Gaussian 09 GINC-KIMIK2030 CBGUSER 000281488 EM64L-G09RevD.01 23-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 304.1735999999998 0 1 AuxInfo=1/0/N:17,14,12,15,11,19,20,23,16,18,22,21,13,10,7,6,9,8,1,3,5,2,4/E:(6,7)(11,12)(17,18)(20,21,22,23)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,20.1,21.1,22.1,23.1/rA:41OO1O1O1O1N2NNNCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;;s10;s11;s6s10;s12;s13s14;s1s10;s10;s7;s18;s18;s8s20;s9s19;s21s22;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s7;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22284.inp" -scrdir="/scratch/" chk=000281488.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 000281488 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 16 37 8 9 8 9 7 13 18 38 21 22 11 13 16 17 12 24 25 14 26 27 15 15 28 29 30 31 32 33 34 35 36 19 20 22 39 21 40 23 23 41 1.4316 0.9783 1.2177 1.2194 1.2173 1.2167 1.3832 1.302 1.4223 1.0292 1.4912 1.4905 1.5492 1.5391 1.5533 1.5343 1.531 1.1097 1.1071 1.5319 1.108 1.1068 1.5103 1.5346 1.1087 1.1068 1.1071 1.1123 1.1046 1.1072 1.0954 1.1 1.0963 1.4088 1.4166 1.4008 1.096 1.3936 1.1022 1.4037 1.3956 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 16 7 6 6 18 2 2 4 3 3 5 11 11 11 13 13 16 10 10 10 12 12 24 11 11 11 14 14 26 6 6 10 12 12 12 15 15 28 13 13 13 14 14 30 1 1 1 10 10 32 10 10 10 34 34 35 7 7 19 18 18 22 18 18 21 8 8 20 9 9 19 21 21 22 1 6 7 7 7 8 8 8 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 13 18 38 38 4 21 21 5 22 22 13 16 17 16 17 17 12 24 25 24 25 25 14 26 27 26 27 27 10 15 15 15 28 29 28 29 29 14 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 19 20 20 22 39 39 21 40 40 20 23 23 19 23 23 22 41 41 111.0816 121.7897 114.998 119.4613 116.3076 125.5188 117.2738 117.2074 125.4406 117.1175 117.4418 108.7005 109.9098 108.522 108.2184 112.5397 108.9338 113.6732 108.6129 109.4575 109.367 109.9674 105.426 110.8708 109.6017 110.5203 109.8554 110.2883 105.5699 116.7778 127.0787 116.1212 110.9269 109.9473 110.3016 109.669 109.8256 106.0537 111.1408 112.2894 108.8268 109.0856 109.7913 105.543 112.9533 108.0357 102.6613 112.1781 111.2991 109.2329 111.5889 111.3791 112.0667 106.5977 107.9784 106.9435 118.3647 121.6856 119.7491 119.141 121.6129 119.2446 119.0384 120.3699 120.5916 118.9512 118.7408 122.3077 118.5228 119.2301 122.2467 117.5143 121.0478 121.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 37 37 37 13 13 7 7 6 6 38 38 2 2 4 4 3 3 5 5 13 13 13 16 16 16 17 17 17 11 11 16 16 17 17 11 11 11 13 13 13 17 17 17 11 11 11 13 13 13 16 16 16 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 6 6 6 10 10 10 12 12 12 28 28 28 29 29 29 7 7 20 20 7 7 19 19 18 18 39 39 18 18 40 40 8 8 20 20 9 9 19 19 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 7 7 13 13 18 18 18 18 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 10 32 33 18 38 10 15 19 20 19 20 20 23 20 23 19 23 19 23 12 24 25 12 24 25 12 24 25 6 15 6 15 6 15 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 22 39 22 39 21 40 21 40 9 23 9 23 8 23 8 23 22 41 22 41 21 41 21 41 -42.6172 82.0653 -162.5804 -171.9017 -26.3125 -175.9495 5.8453 162.833 -22.3287 16.1243 -169.0374 -0.1376 179.6744 179.8668 -0.3213 -1.0904 178.692 178.9534 -1.2643 50.927 -71.0597 174.3166 -67.3441 170.6692 56.0455 173.6241 51.6373 -62.9863 131.6531 -49.9417 -109.0127 69.3925 11.415 -170.1798 -170.1882 67.4177 -55.3159 71.2433 -51.1507 -173.8844 -51.4092 -173.8032 63.4631 54.039 173.039 -67.199 174.3799 -66.6201 53.1419 -65.6051 53.3949 173.1569 -56.147 -177.5894 66.4648 65.4208 -56.0216 -171.9674 -179.258 59.2996 -56.6462 56.3964 -65.0794 178.3092 177.6896 56.2138 -60.3976 -66.3499 172.1743 55.563 -128.9681 -6.4617 110.0084 52.8166 175.3229 -68.207 -54.265 -178.6049 66.1903 67.3741 -56.9658 -172.1706 -176.4554 59.2047 -56.0002 174.34 -5.2208 -0.6011 179.838 -174.4794 5.3846 0.2889 -179.8471 -179.7051 0.5194 -0.1337 -179.9092 179.9322 0.1272 0.0685 -179.7365 179.9774 -0.0124 -0.2172 179.7929 -179.8857 0.1041 -0.1118 179.878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12588 LenP2D= 39516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.99D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00249 0.00341 0.00397 0.00481 0.00495 0.00631 0.00836 0.00961 0.01253 0.01441 0.01628 0.01665 0.01799 0.01891 0.01983 0.02035 0.02079 0.02084 0.02106 0.02172 0.02289 0.02876 0.03661 0.04317 0.04502 0.04706 0.04818 0.04927 0.05219 0.05432 0.05645 0.05701 0.05774 0.05885 0.06443 0.06957 0.07271 0.07711 0.08075 0.08682 0.08980 0.09203 0.09635 0.09818 0.10854 0.11666 0.12052 0.13499 0.14517 0.15158 0.15455 0.15858 0.15969 0.15995 0.16002 0.16070 0.16246 0.17191 0.18289 0.20098 0.20514 0.21554 0.22324 0.23417 0.23608 0.24739 0.24985 0.24992 0.25007 0.25029 0.25123 0.25390 0.25666 0.26529 0.27327 0.27707 0.28349 0.28954 0.30124 0.30718 0.31666 0.31907 0.32623 0.32697 0.32712 0.32847 0.32891 0.32938 0.32988 0.33086 0.33404 0.33489 0.33543 0.33713 0.33881 0.33985 0.34134 0.34189 0.34361 0.37834 0.40019 0.40953 0.41582 0.42868 0.43804 0.44304 0.45425 0.46024 0.46625 0.52330 0.54364 0.64134 0.77483 0.95890 0.96435 0.96705 RFO step: Lambda=-1.14499482D-08. 