Gaussian 09 GINC-KIMIK2028 CBGUSER 000292727 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8460.inp" -scrdir="/scratch/" chk=000292727.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 000292727 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 17 18 4 19 20 5 21 22 6 23 24 10 25 26 12 27 28 8 9 29 30 11 31 32 10 14 33 13 34 35 15 36 37 16 38 39 40 41 42 43 44 45 46 47 48 1.5334 1.5345 1.1059 1.1183 1.5339 1.1072 1.1069 1.5388 1.1064 1.1071 1.5335 1.1171 1.1063 1.4984 1.1107 1.109 1.5353 1.1069 1.1069 1.5386 1.51 1.1081 1.1083 1.5341 1.1074 1.1072 1.3415 1.4965 1.0905 1.5343 1.1181 1.1059 1.5272 1.1076 1.1076 1.5264 1.1076 1.1076 1.098 1.1003 1.0979 1.0959 1.0959 1.0956 1.1064 1.0948 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 10 10 25 4 4 4 12 12 27 8 8 8 9 9 29 7 7 7 11 11 31 7 7 10 5 5 9 8 8 8 13 13 34 6 6 6 15 15 36 11 11 11 16 16 38 9 9 9 40 40 41 12 12 12 43 43 44 13 13 13 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 11 31 32 31 32 32 10 14 14 9 33 33 13 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.6572 110.2105 110.0259 109.9402 109.5247 105.2877 111.363 109.9321 109.9041 109.7661 109.9707 105.753 111.9832 109.9955 109.7824 109.3219 109.644 105.9319 111.6511 109.5271 110.0031 109.759 110.0391 105.6873 111.0599 109.6614 109.6301 111.1594 109.5474 105.635 111.4887 109.9455 109.9909 109.7961 109.7877 105.6684 111.5331 109.3645 109.6335 110.1149 110.7194 105.2823 112.5984 109.5735 108.9671 109.7235 109.828 105.9289 120.5291 115.2881 124.1763 125.4615 113.8657 120.6196 111.5281 109.8652 110.0735 109.8436 110.0708 105.2746 111.7351 109.8368 109.8538 109.7117 109.7141 105.8178 111.7464 109.9086 109.852 109.6317 109.7114 105.8183 111.3745 112.1826 110.9455 107.224 107.5461 107.3321 111.592 111.6032 111.1956 107.3575 107.4274 107.4374 111.4066 111.3724 111.7407 107.3712 107.1495 107.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 29 29 30 30 7 7 7 31 31 31 32 32 32 7 7 14 14 7 7 7 10 10 10 8 8 8 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 12 27 28 12 27 28 12 27 28 9 33 9 33 9 33 15 36 37 15 36 37 15 36 37 11 31 32 11 31 32 11 31 32 10 14 10 14 10 14 13 34 35 13 34 35 13 34 35 5 33 5 33 40 41 42 40 41 42 16 38 39 16 38 39 16 38 39 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 175.9091 54.0311 -61.973 -61.5978 176.5242 60.52 54.0746 -67.8034 176.1924 -178.7162 59.5078 -56.6792 58.6361 -63.14 -179.3269 -56.593 -178.3691 65.444 179.4337 -58.7832 56.9645 -58.5921 63.191 178.9387 57.3544 179.1375 -65.1148 59.9462 -63.3061 -178.8556 -177.8922 58.8555 -56.694 -62.1698 174.5779 59.0283 179.0081 -58.9821 56.9776 57.3589 179.3687 -64.6716 -58.5434 63.4664 179.4261 -119.411 57.9354 2.977 -179.6766 119.3423 -63.3113 -179.9072 58.0994 -57.899 57.9968 -63.9966 -179.9949 -57.7595 -179.7529 64.2487 62.8808 -59.5284 -175.0088 -175.0763 62.5145 -52.9659 -60.115 177.4758 61.9954 -98.632 80.4759 139.759 -41.1332 23.7419 -157.1503 179.0335 -58.9255 56.5587 -58.6418 63.3992 178.8834 57.4107 179.4518 -65.0641 174.8323 -2.3477 -4.1927 178.6274 -50.2184 -170.4156 69.5475 128.8527 8.6555 -111.3814 177.3369 55.3876 -60.6519 55.2834 -66.6659 177.2946 -60.1867 177.864 61.8245 -60.0498 60.0698 -179.9799 62.0154 -177.8649 -57.9146 177.8616 -62.0187 57.9316 -61.8249 178.3216 57.9964 60.2835 -59.57 -179.8952 176.083 56.2296 -64.