Gaussian 09 GINC-KIMIK2023 CBGUSER 000279665 EM64L-G09RevD.01 22-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 236.18399999999986 0 1 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25791.inp" -scrdir="/scratch/" chk=000279665.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 000279665 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 14 14 12 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 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 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 11 4 8 11 9 13 14 5 6 20 9 12 21 7 22 23 10 24 25 10 26 27 28 29 30 31 13 15 16 32 33 34 35 36 17 37 18 38 19 39 19 40 41 1.2229 1.4939 1.4937 1.3989 1.4952 1.4923 1.4924 1.5596 1.5432 1.1239 1.5498 1.5134 1.1232 1.5342 1.1093 1.1072 1.5358 1.1065 1.1076 1.5328 1.1178 1.1122 1.1104 1.1147 1.108 1.1059 1.5287 1.4033 1.4048 1.1166 1.1094 1.1039 1.1028 1.0991 1.3978 1.0891 1.3968 1.0877 1.3979 1.0891 1.3987 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 4 4 8 9 9 13 2 2 2 5 5 6 4 4 4 9 9 12 4 4 4 7 7 22 6 6 6 10 10 24 2 2 2 10 10 26 3 3 3 5 5 28 7 7 7 8 8 30 1 1 2 5 5 15 3 3 3 11 11 32 3 3 3 34 34 35 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 13 14 14 5 6 20 6 20 20 9 12 21 12 21 21 7 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 5 28 29 28 29 29 8 30 31 30 31 31 2 13 13 15 16 16 11 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 117.5182 123.4429 117.486 111.4288 110.9437 110.8562 111.0541 108.8102 106.9928 113.4234 108.4166 107.8975 111.8842 112.8704 107.3821 107.4796 107.7374 109.359 113.3649 108.5811 109.9484 109.4735 109.7736 105.3831 112.219 109.1141 109.7444 110.1606 109.5956 105.8044 111.3818 109.0094 108.1293 110.5888 110.8126 106.7706 109.9737 113.416 108.2497 110.5553 108.2361 106.1937 111.7063 109.9551 110.4196 109.45 109.4196 105.7106 120.0201 121.1297 118.6596 119.5948 121.117 119.2743 107.4222 110.4751 114.8091 106.7435 110.9906 106.1392 108.8092 108.8475 115.1585 106.5225 108.5771 108.586 120.2728 120.0524 119.6744 120.2558 120.0679 119.6762 120.2455 119.792 119.9625 120.2537 119.8503 119.896 119.697 120.1674 120.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 2 6 6 6 20 20 20 2 2 2 5 5 5 20 20 20 4 4 4 12 12 12 21 21 21 4 4 9 9 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 2 2 2 5 5 16 16 5 5 15 15 12 12 37 37 12 12 38 38 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 20 5 6 20 10 26 27 10 26 27 1 13 1 13 5 28 29 5 28 29 11 32 33 11 32 33 34 35 36 34 35 36 9 12 21 9 12 21 9 12 21 7 22 23 7 22 23 7 22 23 3 28 29 3 28 29 3 28 29 15 16 15 16 15 16 10 24 25 10 24 25 10 24 25 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 32 33 3 32 33 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 106.8237 -18.7053 -135.0371 -58.5836 175.8873 59.5555 -37.9144 -160.2124 84.0708 128.3771 6.0792 -109.6376 176.395 -8.5656 10.9832 -173.9774 75.6323 -48.736 -166.3048 -160.3303 75.3014 -42.2674 -90.8184 153.1114 33.1454 145.0948 29.0246 -90.9414 175.8757 60.1715 -61.9969 -59.7611 -175.4652 62.3663 81.5009 -157.1172 -36.5181 -155.5908 -34.2088 86.3902 -35.7728 85.6091 -153.7918 59.0439 -62.8502 -177.6682 -65.0929 173.013 58.195 174.7939 52.8998 -61.9182 -71.8266 54.1799 170.102 163.7296 -70.2639 45.6582 45.9801 171.9866 -72.0912 120.0212 -61.3473 -116.1337 62.4978 0.558 179.1894 -38.9464 -161.3298 83.162 82.4483 -39.9351 -155.4432 -162.3303 75.2863 -40.2218 -18.8238 102.8999 -140.8327 102.964 -135.3123 -19.0449 -141.017 -19.2932 96.9742 58.0569 -63.9578 -179.3609 179.4391 57.4244 -57.9787 -62.3619 175.6234 60.2203 -111.6648 6.8415 122.0768 73.353 -168.1406 -52.9054 179.0079 -0.7503 0.351 -179.4072 -178.9817 1.1356 -0.3459 179.7714 -0.1354 179.9734 179.6236 -0.2675 0.1253 -179.9442 -179.9916 -0.061 -0.0887 -179.9881 179.8023 -0.0972 0.0937 179.9932 -179.8369 0.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 12561 NPrTT= 63300 LenC2= 11623 LenP2D= 37978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.46D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00381 0.00473 0.00568 0.00633 0.00648 0.00777 0.00920 0.01161 0.01666 0.01744 0.02055 0.02084 0.02100 0.02107 0.02112 0.02117 0.02120 0.02139 0.02250 0.02619 0.02691 0.03680 0.03706 0.03986 0.04174 0.04399 0.04670 0.04779 0.05057 0.05168 0.05251 0.05553 0.05702 0.05858 0.06005 0.06439 0.06560 0.06802 0.07238 0.07302 0.08110 0.08115 0.08422 0.09012 0.09135 0.09238 0.09706 0.09789 0.10195 0.11297 0.12148 0.13281 0.14374 0.15955 0.15996 0.15999 0.16000 0.16000 0.16004 0.16007 0.16038 0.16323 0.17032 0.18720 0.18907 0.20772 0.21597 0.21999 0.22001 0.23199 0.23584 0.24969 0.25781 0.26110 0.27230 0.27562 0.27733 0.28327 0.29060 0.29564 0.30364 0.31141 0.31216 0.31352 0.31710 0.31850 0.31992 0.32109 0.32227 0.32369 0.32550 0.32669 0.32686 0.32820 0.32885 0.32972 0.32989 0.33032 0.33253 0.33316 0.33366 0.33515 0.33793 0.34918 0.34926 0.34969 0.35084 0.35106 0.41578 0.41641 0.43776 0.45183 0.45760 0.45950 0.47786 0.83559 RFO step: Lambda=-1.71276912D-07. 