Gaussian 09 GINC-KIMIK2032 CBGUSER 000213343 EM64L-G09RevD.01 17-Nov-2017 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 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8187.inp" -scrdir="/scratch/" chk=000213343.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 000213343 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 13 14 15 5 6 10 18 7 11 19 8 20 21 9 22 23 9 24 25 26 27 28 29 30 13 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 44 1.3817 1.4581 1.2084 1.4959 1.5 1.5024 1.5522 1.54 1.5308 1.1196 1.5407 1.516 1.1223 1.534 1.1113 1.1041 1.5339 1.1079 1.107 1.5345 1.1064 1.1061 1.1047 1.1114 1.0959 1.0956 1.0968 1.5352 1.1043 1.1025 1.1122 1.1114 1.5294 1.114 1.1112 1.5293 1.114 1.1113 1.0944 1.0987 1.0959 1.0947 1.0987 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 11 13 13 14 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 28 28 29 1 1 2 1 1 1 13 13 31 3 3 3 12 12 33 3 3 3 16 16 35 3 3 3 17 17 37 14 14 14 39 39 40 15 15 15 42 42 43 1 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 12 12 12 13 13 13 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 12 14 15 15 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 2 5 5 13 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.6022 111.9412 110.8425 111.5721 111.0678 111.02 106.6377 111.0552 108.3948 108.4949 111.126 111.0232 108.392 109.4922 108.621 108.0989 111.0243 109.6134 110.0784 109.4016 110.336 106.2701 112.1623 108.6507 109.9943 109.8148 110.0843 105.9337 110.675 109.7498 110.2412 109.8001 110.1766 106.0962 111.2332 110.0281 109.4618 110.3514 109.2728 106.3674 111.1204 111.7533 111.9754 107.3582 106.9681 107.4013 121.105 107.5695 131.3244 108.9105 101.9776 109.1758 112.7315 112.7763 110.6659 106.6665 113.9268 111.035 109.8831 109.1821 106.1121 110.0709 107.9045 112.8291 109.033 110.2661 106.5897 109.8303 108.4077 112.7858 109.0887 110.2523 106.3468 111.0635 110.7657 112.094 107.9468 107.9403 106.8317 110.9805 110.8316 112.0745 107.932 107.9588 106.8682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 1 1 1 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 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 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 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 5 13 31 32 12 33 34 12 33 34 16 35 36 16 35 36 17 37 38 17 37 38 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 28 29 30 28 29 30 28 29 30 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 33 34 3 33 34 3 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -0.9473 178.7291 78.1724 -162.4721 -45.3593 -143.6996 94.8859 -24.8443 91.0254 -30.3891 -150.1193 72.6197 -168.5045 -51.0172 -162.5085 -43.6327 73.8546 -158.972 -39.8672 77.6192 75.5455 -165.3496 -47.8632 -53.7857 68.3368 -173.0747 -177.8745 -55.752 62.8365 64.1227 -173.7547 -55.1662 56.35 -64.6315 178.8222 -179.5812 59.4373 -57.109 -60.4873 178.5312 61.9849 -172.7484 -52.8486 67.6978 63.1556 -176.9446 -56.3982 -55.8782 64.0216 -175.432 53.2359 -68.351 176.1095 -69.7714 168.6417 53.1022 172.3878 50.801 -64.7386 123.6219 -56.747 -113.3099 66.3212 4.8568 -175.5121 -57.677 -179.0208 64.4688 63.4291 -57.9147 -174.425 -179.9998 58.6564 -57.854 -54.8176 -177.4166 66.037 66.1 -56.499 -173.0454 -177.6404 59.7606 -56.7857 56.6258 179.0382 -64.3398 177.9399 -59.6477 56.9743 -65.5578 56.8546 173.4766 174.9906 -61.0598 54.9341 62.5721 -173.4783 -57.4844 -63.6494 60.3002 176.2941 171.5215 51.5761 -67.6426 53.339 -66.6064 174.1749 -63.3622 176.6925 57.4737 170.4652 50.5497 -68.747 51.7791 -68.1364 172.567 -64.653 175.4315 56.1349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 10883 LenP2D= 34349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.81D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00293 0.00357 0.00359 0.00374 0.00401 0.00459 0.00510 0.00538 0.00628 0.00686 0.01343 0.01696 0.01799 0.02017 0.02403 0.03369 0.03644 0.03931 0.04009 0.04102 0.04234 0.04289 0.04649 0.04720 0.04790 0.04842 0.04917 0.05047 0.05336 0.05420 0.05448 0.05459 0.05489 0.05493 0.05508 0.05546 0.05559 0.05575 0.05630 0.05648 0.05744 0.06144 0.06802 0.08027 0.08066 0.08164 0.08325 0.08409 0.08835 0.09241 0.09420 0.09517 0.11631 0.12042 0.12425 0.12872 0.12892 0.13091 0.13637 0.14948 0.15569 0.15967 0.15971 0.16000 0.16001 0.16003 0.16023 0.16048 0.16069 0.17256 0.17591 0.18541 0.18719 0.20715 0.21412 0.22059 0.22429 0.23619 0.24665 0.25837 0.26755 0.27201 0.27437 0.28536 0.28726 0.28961 0.29186 0.29344 0.29474 0.29526 0.29895 0.30900 0.31420 0.31573 0.31834 0.32161 0.32187 0.32317 0.32410 0.32443 0.32463 0.32492 0.32659 0.32793 0.32829 0.32913 0.32934 0.32998 0.33034 0.33166 0.33232 0.33277 0.33752 0.33829 0.33973 0.34091 0.34149 0.34177 0.34220 0.34282 0.34347 0.35394 0.39519 0.51707 0.93922 RFO step: Lambda=-2.33587139D-07. 1 2 3 0.00213894 0.00000225 0.00000000 0.00000134 0.00000006 0.00000006 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 R44 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 A82 A83 A84 A85 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 2.65196 2.82431 2.37486 2.80012 2.80808 2.81592 2.95695 2.92895 2.91870 2.10279 2.95389 2.87850 2.08887 2.92438 2.09139 2.09459 2.92028 2.09665 2.09235 2.92259 2.09214 2.09930 2.09284 2.09063 2.08962 2.09072 2.09142 2.91141 2.07900 2.08587 2.10703 2.08637 2.91142 2.08842 2.11599 2.91035 2.08967 2.11527 2.09038 2.08618 2.08917 2.09019 2.08635 2.08873 2.02914 1.98879 1.96221 1.98335 1.95728 1.95624 1.82965 1.95405 1.87233 1.88650 1.93024 1.96559 1.89294 1.92598 1.89229 1.85357 1.95491 1.90426 1.89996 1.90944 1.92059 1.87279 1.97266 1.86858 1.91711 1.90552 1.93212 1.86354 1.94061 1.91858 1.91039 1.92060 1.90804 1.86400 1.93784 1.90858 1.91189 1.92433 1.90659 1.87346 1.93171 1.94734 1.93678 1.88448 1.87629 1.88468 2.13362 1.92869 2.22061 1.93093 1.83000 1.90136 1.93895 1.93290 1.92693 1.90999 1.95920 1.91616 1.90610 1.90169 1.86962 1.97033 1.87721 1.94583 1.89237 1.91650 1.85687 1.97311 1.87932 1.93717 1.90064 1.91673 1.85217 1.92825 1.92107 1.95349 1.89852 1.87705 1.88380 1.92556 1.92270 1.95512 1.89776 1.87775 1.88325 0.00821 3.12679 1.51858 -2.67286 -0.61012 -2.48108 1.68282 -0.39465 1.51324 -0.60603 -2.68351 1.28798 -2.90838 -0.87905 -2.71675 -0.62992 1.39941 -2.66447 -0.56422 1.45599 1.32712 -2.85582 -0.83561 -0.90419 1.25983 -2.97711 -3.11949 -0.95547 1.09078 1.12158 -2.99758 -0.95134 0.94565 -1.17108 3.07349 -3.12106 1.04540 -0.99322 -1.05417 3.11229 1.07367 -3.02573 -0.92682 1.17579 1.04042 3.13933 -1.04124 -1.01804 1.08087 -3.09970 0.91995 -1.17884 3.08721 -1.26664 2.91775 0.90062 2.99327 0.89447 -1.12266 2.19281 -0.97323 -1.92400 1.19314 0.12337 -3.04268 -0.97236 -3.10353 1.13749 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0.00200 0.00194 0.00201 0.00046 0.00070 0.00048 0.00036 0.00060 0.00038 0.00044 0.00068 0.00046 -0.00026 -0.00028 -0.00035 -0.00016 -0.00019 -0.00026 -0.00023 -0.00025 -0.00032 0.00015 0.00016 0.00012 -0.00004 -0.00003 -0.00007 0.00005 0.00005 0.00001 -0.00048 -0.00031 -0.00031 -0.00062 -0.00045 -0.00045 -0.00049 -0.00033 -0.00033 -0.00029 0.00003 -0.00001 0.00031 -0.00010 0.00022 -0.00002 -0.00005 -0.00007 -0.00002 -0.00005 -0.00007 0.00011 0.00008 0.00006 0.00017 0.00018 0.00018 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00011 -0.00002 0.00007 0.00005 -0.00008 0.00001 0.00015 0.00002 0.00010 -0.00123 -0.00075 -0.00056 -0.00137 -0.00089 -0.00070 -0.00126 -0.00077 -0.00059 0.00071 0.00060 0.00071 0.00039 0.00028 0.00039 0.00019 0.00009 0.00020 0.00098 0.00092 0.00091 0.00103 0.00097 0.00097 0.00103 0.00098 0.00097 2.65223 2.82421 2.37488 2.80004 2.80809 2.81594 2.95689 2.92887 2.91856 2.10287 2.95376 2.87846 2.08900 2.92431 2.09136 2.09458 2.92025 2.09665 2.09233 2.92258 2.09210 2.09930 2.09282 2.09063 2.08956 2.09067 2.09136 2.91147 2.07909 2.08575 2.10706 2.08636 2.91136 2.08843 2.11592 2.91027 2.08967 2.11525 2.09035 2.08612 2.08915 2.09011 2.08630 2.08870 2.02942 1.98850 1.96233 1.98351 1.95744 1.95622 1.82958 1.95404 1.87227 1.88648 1.93042 1.96554 1.89288 1.92609 1.89222 1.85345 1.95491 1.90424 1.89987 1.90946 1.92056 1.87290 1.97270 1.86846 1.91720 1.90542 1.93218 1.86355 1.94058 1.91850 1.91039 1.92068 1.90802 1.86405 1.93790 1.90842 1.91191 1.92437 1.90656 1.87352 1.93173 1.94725 1.93676 1.88453 1.87632 1.88470 2.13372 1.92863 2.22057 1.93075 1.83027 1.90137 1.93883 1.93303 1.92683 1.90979 1.95946 1.91579 1.90654 1.90154 1.86965 1.97003 1.87742 1.94567 1.89274 1.91639 1.85691 1.97299 1.87934 1.93728 1.90064 1.91674 1.85217 1.92835 1.92102 1.95335 1.89858 1.87707 1.88381 1.92552 1.92273 1.95512 1.89780 1.87772 1.88324 0.00827 3.12714 1.51824 -2.67328 -0.61051 -2.48003 1.68328 -0.39414 1.51422 -0.60566 -2.68308 1.28655 -2.90939 -0.87998 -2.71811 -0.63087 1.39854 -2.66261 -0.56243 1.45785 1.32913 -2.85387 -0.83360 -0.90373 1.26053 -2.97663 -3.11913 -0.95487 1.09116 1.12202 -2.99691 -0.95088 0.94539 -1.17136 3.07313 -3.12122 1.04521 -0.99348 -1.05440 3.11204 1.07334 -3.02558 -0.92666 1.17591 1.04038 3.13930 -1.04132 -1.01799 1.08093 -3.09969 0.91948 -1.17915 3.08690 -1.26726 2.91730 0.90017 2.99278 0.89415 -1.12298 2.19252 -0.97320 -1.92401 1.19345 0.12326 -3.04246 -0.97238 -3.10358 1.13742 1.14136 -0.98984 -3.03203 -3.08823 1.06376 -0.97843 -0.95892 -3.08615 1.14834 1.11845 -1.00878 -3.05747 -3.11813 1.03782 -1.01086 0.97023 3.08814 -1.14019 3.10016 -1.06512 0.98974 -1.14096 0.97695 3.03180 -3.05200 -0.90048 1.13654 1.20598 -2.92569 -0.88867 -0.94195 1.20957 -3.03660 3.12268 1.02555 -1.06925 1.04430 -1.05283 3.13556 -0.97798 -3.07511 1.11327 3.11151 1.01605 -1.08035 1.02352 -1.07193 3.11485 -0.99772 -3.09318 1.09361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000021 0.009889 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.741831e-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 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 13 14 15 5 6 10 18 7 11 19 8 20 21 9 22 23 9 24 25 26 27 28 29 30 13 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 44 1.4034 1.4946 1.2567 1.4818 1.486 1.4901 1.5647 1.5499 1.5445 1.1127 1.5631 1.5232 1.1054 1.5475 1.1067 1.1084 1.5453 1.1095 1.1072 1.5466 1.1071 1.1109 1.1075 1.1063 1.1058 1.1064 1.1067 1.5407 1.1002 1.1038 1.115 1.1041 1.5407 1.1051 1.1197 1.5401 1.1058 1.1194 1.1062 1.104 1.1055 1.1061 1.1041 1.1053 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 A82 A83 A84 A85 11 13 13 14 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 28 28 29 1 1 2 1 1 1 13 13 31 3 3 3 12 12 33 3 3 3 16 16 35 3 3 3 17 17 37 14 14 14 39 39 40 15 15 15 42 42 43 1 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 12 12 12 13 13 13 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 12 14 15 15 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 2 5 5 13 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.2609 113.9492 112.4264 113.6375 112.1439 112.0844 104.8312 111.9588 107.2766 108.0888 110.5947 112.62 108.4577 110.3506 108.4204 106.2017 112.0083 109.1059 108.8597 109.4026 110.0415 107.3031 113.0248 107.0615 109.8424 109.1782 110.7024 106.7728 111.1886 109.9268 109.457 110.0424 109.3226 106.7991 111.0301 109.3536 109.5435 110.2558 109.2396 107.3411 110.6788 111.5741 110.9694 107.973 107.5034 107.9841 122.2474 110.5057 127.2318 110.6342 104.8514 108.94 111.0937 110.7468 110.4047 109.4344 112.2539 109.7881 109.2114 108.959 107.1216 112.8917 107.556 111.4877 108.4251 109.8075 106.3911 113.051 107.6771 110.9915 108.8986 109.8208 106.1215 110.4806 110.069 111.9268 108.7772 107.5469 107.9338 110.3263 110.1624 112.0201 108.7335 107.5874 107.9023 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 12 12 11 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 1 1 1 1 1 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 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 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 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 5 13 31 32 12 33 34 12 33 34 16 35 36 16 35 36 17 37 38 17 37 38 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 28 29 30 28 29 30 28 29 30 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 33 34 3 33 34 3 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 0.4705 179.1517 87.0082 -153.1434 -34.9571 -142.1556 96.4187 -22.612 86.7025 -34.7232 -153.7538 73.7956 -166.6379 -50.366 -155.6581 -36.0916 80.1803 -152.6627 -32.3275 83.4219 76.0386 -163.6262 -47.8769 -51.8064 72.1828 -170.576 -178.7336 -54.7444 62.4968 64.2619 -171.7489 -54.5076 54.1817 -67.0978 176.0977 -178.8236 59.8969 -56.9076 -60.3995 178.321 61.5165 -173.3616 -53.1028 67.368 59.6116 179.8704 -59.6587 -58.3293 61.9296 -177.5996 52.7094 -67.5427 176.8842 -72.573 167.1749 51.6017 171.5016 51.2495 -64.3236 125.6389 -55.7621 -110.2371 68.362 7.0684 -174.3326 -55.7119 -177.819 65.1731 65.3964 -56.7106 -173.7186 -176.9489 60.9441 -56.0638 -54.9518 -176.8341 65.7848 64.083 -57.7993 -175.1804 -178.6545 59.4632 -57.9179 55.5835 176.938 -65.3323 177.6235 -61.022 56.7077 -65.3805 55.974 173.7037 -174.7963 -51.551 65.151 69.176 -167.5787 -50.8767 -53.8979 69.3474 -173.9506 178.876 58.7255 -61.3043 59.812 -60.3385 179.6318 -56.0453 -176.1958 63.7745 178.2204 58.1628 -61.9517 58.5847 -61.4728 178.4126 -57.2242 -177.