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 11623 LenP2D= 36304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.53D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00170 0.00295 0.00300 0.00308 0.00319 0.00323 0.00335 0.00372 0.00389 0.00407 0.00460 0.00677 0.00812 0.01447 0.02019 0.03148 0.03390 0.03393 0.03410 0.03424 0.03442 0.03464 0.03482 0.03515 0.04220 0.04388 0.04720 0.04751 0.04755 0.04766 0.04774 0.04779 0.04786 0.04808 0.04831 0.04891 0.05426 0.05481 0.05482 0.05513 0.05559 0.05581 0.07019 0.07364 0.08381 0.08388 0.08421 0.08427 0.08432 0.08464 0.08487 0.08487 0.08564 0.09406 0.09626 0.12198 0.12253 0.12262 0.12281 0.12293 0.12322 0.12325 0.12371 0.12521 0.12909 0.13145 0.15498 0.15943 0.15991 0.16001 0.16003 0.16008 0.16045 0.16047 0.16108 0.16231 0.19345 0.21374 0.21752 0.21905 0.21907 0.21920 0.21927 0.22063 0.22184 0.22615 0.23279 0.25081 0.26263 0.27468 0.28642 0.28952 0.29022 0.29043 0.29083 0.29112 0.29266 0.29464 0.29726 0.30465 0.30760 0.31689 0.31836 0.31881 0.32074 0.32564 0.32693 0.32735 0.32822 0.32852 0.32854 0.32860 0.32874 0.32881 0.32899 0.32915 0.32926 0.32929 0.32943 0.32980 0.33003 0.33007 0.33032 0.33147 0.33204 0.33653 0.33904 0.33972 0.34139 0.34148 0.34196 0.34240 0.34316 0.34714 0.35461 0.37147 0.60045 RFO step: Lambda=-1.00721868D-08. 1 2 0.00094065 0.00000035 0.00000021 0.00000001 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 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 D115 D116 D117 D118 D119 D120 D121 2.91907 2.91873 2.09908 2.09531 2.92144 2.09837 2.09852 2.94321 2.09669 2.09794 2.91965 2.09988 2.09840 2.86590 2.09085 2.09815 2.92160 2.09835 2.09824 2.94304 2.88796 2.09969 2.09377 2.91782 2.09614 2.09646 2.58067 2.87130 2.08451 2.92094 2.09563 2.09858 2.91774 2.09642 2.09664 2.91849 2.09680 2.09668 2.09390 2.08210 2.09393 2.09109 2.09108 2.08955 2.09230 2.08942 2.09099 1.98347 1.90896 1.90702 1.90591 1.89968 1.85438 1.97286 1.90664 1.91269 1.90539 1.90867 1.85377 1.97773 1.91189 1.90613 1.90282 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0.00018 0.00020 0.00015 0.00013 0.00014 0.00014 0.00012 0.00014 0.00012 0.00010 0.00011 -0.00011 -0.00015 -0.00013 -0.00008 -0.00012 -0.00010 -0.00010 -0.00013 -0.00012 -0.00012 -0.00010 -0.00012 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00069 -0.00063 -0.00063 -0.00058 -0.00065 -0.00059 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00006 0.00007 0.00010 0.00013 0.00014 0.00004 0.00007 0.00008 0.00039 0.00043 0.00033 0.00037 0.00037 0.00041 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00008 -0.00006 0.00000 -0.00006 -0.00004 -0.00010 0.00095 0.00093 0.00091 0.00099 0.00097 0.00095 0.00002 0.00001 0.00004 0.00003 0.00002 0.00004 0.00005 0.00004 0.00007 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00026 0.00027 0.00028 0.00024 0.00026 0.00027 0.00023 0.00025 0.00026 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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0.00000 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00019 -0.00019 -0.00016 -0.00017 -0.00017 -0.00015 -0.00019 -0.00020 -0.00017 -0.00015 -0.00014 -0.00012 -0.00014 -0.00012 -0.00011 -0.00014 -0.00012 -0.00011 0.00018 0.00014 0.00014 0.00016 0.00012 0.00012 0.00017 0.00013 0.00013 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00014 -0.00012 -0.00009 -0.00007 -0.00011 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00006 0.00020 0.00024 0.00021 0.00011 0.00014 0.00011 0.00018 