Gaussian 09 GINC-KIMIK2021 CBGUSER 000216593 EM64L-G09RevD.01 22-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 332.22499999999974 0 1 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28736.inp" -scrdir="/scratch/" chk=000216593.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 000216593 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 16 16 16 16 14 14 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 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 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 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 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 17 21 24 22 25 23 26 8 10 14 15 17 39 8 9 27 28 29 30 11 12 11 31 32 13 15 33 16 34 35 36 37 16 38 18 19 20 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 1.2126 1.3663 1.4523 1.3808 1.4549 1.3913 1.4595 1.4977 1.5013 1.4938 1.4334 1.4083 1.0238 1.5368 1.5013 1.1142 1.1064 1.1109 1.1109 1.4078 1.3992 1.5078 1.115 1.1172 1.4021 1.4087 1.0864 1.394 1.0905 1.1021 1.0997 1.1022 1.4043 1.0947 1.5091 1.397 1.3917 1.4021 1.09 1.4124 1.0901 1.4123 1.4138 1.093 1.0965 1.0959 1.0937 1.0957 1.0959 1.0928 1.0942 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 21 22 23 8 8 10 15 15 17 8 8 8 9 9 27 5 5 5 7 7 29 7 7 11 5 5 5 11 11 31 9 9 10 9 9 15 11 11 16 5 5 5 35 35 36 6 6 12 13 13 15 1 1 6 17 17 19 18 18 22 18 18 21 2 2 20 3 3 19 4 4 21 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 10 14 14 17 39 39 9 27 28 27 28 28 7 29 30 29 30 30 11 12 12 11 31 32 31 32 32 10 13 13 15 33 33 16 34 34 35 36 37 36 37 37 12 16 16 15 38 38 6 18 18 19 20 20 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.8469 115.9194 112.6098 111.5139 110.5588 109.9012 126.1284 115.6865 118.185 111.448 109.3156 109.7743 108.3066 111.5274 106.3052 108.155 108.3493 113.3337 109.6741 110.1289 107.1499 119.9222 119.8595 120.2093 113.7386 112.6707 105.6539 108.4594 109.1007 106.9287 122.1238 119.2433 118.631 119.7484 119.6041 120.6472 121.2172 119.8955 118.8872 109.0297 115.1639 108.7844 108.3813 106.7428 108.4172 117.2079 122.4415 120.3506 119.2312 120.1655 120.6033 123.7803 123.7331 112.4855 118.6791 119.5738 121.746 118.7583 121.6913 119.5408 119.277 121.8989 118.8034 112.0264 127.6764 120.2917 114.891 123.7969 121.1333 119.9506 121.2948 118.7122 109.5238 101.5524 110.6388 111.8396 110.9596 111.9529 108.484 101.9576 111.5774 111.3828 111.2758 111.7742 109.8404 102.1798 110.1052 111.757 110.9592 111.6676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 10 10 10 14 14 14 8 8 8 14 14 14 8 8 8 10 10 10 17 17 39 39 15 15 39 39 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 12 12 7 7 11 11 5 5 31 31 32 32 9 9 10 10 9 9 33 33 11 11 34 34 6 6 12 12 1 1 6 6 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 2 2 20 20 3 3 19 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 20 23 42 43 44 19 23 45 46 47 21 22 48 49 50 7 29 30 7 29 30 11 31 32 11 31 32 35 36 37 35 36 37 12 16 12 16 1 18 1 18 5 29 30 5 29 30 5 29 30 11 12 11 12 11 12 10 13 10 13 15 33 15 33 9 13 9 13 9 13 16 34 16 34 6 16 6 16 15 38 15 38 13 38 13 38 19 20 19 20 22 40 22 40 21 41 21 41 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 21 -177.9306 1.2094 -70.6014 171.0168 52.0219 131.0103 -53.8133 -72.2943 170.0763 50.6366 109.9206 -72.4795 -63.3037 177.9446 59.178 -65.1475 176.0333 57.2556 172.2626 53.4434 -65.3343 41.3811 -82.5751 161.0164 164.3473 40.3911 -76.0174 -178.0338 59.9214 -61.9819 58.4396 -63.6051 174.4915 -178.621 1.4351 1.3783 -178.5657 0.2469 179.8707 -179.7523 -0.1285 55.8516 173.8265 -68.491 -63.838 54.1369 171.8194 179.9207 -62.1044 55.5781 -25.1248 155.9634 95.1604 -83.7514 -148.1983 32.8899 1.6265 -178.8832 -179.4655 0.0248 178.9155 -0.9048 0.0068 -179.8135 -9.2915 171.2152 116.9151 -62.5782 -126.9519 53.5548 -0.0866 179.8084 179.4217 -0.6834 -179.9236 0.0216 -0.1052 179.8399 0.1145 -179.9669 -179.7815 0.1371 179.8609 -0.0573 -0.0813 -179.9995 71.0955 -108.5186 -108.5285 71.8575 -178.085 0.7848 1.5204 -179.6098 177.4028 -0.922 -2.1991 179.4761 176.408 1.0907 -2.4866 -177.8039 179.4896 0.2779 -2.1334 178.6549 0.8048 -176.8569 179.8814 2.2198 4.5593 -177.8118 179.4467 -2.9244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15382 LenP2D= 47135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.73D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00274 0.00298 0.00450 0.00579 0.00740 0.00802 0.00870 0.01015 0.01177 0.01195 0.01300 0.01410 0.01449 0.01590 0.01620 0.01719 0.01827 0.01869 0.01976 0.01994 0.02035 0.02050 0.02093 0.02097 0.02109 0.02122 0.02313 0.02465 0.02489 0.02881 0.03223 0.03605 0.04434 0.04610 0.04718 0.05474 0.06064 0.06576 0.06836 0.07292 0.08342 0.08805 0.09225 0.09840 0.09914 0.09990 0.10050 0.10111 0.10569 0.10651 0.10804 0.12051 0.14233 0.15147 0.15416 0.15659 0.15778 0.15844 0.15905 0.15987 0.15999 0.16002 0.16011 0.16026 0.16028 0.16064 0.16129 0.16177 0.16472 0.16544 0.17294 0.17425 0.19905 0.21140 0.21374 0.22462 0.23072 0.23141 0.23417 0.23664 0.23853 0.24265 0.24365 0.24513 0.24745 0.25138 0.25909 0.27346 0.28082 0.28295 0.30084 0.30300 0.30817 0.31610 0.31772 0.31883 0.32145 0.32203 0.32457 0.32502 0.32966 0.33023 0.33181 0.33450 0.33497 0.33517 0.33992 0.34126 0.34128 0.34178 0.34250 0.34313 0.34332 0.34452 0.34502 0.34750 0.34798 0.34841 0.35202 0.35654 0.37442 0.37679 0.38272 0.39557 0.39971 0.41177 0.41438 0.41656 0.42886 0.43451 0.43843 0.44443 0.44791 0.44922 0.45746 0.46234 0.46709 0.47437 0.47769 0.49014 0.52837 0.60648 0.85573 RFO step: Lambda=-4.10498232D-08. 1 2 0.00078851 0.00000029 0.00000021 0.00000005 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 R45 R46 R47 R48 R49 R50 R51 R52 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 A86 A87 A88 A89 A90 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 2.40215 2.65642 2.79813 2.67013 2.80069 2.67001 2.81014 2.79776 2.79477 2.78373 2.69212 2.63476 1.93088 2.91002 2.87736 2.09316 2.09274 2.08914 2.11999 2.68407 2.66870 2.87809 2.12718 2.09277 2.67429 2.68041 2.07805 2.66052 2.07389 2.08865 2.11771 2.08707 2.68508 2.06094 2.85336 2.67518 2.67874 2.65588 2.06605 2.67015 2.07053 2.69110 2.69563 2.08224 2.07958 2.09240 2.09060 2.07950 2.08775 2.08830 2.07965 2.08641 2.04689 2.00849 1.98753 1.94782 1.97812 1.94990 2.24502 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0.00044 0.00038 0.00010 0.00010 0.00009 -0.00006 -0.00006 -0.00007 -0.00023 -0.00026 -0.00024 -0.00006 -0.00010 -0.00007 0.00025 0.00021 0.00020 0.00008 0.00004 0.00003 -0.00003 -0.00004 -0.00009 -0.00010 0.00017 0.00017 0.00023 0.00023 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00009 -0.00006 -0.00010 -0.00006 0.00004 0.00003 0.00004 0.00003 0.00023 0.00020 0.00028 0.00025 0.00023 0.00020 0.00003 0.00001 0.00006 0.00004 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00005 0.00006 -0.00003 -0.00005 -0.00005 -0.00006 0.00021 0.00013 0.00022 0.00014 -0.00006 -0.00004 0.00002 0.00003 0.00010 0.00018 0.00002 0.00010 0.00003 0.00003 0.00001 0.00002 0.00003 -0.00011 -0.00005 -0.00019 0.00019 0.00000 0.00035 0.00016 -0.00031 -0.00011 -0.00032 -0.00012 0.00005 -0.00010 -0.00001 0.00010 -0.00003 -0.00002 -0.00004 0.00004 0.00008 0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 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-0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00041 0.00045 0.00047 0.00052 0.00046 -0.00009 -0.00002 0.00025 0.00021 0.00021 0.00033 0.00012 -0.00010 -0.00010 -0.00014 -0.00001 -0.00003 -0.00002 0.00013 0.00011 0.00012 -0.00004 -0.00007 -0.00008 -0.00017 -0.00021 -0.00022 -0.00008 -0.00009 -0.00010 0.00005 0.00004 0.00004 -0.00008 -0.00011 -0.00007 -0.00011 0.00017 0.00018 0.00017 0.00017 -0.00004 -0.00002 -0.00001 -0.00009 -0.00007 -0.00006 -0.00009 -0.00007 -0.00006 0.00016 0.00010 0.00023 0.00018 0.00021 0.00016 -0.00019 -0.00010 -0.00014 -0.00005 0.00005 0.00005 -0.00001 0.00000 0.00011 0.00002 0.00009 0.00000 0.00016 0.00007 0.00005 0.00006 0.00014 0.00015 0.00002 0.00006 0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00007 0.00028 0.00043 0.00028 0.00042 0.00000 0.00003 -0.00013 -0.00011 -0.00004 0.00008 0.00010 0.00023 0.00014 0.00006 0.00011 0.00004 0.00004 0.00000 -0.00008 -0.00012 -0.00031 -0.00010 -0.00027 -0.00007 0.00017 -0.00004 0.00025 0.00004 0.00004 -0.00017 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00006 0.00005 0.00000 0.00001 -0.00002 0.00012 -0.00008 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00021 0.00000 0.00010 0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00010 -0.00007 0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00010 -0.00008 0.00007 -0.00011 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00010 0.00010 -0.00004 0.00008 -0.00005 -0.00008 0.00007 0.00001 -0.00015 0.00013 0.00002 0.00014 0.00004 -0.00016 -0.00016 0.00005 0.00009 0.00003 -0.00001 0.00004 0.00002 -0.00011 0.00003 0.00000 0.00001 0.00005 0.00000 -0.00011 0.00005 -0.00041 -0.00022 0.00092 0.00101 0.00096 0.00042 0.00049 0.00036 0.00032 0.00027 0.00030 0.00029 0.00035 0.00034 0.00024 0.00009 0.00007 0.00007 0.00007 0.00005 0.00005 -0.00026 -0.00034 -0.00032 -0.00023 -0.00030 -0.00029 0.00018 0.00012 0.00011 0.00014 0.00008 0.00007 -0.00011 -0.00015 -0.00016 -0.00021 0.00035 0.00034 0.00040 0.00040 -0.00001 0.00001 -0.00002 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00008 0.00012 0.00007 0.00025 0.00019 0.00023 0.00017 -0.00029 -0.00016 -0.00023 -0.00011 0.00009 0.00008 0.00003 0.00003 0.00035 0.00022 0.00038 0.00025 0.00039 0.00027 0.00008 0.00007 0.00020 0.00019 0.00002 0.00007 0.00003 0.00008 0.00002 0.00006 0.00003 0.00007 -0.00005 -0.00008 -0.00010 -0.00013 0.00050 0.00056 0.00050 0.00057 -0.00005 -0.00002 -0.00012 -0.00008 0.00006 0.00026 0.00013 0.00033 0.00016 0.00009 0.00012 0.00006 0.00006 -0.00011 -0.00013 -0.00031 -0.00012 -0.00011 0.00008 0.00009 -0.00013 -0.00014 -0.00007 -0.00008 2.40219 2.65625 2.79812 2.67020 2.80068 2.67002 2.81015 2.79774 2.79480 2.78370 2.69211 2.63481 1.93088 2.91001 2.87737 2.09316 2.09275 2.08915 2.12000 2.68406 2.66872 2.87810 2.12717 2.09279 2.67431 2.68041 2.07804 2.66052 2.07389 2.08866 2.11770 2.08708 2.68508 2.06094 2.85332 2.67511 2.67880 2.65593 2.06605 2.67016 2.07052 2.69122 2.69555 2.08218 2.07959 2.09239 2.09060 2.07950 2.08776 2.08830 2.07964 2.08641 2.04710 2.00849 1.98764 1.94784 1.97813 1.94989 2.24499 2.00489 2.03293 1.94678 1.88806 1.92085 1.90721 1.92658 1.87239 1.91072 1.89128 1.95064 1.91850 1.91874 1.87339 2.09588 2.10578 2.08145 1.97260 1.93637 1.89143 1.89003 1.91373 1.85612 2.11781 2.07356 2.09138 2.12151 2.07451 2.08716 2.13486 2.07921 2.06911 1.91388 1.97904 1.91567 1.88115 1.88473 1.88677 2.04743 2.15376 2.08200 2.07297 2.12394 2.08626 2.15334 2.11468 2.01507 2.03700 2.16423 2.08194 2.10023 2.08702 2.09591 2.10813 2.14837 2.02477 2.03427 2.15187 2.09280 2.06392 2.11059 2.10644 2.08701 2.12079 2.07536 1.93597 1.83073 1.91992 1.93525 1.92292 1.91720 1.91906 1.83734 1.93852 1.91731 1.92037 1.92975 1.91605 1.83909 1.92660 1.92336 1.92538 1.93169 -2.29202 0.94887 -1.03572 -3.12614 1.09618 2.08366 -1.12940 -1.10476 3.11417 1.02505 1.97298 -1.16234 -1.10166 3.11070 1.02454 -1.16312 3.02775 0.96699 2.90030 0.80799 -1.25278 0.82547 -1.30131 2.95026 3.06044 0.93366 -1.09796 -3.06641 1.11329 -0.99866 0.99808 -1.10540 3.06583 -3.13061 0.01112 -0.01988 3.12184 0.05785 -3.09887 -3.05246 0.07401 0.89585 2.97140 -1.25326 -1.20219 0.87336 2.93188 3.04040 -1.16724 0.89129 -0.35803 2.79710 1.72872 -1.39934 -2.49929 0.65583 0.04555 -3.12780 -3.10938 0.00045 3.12439 -0.01405 -0.00378 3.14096 -0.26674 2.90693 1.88587 -1.22364 -2.37893 0.79474 0.00242 -3.14077 3.11275 -0.03044 -3.13722 0.00425 0.00120 -3.14051 -0.00195 -3.13942 3.14123 0.00376 3.14010 -0.00552 -0.00136 3.13620 0.28534 -2.84982 -2.84149 0.30654 -3.12790 0.00584 0.00758 3.14131 3.11532 0.04276 -0.01968 -3.09224 3.10323 0.03293 -0.03047 -3.10077 -3.05452 -0.00867 0.02273 3.06858 -0.04811 3.08738 -3.08722 0.04826 0.00632 -3.12904 3.07470 -0.06066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.003801 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.989528e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 17 21 24 22 25 23 26 8 10 14 15 17 39 8 9 27 28 29 30 11 12 11 31 32 13 15 33 16 34 35 36 37 16 38 18 19 20 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 1.2712 1.4057 1.4807 1.413 1.4821 1.4129 1.4871 1.4805 1.4789 1.4731 1.4246 1.3943 1.0218 1.5399 1.5226 1.1077 1.1074 1.1055 1.1219 1.4203 1.4122 1.523 1.1257 1.1074 1.4152 1.4184 1.0997 1.4079 1.0975 1.1053 1.1206 1.1044 1.4209 1.0906 1.5099 1.4156 1.4175 1.4054 1.0933 1.413 1.0957 1.4241 1.4265 1.1019 1.1005 1.1072 1.1063 1.1004 1.1048 1.1051 1.1005 1.1041 -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 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 A86 A87 A88 A89 A90 21 22 23 8 8 10 15 15 17 8 8 8 9 9 27 5 5 5 7 7 29 7 7 11 5 5 5 11 11 31 9 9 10 9 9 15 11 11 16 5 5 5 35 35 36 6 6 12 13 13 15 1 1 6 17 17 19 18 18 22 18 18 21 2 2 20 3 3 19 4 4 21 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 10 14 14 17 39 39 9 27 28 27 28 28 7 29 30 29 30 30 11 12 12 11 31 32 31 32 32 10 13 13 15 33 33 16 34 34 35 36 37 36 37 37 12 16 16 15 38 38 6 18 18 19 20 20 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.2781 115.0778 113.8771 111.6016 113.3377 111.7211 128.6299 114.8695 116.4791 111.543 108.1722 110.0606 109.274 110.3852 107.2813 109.4732 108.3631 111.7628 109.9219 109.9386 107.3374 120.0846 120.6532 119.2577 113.0192 110.9475 108.3729 108.2881 109.6514 106.347 121.3402 118.8066 119.8281 121.5541 118.8611 119.5846 122.3189 119.1295 118.5516 109.6559 113.3894 109.7597 107.7811 107.9909 108.1042 117.308 123.4018 119.2902 118.7721 121.694 119.5335 123.3784 121.1565 115.4592 116.7075 124.0072 119.2843 120.3354 119.5753 120.0877 120.7874 123.0986 116.0053 116.5574 123.2884 119.9114 118.2583 120.9238 120.6891 119.5857 121.5053 118.908 110.9151 104.8908 110.0124 110.8908 110.1724 109.8427 109.9524 105.2725 111.0667 109.8525 110.0353 110.565 109.7815 105.3712 110.3831 110.2005 110.3225 110.6751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 10 10 10 14 14 14 8 8 8 14 14 14 8 8 8 10 10 10 17 17 39 39 15 15 39 39 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 12 12 7 7 11 11 5 5 31 31 32 32 9 9 10 10 9 9 33 33 11 11 34 34 6 6 12 12 1 1 6 6 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 2 2 20 20 3 3 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 20 23 42 43 44 19 23 45 46 47 21 22 48 49 50 7 29 30 7 29 30 11 31 32 11 31 32 35 36 37 35 36 37 12 16 12 16 1 18 1 18 5 29 30 5 29 30 5 29 30 11 12 11 12 11 12 10 13 10 13 15 33 15 33 9 13 9 13 9 13 16 34 16 34 6 16 6 16 15 38 15 38 13 38 13 38 19 20 19 20 22 40 22 40 21 41 21 41 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 -131.2993 54.379 -59.3953 -179.1723 62.751 119.3611 -64.7375 -63.3185 178.4108 58.7154 113.0263 -66.614 -63.1402 178.2106 58.6878 -66.647 173.4737 55.4005 166.171 46.2917 -71.7815 47.3112 -74.5401 169.0556 175.3635 53.5121 -62.8921 -175.7024 63.7803 -57.2253 57.1782 -63.3391 175.6553 -179.3644 0.6457 -1.1302 178.88 3.2945 -177.572 -174.9157 4.2178 51.329 170.248 -71.8053 -68.8757 50.0433 167.99 174.2062 -66.8748 51.0719 -20.5205 160.2577 99.0342 -80.1875 -143.2121 37.5662 2.6262 -179.2005 -178.1412 0.0321 179.0094 -0.8095 -0.2187 179.9623 -15.303 166.542 108.0311 -70.1239 -136.3252 45.5199 0.1339 -179.957 178.3356 -1.7553 -179.7506 0.2396 0.0671 -179.9427 -0.1131 -179.879 179.9773 0.2114 179.9172 -0.3118 -0.0725 179.6986 16.3205 -163.3145 -162.8339 17.531 -179.2124 0.3354 0.4408 179.9886 178.4914 2.4348 -1.1349 -177.1914 177.7926 1.8811 -1.7529 -177.6644 -175.0147 -0.4901 1.31 175.8346 -2.7499 176.8998 -176.8895 2.7602 0.3698 -179.2729 176.1716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626556 0.000000 5.355658 4.947439 0.000000 6.433147 2.944674 2.906343 0.000000 7.743532 11.262716 11.957556 12.828417 0.000000 2.313570 5.257329 5.679402 6.409068 6.516526 0.000000 6.724071 9.389505 10.208393 10.886247 2.457444 4.935351 0.000000 7.719019 10.859840 11.374548 12.263928 1.497666 6.166888 1.536790 0.000000 5.293390 8.521210 9.161939 9.963950 2.874052 3.715799 1.501341 2.510592 0.000000 6.618054 10.687682 11.130493 12.153808 1.501263 5.746547 2.958853 2.479090 2.552069 0.000000 5.236765 9.222444 9.671338 10.646030 2.519874 4.238995 2.518876 2.832435 1.407845 1.507805 0.000000 4.319647 7.190062 7.854404 8.570227 4.270769 2.426054 2.510716 3.782343 1.399238 3.830189 2.433569 0.000000 4.160266 8.728499 8.971867 10.054920 3.807452 3.745901 3.801132 4.215892 2.424180 2.503096 1.402130 2.796889 0.000000 9.022290 12.747118 13.268601 14.260286 1.493753 7.923040 3.793613 2.458765 4.309175 2.451896 3.802428 5.707279 4.949169 0.000000 2.931450 6.564137 6.990746 7.842416 5.133890 1.433401 3.804454 4.907084 2.428704 4.313775 2.806627 1.408748 2.413996 6.522076 0.000000 2.820461 7.444915 7.638382 8.684755 4.952240 2.487239 4.313836 5.085889 2.812625 3.799250 2.436261 2.440473 1.394030 6.207138 1.404310 0.000000 1.212621 4.808268 4.843042 5.704970 7.643122 1.408255 6.267469 7.421203 4.955001 6.699267 5.223597 3.764063 4.409082 9.004956 2.533404 3.017546 0.000000 2.404228 3.597381 3.630696 4.196653 8.934480 2.426141 7.315246 8.575385 6.141044 8.094921 6.597198 4.824182 5.884481 10.330911 3.811213 4.501774 1.509108 0.000000 3.139662 4.174908 2.345708 3.727653 9.797418 3.405441 8.153872 9.338870 7.006363 8.932889 7.454792 5.705195 6.724842 11.140023 4.728769 5.363016 2.500508 1.397009 0.000000 3.389777 2.304201 4.181028 3.718829 9.431982 3.107261 7.707002 9.083800 6.647822 8.708386 7.216183 5.310035 6.607128 10.883983 4.467543 5.268931 2.507442 1.391682 2.436043 0.000000 4.632206 1.366344 3.724637 2.427406 10.746948 4.415408 8.904545 10.315245 7.932448 10.074806 8.577478 6.564347 8.001354 12.206444 5.811092 6.657238 3.803200 2.419552 2.818170 1.412419 0.000000 4.443666 3.734940 1.380793 2.445007 11.053152 4.614209 9.276583 10.523541 8.218741 10.254791 8.764260 6.870962 8.085688 12.419616 5.998882 6.719002 3.785962 2.408829 1.402141 2.804396 2.431424 0.000000 5.066940 2.494051 2.465191 1.391311 11.514817 5.050970 9.647753 11.001385 8.659096 10.797053 9.289761 7.274855 8.669787 12.939634 6.483281 7.296465 4.313768 2.805372 2.452481 2.449857 1.412289 1.413791 0.000000 6.966081 1.452282 5.302942 2.654808 12.630524 6.626095 10.676697 12.164463 9.876594 12.098425 10.630688 8.531709 10.161478 14.117782 7.958849 8.870293 6.160346 4.839060 5.135503 3.661212 2.427090 4.341527 2.934385 0.000000 6.625521 5.398533 1.454937 2.935491 12.726856 6.590421 10.812804 12.003106 9.912749 12.022021 10.566656 8.588499 10.005327 14.038751 7.905007 8.703391 5.965803 4.698421 3.508618 5.054740 4.360238 2.404100 3.022430 5.457768 0.000000 6.908543 3.859063 3.175616 1.459515 13.825632 7.320627 12.010604 13.349770 10.985183 13.039098 11.538045 9.612371 10.808459 15.240136 8.739142 9.416601 6.399509 4.946699 4.356365 4.586410 3.390963 3.084431 2.372193 3.451994 3.370733 0.000000 7.110456 9.326047 10.679094 11.080250 2.727224 5.287939 1.114236 2.176244 2.132238 3.406807 3.059561 2.967203 4.288663 4.057610 4.232297 4.772254 6.619924 7.613694 8.580943 7.817821 8.997121 9.650288 9.870230 10.599783 11.279898 12.228018 0.000000 6.969856 9.217487 9.882600 10.555348 3.424330 4.977595 1.106352 2.176274 2.167266 3.952112 3.390056 2.686060 4.553193 4.618001 4.069297 4.836383 6.360032 7.241287 7.973152 7.625044 8.718519 9.006370 9.379449 10.429143 10.353092 11.747931 1.777000 0.000000 8.737009 11.536827 12.210116 12.994451 2.127155 7.064900 2.178421 1.110949 3.464699 3.428000 3.902559 4.646111 5.298446 2.633896 5.870819 6.145766 8.368987 9.451961 10.221520 9.881152 11.064538 11.352065 11.773279 12.798571 12.757712 14.137856 2.471169 2.526035 0.000000 7.708029 11.123883 11.148305 12.278609 2.189742 6.239613 2.184202 1.110866 2.839552 2.764273 3.064218 3.988017 4.311337 2.805065 5.011865 5.148766 7.442179 8.594292 9.210873 9.247647 10.460335 10.410960 11.016470 12.415942 11.754343 13.339218 3.098067 2.490718 1.787748 0.000000 6.852081 11.295927 11.280935 12.549156 2.188024 6.179105 3.684514 2.963296 3.239023 1.115019 2.140423 4.423796 2.801593 2.604077 4.770548 4.113043 7.034148 8.456437 9.160420 9.214079 10.575239 10.514350 11.183632 12.704283 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10.764576 3.426918 5.019183 1.107433 2.183500 2.172451 3.929436 3.390858 2.731794 4.561417 4.630699 4.119850 4.876214 6.395102 7.298393 8.607407 7.159020 8.361351 9.625055 9.541694 9.303204 11.594779 11.788090 1.783841 0.000000 8.865325 10.976805 13.188174 13.206969 2.108405 7.120923 2.180296 1.105526 3.480921 3.389816 3.907892 4.695799 5.320249 2.605484 5.937216 6.200114 8.436487 9.532220 10.810011 9.526222 10.787341 11.931077 11.945067 11.818737 13.938481 14.154762 2.428955 2.566505 0.000000 7.897324 10.626844 12.276003 12.585014 2.163810 6.356662 2.192746 1.121851 2.888523 2.703219 3.093002 4.080410 4.369393 2.860819 5.132415 5.252968 7.583545 8.758109 9.924804 8.946965 10.247283 11.103337 11.276672 11.441511 12.952880 13.583715 3.087787 2.473149 1.794412 0.000000 7.032879 11.170109 11.902352 12.740864 2.155153 6.220798 3.608318 2.848858 3.202319 1.125657 2.159313 4.403255 2.900781 2.674887 4.822856 4.205879 7.147073 8.566264 9.551788 9.122198 10.519679 10.885378 11.347359 12.184368 12.732702 13.556396 4.322986 4.381398 3.780312 2.652512 0.000000 6.969105 11.131107 11.966894 12.757420 2.108591 6.264417 3.871441 3.386974 3.365793 1.107446 2.163439 4.540063 2.749065 2.701581 4.856749 4.118498 7.137253 8.574367 9.593799 9.108481 10.516522 10.933185 11.368412 12.289778 12.963334 13.415807 4.165867 4.898069 4.202516 3.755052 1.787530 0.000000 4.886199 6.208077 8.475764 8.327028 4.897319 2.633153 2.741379 4.196358 2.168590 4.732213 3.435775 1.099656 3.892122 6.341135 2.182036 3.446317 4.024468 4.808839 6.161902 4.654131 5.911220 7.153707 7.070477 7.142522 9.236447 9.290695 3.038331 2.542736 4.881143 4.464809 5.288270 5.478251 0.000000 4.700628 9.759799 9.749131 10.923873 4.158102 4.657744 4.719910 4.865057 3.433823 2.731345 2.172365 3.889924 1.097455 5.092855 3.424445 2.159515 5.160594 6.667757 7.468464 7.499433 8.894678 8.859728 9.514385 10.938890 10.749314 11.529694 5.220036 5.507591 5.921153 4.933488 2.895624 2.590812 4.989575 0.000000 9.329626 12.948340 14.253838 14.831481 2.118236 8.338833 4.565916 3.415373 4.863158 2.672716 4.121205 6.244391 5.093287 1.105265 6.931036 6.434899 9.367256 10.743066 11.852136 11.110950 12.495653 13.153573 13.468059 14.033898 15.203399 15.553359 4.686464 5.507541 3.621164 3.856736 2.967032 2.456605 6.954714 5.011308 0.000000 9.431774 12.936280 14.225774 14.801764 2.176347 8.314435 4.277734 2.818276 4.741658 2.784791 4.173589 6.131096 5.262507 1.120641 6.926662 6.553550 9.401209 10.746860 11.842810 11.105549 12.474393 13.127611 13.441709 13.887531 