649 -794.867888652508 -0.000000000126 -794.867888652533 -0.000000000025 -794.867888652529 0.000000000004 -794.867888653 9 7.910998482772e+02 -4.098403004383e+03 1.390568417859e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13251 0.85919 0.97133 0.86243 1.24005 1.08768 1.04882 0.41452 0.33980 0.31469 1.13252 0.85919 0.97429 0.85209 1.01634 1.18475 1.17901 0.22371 0.41644 0.41521 1.15934 0.83095 0.82618 0.81026 0.90152 1.08164 1.06311 0.13115 0.34605 0.28462 1.15909 0.83119 0.82490 0.72138 0.97441 1.07877 1.08836 0.08083 0.31357 0.33638 1.15920 0.83108 0.83151 0.72450 0.98275 1.06985 1.06497 0.09878 0.32662 0.29849 1.15902 0.83138 0.81687 0.74013 1.01418 1.06171 1.08597 0.25235 0.32901 0.34790 1.17432 0.81410 0.72780 0.72697 0.84687 0.85234 0.93887 0.06335 0.14044 0.23723 1.17413 0.81428 0.73519 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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 C C C C C C C C C C C H H H H H H H H H H H H -0.271029 -0.253555 -0.434838 -0.408886 -0.387749 -0.638524 -0.522272 0.052560 0.454330 0.328278 0.137793 -0.429564 -0.368324 0.146255 -0.221189 -0.228506 -0.237824 0.249982 0.223028 0.285741 0.337889 0.244506 0.224419 0.357532 0.227610 0.223839 0.366173 0.313559 0.228765 0.00000 8.31553516e-01 1.65847144e+00 1.41564417e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1136 4.2154 3.5982 5.9316 -111.4060 -92.5279 -95.9871 -7.3561 -7.2629 7.7617 -11.4323 7.4458 3.9866 -7.3561 -7.2629 7.7617 200.6961 -3.0093 48.3007 -22.3943 27.6691 -1.2646 -12.8188 16.7237 33.2779 -5.6131 -7057.4375 -580.5317 -602.3982 -79.8026 -19.0033 -75.0802 -161.0089 -16.4641 -194.6715 -1073.7784 -1064.3599 -162.1904 92.4518 -22.3092 -57.9133 0 -794.8678887 4.891E-9 1.078E-5 -8.4996603,5.5357409,2.9639194,-5.4691174,-5.3997921,5.770639 C01 [X(C11H12N4O2)] 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0.000003616 -0.000001265 0.000001148 0.000010533 0.000002157 -0.000000652 0.000006578 0.000000504 -0.000001649 0.000000438 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264818 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31188.inp" -scrdir="/scratch/" chk=000264818-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 000264818 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 12 12 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 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 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| 0.000120 0.000040 0.083366 0.031972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.8668633883 194 456 194 61 61 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696750 0.000000 2.977492 5.594586 0.000000 4.103724 2.337305 3.719169 0.000000 2.342944 2.354226 3.788753 2.350192 0.000000 4.825611 4.724515 2.756920 2.387601 4.126764 0.000000 3.275442 6.385959 1.506119 4.676902 4.474476 3.780153 0.000000 2.426034 4.156320 1.441357 2.425896 2.432731 2.404885 2.481439 0.000000 4.496490 7.849856 2.487830 6.017210 5.925750 4.695837 1.520256 3.801277 0.000000 3.665114 3.624330 2.427698 1.395239 2.756075 1.371423 3.487059 1.400835 4.719269 0.000000 1.270757 3.699153 2.534571 2.836122 1.441271 3.729120 3.182769 1.450029 4.572874 2.471578 0.000000 4.826054 8.773845 