0.00021 0.00019 0.00014 -0.00002 0.00022 0.00006 0.00021 0.00005 0.00016 0.00010 0.00010 0.00016 0.00011 0.00011 0.00011 0.00005 0.00006 -0.00010 -0.00012 0.00007 0.00005 -0.00016 -0.00016 -0.00015 -0.00032 -0.00032 -0.00032 -0.00015 -0.00014 -0.00012 -0.00008 -0.00007 -0.00005 -0.00011 -0.00011 -0.00008 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00042 0.00044 0.00044 0.00043 0.00044 0.00045 0.00040 0.00041 0.00041 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00010 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00010 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00008 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00007 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00009 -0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00007 0.00000 0.00001 -0.00003 0.00009 0.00001 0.00004 -0.00010 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00008 0.00000 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 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-0.00014 -0.00008 -0.00005 -0.00005 0.00000 -0.00006 -0.00007 -0.00002 0.00005 0.00007 0.00007 0.00006 0.00007 0.00007 0.00005 0.00007 0.00007 0.00068 0.00071 0.00072 0.00067 0.00070 0.00071 0.00063 0.00066 0.00067 2.91906 2.91874 2.09908 2.09530 2.92141 2.09839 2.09853 2.94318 2.09670 2.09795 2.91964 2.09988 2.09840 2.86591 2.09085 2.09816 2.92158 2.09836 2.09825 2.94300 2.88797 2.09969 2.09379 2.91782 2.09615 2.09647 2.58064 2.87130 2.08452 2.92094 2.09564 2.09859 2.91772 2.09642 2.09664 2.91846 2.09682 2.09669 2.09392 2.08212 2.09392 2.09110 2.09109 2.08956 2.09231 2.08943 2.09099 1.98336 1.90899 1.90703 1.90594 1.89971 1.85437 1.97296 1.90661 1.91265 1.90537 1.90866 1.85376 1.97780 1.91186 1.90609 1.90282 1.90398 1.85742 1.98288 1.90312 1.90695 1.90574 1.90773 1.85293 1.96575 1.90112 1.88933 1.94299 1.90194 1.85891 1.97732 1.90888 1.90853 1.90603 1.90543 1.85356 1.99604 1.88654 1.89659 1.90672 1.90933 1.86403 1.98041 1.91707 1.89274 1.90953 1.90838 1.85117 2.10172 2.01198 2.16949 2.24963 1.99075 2.04257 1.98113 1.90756 1.90650 1.90633 1.90870 1.84897 1.97337 1.90446 1.90403 1.91246 1.91181 1.85385 1.96828 1.90479 1.90935 1.91135 1.91278 1.85377 1.93946 1.96922 1.92906 1.87670 1.86012 1.88480 1.93727 1.93661 1.94721 1.87746 1.88133 1.88113 1.93498 1.94817 1.93661 1.88194 1.87699 1.88238 3.10499 0.97982 -1.04444 -1.04345 3.11457 1.09030 0.97972 -1.14545 3.11348 -3.09519 1.05901 -0.96890 1.05157 -1.07742 -3.10532 -0.96586 -3.09484 1.16043 -3.13775 -1.00793 1.01021 -1.01189 1.11794 3.13608 1.00945 3.13928 -1.12577 1.15803 -1.00649 -3.02108 -2.99113 1.12754 -0.88706 -0.96944 -3.13396 1.13464 3.13106 -1.02151 1.00147 1.00269 3.13330 -1.12690 -1.01734 1.11328 3.13626 -2.04783 1.06956 0.09337 -3.07243 2.13853 -1.02727 3.14150 1.00852 -1.00985 1.00929 -1.12368 3.14113 -1.01038 3.13984 1.12146 1.05725 -1.08609 -3.10189 -3.09815 1.04169 -0.97411 -1.08140 3.05845 1.04265 -2.03622 1.10480 2.13027 -1.01190 0.09548 -3.04668 3.13013 -1.02041 0.99520 -1.00556 1.12709 -3.14048 1.01484 -3.13570 -1.12009 3.11987 0.00309 -0.02110 -3.13787 -1.13335 3.04048 0.92815 2.00765 -0.10171 -2.21404 3.12355 0.99520 -1.02620 0.99023 -1.13813 3.12366 -1.02592 3.12891 1.10751 -1.04355 1.04311 3.14102 1.08494 -3.11158 -1.01367 3.11216 -1.08436 1.01355 -1.03547 -3.13395 1.04910 1.08918 -1.00929 -3.10943 3.11621 1.01774 -1.08240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.005611 