15.029536 15.665595 4.738977 4.967818 3.003309 2.761678 2.538440 3.171736 6.761701 5.301256 1.798317 0.000000 9.957103 12.832153 14.664167 14.945000 2.118913 8.585677 4.028887 2.705155 4.866759 3.397968 4.618169 6.255305 5.878995 1.104428 7.244495 7.082750 9.776503 11.036714 12.248792 11.207261 12.539441 13.473448 13.628260 13.804390 15.530199 15.771633 4.077972 4.762773 2.369334 3.235247 3.714378 3.678509 6.719761 6.088798 1.787576 1.801332 0.000000 2.195673 7.656145 7.250105 8.515219 5.944199 2.753252 5.465912 6.207583 3.943377 4.729928 3.464778 3.437111 2.187454 7.163725 2.176243 1.090604 2.793358 4.289311 4.983762 5.299399 6.639178 6.379955 7.111504 8.847173 8.289943 9.088765 5.915456 5.945138 7.268318 6.266551 4.988016 4.845566 4.345235 2.505662 7.251416 7.425777 8.040963 0.000000 3.224222 4.472166 6.202697 6.196483 6.793710 1.021775 4.931604 6.304366 3.937889 6.256984 4.756381 2.527215 4.507561 8.251302 2.073129 3.378834 2.063580 2.540205 3.908375 2.497457 3.849065 4.877070 4.876277 5.530323 7.014443 7.131517 5.201430 4.786586 7.095082 6.456393 6.719421 6.823156 2.280595 5.481630 8.724223 8.627684 8.771625 3.754124 0.000000 2.490086 5.327520 2.639651 4.642996 10.194804 4.013781 8.925138 10.047270 7.585004 9.170299 7.732419 6.386333 6.715749 11.540380 5.128137 5.341846 2.663788 2.174210 1.093308 3.435008 3.926679 2.170530 3.451007 6.227937 3.720440 5.111545 9.304765 8.943773 11.014600 10.014429 9.381594 9.440344 6.589510 7.143299 11.775495 11.772663 12.308621 4.655906 4.443022 0.000000 4.111846 2.536700 5.324452 4.582612 8.546932 2.697327 6.562927 8.034006 5.743272 8.109152 6.619986 4.355059 6.340022 10.018948 3.946875 5.139561 2.880133 2.214996 3.459189 1.095680 2.134160 3.912499 3.419998 3.761800 6.138695 5.483358 6.615159 6.335035 8.711249 8.281382 8.656924 8.603238 3.862484 7.265549 10.469181 10.481286 10.451313 5.302577 1.999849 4.371173 0.000000 7.566083 2.138103 4.961919 2.254704 12.910928 6.926018 10.745743 12.215492 10.088633 12.513486 11.022944 8.696506 10.690112 14.371175 8.289727 9.403681 6.575630 5.148253 5.185042 4.096837 2.766382 4.216719 2.852317 1.101872 4.925873 3.359258 10.809768 10.273676 12.793479 12.343243 12.961126 13.064927 8.046714 11.562710 14.899669 14.763118 14.743745 9.351866 6.270796 6.214646 4.500529 0.000000 8.060753 2.059364 6.450757 3.845905 12.332735 6.931085 10.055717 11.558758 9.619133 12.134401 10.704156 8.295989 10.586257 13.776178 8.163080 9.417051 6.919027 5.679354 6.129844 4.354933 3.338639 5.460475 4.072527 1.100464 6.594341 4.787345 9.992201 9.529276 12.006700 11.782657 12.672377 12.721477 7.491428 11.545697 14.349391 14.237727 14.023883 9.557562 6.109018 7.216596 4.305911 1.813812 0.000000 7.162629 2.130880 5.635142 3.513604 11.683705 6.081771 9.418104 10.854892 8.894366 11.382439 9.936568 7.544481 9.767300 13.117005 7.341778 8.574349 6.035663 4.814137 5.202471 3.660905 2.778946 4.623525 3.437135 1.107249 5.596604 4.849529 9.550335 8.831399 11.383963 10.921675 11.783321 12.042696 6.789040 10.712596 13.736209 13.454419 13.445513 8.690460 5.281371 6.233783 3.790259 1.811512 1.806717 0.000000 5.907448 5.729585 2.130582 3.760028 13.019556 6.738769 11.413495 12.576795 10.277036 12.111794 10.665399 8.987158 9.828776 14.373716 7.993041 8.484753 5.699662 4.630428 3.491363 5.089634 4.627783 2.751006 3.507216 5.779135 1.106296 4.489569 11.874653 11.134002 13.463814 12.383084 12.198051 12.566579 8.881815 10.346040 14.774447 14.488361 15.077798 7.956082 6.740939 3.602154 6.122604 5.285445 6.863426 5.614578 0.000000 6.831653 6.449943 2.065582 3.891584 14.335726 7.941301 12.799504 13.996676 11.605047 13.382205 11.926074 10.303692 10.992569 15.701833 9.221292 9.620176 6.762274 5.630914 4.324518 6.075728 5.423819 3.331898 4.055426 6.526737 1.100426 4.016585 13.180437 12.596396 14.899228 13.875920 13.526065 13.734275 10.235109 11.437052 16.022370 15.875388 16.424377 8.977706 8.001610 4.347185 7.157193 5.817264 7.538729 6.626507 1.806013 0.000000 6.770605 4.960617 2.143404 2.416139 13.816543 7.347435 12.047649 13.336796 10.993665 13.016282 11.519063 9.626283 10.758895 15.228093 8.718664 9.370776 6.365280 5.016944 3.998035 5.061277 4.144329 2.733351 2.840712 4.819655 1.104791 3.027992 12.371470 11.736115 14.157394 13.258287 13.231927 13.460482 9.377279 11.359496 15.635681 15.447140 15.855748 8.906225 7.184686 4.456376 6.069314 4.069291 5.819361 4.913331 1.811607 1.812624 0.000000 6.947885 3.615804 3.786795 2.131871 13.440005 7.194537 11.670513 13.120782 10.707329 12.813333 11.313934 9.346797 10.651972 14.900034 8.548917 9.296123 6.371152 4.992957 4.568958 4.501989 3.412364 3.510594 2.730550 4.128980 4.492284 1.105079 11.630062 11.525675 13.834478 13.383569 13.352681 13.084044 9.024459 11.311279 15.183118 15.400563 15.399933 8.932622 6.946103 5.357328 5.202164 3.572408 4.644519 5.015093 5.377792 4.986630 4.053179 0.000000 8.073636 4.473944 3.901109 2.071245 14.783083 8.383253 12.927979 14.367486 11.979930 14.135734 12.617538 10.585049 11.945646 16.246622 9.789275 10.558542 7.516503 6.050059 5.391094 5.595889 4.322971 4.061080 3.325897 4.408034 4.004705 1.100503 12.974433 12.681157 15.086130 14.532116 14.588894 14.476244 10.214640 12.607888 16.588538 16.672421 16.759573 10.167152 8.090433 6.112018 6.382998 3.481343 4.966616 5.168935 4.969966 4.321234 3.280690 1.808921 0.000000 6.679573 4.623954 2.433390 2.138700 13.849741 7.395066 12.192891 13.564967 11.093493 13.066308 11.562134 9.733718 10.744526 15.288712 8.761446 9.346071 6.334409 4.974630 4.072315 4.916715 3.948963 2.832354 2.705795 5.003733 3.034334 1.104079 12.298571 12.059592 14.371230 13.705789 13.479042 13.332430 9.537221 11.304603 15.556220 15.687674 15.890259 8.823815 7.305715 4.609392 5.858712 4.292693 5.772309 5.631542 4.059415 3.301177 2.811131 1.813196 1.813307 0.000000 0.5531756 0.0632202 0.0580662 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= 288 288 288 288 288 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15288 LenP2D= 46770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.25D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 284 284 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1184.92138363711 -1184.92223575443 -0.000852117321 -1185.17321046106 -0.250974706632 -1185.21868956283 -0.045479101772 -1185.32793947205 -0.109249909212 -1185.33179193655 -0.003852464502 -1185.33278569970 -0.000993763157 -1185.33297471749 -0.000189017782 -1185.33298472536 -0.000010007871 -1185.33304733231 -0.000062606948 -1185.33305627722 -0.000008944914 -1185.33305393602 0.000002341204 -1185.33305677901 -0.000002842993 -1185.33305684143 -0.000000062426 -1185.33305684332 -0.000000001884 -1185.33305684348 -0.000000000165 -1185.33305684353 -0.000000000052 -1185.33305684 17 1.180731438830e+03 -7.174834925734e+03 2.604330348529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02841510e+00 -8.22758291e-01 1.43095721e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 6 6 6 6 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 1 1 -0.009415271 0.055142366 -0.050666264 0.001629212 -0.009280699 -0.004381711 0.008162688 0.007343550 -0.004095392 0.006879140 -0.001942996 0.008423714 -0.003962964 0.014978761 0.011158922 -0.005408068 0.002611331 -0.004637125 -0.005901644 -0.009710762 0.005184765 -0.002121827 -0.010731635 -0.007150751 -0.001657365 -0.002697673 0.004289299 -0.010934307 -0.011497725 -0.006453917 -0.005341026 0.000471951 -0.001577371 0.000967880 0.005482978 -0.005505321 -0.001253263 0.001369703 -0.000622794 0.003763136 -0.016230419 -0.009731282 0.018454599 -0.007378418 0.006200141 0.005315488 0.011481477 -0.012503188 0.007601928 -0.055029445 0.051937297 -0.015885544 0.004288514 -0.002154857 0.003425531 0.002492208 -0.000964346 0.002182425 -0.000302035 0.001202431 -0.018668958 0.006160260 -0.001708211 -0.014887001 0.005724569 -0.007321040 -0.012299802 -0.002744428 0.000801063 -0.003532202 -0.014197864 -0.001323684 0.007026003 0.009078543 0.003182943 0.007272403 -0.003207857 0.007677589 -0.003011661 0.003043932 0.002455536 0.001566279 0.001070983 0.000390121 0.000614301 0.002060639 -0.002731009 0.000453314 0.005357793 0.001020348 -0.002644092 0.002042546 0.002608284 0.001326308 0.003563920 0.004281723 0.003426160 -0.004709391 0.005096968 -0.002186272 0.002653939 -0.002623198 -0.000306256 0.001624013 -0.002225147 0.002107301 0.009180044 0.005578401 -0.000864211 -0.001000761 0.001855913 -0.000987722 -0.002969654 0.003139921 0.002953813 0.002024559 -0.001466368 0.000469954 0.001729658 0.000854592 -0.000284494 -0.002231184 -0.001039596 0.008415206 -0.000980444 -0.002299697 0.007072121 -0.004482275 -0.000385923 0.003703976 -0.002921281 0.001241652 -0.002276854 -0.002248167 0.008338052 0.004298722 -0.000877265 0.008302704 0.002394836 -0.003348740 0.002523512 0.001629686 0.000132025 -0.009027129 0.008653847 0.003342820 -0.003876214 0.002064547 0.006268035 -0.001274358 0.055142366 0.010565227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.35821811102 -1185.35827188799 -0.000053776979 -1185.35827153811 0.000000349880 -1185.35827215441 -0.000000616291 -1185.35827221335 -0.000000058948 -1185.35827222404 -0.000000010686 -1185.35827222448 -0.000000000438 -1185.35827222450 -0.000000000024 -1185.35827222446 0.000000000042 -1185.35827222 9 1.179619072068e+03 -7.126670233201e+03 2.580922787747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794750 -18.787756 -18.786393 -18.733175 -14.041068 -13.987637 -10.005265 -9.974129 -9.971777 -9.969735 -9.948501 -9.948299 -9.944698 -9.941925 -9.928506 -9.920494 -9.919057 -9.918478 -9.910247 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0.160505 0.161928 0.164738 0.165766 0.166919 0.172847 0.173750 0.175247 0.177322 0.179821 0.185033 0.190786 0.197696 0.201060 0.203076 0.212159 0.220935 0.223157 0.224564 0.225897 0.229112 0.235351 0.241729 0.246413 0.250788 0.255101 0.260350 0.263190 0.265634 0.270536 0.275480 0.283258 0.286952 0.292206 0.296497 0.302952 0.303850 0.313320 0.313695 0.315350 0.321550 0.327623 0.330799 0.333855 0.341469 0.344406 0.349675 0.350748 0.358662 0.364726 0.372970 0.377585 0.382087 0.385240 0.389066 0.398499 0.403183 0.410272 0.413057 0.422376 0.423960 0.429524 0.430847 0.435914 0.440131 0.447862 0.450514 0.462468 0.468857 0.472852 0.479307 0.502066 0.505925 0.507543 0.519263 0.528606 0.539038 0.547677 0.553137 0.561495 0.573200 0.583323 0.589015 0.592410 0.610944 0.615233 0.639278 0.640614 0.645406 0.662455 0.691998 0.711543 0.729031 0.738765 0.743455 0.750518 0.767544 0.773758 0.786308 0.806818 0.810038 0.826172 0.837845 0.849224 0.850446 0.854514 0.869232 0.889246 0.894746 0.898342 0.901875 0.928057 0.932483 0.936563 0.949312 0.951978 0.965027 0.969435 0.971506 0.975803 0.995658 1.005687 1.014427 1.021937 1.036685 1.056890 1.067160 1.067507 1.073805 1.083855 1.096537 1.106965 1.113835 1.121028 1.122439 1.133609 1.137957 1.140499 1.145801 1.159232 1.168729 1.170378 1.174177 1.194532 1.201473 1.209484 1.226117 1.243092 1.286440 1.327095 1.341556 1.360304 1.407487 1.432977 1.474747 1.479253 1.568275 1.701557 1.730363 1.742487 1.768484 22.276991 22.341915 22.507141 22.512461 22.523302 22.529352 22.539897 22.568186 22.573598 22.591468 22.603838 22.612415 22.634781 22.664487 22.689654 22.705549 22.710159 22.746755 22.786818 22.809873 31.514710 31.539170 41.533827 41.550535 41.568128 41.571394 29.117544 29.117319 29.117444 29.117326 22.044364 22.049430 15.956756 15.955593 15.955060 15.955252 15.956583 15.958456 15.958536 15.958431 15.953586 15.957141 15.953240 15.958436 15.954473 15.957517 15.952756 15.953959 15.953272 15.954246 15.956163 15.954018 2.409535 2.535757 2.643364 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1.308050 1.591203 1.644759 1.397685 1.815759 1.646946 1.377112 1.435581 1.493429 1.682555 1.530968 1.563897 1.552983 1.512955 1.640329 1.574419 1.978772 1.594190 1.865931 1.466359 2.092558 1.742441 1.609982 1.946545 1.679213 1.521104 1.747128 1.992775 1.784915 1.483910 1.978249 1.928734 1.841650 2.117463 1.778810 1.878227 1.970545 1.993218 2.218470 1.822409 2.259533 2.492412 1.905398 1.884636 1.786726 1.986093 2.114981 2.079018 1.751608 1.860618 1.989872 2.553168 1.911753 1.972058 2.011277 2.081631 1.878741 1.915261 1.720717 1.928677 1.949163 2.482502 2.156914 2.838359 2.400800 2.691326 2.464933 2.593748 2.929034 2.635430 2.275216 2.264609 2.382792 2.430519 2.495945 2.486118 2.421933 2.322427 2.492887 2.318740 2.356207 2.563363 2.702406 2.625663 2.724630 2.971239 2.700112 2.983191 2.721299 2.733834 2.909062 3.013990 2.836048 2.678644 2.974841 2.684752 2.741311 2.917231 2.813205 2.850756 2.921027 2.704062 2.722035 2.938839 2.759457 2.604034 2.720359 2.839620 2.713350 2.658399 2.839352 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1.17434 0.81404 0.74930 0.56947 0.93477 0.91732 0.77674 0.06586 0.15526 0.23136 1.17450 0.81397 0.78622 0.25937 0.89232 0.84948 0.75363 0.11546 0.07249 0.16889 1.17434 0.81387 0.75096 0.47605 0.90069 0.91612 0.79183 -0.08185 -0.33465 0.22786 1.17433 0.81394 0.74716 0.60639 0.89891 0.96312 0.76780 0.15197 0.21374 0.21728 1.17431 0.81396 0.74350 0.59376 0.91096 0.92500 0.79884 0.21399 0.07378 0.25811 1.17443 0.81387 0.76548 0.35521 0.94505 0.77240 0.81968 -0.07438 -0.00680 0.20170 1.17442 0.81386 0.76466 0.35034 0.86066 0.85121 0.82853 -0.08757 -0.06517 0.21779 1.17438 0.81390 0.75963 0.35750 0.77693 0.91774 0.85509 -0.01500 0.08331 0.23025 1.17438 0.81430 0.74826 0.69373 0.89622 0.89598 0.83431 0.16065 0.16716 0.13931 1.17438 0.81431 0.74689 0.69601 0.87846 0.98322 0.76437 0.16635 0.19886 0.10393 1.17438 0.81429 0.74731 0.69961 0.87569 0.96831 0.77880 0.16258 0.19065 0.11306 0.50971 0.25500 0.51234 0.28030 0.51666 0.26757 0.51062 0.29878 0.50712 0.30399 0.51454 0.25064 0.51615 0.26196 0.51626 0.25246 0.51305 0.26262 0.50851 0.30478 0.51357 0.25821 0.50566 0.18367 0.49854 0.18509 0.50451 0.19702 0.51300 0.25532 0.50780 0.22773 0.51394 0.25496 0.51282 0.27355 0.51253 0.26206 0.51381 0.25342 0.50980 0.24093 0.51211 0.25319 0.51408 0.25734 0.50900 0.23079 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 45 46 47 48 49 50 O O O O N N C C C C 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 H H -0.267941 -0.289983 -0.301649 -0.308958 -0.079668 -0.486253 -0.529342 -0.396625 0.334891 -0.484401 0.276579 -0.668236 -0.379386 -0.622970 0.517177 -0.388463 0.113685 0.364769 -0.554637 -0.506219 0.233357 0.291277 0.046270 -0.524308 -0.526790 -0.524687 0.235286 0.207361 0.215775 0.190603 0.188897 0.234817 0.221895 0.231278 0.224331 0.186706 0.228219 0.310670 0.316369 0.298467 0.231688 0.264473 0.231096 0.213634 0.225416 0.232773 0.249272 0.234697 0.228578 0.260210 0.00000 6.03529470e-01 -1.36534183e+00 1.13328516e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5340 -3.4704 2.8805 4.7638 -106.5602 -152.5390 -154.0103 -4.5544 0.5384 -2.2698 31.1430 -14.8358 -16.3071 -4.5544 0.5384 -2.2698 139.5196 -18.9208 -22.2957 7.4104 8.4304 33.9567 52.3406 8.4230 13.2797 25.1209 -17651.0312 -2156.0523 -466.4891 82.3517 -224.4535 56.6039 17.7886 -71.0116 66.7504 -3593.1264 -3475.8520 -444.9534 8.0599 80.0345 67.0459 0 -1185.3582722 6.419E-9 1.833E-5 23.1540375,-11.0300885,-12.123949,-3.386105,0.4002665,-1.687541 C01 [X(C20H24N2O4)] 0.6035295 -1.3653418 1.1332852 @ -0.000018099 0.000038044 -0.000009677 -0.000014280 