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257070 0.000000 3.719221 4.301109 0.000000 3.485349 3.118102 6.481010 0.000000 2.339207 2.485577 5.822381 1.552218 0.000000 4.364914 3.115985 6.981275 1.540015 2.549436 0.000000 3.368612 3.142066 6.885142 2.550927 1.540748 2.961733 0.000000 5.002699 3.699148 7.913044 2.533738 2.977159 1.533987 2.532280 0.000000 4.289999 3.166445 7.375999 2.971266 2.551426 2.523888 1.533891 1.534508 0.000000 3.554213 3.493397 5.886816 1.530808 2.541136 2.531589 3.907629 3.892749 4.386893 0.000000 1.381653 1.208431 4.461198 2.529057 1.516029 3.096307 2.496212 3.696143 3.090052 2.960641 0.000000 1.458112 2.715162 2.431401 4.759311 3.723616 5.434886 4.632207 6.111870 5.345503 4.617892 2.442118 0.000000 2.435949 3.136813 1.495876 5.005005 4.399227 5.603533 5.572831 6.584624 6.131142 4.425954 3.115715 1.535192 0.000000 4.807440 5.519066 1.499957 7.298804 6.830271 7.883975 8.047433 8.977872 8.594677 6.431542 5.596800 3.691891 2.482799 0.000000 4.486332 4.349958 1.502410 6.968541 6.366416 7.152483 7.259410 7.991992 7.458167 6.510716 4.884359 3.211363 2.468633 2.482790 0.000000 4.940786 6.200779 2.482642 7.565139 7.018982 8.409018 8.281913 9.498339 9.069676 6.652516 5.983012 3.988575 3.077965 1.529407 3.806086 0.000000 5.674916 5.675375 2.480867 8.411120 7.686334 8.596154 8.467666 9.336977 8.676296 8.002315 6.194089 4.273965 3.781295 3.103570 1.529257 4.276062 0.000000 4.279185 4.167699 7.462038 1.119554 2.158218 2.170988 2.786768 2.766144 3.334198 2.164276 3.465725 5.649070 5.971687 8.230695 8.033105 8.363125 9.461817 0.000000 2.297640 3.313800 5.901462 2.183600 1.122263 3.505547 2.176607 3.956165 3.504732 2.795626 2.148235 3.752604 4.489486 6.798765 6.679622 6.739477 7.945407 2.436932 0.000000 4.092867 2.413133 6.242401 2.180714 2.828521 1.111279 3.359392 2.172697 2.791283 2.771694 2.785429 4.918367 4.963630 7.181680 6.251014 7.870389 7.686809 3.095810 3.861102 0.000000 5.287763 4.058292 7.669895 2.181319 3.508931 1.104101 3.974102 2.179299 3.486357 2.757424 4.083695 6.325365 6.302154 8.438110 7.827408 8.980251 9.308128 2.516470 4.340260 1.772424 0.000000 4.167083 4.192750 7.804962 2.846293 2.166343 3.401720 1.107872 2.828667 2.175385 4.248895 3.442414 5.520577 6.450891 8.896784 8.278607 9.006606 9.495319 2.624335 2.428900 4.067553 4.244729 0.000000 3.244665 3.330899 6.716889 3.511119 2.183045 3.960746 1.106984 3.492591 2.178170 4.715487 2.687123 4.354810 5.535679 7.967765 7.090972 8.156080 8.158507 3.801423 2.540949 4.173314 5.015131 1.768091 0.000000 5.825992 4.198572 8.437112 3.492448 3.983910 2.173507 3.489663 1.106363 2.174609 4.698675 4.465688 6.795519 7.192219 9.521106 8.333089 10.177798 9.647896 3.777427 5.013062 2.491612 2.507139 3.832936 4.329402 0.000000 5.635678 4.644057 8.768362 2.820314 3.392984 2.179571 2.828804 1.106070 2.179205 4.223635 4.433666 6.870883 7.383367 9.785143 8.958224 10.189111 10.316322 2.591258 4.169306 3.092858 2.509405 2.676020 3.838154 1.768045 0.000000 5.179646 4.129828 8.283521 3.975505 3.505677 3.486889 2.175766 2.180430 1.104734 5.440813 4.075548 6.194281 7.097724 9.558392 8.309397 10.023811 9.442064 4.153951 4.330655 3.799152 4.333350 2.490664 2.515217 2.515314 2.503144 0.000000 4.027236 2.494021 6.707288 3.388118 2.845468 2.797188 2.173442 2.171541 1.111351 4.583816 2.795036 4.831983 5.583775 7.991232 6.619970 8.607964 7.789511 4.031343 3.875427 2.604258 3.798009 3.090256 2.490676 2.484834 3.090933 1.774115 0.000000 4.643768 4.403457 6.718823 2.180215 3.499395 2.815841 4.721686 4.226894 5.030576 1.095894 4.003959 5.653980 5.308528 7.124259 7.293949 7.364259 8.808309 2.481297 3.758373 3.172095 2.591146 4.932278 5.628710 4.915106 4.420969 6.042127 5.297440 0.000000 3.392670 4.001046 5.771187 2.187906 2.751763 3.496091 4.209205 4.713004 5.005192 1.095624 3.218282 4.478329 4.321940 6.201403 6.626157 6.173985 8.061984 2.543530 2.550959 3.768258 3.784895 4.444564 4.880882 5.617301 4.939731 6.023674 5.249250 1.765733 0.000000 3.279475 2.947155 5.028297 2.191586 2.873244 2.775749 4.269538 4.210367 4.592595 1.096837 2.701738 4.058994 3.625376 5.571821 5.545656 5.979546 7.059109 3.096500 3.277024 2.558496 3.070669 4.841694 4.956670 4.874054 4.776557 5.692718 4.521502 1.762280 1.766982 0.000000 2.003448 3.734074 2.731806 5.467476 4.314963 6.312728 5.157241 6.928012 6.066727 5.314555 3.264024 1.104269 2.210513 3.813625 3.752301 3.734829 4.534408 6.236576 4.081760 5.901792 7.215492 5.933496 4.733030 7.682810 7.599350 6.842911 5.645571 6.361183 4.975812 4.878927 0.000000 2.097061 2.530747 2.740576 5.138590 4.036719 5.553688 4.650216 6.042288 5.133942 5.219157 2.634276 1.102499 2.209708 4.193991 3.008340 4.732017 3.940409 6.075238 4.283862 4.926394 6.503446 5.641517 4.254627 6.601117 6.892709 5.885096 4.446696 6.247371 5.258839 4.612002 1.815003 0.000000 2.700629 2.574030 2.196361 4.518537 4.165470 4.876584 5.342196 5.938571 5.662179 3.926632 2.857128 2.180616 1.112162 3.081750 2.588472 3.938770 4.089173 5.567615 4.498037 4.120308 5.500039 6.262838 5.472427 6.442128 6.799824 6.671936 5.063592 4.723021 4.083930 2.973935 3.118344 2.559390 0.000000 2.640407 3.755138 2.160204 4.915853 4.454278 5.740240 5.796901 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4.411932 5.661651 8.084047 7.083655 8.389540 8.042894 3.781818 2.544430 4.236118 5.034876 1.779311 0.000000 5.960494 4.274565 8.534705 3.523604 4.027618 2.188229 3.509027 1.107114 2.188877 4.747233 4.582116 6.905947 7.495072 9.793281 8.206850 