1 2 3 0.00132150 0.00000109 0.00000000 0.00000081 0.00000053 0.00000053 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 R43 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 A75 A76 A77 A78 A79 A80 A81 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.40600 2.82756 2.81118 2.62029 2.78326 2.80338 2.79453 2.97811 2.92649 2.09953 2.94701 2.88774 2.09009 2.92939 2.09229 2.08434 2.94725 2.09039 2.08850 2.91071 2.08368 2.09609 2.12491 2.08983 2.09101 2.08934 2.90333 2.68053 2.68662 2.08105 2.11818 2.08561 2.08741 2.11450 2.67072 2.07396 2.66874 2.07311 2.67152 2.07109 2.67296 2.07130 2.07053 2.06821 2.15361 2.06129 1.98680 1.96266 1.96979 1.95069 1.88166 1.88361 1.99780 1.87166 1.87397 1.95301 1.98432 1.87313 1.87628 1.87132 1.90230 1.97759 1.87759 1.90726 1.91253 1.92360 1.86114 1.94204 1.89462 1.91833 1.92628 1.92328 1.85721 1.92962 1.85871 1.92442 1.95596 1.92671 1.86640 2.00933 1.94038 1.88251 1.88685 1.87799 1.86019 1.94036 1.93019 1.93497 1.89103 1.90233 1.86271 2.13480 2.10311 2.04495 2.10112 2.11942 2.06198 1.95759 1.90608 1.94975 1.83094 1.93853 1.87501 1.91225 1.90953 1.98523 1.88227 1.88812 1.88359 2.11420 2.07949 2.08947 2.11100 2.09235 2.07981 2.09633 2.09178 2.09507 2.09870 2.09122 2.09326 2.08414 2.09969 2.09936 1.90393 -0.30621 -2.32537 -1.22350 2.84954 0.83039 -0.70222 -2.83110 1.43327 2.42597 0.29709 -1.72173 -3.05926 0.10945 0.09644 -3.01803 1.18446 -0.96851 -3.00200 -2.83069 1.29953 -0.73395 -1.53035 2.73085 0.65919 2.48836 0.46637 -1.60528 3.03429 0.97417 -1.13347 -0.97216 -3.03229 1.14326 1.35290 -2.80043 -0.69541 -2.78485 -0.65500 1.45003 -0.70814 1.42171 -2.75645 1.04394 -1.07284 -3.08697 -1.13835 3.02806 1.01393 3.06942 0.95265 -1.06148 -1.06992 1.11121 3.11405 3.02266 -1.07940 0.92344 0.97948 -3.12258 -1.11973 2.15110 -1.03033 -1.96028 1.14147 0.06256 -3.11887 -0.70591 -2.82899 1.42944 1.39109 -0.73198 -2.75674 -2.84919 1.31092 -0.71384 -0.32330 1.77822 -2.44237 1.78123 -2.40043 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0.00051 -0.00047 -0.00041 -0.00022 -0.00016 -0.00009 0.00009 0.00134 0.00137 0.00106 0.00206 0.00209 0.00178 0.00171 0.00174 0.00143 0.00019 0.00005 0.00014 -0.00006 -0.00019 -0.00011 0.00003 -0.00010 -0.00001 -0.00063 -0.00134 -0.00061 -0.00132 -0.00082 -0.00153 -0.00120 -0.00125 -0.00140 -0.00129 -0.00134 -0.00149 -0.00104 -0.00109 -0.00124 0.00064 0.00056 0.00067 0.00061 0.00053 0.00064 0.00090 0.00082 0.00093 -0.00010 0.00005 -0.00012 -0.00016 -0.00001 -0.00018 -0.00021 -0.00006 -0.00024 -0.00031 -0.00011 -0.00007 -0.00026 -0.00006 -0.00002 -0.00045 -0.00079 0.00024 -0.00010 0.00060 0.00053 -0.00009 -0.00016 -0.00021 -0.00019 0.00013 0.00015 -0.00009 -0.00004 -0.00002 0.00003 0.00002 0.00011 0.00000 0.00009 0.00012 0.00004 0.00007 -0.00001 2.40595 2.82753 2.81103 2.62034 2.78326 2.80324 2.79451 2.97811 2.92653 2.09950 2.94714 2.88759 2.09009 2.92925 2.09228 2.08431 2.94724 2.09037 2.08853 2.91080 2.08370 2.09612 2.12496 2.08979 2.09096 2.08935 2.90328 2.68050 2.68661 2.08106 2.11816 2.08558 2.08738 2.11452 2.67070 2.07397 2.66872 2.07311 2.67150 2.07109 2.67294 2.07130 2.07054 2.06808 2.15363 2.06138 1.98697 1.96312 1.97020 1.95033 1.88131 1.88403 1.99784 1.87184 1.87410 1.95291 1.98460 1.87313 1.87623 1.87115 1.90231 1.97722 1.87764 1.90739 1.91266 1.92350 1.86133 1.94177 1.89465 1.91825 1.92644 1.92331 1.85736 1.92963 1.85869 1.92452 1.95589 1.92670 1.86640 2.00926 1.94042 1.88257 1.88667 1.87803 1.86033 1.94037 1.93006 1.93496 1.89104 1.90230 1.86286 2.13496 2.10317 2.04473 2.10111 2.11943 2.06196 1.95752 1.90623 1.94974 1.83105 1.93830 1.87509 1.91227 1.90954 1.98523 1.88229 1.88808 1.88358 2.11421 2.07946 2.08950 2.11103 2.09233 2.07981 2.09634 2.09180 2.09505 2.09869 2.09123 2.09326 2.08414 2.09968 2.09937 1.90272 -0.30697 -2.32631 -1.22443 2.84907 0.82973 -0.70194 -2.83074 1.43360 2.42598 0.29719 -1.72167 -3.05844 0.11023 0.09755 -3.01698 1.18434 -0.96837 -3.00207 -2.82964 1.30084 -0.73286 -1.53051 2.73051 0.65866 2.48700 0.46484 -1.60701 3.03367 0.97350 -1.13413 -0.97175 -3.03193 1.14363 1.35316 -2.80011 -0.69490 -2.78532 -0.65540 1.44981 -0.70830 1.42162 -2.75636 1.04528 -1.07146 -3.08590 -1.13630 3.03014 1.01570 3.07113 0.95439 -1.06005 -1.06973 1.11126 3.11419 3.02260 -1.07960 0.92334 0.97952 -3.12268 -1.11975 2.15047 -1.03167 -1.96089 1.14015 0.06174 -3.12040 -0.70712 -2.83024 1.42803 1.38980 -0.73332 -2.75823 -2.85023 1.30984 -0.71508 -0.32266 1.77878 -2.44170 1.78184 -2.39990 -0.33720 -2.45489 -0.35345 1.70926 1.03386 -1.09048 -3.11130 3.10445 0.98011 -1.04071 -1.10039 3.05844 1.03763 -1.97953 0.08765 2.10823 1.13551 -3.08049 -1.05991 3.10525 -0.02924 0.00289 -3.13160 -3.10785 0.03985 -0.00593 -3.14141 0.00113 -3.13962 3.13558 -0.00518 0.00497 -3.13878 3.14049 -0.00325 -0.00219 3.14119 3.13856 -0.00125 -0.00082 3.13899 -3.14026 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005904 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.803430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 11 4 8 11 9 13 14 5 6 20 9 12 21 7 22 23 10 24 25 10 26 27 28 29 30 31 13 15 16 32 33 34 35 36 17 37 18 38 19 39 19 40 41 1.2732 1.4963 1.4876 1.3866 1.4728 1.4835 1.4788 1.5759 1.5486 1.111 1.5595 1.5281 1.106 1.5502 1.1072 1.103 1.5596 1.1062 1.1052 1.5403 1.1026 1.1092 1.1245 1.1059 1.1065 1.1056 1.5364 1.4185 1.4217 1.1012 1.1209 1.1037 1.1046 1.1189 1.4133 1.0975 1.4122 1.097 1.4137 1.096 1.4145 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 A81 4 4 8 9 9 13 2 2 2 5 5 6 4 4 4 9 9 12 4 4 4 7 7 22 6 6 6 10 10 24 2 2 2 10 10 26 3 3 3 5 5 28 7 7 7 8 8 30 1 1 2 5 5 15 3 3 3 11 11 32 3 3 3 34 34 35 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 13 14 14 5 6 20 6 20 20 9 12 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 2 6 6 6 20 20 20 2 2 2 5 5 5 20 20 20 4 4 4 12 12 12 21 21 21 4 4 9 9 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 2 2 2 5 5 16 16 5 5 15 15 12 12 37 37 12 12 38 38 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 20 5 6 20 10 26 27 10 26 27 1 13 1 13 5 28 29 5 28 29 11 32 33 11 32 33 34 35 36 34 35 36 9 12 21 9 12 21 9 12 21 7 22 23 7 22 23 7 22 23 3 28 29 3 28 29 3 28 29 15 16 15 16 15 16 10 24 25 10 24 25 10 24 25 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 32 33 3 32 33 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 109.0873 -17.5447 -133.2339 -70.1011 163.2669 47.5777 -40.2341 -162.21 82.1201 138.9978 17.0218 -98.648 -175.2828 6.2711 5.5258 -172.9204 67.8644 -55.4914 -172.0017 -162.1863 74.4578 -42.0525 -87.6826 156.4659 37.769 142.5724 26.7209 -91.976 173.8522 55.8157 -64.943 -55.7007 -173.7373 65.5041 77.5156 -160.4529 -39.844 -159.56 -37.5285 83.0804 -40.5733 81.4582 -157.9329 59.8133 -61.469 -176.8701 -65.2229 173.4948 58.0936 175.865 54.5827 -60.8184 -61.3018 63.6674 178.422 173.1855 -61.8452 52.9094 56.1202 -178.9106 -64.1559 123.249 -59.0333 -112.316 65.4016 3.5842 -178.6981 -40.4459 -162.0891 81.9006 79.7038 -41.9393 -157.9496 -163.2464 75.1105 -40.8998 -18.5239 101.8844 -139.9377 102.0571 -137.5346 -19.3567 -140.7065 -20.2982 97.8797 59.2417 -62.4832 -178.2573 177.8813 56.1564 -59.6177 -63.0357 175.2395 59.4653 -113.4007 5.0283 120.7965 65.0751 -176.4958 -60.7276 177.9431 -1.6303 0.1516 -179.4218 -178.1013 2.2525 -0.3341 -179.9803 0.0768 -179.8763 179.6478 -0.3053 0.2894 -179.8366 179.9381 -0.1879 -0.1271 179.9705 179.8259 -0.0764 -0.0538 179.8486 -179.