0.000079976 0.000040718 0.000027664 0.000028569 0.000003354 -0.000004398 -0.000005104 -0.000003624 -0.000017499 -0.000017482 -0.000002824 -0.000011249 -0.000014082 0.000002857 -0.000008539 0.000000874 -0.000000362 0.000008333 -0.000003815 0.000006154 -0.000003140 0.000009304 -0.000005948 0.000014871 0.000023642 0.000008776 -0.000005276 -0.000010561 0.000008029 0.000005949 -0.000005261 -0.000000522 0.000004518 0.000006447 -0.000000962 0.000002552 0.000008154 0.000013909 0.000005348 0.000000536 -0.000006972 -0.000000461 -0.000004013 -0.000001593 0.000027955 -0.000022820 0.000007498 0.000015246 0.000041186 0.000008271 -0.000034992 -0.000003174 -0.000007152 0.000001409 -0.000035672 0.000004516 -0.000015036 -0.000112090 -0.000025275 -0.000010318 -0.000067768 -0.000008826 0.000023362 0.000089033 0.000004356 -0.000003401 0.000006992 0.000002255 -0.000004707 0.000012657 -0.000016392 0.000009789 -0.000009408 0.000018036 0.000006893 -0.000004828 0.000004380 -0.000002693 -0.000001509 0.000005206 -0.000001010 -0.000001635 0.000000696 0.000003079 0.000000474 -0.000000182 -0.000004323 -0.000005777 -0.000005838 0.000000875 -0.000005143 -0.000008348 -0.000001533 0.000001269 0.000001138 0.000000528 -0.000000401 0.000000246 -0.000003509 -0.000005414 -0.000004348 0.000002260 -0.000003302 -0.000001894 -0.000003307 -0.000003655 -0.000002064 -0.000002949 0.000001324 0.000000106 0.000000595 0.000001187 0.000005039 -0.000002061 -0.000001000 -0.000005250 -0.000001641 0.000010897 -0.000006524 -0.000002825 -0.000023227 0.000000676 0.000022772 -0.000001313 -0.000003933 -0.000005480 0.000010628 -0.000007548 0.000002184 -0.000005905 0.000003383 -0.000000890 0.000002228 -0.000001696 -0.000000505 -0.000002225 0.000003864 -0.000001091 0.000001835 -0.000002943 0.000000082 0.000001189 -0.000003879 -0.000001051 0.000000139 -0.000008885 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216593 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-331.inp" -scrdir="/scratch/" chk=000216593-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 000216593 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 16 16 16 16 14 14 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 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 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 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| 0.000111 0.000030 0.079581 0.024478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.607569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.7701482385 308 720 308 95 95 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 50 50 50 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 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078923 0.000000 5.058318 4.957610 0.000000 6.468266 2.894264 2.890959 0.000000 7.839145 10.998951 12.572998 12.967677 0.000000 2.347330 5.156141 6.113079 6.545175 6.525853 0.000000 6.840358 8.891181 11.048937 11.060682 2.466437 4.975703 0.000000 7.857539 10.391776 12.292751 12.479699 1.480510 6.227816 1.539917 0.000000 5.395977 8.214346 9.837176 10.127335 2.864460 3.741513 1.522634 2.532139 0.000000 6.761407 10.629840 11.653580 12.335215 1.478929 5.794161 2.976416 2.447718 2.566563 0.000000 5.354975 9.148746 10.173284 10.812352 2.503678 4.271517 2.550296 2.846963 1.420350 1.523019 0.000000 4.379770 6.836034 8.522248 8.719781 4.272185 2.428059 2.550564 3.832577 1.412216 3.852194 2.443852 0.000000 4.269345 8.861201 9.257125 10.202229 3.805240 3.766062 3.840837 4.249122 2.440740 2.542920 1.415176 2.792473 0.000000 9.156485 12.467931 13.965625 14.428469 1.473087 7.959871 3.793935 2.467759 4.316716 2.443310 3.811077 5.728413 4.979053 0.000000 2.984067 6.467874 7.420712 7.968447 5.156874 1.424606 3.864218 4.979938 2.470368 4.371172 2.848823 1.418414 2.434498 6.572179 0.000000 2.907608 7.619019 7.858948 8.821394 4.968543 2.505408 4.375348 5.150119 2.852803 3.855139 2.472908 2.450062 1.407887 6.254519 1.420881 0.000000 1.271164 4.980457 4.906616 5.767840 7.680156 1.394255 6.315758 7.500700 4.998054 6.790538 5.292690 3.767962 4.480571 9.078360 2.540364 3.078781 0.000000 2.425248 3.710973 3.723104 4.260701 8.974715 2.456377 7.371029 8.666755 6.194455 8.188636 6.672230 4.849966 5.958892 10.404980 3.837905 4.567961 1.509931 0.000000 2.829076 4.234892 2.419109 3.758168 10.158060 3.709981 8.670915 9.903151 7.429894 9.259988 7.769391 6.130444 6.899786 11.556481 5.004426 5.494213 2.491044 1.415644 0.000000 3.711759 2.397634 4.231130 3.742026 9.232790 2.926877 7.360479 8.777685 6.401592 8.651662 7.134095 4.997866 6.661523 10.697384 4.324192 5.348469 2.585245 1.417529 2.444705 0.000000 4.873768 1.405719 3.757180 2.451758 10.596083 4.333316 8.641256 10.084964 7.761416 10.053153 8.538026 6.353613 8.071100 12.063847 5.733639 6.746949 3.871648 2.460962 2.833402 1.412981 0.000000 4.227628 3.767576 1.412970 2.477414 11.405637 4.887939 9.776476 11.072303 8.622870 10.574080 9.068299 7.271792 8.260440 12.825842 6.254608 6.854057 3.798113 2.447246 1.405432 2.818960 2.454942 0.000000 5.089753 2.490272 2.470396 1.412909 11.624920 5.159357 9.786589 11.178689 8.790366 10.952049 9.429147 7.389720 8.795226 13.079529 6.581558 7.411892 4.356447 2.848744 2.460987 2.455867 1.424070 1.426464 0.000000 7.233362 1.480706 5.434162 2.964409 12.022444 6.284221 9.802812 11.284481 9.232534 11.707033 10.240347 7.863491 10.015234 13.476877 7.588569 8.786460 6.134962 4.819987 5.154388 3.591941 2.465043 4.446266 3.088334 0.000000 6.145066 5.460450 1.482060 3.093998 13.458230 7.027557 11.835367 13.061949 10.688061 12.563847 11.089101 9.362101 10.230064 14.842247 8.342640 8.848744 5.924375 4.717335 3.505604 5.071042 4.414820 2.442979 3.097330 5.550362 0.000000 7.002504 3.856394 3.113788 1.487064 13.777137 7.367749 11.985331 13.409554 10.989994 13.098575 11.583438 9.605301 10.882628 15.235872 8.762938 9.495130 6.465473 5.021980 4.373597 4.649854 3.476670 3.103941 2.430765 4.109673 3.555139 0.000000 7.224009 8.873032 11.350985 11.188429 2.767003 5.308327 1.107653 2.159204 2.158409 3.486226 3.125463 2.989854 4.359468 4.029498 4.283919 4.846652 6.647311 7.631217 8.981978 7.498687 8.741439 10.039877 9.952697 9.837032 12.208339 12.040028 0.000000 7.063159 8.527140 10.920797 10.764576 3.426917 5.019182 1.107432 2.183501 2.172451 3.929436 3.390858 2.731794 4.561417 4.630698 4.119850 4.876214 6.395103 7.298393 8.607407 7.159020 8.361351 9.625055 9.541694 9.303204 11.594779 11.788090 1.783840 0.000000 8.865324 10.976804 13.188174 13.206968 2.108405 7.120922 2.180296 1.105526 3.480921 3.389816 3.907892 4.695799 5.320249 2.605483 5.937216 6.200113 8.436487 9.532219 10.810011 9.526222 10.787340 11.931077 11.945066 11.818736 13.938480 14.154762 2.428954 2.566504 0.000000 7.897324 10.626844 12.276003 12.585014 2.163811 6.356662 2.192747 1.121852 2.888524 2.703219 3.093002 4.080411 4.369393 2.860819 5.132415 5.252968 7.583545 8.758109 9.924804 8.946965 10.247283 11.103338 11.276672 11.441511 12.952880 13.583715 3.087788 2.473149 1.794412 0.000000 7.032879 11.170109 11.902352 12.740864 2.155152 6.220798 3.608318 2.848858 3.202320 1.125657 2.159313 4.403255 2.900781 2.674887 4.822857 4.205879 7.147074 8.566264 9.551789 9.122198 10.519679 10.885379 11.347359 12.184369 12.732702 13.556397 4.322986 4.381399 3.780311 2.652512 0.000000 6.969105 11.131107 11.966894 12.757420 2.108591 6.264417 3.871441 3.386974 3.365794 1.107447 2.163438 4.540063 2.749065 2.701581 4.856750 4.118498 7.137253 8.574367 9.593800 9.108480 10.516522 10.933186 11.368412 12.289778 12.963334 13.415807 4.165867 4.898070 4.202517 3.755052 1.787530 0.000000 4.886199 6.208077 8.475764 8.327028 4.897319 2.633153 2.741378 4.196358 