10.654014 9.284675 3.794938 5.032227 2.497168 2.535055 3.828548 4.358653 0.000000 5.742048 4.700673 8.868689 2.853074 3.423820 2.184994 2.830938 1.110903 2.182420 4.264192 4.517289 6.970551 7.631068 10.053068 8.834657 10.705689 10.029833 2.610050 4.172798 3.095594 2.498346 2.645480 3.839195 1.780654 0.000000 5.263681 4.202585 8.365673 4.006004 3.540132 3.514571 2.179207 2.191886 1.107481 5.496810 4.161649 6.271460 7.321544 9.733324 8.262226 10.325913 9.182494 4.152516 4.338929 3.847900 4.356331 2.491378 2.524326 2.539207 2.497672 0.000000 4.137769 2.571019 6.787562 3.414975 2.882883 2.831623 2.180793 2.177938 1.106316 4.649926 2.902026 4.919056 5.842794 8.175482 6.556183 8.911184 7.491222 4.029189 3.895114 2.665011 3.844076 3.092000 2.516787 2.495339 3.091813 1.783488 0.000000 4.804694 4.444848 6.882359 2.194189 3.538299 2.820491 4.759637 4.252214 5.072102 1.105780 4.078321 5.819177 5.572090 7.543009 7.130615 8.205120 8.640046 2.498132 3.798376 3.162651 2.572354 4.926617 5.674534 4.934124 4.441506 6.077457 5.342886 0.000000 3.544578 4.057559 5.950890 2.205946 2.796301 3.533883 4.264231 4.766755 5.074140 1.106361 3.277091 4.654758 4.517254 6.575786 6.530934 6.970305 8.027881 2.535464 2.596711 3.816457 3.794459 4.453649 4.942856 5.670573 4.974746 6.083103 5.329208 1.789353 0.000000 3.424593 2.980345 5.151142 2.198593 2.900400 2.825722 4.313974 4.270042 4.657470 1.106729 2.763546 4.197128 3.880943 5.924154 5.361991 6.691026 6.866270 3.097945 3.296997 2.607839 3.127213 4.849334 5.010318 4.935601 4.828118 5.757844 4.593893 1.784305 1.790247 0.000000 2.070494 3.742243 2.808804 5.647587 4.443286 6.481268 5.224147 7.035615 6.115025 5.593820 3.294007 1.100160 2.191795 3.850454 3.803401 3.818451 4.596733 6.403679 4.269231 6.077752 7.415701 6.025911 4.754803 7.772220 7.713021 6.860784 5.667511 6.664212 5.319104 5.130331 0.000000 2.126727 2.413313 2.682786 5.105619 4.038449 5.530306 4.686614 6.030581 5.146162 5.211866 2.576736 1.103793 2.190153 4.123987 2.926887 4.711043 3.787444 6.040065 4.330010 4.908444 6.488406 5.690840 4.341213 6.578370 6.887301 5.921212 4.450529 6.235846 5.306689 4.566540 1.809827 0.000000 2.675611 2.861087 2.165686 4.564583 4.197085 5.121192 5.472562 6.215768 5.936890 3.903846 2.953085 2.178833 1.114990 3.083607 2.595931 4.021201 4.104791 5.558208 4.412601 4.466498 5.755423 6.327020 5.607316 6.789499 7.016727 6.962572 5.418695 4.729203 3.954791 2.987847 3.095011 2.586647 0.000000 2.775749 4.121310 2.126558 5.398487 4.789200 6.322501 6.095155 7.354929 6.919257 4.675719 3.738887 2.167445 1.104062 2.522719 3.379232 2.762354 4.637037 6.204433 4.586854 5.876917 6.986053 6.813419 6.052499 8.088337 8.013896 7.889127 6.541071 5.555058 4.287181 4.039274 2.461639 3.089515 1.785212 0.000000 5.827832 6.325656 2.102420 8.464130 7.922480 8.972982 9.048238 9.985232 9.516399 7.711644 6.555391 4.526120 3.403068 1.105146 2.547539 2.161312 2.741828 9.429327 7.971691 8.198850 9.583047 9.950539 8.892998 10.451916 10.851804 10.435992 8.815354 8.433149 7.578068 6.784171 4.647435 4.728499 3.908779 3.600493 0.000000 5.146167 5.767069 2.163535 7.347542 7.019257 7.984765 8.335802 9.163674 8.891575 6.378753 5.828798 4.176412 2.712465 1.119732 2.946509 2.190110 3.893425 8.252331 6.995296 7.316016 8.480380 9.138029 8.353233 9.709242 9.940206 9.897949 8.336653 7.009059 6.164558 5.497656 4.481620 4.665682 2.967405 2.570075 1.781448 0.000000 3.923880 3.248330 2.108070 6.062719 5.488736 6.142688 6.299652 6.897356 6.371519 5.816774 3.988835 2.838120 2.503005 3.402935 1.105803 4.620337 2.167459 7.141215 5.968042 5.226006 6.885532 7.346766 6.208574 7.194274 7.892654 7.228761 5.504237 6.620862 6.114765 4.850664 3.613751 2.275566 2.424048 3.576741 3.620494 3.788493 0.000000 5.058139 4.572962 2.160656 6.918981 6.619548 7.043088 7.662943 8.048731 7.766100 6.295065 5.213264 3.988103 2.945186 2.687296 1.119353 4.198786 2.189499 7.993510 7.010593 6.111866 7.589331 8.647315 7.701350 8.328338 9.014384 8.707498 6.966326 6.927419 6.532207 5.229614 4.681969 3.801525 2.724191 3.721038 2.654149 2.735402 1.778526 0.000000 6.216443 7.476094 3.473197 9.012768 8.403957 9.884693 9.635174 10.942433 10.445507 8.136399 7.284002 5.163342 4.136639 2.188573 4.635492 1.106179 5.030603 9.795807 8.118347 9.331813 10.483399 10.359377 9.435636 11.607705 11.641536 11.369983 9.949255 8.866645 7.663459 7.435290 4.902035 5.799052 4.882787 3.636632 2.503039 2.507395 5.530228 4.835439 0.000000 5.391659 6.703052 2.777219 8.622035 7.753137 9.443426 8.780851 10.298114 9.581678 8.030924 6.533292 4.152176 3.578819 2.181657 3.991345 1.103958 4.167701 9.433054 7.511971 8.871447 10.194789 9.566176 8.410959 10.952541 11.035363 10.408860 9.024970 8.914198 7.627057 7.341139 3.672929 4.650486 4.568285 3.367468 2.499170 3.106448 4.745706 4.591869 1.796809 0.000000 4.606393 6.170356 2.825978 7.514146 6.799586 8.506178 8.013588 9.493598 8.942313 6.754112 5.780985 3.731089 2.914288 2.206337 4.279437 1.105544 5.023613 8.236572 6.427333 8.065587 9.167922 8.682779 7.799335 10.242625 10.125930 9.847172 8.543939 7.580989 6.207826 6.173360 3.400367 4.563135 3.797891 2.195458 3.099118 2.578619 4.890065 4.676672 1.784167 1.786775 0.000000 6.297523 5.614884 3.476724 8.518253 7.947593 8.441746 8.622558 9.104108 8.541407 8.245557 6.440027 5.013808 4.602037 4.158665 2.186031 5.383754 1.106079 9.608639 8.433144 7.441087 9.128410 9.702620 8.425256 9.230322 10.155159 9.282376 7.558697 8.971702 8.555168 7.227768 5.465874 4.378796 4.708496 5.523002 3.651555 4.716659 2.499751 2.511946 6.050418 5.267030 6.083621 0.000000 5.475028 5.377157 2.779459 8.302494 7.449197 8.480680 8.074207 9.050836 8.253610 8.123995 5.935251 4.045755 3.949816 3.609797 2.182418 4.434662 1.104051 9.327170 7.763222 7.607290 9.306320 9.121699 7.688508 9.346853 10.033890 8.947835 7.341814 9.002312 8.253743 7.218820 4.186088 3.481779 4.455765 4.790310 3.291020 4.497775 2.515136 3.107109 5.246527 4.033921 5.073942 1.796312 0.000000 6.370540 6.303843 2.837245 8.991882 8.357882 9.199022 9.215109 9.998694 9.410049 8.519531 6.856185 4.947488 4.274040 2.953407 2.206821 3.994694 1.105310 10.040326 8.629822 8.284925 9.885580 10.237227 8.970400 10.287125 10.981871 10.215648 8.528709 9.278393 8.612738 7.524629 5.155210 4.648908 