1 2 0.00129197 0.00000078 0.00000082 0.00000070 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.75028 1.89185 2.43522 2.44004 2.43510 2.43284 2.62949 2.50718 2.63949 1.93692 2.82191 2.81598 2.94533 2.90791 2.98249 2.93510 2.91491 2.09539 2.09287 2.91028 2.09025 2.09454 2.88378 2.92302 2.09322 2.08974 2.09985 2.10469 2.10182 2.08925 2.08996 2.08057 2.08743 2.68431 2.68714 2.65692 2.06879 2.65608 2.06174 2.66087 2.65978 2.06214 1.88409 2.08471 2.09108 2.12012 2.07121 2.17205 2.05671 2.05442 2.17043 2.05472 2.05804 1.95852 1.89727 1.89876 1.86253 1.94788 1.89720 2.00544 1.89198 1.88574 1.88727 1.93186 1.85547 1.90589 1.91340 1.93866 1.92104 1.92240 1.86218 1.99917 2.13599 2.13870 1.93844 1.90093 1.94238 1.91154 1.90286 1.86615 2.00854 1.91231 1.88799 1.89766 1.89696 1.85420 1.97922 1.92680 1.85540 1.91697 1.89064 1.89165 1.91041 1.95042 1.93256 1.88359 1.89098 1.89428 2.07956 2.11873 2.08488 2.07837 2.13121 2.07360 2.07093 2.10900 2.10323 2.06241 2.06220 2.15855 2.06114 2.07062 2.15142 2.02221 2.13043 2.13055 -0.55557 1.60403 -2.63108 3.04114 -0.14336 3.01306 0.01441 3.05767 -0.08873 -0.04221 3.09457 -0.01615 3.11862 3.12732 -0.02110 0.00415 -3.13985 -3.13812 0.00107 0.66476 -1.44830 2.83100 -1.39111 2.77902 0.77513 2.82883 0.71578 -1.28811 2.93238 -0.35241 -1.27440 1.72400 0.79592 -2.48887 -3.05746 1.06076 -1.00232 1.10988 -1.05508 -3.11816 -0.99324 3.12498 1.06190 0.91059 2.99615 -1.17300 3.08097 -1.11665 0.99738 -1.15270 0.93287 3.04690 -1.04641 3.13084 1.07716 1.06922 -1.03671 -3.09040 3.09511 0.98918 -1.06451 1.06596 -1.04065 -3.09369 -3.11596 1.06060 -0.99243 -1.06741 3.10916 1.05612 -2.88243 -0.73813 1.27608 0.41349 2.55780 -1.71118 -0.75632 -2.90843 1.36349 1.34403 -0.80808 -2.81935 -2.90277 1.22830 -0.78297 3.13952 -0.00562 0.00264 3.14069 3.14036 -0.00866 -0.00605 3.12811 -3.14080 0.00332 0.00423 -3.13484 3.13827 0.00390 0.00408 -3.13029 -3.13263 0.00621 0.00173 3.14057 3.13871 -0.00013 -0.00542 3.13892 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00007 -0.00024 -0.00019 -0.00022 -0.00026 -0.00022 -0.00024 -0.00027 -0.00023 -0.00025 -0.00014 -0.00017 -0.00016 -0.00014 -0.00017 -0.00016 -0.00011 -0.00014 -0.00013 0.00011 0.00007 0.00008 0.00009 0.00005 0.00006 0.00012 0.00008 0.00009 0.00006 0.00003 0.00000 0.00011 0.00007 0.00004 0.00010 0.00007 0.00004 0.00015 0.00020 0.00027 0.00011 0.00017 0.00023 -0.00016 -0.00019 -0.00022 -0.00011 -0.00014 -0.00017 -0.00008 -0.00012 -0.00014 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00011 0.00003 0.00003 0.00003 0.00002 0.00005 0.00005 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00007 -0.00005 -0.00008 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00000 0.00003 -0.00010 -0.00018 0.00030 -0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00006 -0.00015 -0.00001 0.00016 -0.00010 0.00005 -0.00001 -0.00005 0.00010 0.00000 -0.00006 0.00003 0.00001 -0.00008 0.00006 -0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00006 0.00003 0.00003 0.00061 0.00057 0.00063 0.00004 -0.00019 0.00014 -0.00004 -0.00010 -0.00021 0.00013 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00076 -0.00073 -0.00076 -0.00085 -0.00082 -0.00085 -0.00078 -0.00075 -0.00078 0.00144 0.00158 0.00149 0.00163 0.00141 0.00155 -0.00032 -0.00026 -0.00025 -0.00038 -0.00032 -0.00031 -0.00032 -0.00025 -0.00025 -0.00009 -0.00014 -0.00009 -0.00006 -0.00012 -0.00007 -0.00006 -0.00012 -0.00006 -0.00018 -0.00021 -0.00022 -0.00020 -0.00023 -0.00025 -0.00020 -0.00023 -0.00024 0.00027 0.00024 0.00023 0.00031 0.00027 0.00026 0.00035 0.00031 0.00031 -0.00136 -0.00122 -0.00125 -0.00152 -0.00138 -0.00141 0.00058 0.00061 0.00053 0.00061 0.00064 0.00056 0.00063 0.00066 0.00058 -0.00009 -0.00008 0.00002 0.00003 0.00006 0.00009 -0.00005 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00000 2.75027 1.89196 2.43525 2.44007 2.43513 2.43286 2.62954 2.50722 2.63947 1.93693 2.82195 2.81600 2.94535 2.90793 2.98247 2.93515 2.91492 2.09538 2.09287 2.91028 2.09024 2.09454 2.88378 2.92300 2.09320 2.08974 2.09987 2.10470 2.10182 2.08927 2.08996 2.08057 2.08743 2.68434 2.68714 2.65690 2.06878 2.65607 2.06174 2.66087 2.65979 2.06213 1.88400 2.08466 2.09108 2.12007 2.07125 2.17204 2.05672 2.05442 2.17042 2.05473 2.05804 1.95854 1.89727 1.89880 1.86259 1.94783 1.89712 2.00544 1.89198 1.88576 1.88725 1.93185 1.85549 1.90589 1.91343 1.93860 1.92105 1.92240 1.86221 1.99907 2.13581 2.13900 1.93838 1.90097 1.94237 1.91159 1.90286 1.86614 2.00860 1.91216 1.88797 1.89782 1.89686 1.85425 1.97922 1.92676 1.85550 1.91697 1.89057 1.89167 1.91042 1.95034 1.93262 1.88358 1.89095 1.89433 2.07957 2.11874 2.08486 2.07836 2.13122 2.07360 2.07092 2.10904 2.10321 2.06238 2.06218 2.15860 2.06112 2.07060 2.15146 2.02215 2.13046 2.13058 -0.55496 1.60460 -2.63046 3.04118 -0.14356 3.01320 0.01437 3.05758 -0.08894 -0.04208 3.09459 -0.01617 3.11859 3.12735 -0.02108 0.00418 -3.13984 -3.13810 0.00106 0.66399 -1.44903 2.83024 -1.39197 2.77820 0.77428 2.82805 0.71503 -1.28889 2.93382 -0.35083 -1.27290 1.72563 0.79733 -2.48732 -3.05779 1.06050 -1.00257 1.10950 -1.05540 -3.11847 -0.99356 3.12473 1.06166 0.91050 2.99602 -1.17309 3.08090 -1.11677 0.99731 -1.15276 0.93276 3.04684 -1.04659 3.13064 1.07694 1.06902 -1.03694 -3.09065 3.09491 0.98895 -1.06475 1.06624 -1.04042 -3.09347 -3.11566 1.06087 -0.99217 -1.06706 3.10947 1.05643 -2.88379 -0.73935 1.27483 0.41198 2.55642 -1.71259 -0.75573 -2.90782 1.36402 1.34464 -0.80744 -2.81880 -2.90214 1.22896 -0.78239 3.13942 -0.00570 0.00266 3.14072 3.14042 -0.00856 -0.00611 3.12809 -3.14080 0.00335 0.00421 -3.13483 3.13830 0.00395 0.00407 -3.13028 -3.13262 0.00618 0.00174 3.14054 3.13870 -0.00010 -0.00546 3.13892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004726 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.444735e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 16 37 8 9 8 9 7 13 18 38 21 22 11 13 16 17 12 24 25 14 26 27 15 15 28 29 30 31 32 33 34 35 36 19 20 22 39 21 40 23 23 41 1.4554 1.0011 1.2887 1.2912 1.2886 1.2874 1.3915 1.3267 1.3968 1.025 1.4933 1.4902 1.5586 1.5388 1.5783 1.5532 1.5425 1.1088 1.1075 1.5401 1.1061 1.1084 1.526 1.5468 1.1077 1.1058 1.1112 1.1138 1.1122 1.1056 1.106 1.101 1.1046 1.4205 1.422 1.406 1.0948 1.4055 1.091 1.4081 1.4075 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 16 7 6 6 18 2 2 4 3 3 5 11 11 11 13 13 16 10 10 10 12 12 24 11 11 11 14 14 26 6 6 10 12 12 12 15 15 28 13 13 13 14 14 30 1 1 1 10 10 32 10 10 10 34 34 35 7 7 19 18 18 22 18 18 21 8 8 20 9 9 19 21 21 22 1 6 7 7 7 8 8 8 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 13 18 38 38 4 21 21 5 22 22 13 16 17 16 17 17 12 