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272512 0.000000 3.320186 3.088093 0.000000 3.652625 1.493917 3.127287 0.000000 4.224943 2.517544 2.494116 1.559564 0.000000 4.732441 2.469769 4.629551 1.543155 2.593638 0.000000 5.002260 2.978022 5.240759 2.571566 3.164708 1.534204 0.000000 2.722726 1.493740 4.383413 2.554430 3.538473 2.722883 2.539561 0.000000 4.334083 3.251040 1.495161 2.576060 1.549840 3.917693 4.678209 4.565511 0.000000 3.987674 2.500020 4.919787 2.886463 3.451061 2.548433 1.535811 1.532768 4.799596 0.000000 1.222891 1.398947 2.435130 2.548011 3.113084 3.811705 4.316296 2.473298 3.217723 3.613450 0.000000 5.715558 3.830997 3.778732 2.560708 1.513400 2.882324 3.378148 4.636566 2.470105 4.168134 4.601983 0.000000 2.401059 2.518948 1.492323 2.963221 3.106615 4.470899 5.257144 3.879624 2.468379 4.841351 1.528651 4.518737 0.000000 4.337574 4.539935 1.492367 4.569319 3.798845 6.072316 6.701038 5.819036 2.461268 6.364301 3.683123 4.852222 2.457638 0.000000 6.494953 4.702837 4.669252 3.635809 2.521409 3.656259 3.583694 5.199972 3.521778 4.347022 5.505233 1.403344 5.582856 5.657598 0.000000 6.571097 4.608838 4.508183 3.154521 2.541936 3.314311 4.185874 5.531258 3.050637 5.212366 5.381106 1.404844 5.085060 5.436971 2.423021 0.000000 7.870528 5.994558 5.935908 4.811523 3.810391 4.582374 4.502748 6.439456 4.672454 5.482070 6.855474 2.429178 6.867840 6.808927 1.397785 2.795017 0.000000 7.932465 5.920421 5.809438 4.458926 3.823183 4.314407 4.993921 6.708555 4.328296 6.188805 6.755508 2.429412 6.469580 6.626270 2.794920 1.396792 2.418236 0.000000 8.507495 6.515341 6.423522 5.149963 4.322550 4.863365 5.133066 7.105860 5.004081 6.307790 7.397226 2.809365 7.250568 7.236670 2.424113 2.424080 1.397888 1.398729 0.000000 3.977879 2.115718 3.237352 1.123879 2.191534 2.170344 3.516024 3.352297 2.632193 3.928791 2.823440 3.019572 2.822352 4.526112 4.307150 3.153502 5.355930 4.482047 5.431274 0.000000 3.970282 2.569900 2.608282 2.177285 1.123243 3.042342 3.082361 3.271624 2.173567 2.976735 3.068722 2.163111 3.357514 3.896402 2.583814 3.455372 3.980398 4.592372 4.804736 3.066023 0.000000 4.837176 2.721181 5.255752 2.168621 3.531855 1.109334 2.172364 2.795819 4.687751 2.983053 4.036379 3.918544 4.793114 6.694466 4.751427 4.142350 5.609031 5.103825 5.764759 2.432990 4.003227 0.000000 5.704649 3.434610 5.085146 2.184735 2.831461 1.107202 2.174630 3.823326 4.081441 3.482496 4.687887 2.548221 5.090714 6.434030 3.326749 2.598099 3.979468 3.394758 4.011277 2.512993 3.482146 1.762999 0.000000 5.800718 3.839849 6.311605 3.492645 4.224673 2.165587 1.106465 3.152937 5.730718 2.180442 5.208811 4.277898 6.223341 7.781473 4.389873 4.903663 5.086764 5.535029 5.619543 4.299091 4.185612 2.376199 2.604437 0.000000 5.631216 3.649931 5.334960 3.015638 3.062518 2.174528 1.107567 3.398278 4.607844 2.174026 4.879376 2.896473 5.648194 6.713194 2.718394 3.826419 3.546398 4.450953 4.336690 3.988076 2.881127 3.058435 2.392792 1.765927 0.000000 2.245521 2.137429 4.586095 3.464140 4.249796 3.827200 3.512380 1.117846 5.084841 2.191808 2.513206 5.473796 4.031645 5.902660 5.958896 6.463042 7.253452 7.671425 8.020791 4.211736 3.790379 3.889276 4.920411 4.085513 4.268164 0.000000 3.300713 2.121832 5.194784 2.997407 4.275657 2.821748 2.823197 1.112209 5.298968 2.190394 3.117163 5.252529 4.473161 6.627577 5.902071 5.947078 7.044565 7.081531 7.571521 3.561629 4.208511 2.451865 3.898819 3.101864 3.865115 1.789989 0.000000 4.824969 3.651731 2.188164 2.787412 2.200792 4.061856 5.115685 5.064615 1.110402 5.430131 3.654675 2.807798 2.694348 2.891452 4.067024 2.855568 5.039564 4.125591 5.067776 2.386383 3.104132 4.681003 4.065487 6.083553 5.135205 5.681116 5.616384 0.000000 5.232570 4.245522 2.126489 3.519119 2.173902 4.697084 5.298787 5.452172 1.114713 5.471479 4.195306 2.570224 3.408464 2.555961 3.318437 3.152356 4.325708 4.199166 4.696980 3.652647 2.567174 5.575787 4.711645 6.357171 5.008049 5.933739 6.257269 1.779319 0.000000 3.985410 2.781120 4.513667 3.142119 3.201259 3.159575 2.178967 2.169808 4.466999 1.108002 3.622745 3.948836 4.723299 5.867141 3.926738 5.186572 5.138813 6.152911 6.136687 4.251348 2.412368 3.832104 3.970255 2.995006 2.311960 2.505092 3.100668 5.278055 4.975887 0.000000 4.627099 3.449962 5.947661 3.950645 4.543715 3.410726 2.183344 2.167874 5.895098 1.105933 4.478325 5.166959 5.814198 7.368091 5.185848 6.196698 6.213506 7.076946 7.087541 4.950939 4.005824 3.650100 4.295678 2.328455 2.771992 2.507180 2.522226 6.535129 6.539449 1.764758 0.000000 2.485859 3.402411 2.154005 4.049826 4.180554 5.529287 6.262275 4.609112 3.395505 5.690105 2.137096 5.591417 1.116646 2.513255 6.612991 6.147550 7.905873 7.520731 8.305769 3.865805 4.319464 5.770093 6.187190 7.208250 6.683640 4.532718 5.165590 3.582352 4.191632 5.537374 6.586035 0.000000 3.140823 2.791112 2.201601 2.888870 3.286276 4.324192 5.388443 4.235814 2.621926 5.234120 2.186877 4.520447 1.109371 3.033281 5.757672 4.784712 6.938797 6.156200 7.112029 2.332004 3.854126 4.509086 4.811675 6.279249 5.837880 4.587166 4.611844 2.378802 3.635796 5.292823 6.232221 1.779408 0.000000 4.110231 4.859060 2.123236 5.196608 4.580933 6.711780 