3.514112 7.125612 6.659563 5.998035 2.551591 4.773790 1.417000 5.877949 5.245090 0.000000 5.687433 8.499011 3.152115 6.436614 6.811644 4.655191 2.554503 4.490823 1.419053 5.076842 5.543966 2.440557 0.000000 3.656447 1.260806 4.335219 1.416497 1.393057 3.713521 5.159620 2.895972 6.607922 2.482811 2.539823 7.538649 7.270858 0.000000 6.187365 10.126551 4.708847 8.384054 8.035130 7.027429 3.855135 6.056393 2.461168 7.080974 6.611446 1.414937 2.822260 8.880576 0.000000 6.879887 9.886282 4.442894 7.803214 8.159529 5.918115 3.854821 5.833354 2.460861 6.427790 6.849331 2.822999 1.411643 8.651427 2.446103 0.000000 7.095946 10.630045 5.089568 8.683763 8.702703 6.996548 4.366515 6.507237 2.846287 7.319269 7.311828 2.449996 2.449145 9.377429 1.413265 1.415833 0.000000 2.637989 6.329163 2.163920 4.968353 4.223347 4.561616 1.109323 2.757082 2.169384 3.970218 2.915866 2.641360 3.458781 5.147701 4.050967 4.624640 4.862913 0.000000 3.831409 6.201416 2.111069 4.458444 4.563157 3.543706 1.106208 2.703195 2.173046 3.361290 3.498780 3.340166 2.801805 5.039187 4.542488 4.158957 4.871879 1.789405 0.000000 2.983317 6.086523 1.030886 4.345250 4.153398 3.463284 2.091640 2.060453 2.650912 3.124846 2.828151 3.353292 3.389747 4.839586 4.457377 4.483889 4.932809 2.516674 2.971592 0.000000 5.123466 2.498859 4.544519 1.021632 3.255922 2.624672 5.503471 3.360131 6.783600 2.119153 3.857099 7.966459 7.048657 2.058632 9.180707 8.392488 9.371785 5.884978 5.178317 5.192156 0.000000 4.271123 8.555659 3.711029 7.150608 6.324710 6.374679 2.749801 4.765922 2.175420 6.017560 4.925817 1.096918 3.434225 7.356488 2.181102 3.919916 3.443560 2.381703 3.614416 3.478169 8.064881 0.000000 5.858211 8.044996 3.077398 5.873076 6.604050 3.897506 2.752001 4.246785 2.176292 4.537623 5.474695 3.433349 1.097080 6.858243 3.919338 2.178681 3.443660 3.810353 2.677140 3.539466 6.365219 4.338146 0.000000 2.525975 2.573185 4.619708 3.277053 1.024259 5.150966 5.175918 3.353396 6.612054 3.780308 2.106018 7.197659 7.609005 2.063550 8.586226 8.932245 9.368909 4.738507 5.312949 4.884513 4.095036 6.724864 7.484441 0.000000 6.695545 10.887687 5.585030 9.259882 8.709176 8.025859 4.729488 6.880955 3.450940 7.991132 7.279649 2.179109 3.918045 9.653680 1.095793 3.440607 2.179178 4.732667 5.465032 5.233571 10.097894 2.509558 5.015121 9.170218 0.000000 7.807589 10.491422 5.186666 8.312376 8.915696 6.240062 4.731235 6.532943 3.452118 6.944548 7.663784 3.919077 2.177960 9.280019 3.439600 1.096088 2.180353 5.591464 4.894218 5.277208 8.798539 5.015992 2.509548 9.743145 4.347011 0.000000 4.863948 5.595041 2.273904 3.274988 4.654950 1.025564 3.246006 2.504450 3.903113 2.014800 3.948468 5.219717 3.722706 4.493630 6.148324 4.936449 6.033243 4.174954 3.132077 2.925120 3.631435 5.714474 2.974445 5.663328 7.167628 5.247852 0.000000 5.740975 4.883806 3.768253 2.654249 4.754814 1.015441 4.740505 3.350097 5.599300 2.117289 4.582652 6.935687 5.404156 4.068939 7.909285 6.602305 7.768234 5.537933 4.395759 4.447205 2.483588 7.358402 4.531447 5.764257 8.931794 6.791115 1.784899 0.000000 8.141565 11.709354 6.149956 9.738026 9.783024 7.977210 5.462423 7.577103 3.942192 8.363656 8.386032 3.444136 3.442601 10.455190 2.180745 2.182594 