24 25 24 25 25 14 26 27 26 27 27 10 15 15 15 28 29 28 29 29 14 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 19 20 20 22 39 39 21 40 40 20 23 23 19 23 23 22 41 41 107.9504 119.445 119.8101 121.4738 118.6716 124.4492 117.8409 117.7099 124.3563 117.7267 117.917 112.2151 108.7055 108.7907 106.7148 111.6053 108.7014 114.9035 108.4025 108.0447 108.1324 110.6873 106.3106 109.1996 109.63 111.0771 110.0674 110.1454 106.6952 114.5442 122.383 122.5387 111.0644 108.9154 111.2902 109.5234 109.0258 106.9225 115.0808 109.5671 108.1737 108.728 108.6879 106.2379 113.4012 110.3977 106.3069 109.8342 108.3255 108.3834 109.4587 111.7509 110.7277 107.9216 108.3454 108.5344 119.1503 121.3945 119.4546 119.0816 122.1095 118.8085 118.6553 120.837 120.5063 118.1672 118.1556 123.676 118.0949 118.6379 123.2671 115.8641 122.0644 122.0713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 37 37 37 13 13 7 7 6 6 38 38 2 2 4 4 3 3 5 5 13 13 13 16 16 16 17 17 17 11 11 16 16 17 17 11 11 11 13 13 13 17 17 17 11 11 11 13 13 13 16 16 16 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 6 6 6 10 10 10 12 12 12 28 28 28 29 29 29 7 7 20 20 7 7 19 19 18 18 39 39 18 18 40 40 8 8 20 20 9 9 19 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 16 7 7 13 13 18 18 18 18 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 10 32 33 18 38 10 15 19 20 19 20 20 23 20 23 19 23 19 23 12 24 25 12 24 25 12 24 25 6 15 6 15 6 15 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 22 39 22 39 21 40 21 40 9 23 9 23 8 23 8 23 22 41 22 41 21 41 21 -31.8319 91.9041 -150.75 174.2445 -8.2142 172.6355 0.8258 175.1917 -5.0839 -2.4183 177.306 -0.9252 178.6838 179.1822 -1.2088 0.2376 -179.9002 -179.801 0.0612 38.0878 -82.9812 162.2044 -79.7049 159.2261 44.4117 162.0802 41.0112 -73.8032 168.0131 -20.1915 -73.0175 98.7779 45.6031 -142.6015 -175.1797 60.7771 -57.4287 63.5916 -60.4517 -178.6575 -56.9084 179.0483 60.8425 52.1728 171.667 -67.208 176.5265 -63.9793 57.1457 -66.0447 53.4496 174.5745 -59.9548 179.3841 61.7166 61.2618 -59.3993 -177.0669 177.3368 56.6758 -60.9918 61.0753 -59.6251 -177.2555 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 304.1735999999998 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1.287404 6.166491 4.913133 4.981676 0.000000 2.536465 6.400072 8.726868 8.280062 9.634052 2.413353 3.716750 6.993998 8.573912 0.000000 3.866297 7.870216 9.856807 9.772884 10.943692 3.758119 4.917014 8.485004 9.828920 1.558602 0.000000 4.624871 8.878809 9.746780 10.598569 11.115020 4.257742 5.112998 9.328385 9.918580 2.614058 1.542505 0.000000 2.993183 6.111734 7.309526 7.694604 8.386106 1.326741 2.347653 6.438590 7.260716 1.538798 2.571132 2.938227 0.000000 5.095413 8.634363 8.647303 10.140811 10.152042 3.823312 4.337313 8.909927 8.922582 3.061609 2.512675 1.540056 2.592780 0.000000 4.221140 7.395904 7.229156 8.759264 8.668491 2.501540 2.829176 7.554956 7.446267 2.687520 2.991413 2.544938 1.526028 1.546794 0.000000 1.455385 6.567386 9.006201 8.411400 9.849391 3.024379 4.222497 7.164843 8.826890 1.578268 2.549111 3.288159 2.501163 4.024125 3.528366 0.000000 2.974564 5.584436 9.135492 7.659953 9.725700 2.861562 4.222058 6.384658 8.787706 1.553187 2.530054 3.920458 2.557415 4.297311 3.909706 2.544661 0.000000 4.547182 4.182034 4.175061 4.814175 4.817093 2.412358 1.396756 3.791109 3.789814 4.821314 6.147182 6.474411 3.617574 5.719403 4.222304 5.200402 5.016588 0.000000 5.782222 5.015905 2.754741 5.022994 3.639305 3.703024 2.429312 4.287742 2.484080 6.103758 7.345294 7.476530 4.776931 6.553484 5.050283 6.437871 6.407152 1.420477 0.000000 4.437352 2.760463 5.016738 3.641288 5.035108 2.831280 2.458091 2.487366 4.293168 5.008890 6.462294 7.087235 4.150911 6.540041 5.124528 5.320172 4.800626 1.421972 2.454841 0.000000 5.599680 2.384951 4.768780 2.383267 4.174002 4.234849 3.722430 1.493293 3.757040 6.384713 7.851396 8.491786 5.555167 7.913192 6.479174 6.616932 6.064692 2.431950 2.794491 1.405537 0.000000 6.690601 4.770482 2.382892 4.163621 2.382089 4.847662 3.707749 3.755955 1.490152 7.254231 8.574765 8.812269 6.026802 7.925727 6.424552 7.523559 7.369387 2.436389 1.405979 2.803111 2.385962 0.000000 6.661954 3.644622 3.647454 2.758859 2.769203 5.116744 4.265751 2.489366 2.492393 7.427403 8.848545 9.311935 6.405559 8.573933 7.087510 7.651796 7.275705 2.869209 2.475650 2.480524 1.408071 1.407493 0.000000 4.661592 7.977659 10.115364 9.901781 11.162804 4.105640 5.227259 8.622244 10.066550 2.179433 1.108835 2.161810 2.995400 2.735582 3.370395 3.480542 2.595642 6.407810 7.607679 6.671614 8.034619 8.807354 9.047205 0.000000 3.998463 8.315781 10.780941 10.323213 11.789502 4.566998 5.807327 9.038289 10.704372 2.173746 1.107497 2.193823 3.487477 3.486242 4.012443 2.625305 2.859470 6.978986 8.224540 7.166955 8.528611 9.412522 9.598642 1.773651 0.000000 5.611852 9.870942 10.726083 11.634242 12.147054 5.320817 6.165137 10.359314 10.940024 3.554768 2.179261 1.106114 3.995674 2.182722 3.505649 4.213238 4.690505 7.530958 8.512061 8.141018 9.545771 9.857038 10.370323 2.486366 2.507481 0.000000 4.332523 9.057410 9.718289 10.721537 11.120002 4.422579 5.217010 9.467662 9.920184 2.903303 2.199438 1.108384 3.199119 2.185420 2.802913 3.024105 4.370606 6.563443 7.514354 7.216013 8.602367 8.849654 9.381978 3.095732 2.558066 1.776630 0.000000 5.694171 8.694320 8.923872 10.228856 10.363964 4.135015 4.660389 9.004324 9.161531 3.392793 2.732598 2.169040 2.987427 1.107682 2.182821 4.646825 4.303395 5.970490 6.822544 6.713714 8.061510 8.150960 8.748421 2.486427 3.739501 2.511273 3.092376 0.000000 5.922353 9.533195 8.794166 10.913686 10.483662 4.655241 4.937054 9.714152 9.220094 4.092811 3.489838 2.198042 3.512102 1.105842 2.175014 4.869156 5.389925 6.311189 6.963050 7.281691 8.620146 8.362080 9.149556 3.738762 4.354622 2.521562 2.546892 1.778466 0.000000 5.003130 7.357399 6.537778 8.525773 8.057301 2.724262 2.598976 7.378598 