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5.364459 5.741068 5.894082 4.297125 4.186628 2.393296 2.612764 0.000000 5.791106 3.644333 5.421500 3.022288 3.095513 2.188934 1.105187 3.417945 4.649538 2.200901 4.947040 3.032118 5.664810 6.793024 2.943961 3.978910 3.835345 4.675390 4.620993 3.979297 2.856718 3.075121 2.418798 1.770835 0.000000 2.292015 2.088140 4.559908 3.437727 4.272018 3.804505 3.531178 1.102634 5.034332 2.205551 2.482405 5.555846 3.987982 5.844145 6.148553 6.516096 7.475293 7.778590 8.205723 4.166741 3.865045 3.817644 4.896185 4.108171 4.293068 0.000000 3.262114 2.141533 5.197010 3.020348 4.329349 2.816584 2.832940 1.109203 5.320238 2.189395 3.055598 5.351584 4.438357 6.608232 6.086263 6.024571 7.261990 7.207061 7.763407 3.577441 4.274944 2.404602 3.885740 3.101638 3.874025 1.777280 0.000000 4.952987 3.721067 2.151774 2.850942 2.187806 4.135189 5.178288 5.133230 1.124455 5.490457 3.746110 2.721486 2.733426 2.858577 3.963739 2.785953 4.929070 4.040404 4.965994 2.473207 3.085063 4.757778 4.126635 6.147321 5.172631 5.699843 5.709943 0.000000 5.309767 4.195869 2.095550 3.534070 2.167492 4.758658 5.329876 5.411756 1.105891 5.447000 4.231026 2.630799 3.404920 2.547259 3.320512 3.315373 4.372719 4.369184 4.818424 3.692091 2.488080 5.619859 4.820314 6.397466 5.045789 5.826891 6.244117 1.788054 0.000000 4.172569 2.739417 4.579895 3.139361 3.244876 3.175183 2.206958 2.160988 4.456915 1.106512 3.705063 4.094348 4.744957 5.906949 4.184289 5.327535 5.440291 6.361189 6.415276 4.234281 2.460053 3.816086 4.001483 3.029800 2.358782 2.501010 3.088113 5.302535 4.914052 0.000000 4.742144 3.436969 6.005184 3.967922 4.600701 3.430402 2.209795 2.168758 5.909767 1.105631 4.514930 5.318450 5.822106 7.399950 5.449404 6.344725 6.538975 7.300441 7.391804 4.954763 4.057739 3.644141 4.324828 2.364185 2.808751 2.532405 2.509630 6.595284 6.510601 1.775085 0.000000 2.467865 3.360210 2.118622 3.988054 4.201073 5.453587 6.245316 4.572791 3.379938 5.687990 2.107985 5.588989 1.101247 2.502964 6.682203 6.080701 7.962030 7.462439 8.307733 3.760460 4.442112 5.621948 6.099919 7.169315 6.689302 4.473165 5.104570 3.596327 4.163969 5.548759 6.578345 0.000000 3.187070 2.823386 2.165050 2.844113 3.281211 4.255630 5.374658 4.257711 2.626433 5.256922 2.203423 4.453346 1.120892 3.025413 5.743292 4.647259 6.901756 6.017112 7.023282 2.238275 3.926270 4.397606 4.707532 6.245990 5.823176 4.590882 4.624359 2.410457 3.640886 5.313976 6.253241 1.791269 0.000000 4.158104 4.815308 2.120834 5.176698 4.645340 6.709610 7.294096 5.998817 3.400208 6.727794 3.793554 5.841741 2.688312 1.103655 6.653599 6.474955 7.863651 7.713050 8.340139 5.139694 4.668115 7.185658 7.212718 8.348734 7.422085 5.835194 6.794825 3.854745 3.563774 6.223858 7.649091 2.292044 3.433409 0.000000 5.211776 5.120333 2.119578 5.046989 4.023360 6.497116 7.017192 6.339124 2.672984 6.700333 4.517468 4.875632 3.413540 1.104607 5.489310 5.528147 6.561354 6.594827 7.058532 5.108050 4.048005 7.197808 6.791620 8.115400 6.887307 6.385236 7.229458 3.224280 2.290577 6.061394 7.689161 3.554249 3.981823 1.784776 0.000000 5.046536 5.078739 2.184376 4.953235 4.335741 6.466618 7.332428 6.480563 2.816089 7.141932 4.304968 5.221454 2.834621 1.118947 6.193820 5.496372 7.223355 6.634306 7.422326 4.630204 4.739090 6.962671 6.720492 8.370956 7.396746 6.608508 7.167898 2.773908 2.939789 6.752812 8.178927 2.800878 3.003061 1.800207 1.798021 0.000000 6.591622 4.754078 4.778085 3.943560 2.749757 4.081735 3.717228 5.155624 3.755438 4.206840 5.611200 2.175540 5.715919 5.740744 1.097494 3.431704 2.177080 3.914842 3.441783 4.740604 2.338493 5.185390 3.984791 4.570726 2.805060 5.773079 5.968218 4.446803 3.488431 3.592863 4.987199 6.684292 6.005108 6.529480 5.403970 6.359859 0.000000 6.359711 4.455024 4.325857 3.023592 2.787968 3.416755 4.634449 5.563800 3.041116 5.587532 5.092898 2.186062 4.584818 5.234830 3.435714 1.097040 3.917089 2.169768 3.438604 2.580401 3.846807 4.011252 2.790830 5.328231 4.543255 6.459450 5.860066 2.385468 3.494834 5.688407 6.613091 5.582167 3.984443 6.217232 5.490005 5.107217 4.345245 0.000000 8.944230 6.925576 6.861492 5.812829 4.733694 5.590058 5.338306 7.325562 5.579761 6.270111 7.869967 3.454568 7.816693 7.662310 2.177256 3.916087 1.095973 3.437431 2.179663 6.377933 4.696955 6.630226 5.026481 5.864090 4.306285 8.081622 7.960504 5.914055 5.149728 5.856708 6.926100 8.824362 7.873418 8.588809 7.218896 8.057966 2.502854 5.013057 0.000000 8.765066 6.714996 6.545292 5.224110 4.748010 5.118029 6.007669 7.610347 5.117519 7.262306 7.499664 3.455096 7.022153 7.281854 3.913442 2.176058 3.436717 1.096087 2.179327 4.977300 5.595383 5.751879 4.138804 6.467494 5.591770 8.577013 7.871939 4.561743 5.146328 7.324843 8.168963 8.011792 6.455766 8.344501 7.275188 7.101921 5.010917 2.491883 4.345714 0.000000 9.845340 7.706353 7.566983 6.308346 5.479195 6.010950 6.305526 8.338207 6.108086 7.550145 8.632660 3.951627 8.343374 8.302276 3.444017 3.444696 2.182252 2.182742 1.095678 6.477494 5.926216 6.869015 5.096605 6.706234 5.509081 9.255003 8.759922 5.967336 5.813628 7.405763 8.311498 9.372387 8.060396 9.353064 8.009124 8.372248 4.348073 4.342261 2.515189 2.513984 0.000000 0.5653140 0.2873979 0.2161198 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= 230 230 230 230 230 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 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= 12561 NPrTT= 63300 LenC2= 11580 LenP2D= 37715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.167011598479 -806.172952240138 -0.005940641659 -806.402405131201 -0.229452891063 -806.300133355850 0.102271775351 -806.505411166932 -0.205277811082 -806.520562319829 -0.015151152897 -806.521265097638 -0.000702777808 -806.521384536305 -0.000119438668 -806.521406979283 -0.000022442978 -806.521409112891 -0.000002133608 -806.521630621523 -0.000221508632 -806.521631733116 -0.000001111593 -806.521631529266 0.000000203850 -806.521631824726 -0.000000295460 -806.521631830192 -0.000000005466 -806.521631831554 -0.000000001362 -806.521631831885 -0.000000000331 -806.521631831889 -0.000000000005 -806.521631832 18 8.029059603466e+02 -4.894091610828e+03 1.775686933370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61708936e+00 -1.28111286e-01 5.75263255e-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 7 7 6 6 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 1 1 1 1 0.064029744 0.008237332 -0.029403416 -0.005220357 -0.001394060 -0.007940613 -0.006039599 -0.019456829 0.017280696 0.006431204 -0.000615973 0.009456094 -0.003617298 -0.001231630 -0.005570483 -0.000896621 0.003253719 0.010595047 -0.012151563 0.005136545 -0.003470531 0.009907170 0.001454229 0.001390458 0.006020353 -0.000793882 -0.021116229 0.003386223 0.000864221 -0.008352750 -0.042352716 0.002022352 0.033835090 0.011027220 0.000533076 -0.004147137 0.005200769 0.001019447 -0.008799361 0.002602437 0.006404021 -0.014279261 -0.000288896 0.000541756 -0.003634629 0.001307538 -0.001884266 0.003832533 -0.005549140 0.002001487 -0.009583986 -0.004623496 -0.002042546 0.009517897 -0.010399078 0.000779431 0.000490905 -0.002729806 0.002295892 -0.006301634 -0.003194963 -0.004128981 0.010109399 0.001577634 -0.001621957 -0.000925318 0.003068711 -0.001118199 -0.000920181 -0.000282953 -0.000243875 0.001324066 0.000528884 0.001003309 0.001366200 -0.007477321 -0.003617789 0.007556139 -0.000592953 0.000785778 -0.003023594 0.001970918 -0.000045222 0.005577014 0.004906250 0.003108375 0.001043366 0.002543420 -0.000960881 0.001056766 0.001618328 0.000120359 0.000456256 -0.007705036 0.005689277 -0.003649826 -0.006076818 -0.001703076 0.003629345 0.000837458 0.000103913 0.001172743 -0.002012357 -0.000682155 0.000136799 -0.001591813 -0.003789708 0.009614788 0.003479969 0.000460884 -0.003929042 0.002973018 -0.001091048 0.005127618 -0.002694842 0.001005089 -0.003901779 -0.002504819 -0.000733832 0.004216690 -0.005414802 0.000335418 0.000163858 0.064029744 0.009733568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.534020303549 -806.534070041495 -0.000049737946 -806.534064121858 0.000005919637 -806.534070821359 -0.000006699501 -806.534247745878 -0.000176924519 -806.534248746029 -0.000001000151 -806.534248605211 0.000000140819 -806.534248814249 -0.000000209038 -806.534248826602 -0.000000012353 -806.534248827695 -0.000000001093 -806.534248827992 -0.000000000296 -806.534248828019 -0.000000000027 -806.534248827990 0.000000000028 -806.534248828 13 8.023736862701e+02 -4.861466468533e+03 1.759602288288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 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 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 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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 1.13252 0.85921 0.97072 0.86259 1.04121 1.29417 1.04213 0.25351 0.44514 0.39078 1.15922 0.83103 0.82101 0.70452 0.95898 0.97761 1.13380 0.07933 0.10828 0.35600 1.15935 0.83095 0.82723 0.73675 0.91300 0.94516 1.16255 0.05585 0.11793 0.31170 1.17440 0.81404 0.72921 0.60239 0.77034 0.90318 0.89992 0.03359 0.04374 0.11456 1.17431 0.81388 0.72145 0.63594 0.85940 0.86006 0.90878 0.03370 0.05213 0.17528 1.17426 0.81411 0.71928 0.68500 0.92573 0.85543 0.88722 0.19586 0.09473 0.13733 1.17428 0.81425 0.72153 0.62513 0.88456 0.90652 0.86655 0.13367 0.18222 0.10080 1.17430 0.81423 0.73208 0.63187 0.93746 0.79610 0.90424 0.12927 0.09648 0.16965 1.17437 0.81407 0.73092 0.65426 0.80433 0.88811 0.92808 0.06334 0.12165 0.26758 1.17429 0.81424 0.72302 0.62790 0.85178 0.92205 0.88649 0.06340 0.19625 0.16318 1.17454 0.81408 0.79234 0.22893 0.84725 0.88130 0.75356 0.06004 0.07086 0.15798 1.17441 0.81388 0.75344 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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 N N C C 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 H H H H -0.291978 -0.129772 -0.060466 -0.085374 -0.234928 -0.488954 -0.409531 -0.385687 -0.446704 -0.422598 0.219118 0.518105 -0.488284 -0.636762 -0.456096 -0.396486 -0.230738 -0.251734 -0.246034 0.210834 0.241485 0.210978 0.245297 0.210560 0.233807 0.270115 0.209282 0.184130 0.235193 0.216365 0.207061 0.247462 0.191472 0.237902 0.228943 0.190906 0.237434 0.233637 0.226758 0.225640 0.229640 0.00000 -1.80019853e+00 -2.63217879e-02 3.91928868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5756 -0.0669 0.9962 4.6833 -133.4557 -106.5000 -108.4083 -2.2300 2.5015 -2.8276 -17.3344 9.6213 7.7130 -2.2300 2.5015 -2.8276 -166.9883 -1.2497 -2.1356 32.9267 -10.2817 4.4285 -13.8325 -0.0941 -4.0770 -0.4821 -4570.5969 -2069.5601 -574.0935 -29.8796 8.4500 0.3915 97.9251 0.5916 70.0373 -1075.7165 -763.4139 -461.7723 -7.6787 -7.1328 17.2215 0 -806.5342488 2.711E-9 2.703E-5 -12.8876748,7.1532208,5.734454,-1.6579146,1.8598103,-2.1022675 C01 [X(C16H22N2O1)] -1.8001985 -0.0263218 0.3919289 @ 0.000012889 -0.000027479 0.000015994 -0.000027170 0.000022815 -0.000038648 -0.000007520 -0.000042144 0.000104518 0.000051740 -0.000018546 0.000065055 -0.000078111 0.000052334 0.000001119 0.000021435 0.000066268 0.000037319 -0.000026233 0.000003111 -0.000018445 -0.000007718 -0.000045146 0.000040998 0.000015054 -0.000038128 -0.000065733 0.000000137 -0.000006157 -0.000050661 -0.000022480 -0.000019079 -0.000002878 0.000071556 0.000051609 -0.000018036 0.000026983 0.000008799 -0.000039071 0.000027123 0.000022100 -0.000084920 -0.000020450 -0.000035882 0.000015227 -0.000035629 -0.000012711 -0.000019623 0.000012338 0.000000434 0.000014743 0.000010492 -0.000007869 -0.000009256 0.000018704 0.000018820 -0.000001725 -0.000039505 -0.000005245 0.000003700 0.000005479 -0.000015309 -0.000014433 0.000028355 -0.000013026 -0.000011778 0.000017631 0.000016094 -0.000024775 0.000007055 -0.000009023 0.000013414 0.000003280 -0.000029074 -0.000008678 0.000005027 -0.000013234 -0.000013414 -0.000009462 0.000003381 0.000005749 -0.000019367 0.000021286 0.000031714 -0.000003491 0.000018895 -0.000003669 -0.000013039 -0.000004545 0.000033020 0.000001477 0.000007471 0.000018558 -0.000002207 -0.000003527 -0.000001128 -0.000010034 0.000018956 -0.000016554 -0.000016391 -0.000008837 0.000011315 -0.000002259 -0.000002216 0.000019466 -0.000007077 -0.000013159 0.000010001 0.000007153 0.000018595 0.000006528 0.000000262 0.000002285 -0.000001722 0.000001082 0.000007734 0.000005567 0.000001442 0.000005111 -0.000005354 0.000001449 0.000004237 -0.000003504 236.18399999999986 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000279665 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26426.inp" -scrdir="/scratch/" chk=000279665-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 000279665 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 14 14 12 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 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| 0.000406 0.000098 0.064458 0.021204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172196e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.9562712704 234 544 234 70 70 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 0 236.18399999999986 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330487 0.000000 3.436237 3.070632 0.000000 3.708657 1.496282 3.119515 0.000000 4.413029 2.543877 2.559656 1.575949 0.000000 4.756922 2.460630 4.644572 1.548633 2.627427 0.000000 5.115039 2.979817 5.303450 2.588623 3.208583 1.550165 0.000000 2.780392 1.487612 4.398469 2.564376 3.590196 2.718191 2.557404 0.000000 4.439760 3.242346 1.472837 2.597876 1.559493 3.967015 4.720472 4.569100 0.000000 4.124007 2.488934 4.979490 2.904255 3.507138 2.567008 1.559616 1.540283 4.816658 0.000000 1.273199 1.386596 2.506135 2.538753 3.227423 3.775365 4.350266 2.465556 3.278828 3.664675 0.000000 5.914067 3.884359 3.841174 2.598893 1.528130 2.972060 3.505130 4.741403 2.490114 4.309284 4.712238 0.000000 2.442756 2.495692 1.483486 2.917480 3.141425 4.416253 5.256107 3.863665 2.477069 4.854684 1.536378 4.529204 0.000000 4.411349 4.509212 1.478801 4.560849 3.850276 6.085796 6.752607 5.809141 2.453515 6.400228 3.730603 4.905808 2.468219 0.000000 6.814445 4.816946 4.787745 3.715400 2.557353 3.797027 3.789656 5.395107 3.529968 4.586698 5.708826 1.418475 5.657964 5.751169 0.000000 6.683568 4.648842 4.531632 3.190469 2.573410 3.408018 4.319165 5.614472 3.111505 5.347758 5.423125 1.421698 5.039907 5.464830 2.436324 0.000000 8.190505 6.126761 6.050745 4.910730 3.863607 4.761854 4.761289 6.664661 4.698396 5.767147 7.056492 2.466279 6.933166 6.899778 1.413285 2.820136 0.000000 8.079933 5.992783 5.849312 4.522981 3.872514 4.453376 5.189996 6.841030 4.391507 6.387469 6.825114 2.465944 6.436487 6.662859 2.817368 1.412236 2.441991 0.000000 8.753470 6.631401 6.507321 5.244499 4.383572 5.043112 5.386257 7.304214 5.055159 6.573990 7.542385 2.855949 7.271166 7.304849 2.449614 2.451040 1.413709 1.414471 0.000000 3.955248 2.120476 3.179714 1.111025 2.180767 2.158702 3.518652 3.348470 2.659251 3.933172 2.752005 2.998271 2.731194 4.483743 4.319665 3.123823 5.380879 4.473197 5.448683 0.000000 4.289688 2.616293 2.763183 2.178280 1.106030 3.037840 3.084649 3.348835 2.162518 3.026180 3.289696 2.158390 3.482145 4.018888 2.612601 3.466452 4.024456 4.624312 4.852243 3.051317 0.000000 4.739628 2.680665 5.213073 2.158658 3.551056 1.107194 2.186150 2.745254 4.716153 2.973830 3.903565 3.995834 4.674795 6.649800 4.889145 4.224243 5.793964 5.239884 5.949667 2.417880 3.992336 0.000000 5.723603 3.419710 5.101915 2.177780 2.853859 1.102986 2.191155 3.816377 4.146647 3.507116 4.647529 2.626047 5.024918 6.458713 3.438715 2.700703 4.140784 3.546008 4.189983 2.483844 3.456815 1.772481 0.000000 5.874061 3.839093 6.362730 3.505093 4.264258 2.172078 1.106187 3.164735 5.773760 2.203853 5.212312 4.399579 6.202766 7.823035 4.596867 5.034797 5.364459 5.741068 5.894082 4.297125 4.186628 2.393296 2.612764 0.000000 5.791105 3.644334 5.421500 3.022289 3.095514 2.188934 1.105187 3.417944 4.649538 2.200901 4.947040 3.032119 5.664810 6.793024 2.943960 3.978911 3.835345 4.675391 4.620994 3.979298 2.856718 3.075121 2.418798 1.770835 0.000000 2.292015 2.088140 4.559907 3.437727 4.272017 3.804505 3.531178 1.102634 5.034332 2.205551 2.482405 5.555847 3.987982 5.844146 6.148553 6.516095 7.475293 7.778590 8.205723 4.166741 3.865045 3.817644 4.896184 4.108171 4.293068 0.000000 3.262114 2.141534 5.197009 3.020349 4.329348 2.816584 2.832939 1.109203 5.320238 2.189395 3.055598 5.351585 4.438356 6.608232 6.086262 6.024571 7.261990 7.207062 7.763408 3.577441 4.274943 2.404602 3.885740 3.101638 3.874024 1.777279 0.000000 4.952987 3.721067 2.151774 2.850942 2.187806 4.135190 5.178289 5.133230 1.124456 5.490457 3.746110 2.721487 2.733426 2.858577 3.963739 2.785953 4.929071 4.040404 4.965994 2.473207 3.085064 4.757778 4.126635 6.147321 5.172632 5.699844 5.709944 0.000000 5.309767 4.195869 2.095550 3.534069 2.167492 4.758658 5.329875 5.411755 1.105891 5.447000 4.231025 2.630799 3.404920 2.547260 3.320512 3.315373 4.372719 4.369185 4.818424 3.692091 2.488079 5.619859 4.820313 6.397465 5.045789 5.826890 6.244116 1.788054 0.000000 4.172569 2.739417 4.579895 3.139361 3.244876 3.175183 2.206958 2.160988 4.456916 1.106513 3.705064 4.094349 4.744957 5.906949 4.184289 5.327535 5.440291 6.361189 6.415276 4.234282 2.460053 3.816087 4.001483 3.029800 2.358782 2.501010 3.088113 5.302536 4.914051 0.000000 4.742144 3.436969 6.005184 3.967923 4.600700 3.430402 2.209794 2.168758 5.909767 1.105631 4.514930 5.318451 5.822106 7.399950 5.449404 6.344725 6.538975 7.300440 7.391804 4.954763 4.057738 3.644141 4.324828 2.364185 2.808750 2.532405 