1.095908 5.938112 5.947339 5.943766 10.404666 4.350201 4.349618 10.443670 2.512867 2.512740 6.991140 8.708325 0.000000 C11H12N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,7,9,8,10,11,14,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29O1O1NNNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s6s8;s1s5s8;s9;s9;s2s4s5;s12;s13;s15s16;s7;s7;s3;s4;s12;s13;s5;s15;s16;s6;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2821476 0.2044763 0.1794725 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= 7030 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.10D-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= 188 188 188 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.498353468426 -794.069840267640 0.428513200786 -794.632601996848 -0.562761729209 -794.852854750094 -0.220252753245 -794.857246657703 -0.004391907609 -794.866777061163 -0.009530403461 -794.867766831646 -0.000989770483 -794.867870587972 -0.000103756325 -794.867902465494 -0.000031877523 -794.867903734754 -0.000001269259 -794.867893843234 0.000009891520 -794.867894107699 -0.000000264465 -794.867894107297 0.000000000403 -794.867894213784 -0.000000106488 -794.867894229794 -0.000000016010 -794.867894230681 -0.000000000887 -794.867894230745 -0.000000000064 -794.867894230775 -0.000000000030 -794.867894230794 -0.000000000019 -794.867894231 19 7.910997920896e+02 -4.098402858404e+03 1.390568308695e+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= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 9.01D-15 1.11D-09 XBig12= 4.30D+02 1.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.24D+02 2.77D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 7.53D-01 1.12D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.14D-04 4.09D-03. 71 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.24D-07 4.64D-05. 12 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 8.62D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.66D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.715 -4.529 167.657 -15.363 2.041 72.461 364.190 -27.086 387.673 -40.551 10.042 114.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1626.100S Mon Mar 5 23:24:52 2018 -18.75239 -18.73498 -14.07247 -14.04820 -14.04437 -14.00444 -10.05331 -10.02289 -10.00824 -9.93533 -9.92554 -9.91573 -9.90939 -9.90877 -9.90816 -9.90794 -9.90660 -0.99003 -0.94546 -0.92156 -0.86544 -0.84161 -0.83057 -0.77718 -0.71248 -0.68172 -0.67576 -0.62816 -0.60928 -0.60460 -0.55739 -0.54784 -0.52780 -0.52384 -0.50082 -0.47590 -0.46548 -0.44252 -0.43677 -0.42937 -0.41660 -0.40563 -0.39504 -0.37714 -0.37507 -0.36417 -0.36053 -0.35113 -0.34870 -0.34281 -0.32071 -0.30161 -0.29982 -0.26032 -0.24259 -0.24053 -0.22892 -0.22595 -0.21364 -0.19848 -0.19354 -0.05405 -0.04377 -0.03927 -0.03457 0.02148 0.04431 0.06172 0.07585 0.08093 0.08482 0.09701 0.09861 0.11767 0.12683 0.12903 0.13670 0.14808 0.15118 0.15575 0.16635 0.16792 0.18001 0.18427 0.18996 0.20813 0.21526 0.22083 0.23136 0.24265 0.26010 0.26714 0.27390 0.28587 0.29346 0.29559 0.30262 0.30714 0.31504 0.31893 0.33025 0.33053 0.33909 0.34230 0.34713 0.35689 0.36554 0.37338 0.37542 0.39208 0.40264 0.40763 0.41648 0.42044 0.42756 0.43748 0.44022 0.45926 0.47043 