6.822966 3.532133 3.892782 3.486128 2.167796 2.175096 1.111194 4.495012 4.498858 3.889282 4.526896 4.933410 6.206025 5.899094 6.668555 4.038155 4.967544 4.327663 3.852082 2.418517 2.566599 0.000000 4.184627 7.736764 7.008460 8.971609 8.560056 2.891934 2.989120 7.805722 7.317474 3.237685 3.611357 2.931217 2.151609 2.176463 1.113752 3.599999 4.607522 4.334860 5.005739 5.352455 6.657299 6.392692 7.155058 4.217715 4.489129 3.891957 2.760443 3.076174 2.401830 1.779697 0.000000 2.117447 7.374868 8.966388 9.064615 10.012589 3.421253 4.389627 7.841093 8.929885 2.217930 2.792021 2.977179 2.738118 3.732437 3.308101 1.112236 3.515325 5.477960 6.567036 5.837623 7.139849 7.734576 8.034024 3.855470 2.915868 3.898408 2.373687 4.566758 4.378242 4.356079 3.084874 0.000000 2.060110 7.070761 10.073692 9.042430 10.830629 4.014901 5.276131 7.807201 9.846219 2.193285 2.738036 3.666087 3.460599 4.696462 4.464613 1.105586 2.763433 6.199151 7.475814 6.172521 7.422362 8.510576 8.537054 3.627756 2.351370 4.390122 3.419042 5.242923 5.548458 5.459328 4.588177 1.798611 0.000000 3.379552 6.219955 10.212113 8.395992 10.749990 3.917388 5.295789 7.145687 9.839445 2.186324 2.692852 4.215938 3.507680 4.903762 4.762210 2.819556 1.105961 6.074320 7.475120 5.769394 6.976105 8.405537 8.239389 2.739211 2.588654 4.812506 4.641816 4.899387 5.981851 5.449061 5.416002 3.820944 2.583003 0.000000 2.591740 4.555183 8.657138 6.667717 9.039210 2.654861 3.951744 5.402151 8.184392 2.211777 3.503757 4.790453 2.863326 5.053430 4.365208 2.747179 1.100990 4.482464 5.902442 4.022954 5.201296 6.724106 6.480331 3.672050 3.803146 5.652881 5.096265 5.136133 6.115348 4.864212 4.941437 3.786581 3.051081 1.784576 0.000000 3.968227 5.706010 9.092657 7.719035 9.693006 3.095355 4.306875 6.464148 8.758616 2.201597 2.836776 4.146821 2.795410 4.257845 3.968528 3.518621 1.104621 5.074330 6.416715 4.891132 6.123649 7.367754 7.294354 2.469581 3.358910 4.822506 4.817174 3.989245 5.357402 4.338731 4.857569 4.379614 3.800524 1.792307 1.790404 0.000000 1.001123 4.823907 7.428645 6.494849 8.016267 1.998252 2.972441 5.276454 7.083234 2.525227 4.021781 4.723306 2.496957 4.887244 3.785171 2.004615 2.905284 3.551136 4.811684 3.482157 4.698369 5.730252 5.734752 4.692396 4.399323 5.779303 4.548759 5.422286 5.718039 4.397706 3.806918 2.586332 2.845949 3.597344 2.384484 3.718971 0.000000 4.518406 6.056095 4.810741 6.902362 6.200433 2.115664 1.024976 5.840127 4.973034 4.105594 5.076895 4.963602 2.598099 3.983519 2.477806 4.628907 4.864032 2.091716 2.603296 3.372807 4.522209 4.001083 4.830362 5.405811 6.032881 5.972375 5.030127 4.376571 4.380030 2.047339 2.469279 4.570708 5.717393 5.921123 4.763357 4.905730 3.673919 0.000000 6.243030 6.094942 2.382078 6.084830 3.938378 4.083374 2.698656 5.381707 2.659134 6.382171 7.478227 7.384485 4.939476 6.333857 4.877316 6.735957 6.897436 2.206674 1.094755 3.462367 3.888442 2.158403 3.447189 7.763215 8.408965 8.379969 7.386564 6.649817 6.575974 4.254252 4.713145 6.700381 7.818568 7.977710 6.530979 6.889099 5.313013 2.432303 0.000000 3.785917 2.422130 6.087031 3.969719 6.099742 2.520668 2.720875 2.690748 5.384028 4.334813 5.819388 6.639715 3.770030 6.283432 4.988530 4.662260 3.902082 2.191537 3.450437 1.091025 2.173190 3.893924 3.459460 6.006896 6.430846 7.669351 6.813160 6.421838 7.141494 4.971049 5.328832 5.343727 5.402814 4.805790 3.032955 4.053452 2.905567 3.737721 4.380121 0.000000 7.596361 3.999088 4.008583 2.450431 2.467854 6.184059 5.356974 2.720388 2.728141 8.462815 9.900331 10.395481 7.481771 9.661929 8.178020 8.651089 8.234494 3.960443 3.466775 3.470091 2.192002 2.191549 1.091236 10.083674 10.628260 11.453936 10.460922 9.818841 10.233792 7.743122 8.236623 9.054942 9.502067 9.164044 7.391412 8.243961 6.701473 5.904867 4.345132 4.359696 0.000000 0.4069471 0.1228003 0.0996756 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= 254 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12560 LenP2D= 39391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.07D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 254 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1137.12879537220 -1137.24574578945 -0.116950417259 -1131.33619750218 5.909548287273 -1137.34037276927 -6.004175267092 -1135.68444119323 1.655931576047 -1137.74222341598 -2.057782222757 -1137.75515358518 -0.012930169200 -1137.76643547290 -0.011281887712 -1137.77557178433 -0.009136311439 -1137.77615759004 -0.000585805710 -1137.77619773809 -0.000040148049 -1137.77622044377 -0.000022705681 -1137.77622497937 -0.000004535592 -1137.77625057305 -0.000025593680 -1137.77625027528 0.000000297769 -1137.77625086282 -0.000000587537 -1137.77625107781 -0.000000214995 -1137.77625126841 -0.000000190600 -1137.77625129597 -0.000000027558 -1137.77625129735 -0.000000001382 -1137.77625129750 -0.000000000152 -1137.77625129758 -0.000000000077 -1137.77625129761 -0.000000000030 -1137.77625130 23 1.133983128915e+03 -6.501356943513e+03 2.307813804451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68995728e+00 1.79820812e+00 -9.30160242e-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 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005229254 -0.009718890 0.019848048 0.077640459 -0.056644892 -0.013174722 0.022720305 0.093966579 0.001788673 -0.092297013 -0.028872983 0.012302531 -0.088607725 -0.039014994 0.009172175 -0.004695664 -0.012712230 -0.007779154 -0.011845385 -0.003466030 0.018440426 0.012355856 0.071634328 0.000737280 0.055542059 -0.046584051 -0.009043434 -0.000257137 -0.002977771 -0.001849953 0.004218534 -0.002775104 -0.005244770 0.008472972 0.002047511 -0.004990975 0.012968545 -0.002496127 0.003823158 0.004528412 0.007678061 -0.006528629 -0.007494101 0.008101522 0.004541178 0.010244821 -0.000883622 0.000590038 -0.008312583 -0.003780949 0.004765682 0.007679200 0.007737488 -0.010340689 -0.000883467 0.006960860 0.000575183 0.016147390 -0.006687941 -0.001852243 -0.001653726 0.013543268 0.001507525 0.009682495 -0.003405885 -0.000942273 -0.015862500 -0.010255565 0.001775085 -0.001149001 0.001215700 0.000586353 -0.000254650 -0.000803140 0.002271026 -0.000771115 0.000001173 -0.000096387 -0.000590694 0.000780628 0.001084712 -0.000262213 -0.001441415 0.000770380 -0.000269251 0.000376288 0.000880134 -0.000425239 0.000040204 -0.000517601 0.000766319 -0.000237863 -0.002386279 0.004978348 0.002843564 -0.004313437 0.001402181 0.003322176 -0.006304843 0.007344134 -0.002002377 -0.000169863 -0.001327184 -0.000445453 0.000957771 -0.001721588 0.001368576 -0.004902984 -0.010558318 0.004630115 -0.001899620 -0.001493350 0.002109507 -0.004037885 -0.000740861 -0.000556395 -0.000212914 -0.004893895 0.005193773 0.000843512 0.004903883 0.002212353 -0.000672216 0.093966579 0.020585534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.80931026969 -1137.80932640681 -0.000016137115 -1137.80932617830 0.000000228510 -1137.80932647933 -0.000000301028 -1137.80932650263 -0.000000023304 -1137.80932652486 -0.000000022234 -1137.80932653112 -0.000000006257 -1137.80932653130 -0.000000000182 -1137.80932653128 0.000000000023 -1137.80932653132 -0.000000000039 -1137.80932653 10 1.132697456046e+03 -6.474791970098e+03 2.295411151332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818342 -18.817748 -18.814151 -18.814116 -18.750034 -14.228927 -14.224854 -14.092411 -14.067164 -10.005192 -10.001262 -9.999074 -9.974981 -9.962688 -9.957289 -9.955482 -9.951392 -9.943261 -9.942416 -9.925114 -9.916460 -9.915163 -9.893160 -1.128155 -1.124396 -0.973126 -0.971300 -0.969403 -0.923441 -0.858010 -0.823921 -0.779933 -0.774497 -0.734240 -0.724306 -0.683985 -0.673876 -0.666851 -0.627178 -0.614167 -0.605271 -0.583989 -0.553293 -0.543730 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85949 0.94469 0.90399 0.96878 1.28460 1.19056 0.19580 0.49954 0.45819 1.13277 0.85880 0.99324 0.92964 1.06127 1.18070 1.04140 0.28208 0.34330 0.36615 1.13276 0.85882 0.99191 0.92995 1.33583 0.90835 1.04099 0.43314 0.20157 0.36856 1.13277 0.85880 0.99339 0.92994 0.91622 1.33924 1.02734 0.20370 0.42761 0.35814 1.13277 0.85880 0.99385 0.92998 0.94270 1.31297 1.02668 0.21622 0.41266 0.35691 1.15982 0.83011 0.88254 0.82940 0.89366 1.07222 0.92401 -0.03619 0.23308 0.31512 1.15909 0.83113 0.81918 0.76004 0.93384 0.96527 1.20709 0.12994 0.20252 0.46244 1.15967 0.83046 0.89547 0.64724 0.94523 1.00102 0.96116 0.06261 0.17617 0.30246 1.15967 0.83046 0.89521 0.64794 0.97727 0.96992 0.96068 0.12592 0.11212 0.30292 1.17437 0.81389 0.72309 0.54692 0.85506 0.86269 0.85702 0.03634 -0.00690 0.00576 1.17429 0.81417 0.71952 0.66609 0.87319 0.87470 0.91107 0.15000 0.08432 0.19182 1.17428 0.81425 0.72157 0.63852 0.89316 0.86057 0.90885 0.14396 0.07198 0.19100 1.17445 0.81396 0.76261 0.42582 0.86869 0.89537 0.76163 -0.08094 -0.02823 0.20080 1.17429 0.81423 0.72234 0.63631 0.84123 0.91878 0.89729 0.05255 0.17318 0.17209 1.17424 0.81418 0.71928 0.67339 0.90320 0.87131 0.90822 0.16596 0.14706 0.18628 1.17445 0.81412 0.74261 0.62245 0.80552 0.93633 0.82746 0.10554 0.20846 0.09916 1.17425 0.81424 0.72495 0.70934 0.93324 0.85586 0.91693 0.22170 0.14064 0.21900 1.17437 0.81407 0.76850 0.28532 0.84818 0.93742 0.79810 -0.08698 -0.30261 0.18697 1.17429 0.81405 0.74585 0.60540 0.90057 0.95661 0.78308 0.22962 0.17391 0.22611 1.17430 0.81401 0.75124 0.59748 0.93924 0.92955 0.76549 0.14438 0.21387 0.20347 1.17440 0.81389 0.76768 0.37784 0.95239 0.78036 0.83739 -0.30835 -0.09914 0.21824 1.17440 0.81395 0.76938 0.35749 0.85303 0.87609 0.84452 -0.19233 -0.19178 0.21038 1.17431 0.81403 0.75079 0.60293 0.96948 0.90049 0.76594 0.18201 0.19234 0.19580 0.51301 0.27951 0.51356 0.27373 0.51372 0.26682 0.51372 0.28253 0.51339 0.27456 0.51452 0.26671 0.51089 0.27323 0.50650 0.24986 0.51674 0.29787 0.51553 0.26908 0.51027 0.27521 0.50898 0.24660 0.51072 0.27541 0.47236 0.17073 0.49385 0.18950 0.50394 0.20919 0.49993 0.17098 0.49645 0.16743 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 32 33 34 35 36 37 38 39 40 41 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.437981 -0.189352 -0.201875 -0.187169 -0.183538 -0.103771 -0.470535 0.018524 0.017891 0.131768 -0.459166 -0.418147 0.205824 -0.402284 -0.563118 -0.336102 -0.710169 0.576680 -0.609476 -0.533028 0.485299 0.484860 -0.548114 0.207485 0.212708 0.219455 0.203750 0.212051 0.218765 0.215882 0.243639 0.185395 0.215390 0.214514 0.244429 0.213865 0.356918 0.316653 0.286875 0.329084 0.336120 0.00000 3.11684601e+00 1.93697499e+00 -1.51357001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9222 4.9233 -3.8471 10.0896 -149.8644 -153.4292 -140.2656 10.0492 -4.6136 3.5972 -2.0113 -5.5761 7.5874 10.0492 -4.6136 3.5972 216.7893 56.2256 -58.0235 79.9739 -18.9438 -64.1621 -34.8306 13.0773 -36.8805 2.4274 -10529.8684 -3003.0315 -772.5639 151.8288 656.3521 -118.1275 258.6772 498.7133 241.2141 -2432.4044 -1799.6342 -573.1015 79.2455 230.8301 -6.0692 0 -1137.8093265 6.435E-9 6.852E-6 -1.4953536,-4.145721,5.6410746,7.4713129,-3.4301029,2.6744061 C01 [X(C14H18N4O5)] 3.116846 1.936975 -1.51357 @ -0.000000128 0.000006793 0.000011400 0.000007123 -0.000008198 -0.000003962 -0.000004008 0.000000984 0.000000227 -0.000001878 -0.000006452 -0.000002715 -0.000007384 -0.000006582 0.000000151 0.000007733 -0.000015554 0.000010979 -0.000017154 0.000001088 -0.000004825 0.000003160 -0.000004527 -0.000000864 0.000000259 -0.000004636 0.000004013 -0.000009226 -0.000002760 0.000010819 0.000008019 0.000007018 0.000007049 -0.000003747 0.000008399 -0.000014193 0.000015887 0.000007549 -0.000001170 0.000008468 0.000003641 0.000004524 -0.000018010 0.000013070 -0.000000262 0.000013554 0.000006675 -0.000014792 -0.000004270 -0.000000614 -0.000003558 0.000002835 -0.000006003 0.000005942 -0.000008558 0.000003034 0.000000391 0.000002444 -0.000006745 -0.000003586 0.000007080 0.000012832 -0.000005757 