2.509630 6.595285 6.510600 1.775085 0.000000 2.467865 3.360209 2.118621 3.988054 4.201072 5.453587 6.245316 4.572791 3.379938 5.687990 2.107984 5.588989 1.101247 2.502964 6.682202 6.080701 7.962031 7.462439 8.307733 3.760460 4.442112 5.621948 6.099918 7.169314 6.689302 4.473165 5.104570 3.596326 4.163969 5.548758 6.578345 0.000000 3.187069 2.823386 2.165049 2.844113 3.281210 4.255630 5.374658 4.257712 2.626433 5.256922 2.203422 4.453346 1.120891 3.025413 5.743292 4.647259 6.901757 6.017113 7.023282 2.238275 3.926269 4.397606 4.707532 6.245990 5.823176 4.590882 4.624360 2.410457 3.640886 5.313976 6.253241 1.791269 0.000000 4.158103 4.815308 2.120834 5.176697 4.645340 6.709610 7.294096 5.998817 3.400209 6.727794 3.793554 5.841742 2.688313 1.103655 6.653599 6.474956 7.863652 7.713050 8.340139 5.139694 4.668115 7.185658 7.212718 8.348734 7.422086 5.835194 6.794825 3.854745 3.563775 6.223857 7.649091 2.292043 3.433409 0.000000 5.211776 5.120332 2.119578 5.046989 4.023360 6.497116 7.017192 6.339124 2.672983 6.700334 4.517468 4.875632 3.413541 1.104607 5.489310 5.528147 6.561355 6.594827 7.058532 5.108051 4.048005 7.197808 6.791620 8.115400 6.887308 6.385237 7.229459 3.224280 2.290577 6.061394 7.689161 3.554249 3.981823 1.784777 0.000000 5.046535 5.078738 2.184376 4.953234 4.335741 6.466617 7.332428 6.480562 2.816089 7.141931 4.304967 5.221453 2.834621 1.118946 6.193820 5.496372 7.223356 6.634306 7.422326 4.630203 4.739089 6.962670 6.720491 8.370956 7.396746 6.608507 7.167898 2.773907 2.939789 6.752811 8.178926 2.800877 3.003061 1.800207 1.798021 0.000000 6.591622 4.754078 4.778086 3.943561 2.749758 4.081735 3.717228 5.155624 3.755438 4.206840 5.611200 2.175540 5.715920 5.740744 1.097494 3.431703 2.177080 3.914841 3.441782 4.740605 2.338494 5.185391 3.984792 4.570726 2.805060 5.773079 5.968219 4.446804 3.488431 3.592864 4.987199 6.684292 6.005108 6.529481 5.403970 6.359859 0.000000 6.359711 4.455025 4.325858 3.023592 2.787968 3.416756 4.634449 5.563800 3.041116 5.587532 5.092898 2.186062 4.584819 5.234831 3.435714 1.097040 3.917090 2.169768 3.438603 2.580402 3.846806 4.011252 2.790830 5.328231 4.543256 6.459450 5.860067 2.385468 3.494834 5.688407 6.613091 5.582167 3.984444 6.217232 5.490005 5.107217 4.345245 0.000000 8.944230 6.925575 6.861492 5.812828 4.733694 5.590057 5.338306 7.325561 5.579761 6.270111 7.869967 3.454567 7.816693 7.662310 2.177256 3.916087 1.095973 3.437430 2.179663 6.377933 4.696955 6.630226 5.026481 5.864090 4.306285 8.081621 7.960504 5.914054 5.149728 5.856708 6.926100 8.824361 7.873417 8.588809 7.218895 8.057965 2.502853 5.013056 0.000000 8.765066 6.714996 6.545292 5.224109 4.748010 5.118029 6.007669 7.610346 5.117519 7.262306 7.499663 3.455095 7.022153 7.281854 3.913442 2.176057 3.436717 1.096087 2.179327 4.977300 5.595383 5.751878 4.138804 6.467494 5.591771 8.577012 7.871939 4.561743 5.146328 7.324843 8.168962 8.011792 6.455766 8.344501 7.275187 7.101921 5.010917 2.491882 4.345714 0.000000 9.845340 7.706353 7.566984 6.308346 5.479196 6.010950 6.305527 8.338207 6.108086 7.550145 8.632661 3.951627 8.343374 8.302276 3.444017 3.444696 2.182252 2.182741 1.095679 6.477495 5.926216 6.869015 5.096606 6.706234 5.509082 9.255004 8.759922 5.967337 5.813629 7.405764 8.311499 9.372387 8.060396 9.353065 8.009124 8.372249 4.348073 4.342261 2.515190 2.513984 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:14,19,17,18,7,10,15,16,6,8,9,13,12,5,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,16.3,19.1/rA:41O1NNCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s6;s2;s3s5;s7s8;s1s2;s5;s3s11;s3;s12;s12;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5653140 0.2873979 0.2161198 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= 12561 NPrTT= 63300 LenC2= 11580 LenP2D= 37715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.189377533747 -806.152872508416 0.036505025330 -806.394639397284 -0.241766888868 -806.332259839370 0.062379557914 -806.506234773310 -0.173974933940 -806.533493838008 -0.027259064698 -806.534214758582 -0.000720920574 -806.534431473566 -0.000216714984 -806.534464245991 -0.000032772426 -806.534468226313 -0.000003980322 -806.534210287684 0.000257938629 -806.534211028629 -0.000000740945 -806.534210712593 0.000000316037 -806.534211220016 -0.000000507423 -806.534211252043 -0.000000032027 -806.534211255315 -0.000000003273 -806.534211255551 -0.000000000236 -806.534211255515 0.000000000035 -806.534211255530 -0.000000000015 -806.534211256 19 8.023738587178e+02 -4.861466145576e+03 1.759601804332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502019. 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= 27495 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= 1.15D-14 1.00D-09 XBig12= 3.64D+02 7.16D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.00D+02 2.11D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.94D-01 4.39D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.55D-05 8.17D-04. 66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.33D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D-12 7.56D-08. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.48D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.904 -5.281 162.746 1.811 9.050 148.556 401.778 -9.889 241.433 9.923 28.152 299.