4.663270 4.928403 2.171123 3.674207 3.104211 2.571703 4.504959 3.840719 4.879800 1.784360 1.786303 0.000000 0.8882356 0.1852865 0.1773843 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= 218 218 218 218 218 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 10815 LenP2D= 34104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.92D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -753.421450729676 -753.580527122483 -0.159076392807 -753.744849205056 -0.164322082573 -752.573140063916 1.171709141139 -753.722464486785 -1.149324422869 -753.864302758510 -0.141838271725 -753.865052188081 -0.000749429571 -753.865322424482 -0.000270236401 -753.865347300756 -0.000024876274 -753.865275966008 0.000071334749 -753.865276112682 -0.000000146674 -753.865276419970 -0.000000307288 -753.865276546694 -0.000000126724 -753.865276610936 -0.000000064241 -753.865276612285 -0.000000001349 -753.865276612340 -0.000000000055 -753.865276612339 0.000000000001 -753.865276612 17 7.505165850553e+02 -4.376618491660e+03 1.561718271425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05118220e-01 1.01726802e-01 4.04890978e-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 42 43 44 8 8 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 1 1 1 1 1 1 1 1 1 0.005523502 0.021072563 0.007221211 -0.002600351 -0.064889988 -0.032242720 0.003687285 -0.016932869 0.010506027 0.002043856 -0.000950753 0.003275983 0.004144741 0.006852290 0.006825488 0.000251455 -0.004958646 0.000677833 0.003516740 0.006066077 -0.007045540 0.003863089 -0.007233595 -0.003421236 0.000245402 -0.003011283 -0.008178238 -0.000131179 0.000939970 0.005109353 0.005790788 0.058256527 0.029409696 -0.002739646 0.004218533 0.003042525 -0.007286582 0.005076584 -0.003221768 -0.004303344 0.004338257 -0.009965013 0.002803565 0.010053652 -0.005449649 -0.002387850 0.002538603 0.000091176 -0.001322169 -0.000059211 -0.003641890 -0.003073601 -0.002106945 -0.002885349 -0.000639889 -0.010364522 -0.005534144 0.001863557 0.002322830 0.000993196 0.001390200 -0.000047353 0.003099140 0.000834695 -0.000542198 0.001752393 -0.000574300 0.000807392 -0.000285611 0.000356156 -0.000777318 -0.000700399 0.001367163 0.002342017 0.001614489 0.001590492 0.001292040 -0.000795727 0.002276198 0.001045569 0.001844816 0.003282746 -0.003537710 0.004587798 -0.002667445 0.006396582 0.002435368 -0.003984391 -0.003614798 -0.003684825 -0.005748667 -0.006012263 -0.001038107 -0.002958207 -0.002433870 -0.001099273 -0.002298803 -0.001221392 -0.002101198 -0.001570763 0.000475302 -0.005498157 0.005170416 0.002304460 0.001901641 0.002592732 -0.003266170 0.001721231 -0.003567886 0.001291145 0.003745451 0.000525029 -0.002234945 0.003674564 -0.004886177 -0.000637998 0.006023339 -0.001524755 0.000582785 -0.004047535 0.004422873 0.001270911 0.004073291 -0.000606322 -0.006111875 -0.004470984 0.002425100 0.003516147 -0.000982046 -0.005095453 -0.002114534 0.002663398 0.064889988 0.009599730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.877455238646 -753.877478635189 -0.000023396543 -753.877477868711 0.000000766478 -753.877478787967 -0.000000919256 -753.877478869376 -0.000000081409 -753.877478872787 -0.000000003411 -753.877478873757 -0.000000000970 -753.877478873780 -0.000000000023 -753.877478874 8 7.499423786619e+02 -4.343241000338e+03 1.545389636140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 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 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 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85924 0.95243 0.90297 0.99458 1.18672 1.22637 0.18697 0.37428 0.44826 1.13252 0.85915 0.97333 0.85533 1.28888 1.05925 1.03287 0.43873 0.27289 0.34181 1.15938 0.83095 0.82624 0.75492 0.90510 1.06422 1.04330 0.06271 0.24598 0.21788 1.17436 0.81414 0.72336 0.56739 0.88007 0.86443 0.85777 0.07377 0.01941 0.05261 1.17430 0.81402 0.72071 0.64239 0.84488 0.90907 0.87917 0.05237 0.10358 0.06678 1.17429 0.81422 0.72124 0.63919 0.90089 0.87496 0.88460 0.16029 0.14830 0.11011 1.17431 0.81419 0.72322 0.65142 0.88138 0.89094 0.87619 0.15922 0.15557 0.11418 1.17431 0.81425 0.72305 0.62722 0.88205 0.89561 0.87415 0.15969 0.14918 0.09790 1.17428 0.81428 0.72184 0.62999 0.91137 0.86462 0.88431 0.17102 0.08061 0.14547 1.17425 0.81429 0.72256 0.72285 0.89912 0.91520 0.89332 0.19457 0.22666 0.18730 1.17470 0.81379 0.80731 0.29671 0.86887 0.79444 0.75343 0.05481 0.08290 0.14424 1.17447 0.81405 0.75321 0.61505 0.69659 0.95610 0.91689 0.05650 0.19667 0.13949 1.17433 0.81421 0.73546 0.62615 0.82736 0.91926 0.88955 0.06051 0.17310 0.14398 1.17436 0.81427 0.73446 0.61359 0.84795 0.89707 0.87609 0.11692 0.11498 0.13674 1.17436 0.81426 0.73386 0.62160 0.92561 0.82230 0.87354 0.15621 0.10584 0.10887 1.17426 0.81434 0.72730 0.67763 0.91007 0.87107 0.92248 0.21215 0.13623 0.22617 1.17426 0.81435 0.72721 0.67453 0.89415 0.92313 0.88687 0.17662 0.22512 0.17438 0.51604 0.28527 0.51435 0.24403 0.51045 0.25217 0.51487 0.29806 0.51328 0.28149 0.51426 0.27585 0.51512 0.28456 0.51387 0.30247 0.51497 0.29069 0.51169 0.25327 0.51064 0.27567 0.51071 0.27491 0.51039 0.26724 0.51509 0.24533 0.51095 0.25859 0.51276 0.25852 0.51672 0.26818 0.51784 0.27557 0.51298 0.29718 0.51649 0.25416 0.51279 0.29702 0.50940 0.28359 0.50906 0.26322 0.51247 0.27831 0.50931 0.28176 0.50908 0.26530 0.51249 0.28187 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 42 43 44 O O 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 H H H H H H H H H -0.264261 -0.254751 -0.110678 -0.027318 -0.207272 -0.428081 -0.440632 -0.397405 -0.397779 -0.750112 0.208780 -0.319014 -0.363922 -0.326427 -0.336455 -0.671707 -0.670615 0.198685 0.241622 0.237381 0.187065 0.205236 0.209889 0.200314 0.183666 0.194339 0.235042 0.213692 0.214381 0.222369 0.239577 0.230463 0.228726 0.215102 0.206584 0.189839 0.229350 0.190196 0.207010 0.227713 0.209217 0.208924 0.225617 0.205647 0.00000 -1.11230219e-01 1.48180063e-01 4.64892710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2827 0.3766 1.1816 1.2720 -97.4155 -107.6540 -106.0041 3.6964 -0.3722 -0.8932 6.2757 -3.9628 -2.3129 3.6964 -0.3722 -0.8932 21.7794 -11.6845 -11.1180 7.9120 -5.1168 9.9563 9.9488 -1.2720 -5.5678 -3.7750 -6939.7932 -834.9673 -1062.7981 63.7517 -73.9226 2.5963 -69.4391 -26.8891 -71.1122 -1310.0261 -1347.3728 -305.0238 -14.5335 0.6268 -0.9543 0 -753.8774789 7.659E-9 3.053E-5 4.6658581,-2.9462635,-1.7195947,2.7482165,-0.2766892,-0.6640992 C01 [X(C14H27N1O2)] -0.1112302 0.1481801 0.4648927 @ -0.000134399 0.000008052 0.000006977 -0.000011034 -0.000027109 -0.000003387 -0.000044840 0.000052966 -0.000026601 -0.000079164 -0.000030765 -0.000024101 0.000029076 -0.000092271 -0.000059376 -0.000001007 -0.000016487 -0.000008992 -0.000050651 0.000028219 -0.000017828 0.000005563 -0.000023667 0.000004052 0.000021350 -0.000001259 0.000001413 0.000006628 -0.000021263 -0.000003866 0.000152835 -0.000012380 0.000007182 0.000009940 0.000041711 -0.000078868 0.000066088 -0.000056930 0.000049632 -0.000020451 -0.000008815 0.000026623 0.000004194 -0.000012075 0.000014922 0.000028186 0.000029912 0.000014019 -0.000006369 0.000018138 -0.000004313 0.000030328 0.000011365 0.000013543 -0.000005516 0.000046696 0.000031140 0.000011791 0.000017958 0.000001026 0.000010336 0.000015858 -0.000008652 -0.000001770 -0.000007773 -0.000001684 0.000007123 -0.000000644 0.000006095 -0.000014949 0.000005732 0.000008229 -0.000010559 0.000000092 -0.000014576 -0.000010058 0.000014126 0.000003920 -0.000000108 -0.000002401 0.000000230 -0.000012733 0.000018013 -0.000030705 0.000019254 -0.000019980 -0.000020132 0.000032316 0.000015129 0.000005644 -0.000030710 0.000022434 -0.000011651 -0.000006699 0.000045859 0.000051320 -0.000000168 -0.000003417 0.000038337 -0.000030609 -0.000010421 -0.000012006 0.000003663 -0.000016120 0.000015197 0.000001797 0.000018246 -0.000019587 0.000001858 -0.000007451 0.000001230 -0.000000560 -0.000008685 -0.000017639 0.000018148 0.000007467 0.000004582 0.000011260 -0.000021050 0.000029536 -0.000004433 -0.000020895 -0.000003774 -0.000012022 0.000025218 0.000029061 -0.000004845 -0.000019436 0.000020780 0.000021921 -0.000001896 -0.000016954 214.1552999999999 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000213343 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23822.inp" -scrdir="/scratch/" chk=000213343-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213343 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000425 0.000086 0.070728 0.026101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.0315055957 224 516 224 67 67 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 44 44 44 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 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330411 0.000000 3.789065 4.316166 0.000000 3.587948 3.128399 6.570813 0.000000 2.405679 2.493198 5.896852 1.564748 0.000000 4.514469 3.183278 7.102666 1.549935 2.584387 0.000000 3.428396 3.171858 6.961349 2.571487 1.563133 2.981256 0.000000 5.129581 3.765153 8.013724 2.568028 3.020227 1.547516 2.548587 0.000000 4.389355 3.228437 7.458232 3.005222 2.592508 2.552795 1.545347 1.546566 0.000000 3.703259 3.535408 6.028517 1.544510 2.578996 2.564790 3.954899 3.943356 4.448047 0.000000 1.403355 1.256722 4.492833 2.569463 1.523236 3.206559 2.533712 3.801292 3.181374 3.026910 0.000000 1.494559 2.749245 2.467462 4.856080 3.795627 5.567676 4.699720 6.220825 5.430037 4.768402 2.461532 0.000000 2.496033 3.345249 1.481760 5.202552 4.540639 5.901374 5.729322 6.859473 6.363972 4.658140 3.246603 1.540651 0.000000 4.915890 5.650519 1.485971 7.569249 7.019216 8.203404 8.210487 9.244036 8.789191 6.789772 5.723609 3.717342 2.488233 0.000000 4.466910 4.194297 1.490119 6.802693 6.256624 7.008783 7.191269 7.869907 7.379493 6.357571 4.772158 3.216537 2.469970 2.490819 0.000000 5.201408 6.473187 2.522464 8.152828 7.451768 9.002199 8.625571 9.988921 9.423880 7.396702 6.283495 4.086049 3.161364 1.540657 3.821721 0.000000 5.645975 5.361122 2.527741 8.186366 7.521960 8.309831 8.287984 9.026842 8.404056 7.850373 6.003333 4.263037 3.794738 3.187614 1.540089 4.318659 0.000000 4.341650 4.162351 7.542654 1.112749 2.139633 2.159843 2.772787 2.781123 3.339125 2.165865 3.472622 5.722034 6.128774 8.491542 7.863794 8.960844 9.248081 0.000000 2.341519 3.310646 5.998936 2.183008 1.105380 3.517806 2.181103 3.974014 3.522433 2.826444 2.117006 3.835194 4.577567 6.991044 6.605223 7.204788 7.879982 2.405165 0.000000 4.276522 2.512903 6.377131 2.179456 2.876533 1.106716 3.398502 2.181176 2.834982 2.800294 2.931891 5.077473 5.312032 7.513133 6.117025 8.443728 7.380805 3.077895 3.891567 0.000000 5.444339 4.145849 7.823397 2.177507 3.531900 1.108410 3.980783 2.190670 3.513475 2.773183 4.197168 6.477449 6.630990 8.821400 7.695001 9.666415 9.038187 2.485548 4.334652 1.784123 0.000000 4.211396 4.211072 7.881029 2.834184 2.166112 3.378836 1.109497 2.816915 2.178434 4.253898 3.459372 5.587165 6.579044 9.061053 8.202361 9.381955 9.336788 2.576845 2.416761 4.066154 4.194276 0.000000 3.278582 3.373531 6.794217 3.531812 2.200972 3.992252 1.107226 3.514957 2.196317 4.768948 2.714963 4.411931 5.661651 8.084046 7.083654 8.389540 8.042893 3.781818 2.544430 4.236118 5.034876 1.779311 0.000000 5.960494 4.274566 8.534706 3.523605 4.027618 2.188229 3.509028 1.107115 2.188877 4.747234 4.582117 6.905947 7.495073 9.793281 8.206850 10.654014 9.284675 3.794939 5.032227 2.497169 2.535055 3.828549 4.358654 0.000000 5.742048 4.700672 8.868688 2.853074 3.423819 2.184994 2.830938 1.110903 2.182419 4.264192 4.517289 6.970551 7.631068 10.053067 8.834656 10.705689 10.029833 2.610050 4.172798 3.095594 2.498346 2.645481 3.839195 1.780654 0.000000 5.263681 4.202585 8.365673 4.006004 3.540131 3.514571 2.179207 2.191885 1.107480 5.496810 4.161649 6.271460 7.321544 9.733324 8.262226 10.325913 9.182494 4.152515 4.338929 3.847900 4.356331 2.491378 2.524326 2.539207 2.497671 0.000000 4.137769 2.571019 6.787562 3.414975 2.882882 2.831623 2.180793 2.177937 1.106316 4.649926 2.902026 4.919056 5.842794 8.175481 6.556182 8.911184 7.491221 4.029189 3.895113 2.665011 3.844075 3.092001 2.516787 2.495340 3.091813 1.783488 0.000000 4.804694 4.444848 6.882359 2.194190 3.538299 2.820491 4.759637 4.252214 5.072102 1.105781 4.078321 5.819177 5.572090 7.543009 7.130616 8.205120 8.640047 2.498133 3.798376 3.162651 2.572354 4.926617 5.674535 4.934124 4.441506 6.077457 5.342887 0.000000 3.544578 4.057559 5.950890 2.205946 2.796301 3.533882 4.264230 4.766755 5.074140 