0.000015960 -0.000009458 -0.000004759 -0.000012382 -0.000012301 0.000004590 -0.000001588 0.000005999 0.000003880 0.000002451 0.000006951 0.000002617 -0.000002622 0.000004920 0.000003446 -0.000000553 0.000001066 0.000004479 -0.000003248 0.000006212 0.000003431 -0.000001919 0.000004887 0.000003997 -0.000005086 -0.000003476 0.000004828 0.000007420 0.000000346 -0.000005248 -0.000002839 -0.000005999 0.000005110 0.000003515 -0.000004569 -0.000008313 0.000003815 0.000002364 -0.000002965 0.000004952 0.000003618 0.000000534 0.000001631 -0.000000371 0.000000018 -0.000015207 -0.000006421 -0.000013888 0.000002124 0.000007813 -0.000000412 -0.000002711 -0.000003702 0.000002166 0.000002173 -0.000002315 0.000000010 0.000001915 -0.000004576 -0.000003331 304.1735999999998 AuxInfo=1/0/N:17,14,12,15,11,19,20,23,16,18,22,21,13,10,7,6,9,8,1,3,5,2,4/E:(6,7)(11,12)(17,18)(20,21,22,23)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,20.1,21.1,22.1,23.1/rA:41OO1O1O1O1N2NNNCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;;s10;s11;s6s10;s12;s13s14;s1s10;s10;s7;s18;s18;s8s20;s9s19;s21s22;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s7;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000281488 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H18N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.1735999999998 0 1 AuxInfo=1/0/N:17,14,12,15,11,19,20,23,16,18,22,21,13,10,7,6,9,8,1,3,5,2,4/E:(6,7)(11,12)(17,18)(20,21,22,23)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,20.1,21.1,22.1,23.1/rA:41OO1O1O1O1N2NNNCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;;s10;s11;s6s10;s12;s13s14;s1s10;s10;s7;s18;s18;s8s20;s9s19;s21s22;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s7;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24949.inp" -scrdir="/scratch/" chk=000281488-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 000281488 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000400 0.000074 0.071952 0.026687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.8740322872 266 624 266 85 85 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 41 41 41 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 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:17,14,12,15,11,19,20,23,16,18,22,21,13,10,7,6,9,8,1,3,5,2,4/E:(6,7)(11,12)(17,18)(20,21,22,23)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,20.1,21.1,22.1,23.1/rA:41OO1O1O1O1N2NNNCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;;s10;s11;s6s10;s12;s13s14;s1s10;s10;s7;s18;s18;s8s20;s9s19;s21s22;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s7;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478423 0.000000 8.354262 7.152913 0.000000 7.244918 2.280316 6.343011 0.000000 8.944293 6.350455 2.280536 4.904488 0.000000 2.852010 4.918917 6.375154 6.392284 7.227107 0.000000 3.907300 5.070199 5.018423 6.070819 6.047885 1.391466 0.000000 6.048217 1.288664 6.106810 1.288602 5.112240 5.149289 4.945430 0.000000 8.025800 6.107488 1.291212 5.103702 1.287405 6.166491 4.913133 4.981676 0.000000 2.536465 6.400072 8.726868 8.280061 9.634052 2.413353 3.716750 6.993997 8.573911 0.000000 3.866297 7.870217 9.856807 9.772884 10.943692 3.758119 4.917014 8.485004 9.828920 1.558603 0.000000 4.624871 8.878809 9.746779 10.598568 11.115020 4.257742 5.112997 9.328384 9.918579 2.614058 1.542505 0.000000 2.993183 6.111735 7.309526 7.694604 8.386106 1.326741 2.347652 6.438590 7.260716 1.538798 2.571132 2.938227 0.000000 5.095413 8.634364 8.647302 10.140811 10.152042 3.823312 4.337312 8.909927 8.922581 3.061609 2.512675 1.540055 2.592780 0.000000 4.221140 7.395904 7.229156 8.759264 8.668491 2.501540 2.829177 7.554956 7.446267 2.687520 2.991413 2.544938 1.526028 1.546794 0.000000 1.455385 6.567386 9.006201 8.411399 9.849391 3.024379 4.222497 7.164842 8.826889 1.578268 2.549111 3.288159 2.501164 4.024126 3.528366 0.000000 2.974564 5.584436 9.135492 7.659952 9.725700 2.861562 4.222058 6.384658 8.787706 1.553187 2.530055 3.920458 2.557415 4.297311 3.909706 2.544661 0.000000 4.547182 4.182034 4.175061 4.814175 4.817093 2.412358 1.396756 3.791109 3.789814 4.821313 6.147182 6.474411 3.617574 5.719403 4.222304 5.200402 5.016588 0.000000 5.782223 5.015904 2.754740 5.022993 3.639305 3.703025 2.429313 4.287742 2.484079 6.103758 7.345295 7.476530 4.776931 6.553484 5.050284 6.437872 6.407152 1.420477 0.000000 4.437352 2.760463 5.016738 3.641287 5.035108 2.831280 2.458091 2.487366 4.293167 5.008890 6.462294 7.087235 4.150911 6.540041 5.124529 5.320172 4.800626 1.421973 2.454841 0.000000 5.599681 2.384951 4.768780 2.383266 4.174002 4.234850 3.722430 1.493293 3.757040 6.384713 7.851397 8.491786 5.555168 7.913192 6.479174 6.616932 6.064692 2.431951 2.794490 1.405537 0.000000 6.690601 4.770482 2.382892 4.163621 2.382089 4.847663 3.707750 3.755955 1.490151 7.254231 8.574766 8.812269 6.026803 7.925727 6.424553 7.523559 7.369388 2.436390 1.405979 2.803111 2.385962 0.000000 6.661954 3.644623 3.647454 2.758858 2.769203 5.116745 4.265752 2.489366 2.492393 7.427403 8.848545 9.311935 6.405559 8.573933 7.087510 7.651796 7.275705 2.869209 2.475650 2.480524 1.408071 1.407493 0.000000 4.661592 7.977660 10.115364 9.901781 11.162805 4.105640 5.227260 8.622244 10.066550 2.179433 1.108835 2.161810 2.995400 2.735582 3.370395 3.480543 2.595643 6.407810 7.607680 6.671614 8.034620 8.807355 9.047206 0.000000 3.998463 8.315781 10.780941 10.323213 11.789503 4.566999 5.807327 9.038288 10.704372 2.173747 1.107497 2.193824 3.487478 3.486242 4.012444 2.625305 2.859470 6.978986 8.224541 7.166955 8.528611 9.412523 9.598643 1.773651 0.000000 5.611851 9.870942 10.726083 11.634241 12.147053 5.320817 6.165136 10.359313 10.940024 3.554768 2.179260 1.106114 3.995674 2.182721 3.505648 4.213238 4.690505 7.530957 8.512061 8.141018 9.545771 9.857038 10.370322 2.486366 2.507481 0.000000 4.332523 9.057410 9.718289 10.721537 11.120002 4.422579 