2.168589 4.732213 3.435776 1.099656 3.892123 6.341135 2.182036 3.446317 4.024468 4.808839 6.161903 4.654131 5.911220 7.153707 7.070477 7.142521 9.236447 9.290696 3.038331 2.542736 4.881142 4.464809 5.288270 5.478251 0.000000 4.700629 9.759799 9.749132 10.923872 4.158102 4.657744 4.719910 4.865057 3.433824 2.731345 2.172365 3.889924 1.097455 5.092856 3.424445 2.159516 5.160594 6.667757 7.468464 7.499433 8.894678 8.859729 9.514385 10.938890 10.749314 11.529695 5.220037 5.507591 5.921153 4.933488 2.895624 2.590812 4.989576 0.000000 9.329627 12.948341 14.253839 14.831481 2.118237 8.338833 4.565917 3.415373 4.863159 2.672717 4.121205 6.244391 5.093288 1.105266 6.931036 6.434900 9.367257 10.743067 11.852137 11.110951 12.495653 13.153574 13.468059 14.033898 15.203399 15.553359 4.686464 5.507542 3.621164 3.856737 2.967032 2.456606 6.954714 5.011309 0.000000 9.431774 12.936280 14.225774 14.801764 2.176348 8.314434 4.277734 2.818276 4.741658 2.784791 4.173589 6.131097 5.262507 1.120641 6.926662 6.553550 9.401210 10.746860 11.842810 11.105549 12.474392 13.127611 13.441709 13.887531 15.029536 15.665595 4.738977 4.967818 3.003310 2.761678 2.538440 3.171736 6.761701 5.301256 1.798317 0.000000 9.957102 12.832153 14.664167 14.945000 2.118913 8.585677 4.028887 2.705155 4.866759 3.397968 4.618168 6.255305 5.878995 1.104428 7.244495 7.082749 9.776503 11.036714 12.248792 11.207260 12.539441 13.473448 13.628259 13.804390 15.530199 15.771633 4.077972 4.762772 2.369334 3.235247 3.714377 3.678509 6.719761 6.088797 1.787576 1.801332 0.000000 2.195674 7.656145 7.250105 8.515218 5.944198 2.753252 5.465912 6.207582 3.943377 4.729927 3.464778 3.437111 2.187454 7.163725 2.176243 1.090604 2.793358 4.289311 4.983763 5.299399 6.639179 6.379956 7.111504 8.847174 8.289943 9.088766 5.915456 5.945139 7.268317 6.266551 4.988016 4.845565 4.345235 2.505661 7.251416 7.425777 8.040963 0.000000 3.224222 4.472166 6.202697 6.196483 6.793710 1.021775 4.931604 6.304366 3.937888 6.256983 4.756381 2.527214 4.507561 8.251302 2.073128 3.378833 2.063580 2.540205 3.908375 2.497457 3.849065 4.877070 4.876277 5.530323 7.014443 7.131518 5.201430 4.786586 7.095081 6.456393 6.719420 6.823156 2.280595 5.481630 8.724223 8.627684 8.771625 3.754124 0.000000 2.490086 5.327520 2.639651 4.642995 10.194804 4.013781 8.925138 10.047270 7.585004 9.170299 7.732419 6.386333 6.715749 11.540381 5.128137 5.341846 2.663788 2.174211 1.093308 3.435007 3.926678 2.170530 3.451007 6.227936 3.720439 5.111545 9.304765 8.943773 11.014600 10.014429 9.381595 9.440344 6.589510 7.143300 11.775495 11.772663 12.308621 4.655907 4.443022 0.000000 4.111845 2.536699 5.324451 4.582611 8.546931 2.697327 6.562927 8.034006 5.743272 8.109152 6.619986 4.355059 6.340022 10.018948 3.946875 5.139561 2.880132 2.214995 3.459189 1.095679 2.134160 3.912499 3.419998 3.761800 6.138694 5.483358 6.615160 6.335035 8.711248 8.281382 8.656924 8.603238 3.862484 7.265549 10.469181 10.481286 10.451313 5.302577 1.999849 4.371172 0.000000 7.566082 2.138103 4.961919 2.254704 12.910928 6.926018 10.745742 12.215492 10.088632 12.513486 11.022944 8.696506 10.690112 14.371175 8.289727 9.403681 6.575630 5.148254 5.185042 4.096838 2.766382 4.216719 2.852317 1.101872 4.925873 3.359258 10.809768 10.273676 12.793479 12.343243 12.961127 13.064928 8.046715 11.562710 14.899669 14.763118 14.743745 9.351867 6.270796 6.214646 4.500529 0.000000 8.060752 2.059364 6.450757 3.845905 12.332735 6.931086 10.055717 11.558758 9.619132 12.134401 10.704156 8.295989 10.586257 13.776178 8.163079 9.417051 6.919027 5.679354 6.129844 4.354933 3.338639 5.460474 4.072527 1.100464 6.594341 4.787345 9.992201 9.529277 12.006700 11.782657 12.672378 12.721477 7.491429 11.545697 14.349392 14.237727 14.023883 9.557562 6.109018 7.216596 4.305911 1.813812 0.000000 7.162629 2.130879 5.635142 3.513604 11.683705 6.081771 9.418103 10.854892 8.894365 11.382439 9.936569 7.544481 9.767300 13.117005 7.341778 8.574349 6.035663 4.814138 5.202472 3.660906 2.778947 4.623525 3.437135 1.107249 5.596604 4.849529 9.550336 8.831399 11.383963 10.921675 11.783321 12.042697 6.789040 10.712596 13.736209 13.454419 13.445513 8.690461 5.281372 6.233783 3.790259 1.811512 1.806717 0.000000 5.907448 5.729585 2.130582 3.760028 13.019555 6.738769 11.413494 12.576794 10.277035 12.111793 10.665399 8.987157 9.828775 14.373715 7.993040 8.484752 5.699661 4.630428 3.491362 5.089634 4.627782 2.751006 3.507216 5.779135 1.106296 4.489569 11.874653 11.134002 13.463813 12.383083 12.198051 12.566578 8.881814 10.346040 14.774447 14.488361 15.077797 7.956082 6.740939 3.602153 6.122603 5.285445 6.863425 5.614578 0.000000 6.831653 6.449942 2.065582 3.891583 14.335725 7.941302 12.799503 13.996676 11.605047 13.382204 11.926075 10.303692 10.992569 15.701833 9.221291 9.620176 6.762274 5.630914 4.324518 6.075728 5.423818 3.331898 4.055426 6.526737 1.100426 4.016584 13.180437 12.596396 14.899228 13.875920 13.526066 13.734275 10.235109 11.437052 16.022370 15.875388 16.424377 8.977706 8.001610 4.347185 7.157192 5.817264 7.538729 6.626507 1.806013 0.000000 6.770604 4.960616 2.143404 2.416138 13.816543 7.347435 12.047648 13.336796 10.993665 13.016282 11.519063 9.626282 10.758894 15.228093 8.718663 9.370776 6.365279 5.016944 3.998034 5.061277 4.144329 2.733350 2.840712 4.819655 1.104791 3.027992 12.371470 11.736115 14.157393 13.258287 13.231927 13.460482 9.377279 11.359495 15.635681 15.447140 15.855747 8.906225 7.184686 4.456376 6.069313 4.069291 5.819361 4.913331 1.811607 1.812624 0.000000 6.947884 3.615804 3.786794 2.131871 13.440005 7.194537 11.670512 13.120782 10.707329 12.813332 11.313934 9.346796 10.651971 14.900034 8.548916 9.296123 6.371151 4.992957 4.568958 4.501989 3.412364 3.510593 2.730550 4.128980 4.492284 1.105080 11.630062 11.525675 13.834478 13.383569 13.352681 13.084044 9.024459 11.311279 15.183118 15.400563 15.399933 8.932622 6.946104 5.357327 5.202163 3.572408 4.644519 5.015093 5.377791 4.986630 4.053179 0.000000 8.073636 4.473944 3.901109 2.071246 14.783083 8.383253 12.927978 14.367486 11.979930 14.135734 12.617539 10.585050 11.945646 16.246623 9.789275 10.558542 7.516503 6.050060 5.391095 5.595889 4.322971 4.061079 3.325897 4.408034 4.004705 1.100503 12.974434 12.681157 15.086130 14.532116 14.588895 14.476244 10.214640 12.607888 16.588539 16.672422 16.759573 10.167152 8.090434 6.112018 6.382998 3.481343 4.966616 5.168935 4.969966 4.321234 3.280690 1.808921 0.000000 6.679573 4.623955 2.433390 2.138701 13.849741 7.395066 12.192891 13.564968 11.093493 13.066308 11.562134 9.733718 10.744527 15.288713 8.761446 9.346071 6.334409 4.974631 4.072316 4.916716 3.948964 2.832354 2.705796 5.003734 3.034334 1.104080 12.298572 12.059592 14.371230 13.705789 13.479043 13.332431 9.537221 11.304603 15.556220 15.687675 15.890260 8.823816 7.305716 4.609392 5.858712 4.292694 5.772310 5.631543 4.059415 3.301177 2.811131 1.813196 1.813307 0.000000 C20H24N2O4 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 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,10,9,11,18,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9s10;s9;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5531756 0.0632202 0.0580662 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= 20910 NPrTT= 106648 LenC2= 15288 LenP2D= 46770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.25D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1184.95635669047 -1185.07193028070 -0.115573590233 -1185.12896160148 -0.057031320784 -1184.63037007531 0.498591526170 -1185.31922803179 -0.688857956482 -1185.35150100123 -0.032272969434 -1185.35782402059 -0.006323019362 -1185.35801169470 -0.000187674112 -1185.35804975871 -0.000038064005 -1185.35824797973 -0.000198221024 -1185.35826198687 -0.000014007141 -1185.35825562814 0.000006358733 -1185.35826273264 -0.000007104507 -1185.35826303121 -0.000000298569 -1185.35826303431 -0.000000003097 -1185.35826303441 -0.000000000096 -1185.35826303438 0.000000000027 -1185.35826303 17 1.179619180160e+03 -7.126670547129e+03 2.580922955697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 8.03D+02 1.59D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.24D+02 2.36D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.76D-01 6.21D-02. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.88D-04 1.16D-03. 96 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.38D-08 1.84D-05. 9 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 6.14D-12 3.70D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.54D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.955 1.999 250.916 -1.886 4.209 140.190 634.741 6.276 526.484 -8.988 14.755 230.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6517.100S 2017-11-22T08:05:39.000+01:00 -18.79475 -18.78776 -18.78639 -18.73317 -14.04106 -13.98763 -10.00526 -9.97412 -9.97177 -9.96973 -9.94850 -9.94830 -9.94469 -9.94193 -9.92850 -9.92050 -9.91905 -9.91848 -9.91024 -9.90972 -9.90827 -9.90458 -9.90199 -9.89721 -9.89664 -9.89154 -0.97768 -0.96003 -0.94928 -0.94706 -0.86091 -0.84279 -0.78723 -0.77073 -0.71057 -0.70311 -0.69535 -0.68643 -0.65835 -0.65154 -0.63343 -0.62341 -0.62040 -0.58522 -0.57949 -0.55507 -0.55073 -0.54264 -0.52387 -0.49562 -0.48600 -0.46986 -0.46580 -0.45703 -0.43888 -0.43474 -0.42909 -0.42392 -0.42230 -0.40880 -0.40772 -0.40294 -0.39749 -0.39261 -0.38839 -0.38344 -0.38168 -0.37956 -0.37673 -0.37107 -0.36421 -0.35535 -0.35439 -0.35252 -0.34046 -0.33572 -0.33204 -0.32441 -0.31297 -0.31105 -0.30942 -0.30569 -0.28972 -0.28571 -0.28236 -0.26224 -0.25712 -0.24640 -0.22857 -0.21430 -0.21336 -0.20628 -0.19770 -0.18651 -0.16007 -0.07739 -0.04203 -0.03270 -0.02205 0.00812 0.02431 0.04565 0.05065 0.05338 0.07694 0.08723 0.09246 0.09995 0.10194 0.10883 0.11000 0.11243 0.11717 0.11931 0.12833 0.12954 0.14131 0.14807 0.15042 0.15165 0.15314 0.16050 0.16193 0.16474 0.16577 0.16692 0.17285 0.17375 0.17524 0.17732 0.17982 0.18503 0.19078 0.19769 0.20106 0.20307 0.21216 0.22094 0.22317 0.22457 0.22590 0.22911 0.23535 0.24171 0.24641 0.25078 0.25509 0.26035 0.26319 0.26563 0.27053 0.27547 0.28325 0.28697 0.29220 0.29650 0.30296 0.30385 0.31331 0.31370 0.31535 0.32155 0.32763 0.33080 0.33387 0.34148 0.34441 0.34968 0.35074 0.35868 0.36473 0.37296 0.37758 0.38208 0.38525 0.38907 0.39852 0.40320 0.41029 0.41306 0.42237 0.42397 0.42951 0.43087 0.43593 0.44014 0.44787 0.45053 0.46248 0.46887 0.47288 0.47932 0.50206 0.50592 0.50754 0.51927 0.52861 0.53904 0.54770 0.55314 0.56151 0.57320 0.58330 0.58902 0.59243 0.61095 0.61522 0.63928 0.64062 0.64540 0.66246 0.69201 0.71155 0.72903 0.73877 0.74345 0.75052 0.76756 0.77375 0.78630 0.80683 0.81004 0.82618 0.83784 0.84923 0.85045 0.85451 0.86923 0.88925 0.89476 0.89835 0.90188 0.92806 0.93248 0.93657 0.94932 0.95198 0.96503 0.96944 0.97150 0.97580 0.99566 1.00569 1.01443 1.02194 1.03668 1.05689 1.06716 1.06751 1.07380 1.08385 1.09654 1.10695 1.11384 1.12101 1.12244 1.13361 1.13796 1.14049 1.14580 1.15924 1.16872 1.17039 1.17418 1.19454 1.20147 1.20949 1.22609 1.24309 1.28645 1.32710 1.34156 1.36030 1.40750 1.43298 1.47475 1.47926 1.56828 1.70156 1.73037 1.74249 1.76847 22.27700 22.34192 22.50714 22.51246 22.52330 22.52936 22.53990 22.56819 22.57360 22.59147 22.60384 22.61242 22.63478 22.66449 22.68965 22.70555 22.71016 22.74675 22.78682 22.80987 31.51471 31.53917 41.53383 41.55053 41.56813 41.57140 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 45 46 47 48 49 50 O O O O N N C C C C 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 H H -0.267941 -0.289962 -0.301625 -0.308990 -0.079623 -0.486188 -0.529366 -0.396591 0.335033 -0.484468 0.276448 -0.668188 -0.379356 -0.622926 0.517060 -0.388433 0.113658 0.364739 -0.554603 -0.506182 0.233252 0.291227 0.046384 -0.524322 -0.526820 -0.524694 0.235269 0.207349 0.215759 0.190590 0.188907 0.234838 0.221889 0.231270 0.224327 0.186699 0.228203 0.310686 0.316356 0.298473 0.231673 0.264476 0.231105 0.213634 0.225424 0.232784 0.249276 0.234705 0.228572 0.260214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.267941 -0.289962 -0.301625 -0.308990 -0.079623 -0.169832 -0.086748 0.009759 0.335033 -0.060723 0.276448 -0.446300 -0.148086 0.016304 0.517060 -0.077748 0.113658 0.364739 -0.256130 -0.274509 0.233252 0.291227 0.046384 0.184894 0.180663 0.198797 0.00000 -6.40568247e-01 1.41502418e+00 1.04921943e+00 4.33955495e+02 1.99913020e+00 2.50915846e+02 -1.88613384e+00 4.20892714e+00 1.40190303e+02 -7.8743 -1.5589 -0.0008 -0.0004 0.0009 2.4150 12.8817 23.0559 37.9111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2676 22.8968 37.8990 51.0520 63.0193 68.8643 80.1659 86.3493 96.7100 116.1958 124.6097 140.2787 149.7381 152.2787 156.6400 168.5135 184.2305 206.0263 211.1324 228.8448 236.5045 250.1645 265.5480 286.1147 313.2851 319.7512 325.7239 343.2050 365.9611 371.7857 413.9922 417.8099 429.7027 436.0212 481.5091 504.3065 521.2013 550.1981 572.1969 579.9609 609.0378 611.0156 644.3906 652.0943 675.9359 712.8129 731.0121 738.9447 761.7263 772.9040 797.5398 813.8108 847.7279 860.7790 871.2517 875.7630 892.1866 917.6006 926.9634 936.7205 939.1353 976.6107 987.4705 996.3438 997.9526 1036.5232 1046.9767 1067.7910 1077.7553 1107.8903 1111.2423 1112.7143 1113.2515 1116.5970 1144.8918 1151.0335 1151.8009 1158.3275 1162.4974 1178.4428 1183.6028 1194.9437 1201.1800 1223.7814 1232.9764 1247.2343 1267.2096 1286.7365 1296.9150 1299.2818 1334.6935 1340.2931 1359.1631 1369.1245 1381.6657 1391.4272 1410.7000 1418.4346 1431.5773 1434.2749 1435.9595 1442.6653 1453.5873 1457.7132 1459.3365 1459.4016 1463.4917 1465.2084 1476.5212 1479.9798 1482.4405 1484.0403 1486.3957 1506.0633 1518.8710 1558.7517 1594.2443 1602.2555 1605.2067 1627.2286 2790.3118 2836.6577 2855.4663 2973.7424 2975.9144 2978.3484 2982.3595 2998.8520 3017.4577 3031.7459 3036.7716 3071.0359 3076.9459 3084.1890 3084.9532 3091.2357 3118.6456 3123.3968 3125.8470 3129.9162 3141.6178 3176.9931 3199.3763 3536.4220 4.4715 3.9074 4.7306 4.2697 3.7668 2.4099 3.3619 3.6165 2.7410 2.0435 2.4791 2.8192 1.8210 1.4273 1.4885 2.4156 3.3707 3.0367 2.9813 1.6691 2.4244 4.4239 2.9800 4.9326 3.8790 4.2573 2.1712 3.9335 4.4384 6.3851 5.3073 4.2276 3.8599 3.4755 3.6372 5.7301 6.2908 3.5851 4.1121 4.8152 4.8740 3.0692 1.8687 2.8484 5.4884 2.8745 5.2578 4.3889 2.7629 4.5302 3.6752 5.6793 1.3181 2.4073 2.6770 1.9776 4.3473 2.9720 1.8495 2.6882 7.6512 1.4652 2.8216 1.7218 3.0863 6.4046 1.8440 1.9204 2.1200 2.4141 1.2413 1.2381 1.2434 1.4192 1.7104 1.5580 1.4174 1.4804 2.2812 1.6490 1.4662 1.4192 1.6355 1.8447 1.7428 1.6103 1.8894 1.9049 2.0583 3.4225 1.7083 1.7083 6.6867 1.9494 2.2034 3.0749 2.9494 1.4298 1.1813 1.2601 1.4119 1.1078 1.3192 1.0612 1.0799 1.1596 1.5497 1.0652 1.0586 1.1119 1.0624 1.0542 1.0555 2.9414 2.3434 7.2705 8.8836 6.7363 4.1211 6.6686 1.0712 1.0685 1.0594 1.0309 1.0344 1.0598 1.0295 1.0848 1.0721 1.0955 1.0938 1.1042 1.1008 1.1026 1.1003 1.0908 1.0907 1.1026 1.1037 1.1046 1.0907 1.0920 1.0943 1.0756 0.0004 0.0012 0.0040 0.0066 0.0088 0.0067 0.0127 0.0159 0.0151 0.0163 0.0227 0.0327 0.0241 0.0195 0.0215 0.0404 0.0674 0.0759 0.0783 0.0515 0.0799 0.1631 0.1238 0.2379 0.2243 0.2565 0.1357 0.2730 0.3502 0.5200 0.5359 0.4348 0.4199 0.3893 0.4969 0.8586 1.0069 0.6394 0.7932 0.9542 1.0652 0.6751 0.4572 0.7136 1.4774 0.8605 1.6554 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