1.106360 3.277091 4.654759 4.517254 6.575786 6.530933 6.970305 8.027881 2.535464 2.596712 3.816457 3.794459 4.453649 4.942856 5.670573 4.974746 6.083103 5.329208 1.789352 0.000000 3.424593 2.980345 5.151141 2.198593 2.900400 2.825722 4.313973 4.270041 4.657470 1.106729 2.763545 4.197127 3.880942 5.924154 5.361991 6.691025 6.866269 3.097945 3.296996 2.607840 3.127213 4.849334 5.010318 4.935602 4.828118 5.757843 4.593892 1.784306 1.790246 0.000000 2.070494 3.742243 2.808804 5.647588 4.443286 6.481268 5.224147 7.035615 6.115025 5.593820 3.294007 1.100160 2.191796 3.850454 3.803402 3.818452 4.596733 6.403679 4.269232 6.077753 7.415702 6.025911 4.754803 7.772221 7.713021 6.860784 5.667511 6.664213 5.319104 5.130331 0.000000 2.126726 2.413313 2.682785 5.105619 4.038449 5.530306 4.686614 6.030580 5.146162 5.211866 2.576736 1.103792 2.190153 4.123986 2.926887 4.711043 3.787444 6.040065 4.330010 4.908444 6.488405 5.690840 4.341212 6.578371 6.887301 5.921212 4.450529 6.235846 5.306688 4.566539 1.809826 0.000000 2.675612 2.861088 2.165685 4.564584 4.197086 5.121193 5.472562 6.215768 5.936890 3.903846 2.953086 2.178833 1.114990 3.083607 2.595930 4.021201 4.104791 5.558209 4.412602 4.466498 5.755423 6.327020 5.607316 6.789499 7.016727 6.962572 5.418695 4.729204 3.954791 2.987847 3.095011 2.586647 0.000000 2.775750 4.121311 2.126558 5.398488 4.789201 6.322501 6.095155 7.354929 6.919258 4.675718 3.738887 2.167446 1.104062 2.522719 3.379232 2.762354 4.637037 6.204434 4.586855 5.876917 6.986053 6.813419 6.052500 8.088337 8.013896 7.889127 6.541071 5.555058 4.287181 4.039273 2.461640 3.089515 1.785212 0.000000 5.827832 6.325656 2.102421 8.464130 7.922480 8.972982 9.048238 9.985231 9.516399 7.711643 6.555391 4.526120 3.403068 1.105146 2.547539 2.161311 2.741829 9.429327 7.971691 8.198850 9.583046 9.950539 8.892998 10.451916 10.851804 10.435991 8.815353 8.433149 7.578067 6.784170 4.647435 4.728500 3.908779 3.600493 0.000000 5.146168 5.767070 2.163535 7.347542 7.019258 7.984765 8.335803 9.163674 8.891576 6.378753 5.828799 4.176413 2.712466 1.119732 2.946510 2.190109 3.893426 8.252331 6.995296 7.316016 8.480381 9.138029 8.353234 9.709243 9.940207 9.897950 8.336653 7.009060 6.164559 5.497656 4.481621 4.665682 2.967405 2.570075 1.781447 0.000000 3.923880 3.248331 2.108070 6.062719 5.488736 6.142688 6.299651 6.897356 6.371519 5.816774 3.988835 2.838120 2.503005 3.402935 1.105803 4.620338 2.167459 7.141215 5.968042 5.226006 6.885532 7.346766 6.208573 7.194275 7.892654 7.228761 5.504237 6.620863 6.114765 4.850664 3.613752 2.275567 2.424048 3.576742 3.620494 3.788493 0.000000 5.058140 4.572963 2.160657 6.918981 6.619549 7.043088 7.662944 8.048731 7.766101 6.295066 5.213264 3.988104 2.945186 2.687296 1.119353 4.198786 2.189499 7.993511 7.010594 6.111866 7.589331 8.647315 7.701350 8.328339 9.014384 8.707498 6.966326 6.927420 6.532208 5.229614 4.681970 3.801526 2.724191 3.721039 2.654149 2.735403 1.778526 0.000000 6.216443 7.476094 3.473197 9.012768 8.403957 9.884692 9.635174 10.942433 10.445507 8.136398 7.284001 5.163342 4.136638 2.188573 4.635492 1.106178 5.030603 9.795807 8.118348 9.331813 10.483399 10.359377 9.435636 11.607705 11.641535 11.369983 9.949254 8.866645 7.663458 7.435289 4.902035 5.799052 4.882786 3.636632 2.503038 2.507394 5.530228 4.835439 0.000000 5.391659 6.703052 2.777219 8.622035 7.753137 9.443426 8.780851 10.298113 9.581678 8.030923 6.533292 4.152176 3.578820 2.181657 3.991345 1.103958 4.167701 9.433054 7.511971 8.871447 10.194789 9.566176 8.410959 10.952541 11.035363 10.408859 9.024970 8.914198 7.627057 7.341139 3.672929 4.650486 4.568284 3.367468 2.499170 3.106447 4.745707 4.591869 1.796808 0.000000 4.606393 6.170356 2.825978 7.514146 6.799586 8.506178 8.013588 9.493597 8.942313 6.754112 5.780985 3.731089 2.914289 2.206337 4.279437 1.105544 5.023613 8.236572 6.427334 8.065587 9.167922 8.682778 7.799335 10.242626 10.125930 9.847172 8.543939 7.580989 6.207826 6.173360 3.400368 4.563135 3.797892 2.195458 3.099119 2.578619 4.890065 4.676672 1.784167 1.786774 0.000000 6.297523 5.614884 3.476725 8.518253 7.947593 8.441746 8.622558 9.104108 8.541407 8.245557 6.440027 5.013808 4.602037 4.158665 2.186031 5.383754 1.106078 9.608640 8.433144 7.441087 9.128409 9.702620 8.425256 9.230323 10.155158 9.282376 7.558697 8.971702 8.555168 7.227768 5.465874 4.378796 4.708495 5.523002 3.651555 4.716660 2.499751 2.511946 6.050417 5.267030 6.083621 0.000000 5.475028 5.377157 2.779459 8.302494 7.449197 8.480680 8.074207 9.050836 8.253610 8.123994 5.935251 4.045755 3.949816 3.609796 2.182418 4.434661 1.104050 9.327171 7.763221 7.607290 9.306320 9.121698 7.688508 9.346853 10.033889 8.947835 7.341814 9.002313 8.253742 7.218819 4.186087 3.481779 4.455764 4.790310 3.291020 4.497775 2.515136 3.107109 5.246526 4.033921 5.073942 1.796312 0.000000 6.370540 6.303844 2.837245 8.991882 8.357882 9.199022 9.215109 9.998694 9.410050 8.519531 6.856186 4.947488 4.274040 2.953407 2.206821 3.994693 1.105311 10.040326 8.629822 8.284925 9.885580 10.237227 8.970400 10.287126 10.981871 10.215649 8.528709 9.278394 8.612738 7.524629 5.155210 4.648908 4.663269 4.928402 2.171123 3.674207 3.104211 2.571703 4.504958 3.840719 4.879800 1.784360 1.786303 0.000000 C14H27NO2 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 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,10,14,15,8,9,6,7,13,12,4,5,11,3,2,1/E:(1,2)(4,5)/CRV:14.3,16.1/rA:44OO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s5;s1;s3s12;s3;s3;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8882356 0.1852865 0.1773843 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= 12246 NPrTT= 60469 LenC2= 10815 LenP2D= 34104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.92D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -753.440153947378 -753.588548432822 -0.148394485444 -753.678665436531 -0.090117003709 -752.874809600188 0.803855836343 -753.799543809546 -0.924734209358 -753.858194888870 -0.058651079324 -753.876795763336 -0.018600874466 -753.877225645695 -0.000429882359 -753.877282067972 -0.000056422277 -753.877284692244 -0.000002624272 -753.877317092293 -0.000032400049 -753.877317442504 -0.000000350211 -753.877317267813 0.000000174691 -753.877317538623 -0.000000270810 -753.877317551368 -0.000000012745 -753.877317551833 -0.000000000465 -753.877317551929 -0.000000000095 -753.877317551929 0.000000000000 -753.877317552 18 7.499431600193e+02 -4.343241947965e+03 1.545389964798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 402653184 MDV= 84948351 LenX= 84948351 LenY= 84897734 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240536. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.62D+02 3.76D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.11D+01 3.50D+00. 132 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.72D-01 2.78D-02. 132 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 6.34D-05 5.97D-04. 52 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.72D-09 3.55D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.35D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 583 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.465 -5.692 153.757 -1.642 1.614 143.477 269.493 -2.094 259.047 -4.038 19.413 240.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3044.800S 2017-11-17T06:25:05.000+01:00 -18.79781 -18.75342 -13.98516 -10.01855 -9.94290 -9.91900 -9.91694 -9.91398 -9.91023 -9.90245 -9.89523 -9.88187 -9.88122 -9.88080 -9.87867 -9.87852 -9.87759 -0.99751 -0.92037 -0.83285 -0.75691 -0.69725 -0.68514 -0.68325 -0.67263 -0.63889 -0.60808 -0.58292 -0.55648 -0.54879 -0.52312 -0.50658 -0.50368 -0.47985 -0.43511 -0.42950 -0.42331 -0.41198 -0.40991 -0.40289 -0.39196 -0.38264 -0.38124 -0.37539 -0.37032 -0.36228 -0.34841 -0.34277 -0.33556 -0.32850 -0.32553 -0.32042 -0.31758 -0.31142 -0.30960 -0.30463 -0.30134 -0.29630 -0.28593 -0.28307 -0.28239 -0.27273 -0.25550 -0.25234 -0.24905 -0.21479 -0.15888 -0.04125 0.05314 0.08012 0.08741 0.09081 0.09338 0.09730 0.10604 0.11169 0.11493 0.12087 0.12303 0.12514 0.12710 0.13449 0.14266 0.14687 0.14848 0.15653 0.16171 0.16787 0.17108 0.17344 0.17444 0.17831 0.18171 0.18681 0.18847 0.18938 0.19220 0.19255 0.19667 0.20007 0.20550 0.20937 0.21391 0.21623 0.22210 0.22372 0.23055 0.23363 0.23857 0.24745 0.25822 0.27037 0.27177 0.28140 0.29015 0.29143 0.30035 0.30686 0.30921 0.31425 0.31914 0.32911 0.33482 0.34548 0.35036 0.36076 0.36530 0.36980 0.38734 0.39454 0.40037 0.40830 0.41527 0.41819 0.43393 0.44982 0.45300 0.45725 0.46175 0.46429 0.46834 0.47922 0.48620 0.49741 0.49917 0.51052 0.51986 0.53489 0.54586 0.56981 0.59065 0.61693 0.68254 0.70202 0.72929 0.75022 0.75363 0.79468 0.80221 0.83914 0.85281 0.85864 0.87256 0.87758 0.90470 0.91520 0.92863 0.93389 0.93782 0.95485 0.97470 0.97559 1.00136 1.01502 1.02190 1.05010 1.05292 1.06027 1.06670 1.07812 1.09023 1.09761 1.10153 1.11104 1.11387 1.12585 1.13717 1.14226 1.15045 1.16719 1.18421 1.19620 1.19865 1.21727 1.22061 1.23627 1.27016 1.30229 1.33946 1.37112 1.37778 1.42840 1.44444 1.46710 1.51676 1.76122 1.77704 22.41316 22.49287 22.52479 22.53090 22.55908 22.59622 22.62580 22.63058 22.64361 22.65121 22.66160 22.67994 22.68841 22.69326 31.54218 41.52700 41.58211 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 42 43 44 O O 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 H H H H H H H H H -0.264384 -0.254843 -0.110541 -0.027430 -0.206617 -0.428111 -0.441082 -0.397357 -0.397569 -0.749977 0.208815 -0.319006 -0.363820 -0.326434 -0.336466 -0.671791 -0.670788 0.198638 0.241576 0.237375 0.187088 0.205250 0.209939 0.200276 0.183612 0.194347 0.234976 0.213688 0.214353 0.222314 0.239548 0.230450 0.228642 0.215057 0.206589 0.189808 0.229353 0.190200 0.207033 0.227732 0.209240 0.208963 0.225666 0.205689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.264384 -0.254843 -0.110541 0.171209 0.034959 -0.003648 -0.025894 -0.013469 0.031753 -0.099621 0.208815 0.150992 0.079878 0.069963 0.083087 -0.027785 -0.030471 0.00000 1.06950669e-01 -4.82662614e-01 7.82173581e-02 1.97464821e+02 -5.69207785e+00 1.53756800e+02 -1.64221336e+00 1.61395203e+00 1.43476962e+02 -5.4313 -0.0008 -0.0007 0.0002 5.2054 11.1816 17.0379 26.1164 30.2300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9148 25.9173 30.0984 46.9168 66.9825 80.2589 88.6820 106.3054 158.0385 165.9587 172.6521 201.0865 220.0172 227.1267 239.2241 268.0050 277.7025 293.8171 315.0059 325.8370 340.2837 388.0645 397.6500 411.3394 441.2148 448.5736 482.5015 524.0522 547.7843 689.2721 716.4819 743.1431 763.8991 779.9801 795.8140 797.0789 811.4208 843.7847 846.1512 867.7341 899.4352 913.4746 929.2790 968.4712 974.1106 990.9315 996.3175 1045.3961 1053.9740 1068.2123 1076.3807 1077.7332 1085.6714 1089.0326 1091.1278 1104.4535 1113.1805 1123.8498 1127.1114 1139.2846 1183.1766 1208.2095 1222.5209 1241.3824 1247.5061 1249.3882 1281.3261 1282.5326 1289.3370 1296.3871 1301.9031 1311.4325 1325.1435 1332.2239 1342.8417 1350.4176 1357.4955 1363.7214 1368.5993 1375.9629 1384.8253 1387.5709 1388.0651 1388.9243 1446.4437 1460.3863 1463.1552 1463.6510 1464.7377 1468.6146 1472.2798 1473.3327 1474.2830 1480.0490 1481.3642 1483.6820 1487.5172 1491.7150 1622.8705 2856.3328 2866.0604 2907.3144 2944.1203 2958.2176 2968.4533 2969.4371 2979.9341 2981.0156 2982.3023 2987.2210 3025.1752 3025.9198 3028.4506 3030.7393 3034.8676 3035.9014 3042.7240 3052.8021 3053.3263 3063.4448 3067.7999 3073.2915 3075.3530 3089.8479 3090.7093 3124.5201 3.7775 3.8014 3.8005 4.2446 2.9538 2.6359 2.0971 2.8038 3.5094 2.4378 2.1422 1.7469 1.0801 1.5611 2.0083 1.7748 2.5193 2.1001 2.2015 3.1692 2.1643 3.2670 3.2587 3.3470 2.5507 2.8847 2.8761 2.1418 3.2389 3.1607 5.4182 2.6413 2.6758 1.5249 1.1923 1.2201 1.4649 2.7668 1.9823 2.6363 1.5177 2.0409 2.9272 1.5454 2.8325 2.2356 1.4316 1.9669 2.9746 1.8194 2.4560 2.1365 2.1671 2.3464 1.6749 2.0663 1.6481 1.9469 1.7388 1.8811 1.7571 2.2559 1.5829 1.4334 1.2633 1.4335 1.2386 1.1981 1.1825 1.2057 1.3238 1.3721 1.2903 1.3666 1.4978 1.4117 1.5002 1.3273 1.3310 1.3883 1.3496 1.2550 1.2401 1.2956 1.0944 1.0850 1.0576 1.0843 1.0538 1.0821 1.0524 1.0532 1.0899 1.0490 1.0569 1.0679 1.0738 1.0777 7.9941 1.0720 1.0712 1.0701 1.0829 1.0637 1.0362 1.0612 1.0616 1.0357 1.0356 1.0630 1.0931 1.0886 1.0907 1.0964 1.0871 1.0617 1.1018 1.0890 1.1018 1.0994 1.0992 1.0983 1.0981 1.1004 1.1003 1.1074 0.0004 0.0015 0.0020 0.0055 0.0078 0.0100 0.0097 0.0187 0.0516 0.0396 0.0376 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