5.217010 9.467662 9.920184 2.903303 2.199438 1.108385 3.199119 2.185421 2.802913 3.024106 4.370606 6.563443 7.514354 7.216013 8.602368 8.849654 9.381979 3.095733 2.558066 1.776630 0.000000 5.694171 8.694320 8.923871 10.228856 10.363964 4.135015 4.660389 9.004324 9.161531 3.392793 2.732598 2.169039 2.987427 1.107682 2.182821 4.646825 4.303395 5.970490 6.822545 6.713715 8.061511 8.150961 8.748421 2.486427 3.739502 2.511272 3.092376 0.000000 5.922353 9.533195 8.794166 10.913686 10.483662 4.655240 4.937054 9.714152 9.220094 4.092811 3.489838 2.198041 3.512102 1.105841 2.175013 4.869157 5.389925 6.311189 6.963050 7.281691 8.620146 8.362080 9.149556 3.738761 4.354622 2.521561 2.546892 1.778465 0.000000 5.003129 7.357399 6.537777 8.525772 8.057301 2.724262 2.598975 7.378597 6.822965 3.532132 3.892782 3.486128 2.167796 2.175097 1.111194 4.495012 4.498858 3.889281 4.526896 4.933410 6.206025 5.899094 6.668555 4.038155 4.967544 4.327663 3.852083 2.418518 2.566600 0.000000 4.184626 7.736763 7.008460 8.971609 8.560056 2.891933 2.989120 7.805722 7.317474 3.237685 3.611357 2.931217 2.151609 2.176463 1.113751 3.600000 4.607521 4.334859 5.005739 5.352455 6.657299 6.392692 7.155058 4.217715 4.489129 3.891956 2.760443 3.076173 2.401829 1.779697 0.000000 2.117447 7.374868 8.966388 9.064614 10.012589 3.421252 4.389628 7.841092 8.929884 2.217931 2.792022 2.977180 2.738119 3.732438 3.308101 1.112236 3.515325 5.477960 6.567036 5.837622 7.139849 7.734576 8.034024 3.855470 2.915868 3.898408 2.373687 4.566758 4.378242 4.356079 3.084874 0.000000 2.060109 7.070760 10.073692 9.042429 10.830629 4.014901 5.276130 7.807201 9.846219 2.193285 2.738036 3.666087 3.460599 4.696462 4.464612 1.105586 2.763432 6.199150 7.475814 6.172521 7.422362 8.510576 8.537054 3.627756 2.351370 4.390122 3.419042 5.242923 5.548457 5.459328 4.588177 1.798611 0.000000 3.379552 6.219955 10.212113 8.395992 10.749991 3.917389 5.295790 7.145687 9.839445 2.186324 2.692852 4.215938 3.507681 4.903762 4.762210 2.819556 1.105962 6.074320 7.475121 5.769395 6.976106 8.405538 8.239390 2.739211 2.588654 4.812505 4.641816 4.899387 5.981850 5.449061 5.416002 3.820945 2.583003 0.000000 2.591740 4.555182 8.657138 6.667716 9.039210 2.654861 3.951743 5.402150 8.184390 2.211777 3.503758 4.790453 2.863326 5.053430 4.365208 2.747179 1.100990 4.482463 5.902442 4.022953 5.201295 6.724105 6.480331 3.672051 3.803146 5.652881 5.096265 5.136134 6.115348 4.864211 4.941436 3.786581 3.051081 1.784577 0.000000 3.968227 5.706010 9.092657 7.719035 9.693006 3.095356 4.306876 6.464148 8.758616 2.201597 2.836777 4.146821 2.795411 4.257846 3.968528 3.518621 1.104621 5.074330 6.416716 4.891132 6.123650 7.367755 7.294354 2.469582 3.358910 4.822505 4.817175 3.989245 5.357402 4.338731 4.857568 4.379614 3.800524 1.792306 1.790404 0.000000 1.001123 4.823907 7.428644 6.494849 8.016267 1.998252 2.972440 5.276454 7.083233 2.525227 4.021781 4.723306 2.496957 4.887244 3.785171 2.004615 2.905284 3.551136 4.811684 3.482156 4.698369 5.730252 5.734752 4.692396 4.399323 5.779302 4.548758 5.422285 5.718038 4.397706 3.806918 2.586332 2.845949 3.597344 2.384484 3.718971 0.000000 4.518405 6.056096 4.810741 6.902362 6.200434 2.115664 1.024976 5.840127 4.973034 4.105594 5.076895 4.963602 2.598099 3.983519 2.477806 4.628907 4.864032 2.091715 2.603296 3.372808 4.522210 4.001084 4.830362 5.405812 6.032881 5.972375 5.030127 4.376571 4.380030 2.047339 2.469279 4.570708 5.717392 5.921123 4.763356 4.905730 3.673918 0.000000 6.243030 6.094943 2.382078 6.084830 3.938379 4.083374 2.698656 5.381708 2.659134 6.382171 7.478227 7.384484 4.939476 6.333857 4.877316 6.735957 6.897435 2.206674 1.094756 3.462367 3.888443 2.158403 3.447189 7.763215 8.408965 8.379968 7.386564 6.649817 6.575974 4.254252 4.713145 6.700381 7.818568 7.977711 6.530979 6.889100 5.313012 2.432303 0.000000 3.785918 2.422130 6.087031 3.969718 6.099741 2.520669 2.720876 2.690747 5.384028 4.334814 5.819389 6.639716 3.770031 6.283433 4.988531 4.662260 3.902083 2.191538 3.450437 1.091025 2.173190 3.893924 3.459460 6.006897 6.430847 7.669351 6.813160 6.421839 7.141494 4.971049 5.328832 5.343728 5.402814 4.805791 3.032955 4.053452 2.905567 3.737721 4.380121 0.000000 7.596361 3.999088 4.008583 2.450431 2.467853 6.184059 5.356974 2.720388 2.728140 8.462815 9.900331 10.395480 7.481771 9.661928 8.178019 8.651088 8.234494 3.960443 3.466774 3.470091 2.192001 2.191548 1.091235 10.083674 10.628260 11.453935 10.460921 9.818841 10.233792 7.743121 8.236622 9.054941 9.502066 9.164044 7.391411 8.243960 6.701472 5.904867 4.345132 4.359695 0.000000 C14H18N4O5 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 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:17,14,12,15,11,19,20,23,16,18,22,21,13,10,7,6,9,8,1,3,5,2,4/E:(6,7)(11,12)(17,18)(20,21,22,23)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,20.1,21.1,22.1,23.1/rA:41OO1O1O1O1N2NNNCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;;s10;s11;s6s10;s12;s13s14;s1s10;s10;s7;s18;s18;s8s20;s9s19;s21s22;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s7;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4069471 0.1228003 0.0996756 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= 15225 NPrTT= 78352 LenC2= 12560 LenP2D= 39391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.07D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1137.12737000222 -1137.04815384050 0.079216161714 -1130.91331004024 6.134843800260 -1130.91310445346 0.000205586779 -1117.90063235782 13.012472095642 -1090.56999868970 27.330633668125 -1134.60781010805 -44.037811418353 -1108.91546818556 25.692341922486 -1134.69675000753 -25.781281821971 -1137.59562099469 -2.898870987158 -1137.11176652691 0.483854467784 -1135.48112887696 1.630637649949 -1137.75982977743 -2.278700900468 -1137.79299247087 -0.033162693444 -1137.80543019566 -0.012437724785 -1137.80785427446 -0.002424078807 -1137.80917752844 -0.001323253972 -1137.80933683638 -0.000159307946 -1137.80936730525 -0.000030468866 -1137.80937821846 -0.000010913207 -1137.80938210477 -0.000003886318 -1137.80938750792 -0.000005403151 -1137.80939265188 -0.000005143958 -1137.80939399081 -0.000001338924 -1137.80939406652 -0.000000075711 -1137.80939408337 -0.000000016849 -1137.80939408438 -0.000000001016 -1137.80939408445 -0.000000000068 -1137.80939408446 -0.000000000007 -1137.80939408 29 1.132697063786e+03 -6.474791121541e+03 2.295410631383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062456. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 9.02D+02 1.44D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.53D+03 9.55D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.80D+00 1.21D-01. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.68D-03 3.51D-03. 84 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.64D-07 8.58D-05. 20 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.18D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.16D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.432 1.508 227.161 4.087 -4.536 115.346 654.361 21.996 483.884 13.675 -17.809 193.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4327.900S 2018-03-23T13:57:12.000+01:00 -18.81835 -18.81775 -18.81415 -18.81412 -18.75003 -14.22893 -14.22486 -14.09242 -14.06717 -10.00520 -10.00128 -9.99908 -9.97499 -9.96270 -9.95730 -9.95550 -9.95139 -9.94327 -9.94241 -9.92512 -9.91647 -9.91516 -9.89315 -1.12816 -1.12440 -0.97313 -0.97131 -0.96941 -0.92344 -0.85802 -0.82393 -0.77994 -0.77450 -0.73424 -0.72431 -0.68399 -0.67388 -0.66685 -0.62718 -0.61417 -0.60527 -0.58399 -0.55329 -0.54373 -0.52944 -0.52129 -0.48752 -0.48670 -0.48379 -0.48136 -0.47831 -0.47573 -0.47498 -0.45391 -0.44383 -0.43642 -0.43533 -0.42586 -0.42083 -0.40757 -0.40182 -0.39312 -0.38611 -0.38164 -0.37205 -0.36039 -0.35562 -0.34223 -0.33740 -0.32798 -0.31452 -0.30696 -0.29701 -0.29174 -0.28727 -0.28401 -0.28353 -0.27989 -0.27585 -0.26859 -0.25543 -0.25193 -0.24906 -0.21913 -0.21097 -0.15708 -0.15028 -0.08615 -0.06092 -0.04696 0.01006 0.02554 0.04746 0.05553 0.05873 0.06583 0.07952 0.08478 0.08849 0.09598 0.09830 0.10326 0.10994 0.11823 0.12510 0.12565 0.12909 0.13520 0.13535 0.13721 0.14341 0.14907 0.16225 0.16287 0.16430 0.16897 0.17826 0.18400 0.19095 0.19418 0.19832 0.20135 0.20958 0.21648 0.21790 0.22557 0.23120 0.23686 0.23752 0.25184 0.25584 0.26524 0.26787 0.27641 0.28031 0.28930 0.29034 0.29629 0.29960 0.30231 0.31086 0.32061 0.33193 0.33599 0.33795 0.35432 0.35469 0.35822 0.36240 0.36489 0.37271 0.37913 0.38665 0.39552 0.40138 0.41371 0.41569 0.42585 0.42800 0.43639 0.44187 0.46375 0.47456 0.48124 0.49107 0.50007 0.51201 0.51977 0.52356 0.52358 0.52751 0.53800 0.54427 0.55197 0.55804 0.56250 0.58794 0.60032 0.60816 0.61997 0.62693 0.64028 0.64676 0.65166 0.66287 0.67236 0.67925 0.68377 0.70363 0.72140 0.72441 0.73441 0.76103 0.79007 0.79711 0.81014 0.81792 0.83505 0.83591 0.84989 0.88406 0.89772 0.90971 0.91486 0.94182 0.95280 0.96069 0.98698 0.98809 0.99302 1.01066 1.02480 1.03300 1.04491 1.06441 1.07167 1.08071 1.09480 1.09893 1.12818 1.12900 1.14420 1.15921 1.17761 1.18780 1.19683 1.24300 1.26245 1.28006 1.29062 1.32581 1.33366 1.38894 1.39692 1.40536 1.43830 1.48720 1.53113 1.54815 1.56885 1.69377 1.71891 1.77169 22.20964 22.41456 22.52117 22.52832 22.53872 22.56670 22.60480 22.62638 22.63785 22.64176 22.65296 22.65805 22.69163 22.73081 31.30923 31.34543 31.47820 31.54223 41.43078 41.43774 41.51959 41.52967 41.55720 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 32 33 34 35 36 37 38 39 40 41 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.438032 -0.189353 -0.201866 -0.187160 -0.183523 -0.103834 -0.470467 0.018503 0.017946 0.131936 -0.458789 -0.418515 0.205675 -0.401955 -0.563312 -0.336015 -0.710310 0.576621 -0.609241 -0.533097 0.485443 0.484540 -0.548195 0.207434 0.212655 0.219477 0.203840 0.212000 0.218734 0.215916 0.243705 0.185387 0.215375 0.214505 0.244430 0.213851 0.356960 0.316651 0.286810 0.329102 0.336166 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 21 22 23 O O O O O N N N N C C C C C C C C C C C C C C -0.081072 -0.189353 -0.201866 -0.187160 -0.183523 -0.103834 -0.153816 0.018503 0.017946 0.131936 -0.038700 0.004802 0.205675 0.028780 -0.103691 0.064747 -0.037524 0.576621 -0.322431 -0.203994 0.485443 0.484540 -0.212029 0.00000 -3.34249226e+00 -1.99973781e+00 -7.66620376e-01 3.32431609e+02 1.50755626e+00 2.27160503e+02 4.08740436e+00 -4.53648352e+00 1.15345888e+02 -5.4178 -0.0002 0.0008 0.0008 2.4738 6.8052 16.8149 27.6572 43.6459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7220 27.6281 43.6402 50.1499 52.6144 60.7075 107.9323 125.2202 130.8688 133.1578 159.5685 163.7304 191.9082 196.2786 202.6412 240.1597 259.5536 289.5523 299.3506 336.3147 339.8119 342.6603 371.5514 399.0588 417.0913 437.0623 461.6749 469.3066 484.4738 497.7767 513.0523 517.5146 545.4561 552.1027 581.0436 600.5407 635.3880 674.3782 685.3074 704.0564 718.1811 726.1513 764.6256 803.4482 829.1465 855.9642 870.6929 897.4710 910.1861 913.2391 936.8412 940.2145 952.7085 956.4409 965.4091 980.2901 1000.7868 1021.4690 1036.0842 1065.8635 1085.4738 1094.0313 1098.7580 1115.2841 1121.2712 1147.3129 1171.9938 1191.7846 1199.3401 1208.4756 1217.3591 1234.4483 1258.7797 1268.7691 1285.2050 1296.7765 1304.3093 1328.9636 1341.8416 1346.1481 1358.1722 1375.4086 1383.4331 1389.2761 1390.3693 1398.8208 1443.9170 1458.2658 1462.0401 1467.8803 1473.6104 1474.9750 1478.1145 1479.3908 1481.3052 1509.6462 1552.8901 1592.0062 1634.0490 2924.5363 2938.6520 2971.9024 2973.5413 2982.6991 2988.4183 2991.5915 3030.3744 3038.0613 3043.8576 3053.7432 3078.8049 3112.5957 3160.9459 3205.2513 3206.7078 3360.2127 3474.5107 5.3404 4.2183 5.8724 8.2563 12.8042 6.9188 6.8638 2.8503 3.6170 6.4254 4.6490 3.5736 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