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4068S 2018-03-22T11:57:26.000+01:00 -18.71470 -14.01935 -13.99476 -9.97975 -9.94697 -9.92534 -9.92325 -9.92074 -9.92037 -9.91372 -9.91326 -9.91269 -9.91222 -9.91130 -9.91041 -9.91010 -9.89921 -9.89607 -9.89535 -0.92898 -0.85181 -0.83765 -0.78534 -0.73465 -0.71934 -0.68526 -0.67997 -0.66490 -0.65133 -0.60763 -0.59712 -0.56972 -0.55478 -0.53809 -0.52209 -0.51066 -0.47709 -0.46726 -0.45055 -0.43733 -0.42766 -0.42144 -0.41218 -0.40029 -0.39733 -0.39285 -0.37974 -0.37443 -0.37139 -0.36888 -0.36139 -0.35802 -0.34185 -0.33693 -0.33168 -0.32811 -0.32134 -0.31815 -0.30964 -0.30339 -0.29772 -0.29509 -0.28335 -0.27957 -0.27201 -0.23201 -0.22699 -0.19277 -0.18937 -0.16106 -0.04540 -0.04365 -0.01321 0.06314 0.06949 0.07431 0.08208 0.08386 0.08890 0.10170 0.10966 0.11289 0.11938 0.12318 0.12633 0.13046 0.13210 0.13430 0.13966 0.14469 0.14914 0.15201 0.15674 0.16059 0.16392 0.16817 0.17506 0.18185 0.18474 0.18931 0.19969 0.21030 0.21635 0.21873 0.22395 0.22512 0.23440 0.24001 0.25007 0.25545 0.25878 0.26412 0.26792 0.27430 0.27894 0.28661 0.28760 0.29300 0.29825 0.30725 0.31772 0.33174 0.33526 0.33657 0.34056 0.34817 0.35434 0.36022 0.36578 0.36798 0.37402 0.38890 0.39162 0.39619 0.40300 0.41031 0.41948 0.42698 0.43343 0.43731 0.44707 0.45060 0.45459 0.47164 0.47875 0.48307 0.48546 0.49920 0.50353 0.52197 0.53173 0.54166 0.55203 0.56083 0.56738 0.58338 0.58828 0.60229 0.61739 0.63625 0.65161 0.67219 0.68450 0.71139 0.71570 0.72951 0.75850 0.78850 0.79937 0.81527 0.83071 0.85014 0.87702 0.88821 0.90109 0.90501 0.91365 0.92758 0.93381 0.93973 0.96100 0.97220 0.98715 1.00971 1.02315 1.02899 1.04424 1.06176 1.06830 1.09851 1.10444 1.11108 1.11575 1.12956 1.13565 1.16062 1.17909 1.18700 1.18742 1.19429 1.21575 1.24685 1.25200 1.25656 1.28716 1.30747 1.32199 1.35991 1.39429 1.49689 1.50710 1.55352 1.56824 1.67381 1.69770 22.33269 22.44709 22.49806 22.53139 22.55188 22.56032 22.59908 22.61904 22.62756 22.63801 22.64425 22.66644 22.68442 22.70853 22.73653 22.77784 31.53488 31.54346 41.57821 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 N N C C 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 H H H H -0.291928 -0.129778 -0.060475 -0.084624 -0.235349 -0.489092 -0.409733 -0.386019 -0.446651 -0.422004 0.218897 0.518018 -0.488380 -0.636698 -0.456061 -0.396452 -0.230718 -0.251658 -0.246058 0.210785 0.241552 0.210957 0.245323 0.210570 0.233832 0.270200 0.209270 0.184115 0.235197 0.216216 0.206986 0.247499 0.191484 0.237896 0.228926 0.190886 0.237421 0.233633 0.226746 0.225617 0.229653 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 O N N C C C C C C C C C C C C C C C C -0.291928 -0.129778 -0.060475 0.126161 0.006203 -0.032813 0.034669 0.093451 -0.027339 0.001198 0.218897 0.518018 -0.049397 0.021010 -0.218640 -0.162819 -0.003972 -0.026041 -0.016405 0.00000 1.79828652e+00 1.12708335e-01 3.85022687e-01 2.33904448e+02 -5.28149216e+00 1.62746490e+02 1.81051086e+00 9.04968778e+00 1.48555509e+02 -12.9381 -7.2756 -0.0007 -0.0001 0.0005 8.0280 36.4910 47.1753 66.9029 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 36.2621 47.1453 66.8605 78.7252 93.7081 122.2097 140.5731 182.6358 203.3462 216.5564 226.6718 260.2484 282.8261 327.4721 333.7237 344.6265 360.8470 404.9686 410.0040 442.9518 454.0282 463.6581 499.6478 539.1942 580.0665 597.0807 617.5008 644.9481 705.0550 707.0626 724.2460 769.2296 772.6775 814.7670 839.4653 850.0668 852.5675 875.7713 915.8981 916.5045 925.7613 958.4582 973.5592 979.5500 990.0528 994.1553 999.6255 1022.8418 1029.2325 1031.8790 1065.6093 1073.3155 1081.8251 1100.9860 1112.9252 1117.3087 1138.6428 1140.5105 1171.0952 1172.5412 1189.3597 1197.6719 1214.9687 1231.8082 1237.7110 1247.4164 1251.5818 1264.5148 1278.4161 1300.3645 1318.6580 1326.8296 1331.6494 1337.0422 1338.6749 1345.8015 1350.7743 1359.8244 1377.4956 1381.3379 1395.8189 1434.4868 1441.1038 1453.6981 1465.8910 1470.2770 1470.5881 1470.8585 1481.9022 1483.1432 1488.7072 1495.5384 1586.3039 1589.3004 1611.2641 2811.4880 2837.7348 2867.7029 2949.5754 2966.1438 2990.0921 2997.4499 3004.8308 3019.0188 3025.6224 3033.0749 3040.4009 3061.5283 3070.2887 3075.1587 3082.8069 3088.9384 3113.3559 3114.4990 3132.0222 3142.8045 3162.3411 4.5008 3.8620 3.4528 3.1704 3.4512 3.9078 3.3288 2.0940 3.8704 1.7141 2.1555 2.7400 3.0614 3.2106 3.3307 2.9971 3.3682 2.8024 2.4741 3.0352 3.2935 2.6129 2.7808 2.7109 3.9897 4.7667 6.3843 3.2570 3.5832 1.7105 3.1990 2.1062 1.4150 3.1826 3.7401 1.8268 1.4796 3.3056 2.3807 1.5169 1.6759 2.3109 1.3961 2.3663 6.1071 1.3199 2.1213 2.3277 2.1142 2.3121 2.3332 2.1498 1.7159 1.8755 1.5646 1.5319 2.1627 3.5533 1.3088 1.0598 1.1119 1.7709 1.6202 1.6599 1.4305 2.0985 1.2613 1.7789 1.5099 1.3396 1.2599 1.3334 1.2522 1.3805 1.3067 1.3866 1.3689 1.3778 1.5273 4.1200 4.1011 1.1468 2.1306 1.0736 1.0829 1.0916 1.0557 1.1110 2.1748 1.0637 1.0850 1.0814 8.4533 5.9327 6.1457 1.0697 1.0696 1.0573 1.0827 1.0699 1.0592 1.0654 1.0665 1.0839 1.0739 1.0882 1.0990 1.0992 1.0968 1.0967 1.0977 1.0917 1.0878 1.0865 1.0903 1.0956 1.1013 0.0035 0.0051 0.0091 0.0116 0.0179 0.0344 0.0388 0.0412 0.0943 0.0474 0.0653 0.1093 0.1443 0.2029 0.2186 0.2097 0.2584 0.2708 0.2450 0.3509 0.4000 0.3310 0.4090 0.4644 0.7909 1.0012 1.4343 0.7982 1.0495 0.5038 0.9886 0.7343 0.4977 1.2448 1.5529 0.7778 0.6337 1.4938 1.1766 0.7507 0.8463 1.2507 0.7796 1.3377 3.5270 0.7686 1.2489 1.4348 1.3196 1.4505 1.5610 1.4592 1.1832 1.3395 1.1418 1.1267 1.6520 2.7232 1.0576 0.8585 0.9267 1.4967 1.4091 1.4839 1.2912 1.9239 1.1641 1.6759 1.4539 1.3346 1.2907 1.3830 1.3083 1.4540 1.3797 1.4797 1.4716 1.5011 1.7075 4.6318 4.7077 1.3904 2.6070 1.3367 1.3710 1.3903 1.3451 1.4162 2.8139 1.3786 1.4168 1.4251 12.5329 8.8290 9.4006 4.9819 5.0748 5.1229 5.5497 5.5459 5.5798 5.6399 5.6734 5.8204 5.7922 5.8985 5.9858 6.0704 6.0917 6.1107 6.1465 6.1373 6.2125 6.2093 6.3017 6.3756 6.4888 2.2818 0.0205 1.9955 0.4282 0.8687 1.2203 1.0442 0.2156 2.4002 0.4490 0.7342 0.1952 2.8475 3.5828 2.1585 2.4877 6.1968 0.0224 0.8001 2.0757 2.7350 6.5864 6.2235 9.8926 9.9538 5.5505 0.3598 3.5252 22.0821 43.7265 9.8592 30.3142 1.0570 8.7161 7.2588 2.7551 1.7701 6.2118 7.6875 2.9907 6.2187 4.1862 0.3191 9.3920 0.0574 0.0286 7.3541 4.9314 10.9692 0.7852 17.5193 9.2827 7.1904 64.5082 13.9203 10.0250 36.8292 31.4518 3.0630 0.1508 0.1432 4.3477 4.1406 5.1155 13.0764 29.9092 1.2145 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