0.48138 0.48798 0.49311 0.50006 0.50742 0.51929 0.53973 0.54956 0.56415 0.59921 0.60987 0.62423 0.62780 0.64152 0.64579 0.65979 0.66154 0.70952 0.71869 0.72071 0.75880 0.76416 0.76850 0.79663 0.80507 0.81175 0.83480 0.84541 0.85497 0.87150 0.88022 0.89414 0.90407 0.91530 0.93081 0.96915 0.99399 1.00542 1.01726 1.02657 1.04381 1.05845 1.07903 1.10860 1.13898 1.16369 1.17247 1.18114 1.24013 1.29032 1.31179 1.36248 1.37259 1.44768 1.48042 1.57914 1.65458 1.73495 22.26976 22.33971 22.39381 22.53137 22.53942 22.55323 22.62521 22.66864 22.67197 22.68601 22.77596 31.40924 31.45409 31.48616 31.55142 41.52847 41.57368 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 C C C C C C C C C C C H H H H H H H H H H H H -0.271042 -0.253544 -0.434845 -0.408868 -0.387714 -0.638531 -0.522311 0.052527 0.454296 0.328360 0.137742 -0.429535 -0.368309 0.146256 -0.221172 -0.228523 -0.237815 0.249972 0.223022 0.285751 0.337888 0.244531 0.224436 0.357515 0.227598 0.223851 0.366154 0.313551 0.228759 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 C C C C C C C C C C C -0.271042 -0.253544 -0.149094 -0.070980 -0.030199 0.041174 -0.049318 0.052527 0.454296 0.328360 0.137742 -0.185004 -0.143873 0.146256 0.006427 -0.004672 -0.009056 0.00000 8.46649931e-01 2.17110127e+00 -1.25448505e-01 2.18714639e+02 -4.52926059e+00 1.67656534e+02 -1.53630315e+01 2.04064256e+00 7.24606973e+01 -2.3668 -0.0009 -0.0006 0.0002 4.4836 10.9200 22.8888 26.7188 47.4667 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 22.7711 25.7496 47.4628 62.7725 104.1282 144.7045 170.0774 189.0686 235.5997 261.4422 283.8038 318.7119 332.9893 362.5489 387.1028 403.8412 472.4226 496.1072 501.1596 571.9829 589.4293 614.0262 616.6677 622.0594 623.9659 680.0215 691.9653 703.8541 717.8114 737.8342 755.5943 772.7839 789.9978 853.1694 857.9119 920.4709 953.8063 967.0266 975.6331 990.7501 995.6519 1026.0720 1030.1187 1041.6872 1084.6637 1096.9039 1171.6473 1183.4865 1191.1469 1218.0517 1232.5579 1257.0966 1316.2988 1329.4571 1343.0483 1347.7964 1384.6144 1387.1035 1426.1248 1439.3506 1483.4137 1494.9045 1513.0681 1563.7721 1594.9013 1614.8960 1619.9552 1644.1635 1679.1173 2968.8963 3029.6823 3116.3082 3121.5451 3133.4555 3145.0751 3162.6002 3418.5035 3457.7386 3533.9918 3558.5101 3673.2907 4.2809 4.8383 6.9665 3.8743 5.8089 6.9857 9.7237 4.4202 3.9708 1.6134 1.8335 3.3595 3.1627 8.6454 5.0572 2.8101 7.2924 3.6229 7.0163 1.1865 5.4953 5.2305 5.6133 3.6312 3.5650 1.3884 2.0280 1.7827 5.6808 1.5913 2.6764 2.2382 3.2501 1.3353 2.7542 1.4485 2.7086 1.9750 1.3964 6.2257 1.3201 2.1865 2.9331 3.1363 1.5400 2.5348 1.0556 1.1376 1.2732 2.6437 3.8944 6.3581 1.3357 1.6414 1.7556 1.6022 4.2724 4.3002 1.1859 2.1272 2.2774 1.1326 2.9116 1.5165 6.0675 6.1784 7.3373 4.8578 5.4943 1.0610 1.1017 1.0859 1.0871 1.0917 1.0962 1.1015 1.0739 1.0513 1.0773 1.0779 1.0978 0.0013 0.0019 0.0092 0.0090 0.0371 0.0862 0.1657 0.0931 0.1299 0.0650 0.0870 0.2011 0.2066 0.6695 0.4465 0.2700 0.9589 0.5254 1.0383 0.2287 1.1249 1.1619 1.2577 0.8279 0.8178 0.3783 0.5721 0.5204 1.7246 0.5104 0.9003 0.7875 1.1951 0.5727 1.1943 0.7231 1.4518 1.0882 0.7831 3.6005 0.7710 1.3563 1.8338 2.0051 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