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462292e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 17 18 4 19 20 5 21 22 6 23 24 10 25 26 12 27 28 8 9 29 30 11 31 32 10 14 33 13 34 35 15 36 37 16 38 39 40 41 42 43 44 45 46 47 48 1.5447 1.5445 1.1108 1.1088 1.546 1.1104 1.1105 1.5575 1.1095 1.1102 1.545 1.1112 1.1104 1.5166 1.1064 1.1103 1.546 1.1104 1.1103 1.5574 1.5282 1.1111 1.108 1.544 1.1092 1.1094 1.3656 1.5194 1.1031 1.5457 1.109 1.1105 1.544 1.1094 1.1095 1.5444 1.1096 1.1095 1.108 1.1018 1.1081 1.1066 1.1066 1.1057 1.1072 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 10 10 25 4 4 4 12 12 27 8 8 8 9 9 29 7 7 7 11 11 31 7 7 10 5 5 9 8 8 8 13 13 34 6 6 6 15 15 36 11 11 11 16 16 38 9 9 9 40 40 41 12 12 12 43 43 44 13 13 13 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 11 31 32 31 32 32 10 14 14 9 33 33 13 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 113.6442 109.3751 109.264 109.2005 108.8434 106.2482 113.0368 109.2426 109.5888 109.1709 109.359 106.2132 113.3153 109.5433 109.2135 109.0235 109.0904 106.4223 113.615 109.0389 109.2588 109.1895 109.3049 106.165 112.631 108.9214 108.2526 111.3238 108.9735 106.5099 113.2899 109.371 109.352 109.2081 109.173 106.2015 114.3689 108.0897 108.6629 109.2469 109.396 106.8025 113.4639 109.8395 108.4437 109.4137 109.3443 106.065 120.4212 115.2795 124.2993 128.8932 114.0638 117.0295 113.5151 109.2952 109.2312 109.2262 109.3566 105.9383 113.0657 109.1169 109.0937 109.5767 109.5376 106.2185 112.7708 109.1383 109.3969 109.5126 109.594 106.2149 111.1243 112.8256 110.5241 107.5267 106.5792 107.9938 110.9969 110.9585 111.5674 107.571 107.7929 107.7814 110.866 111.6221 110.9579 107.8285 107.5432 107.8538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 29 29 30 30 7 7 7 31 31 31 32 32 32 7 7 14 14 7 7 7 10 10 10 8 8 8 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 11 11 11 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 12 27 28 12 27 28 12 27 28 9 33 9 33 9 33 15 36 37 15 36 37 15 36 37 11 31 32 11 31 32 11 31 32 10 14 10 14 10 14 13 34 35 13 34 35 13 34 35 5 33 5 33 40 41 42 40 41 42 16 38 39 16 38 39 16 38 39 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 177.9047 56.1423 -59.8419 -59.7834 178.4543 62.4701 56.1352 -65.6272 178.3886 -177.3435 60.6763 -55.5171 60.2481 -61.7321 -177.9255 -55.3405 -177.3207 66.4859 -179.7797 -57.7494 57.8797 -57.977 64.0533 179.6824 57.8384 179.8687 -64.5022 66.3465 -57.667 -173.0955 -171.3837 64.6029 -50.8257 -55.5487 -179.5622 65.0093 179.4072 -58.5181 57.3915 57.4605 179.5352 -64.5553 -58.2777 63.797 179.7066 -117.2845 61.324 5.3911 -176.0004 122.5722 -58.8193 179.9965 57.7857 -57.8594 57.831 -64.3798 179.9751 -57.8879 179.9013 64.2562 60.5622 -62.2456 -177.7414 -177.5229 59.6693 -55.8265 -61.972 175.2202 59.7244 -116.697 63.277 122.0237 -58.0023 5.4378 -174.5882 179.3341 -58.4688 57.016 -57.6236 64.5735 -179.9417 58.1419 -179.6611 -64.1763 178.761 0.1874 -1.2106 -179.7841 -64.9812 174.1625 53.1355 114.9917 -5.8647 -126.8917 178.9738 57.0284 -58.792 56.7385 -65.2069 178.9727 -58.7775 179.2771 63.4567 -59.7941 59.7621 179.9637 62.1592 -178.2846 -58.0831 178.3106 -62.1332 58.0684 -59.3672 -179.6023 60.0677 62.3667 -57.8684 -178.1984 178.5094 58.2743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533387 0.000000 1.534517 2.538264 0.000000 2.533354 1.533939 3.899571 0.000000 2.547682 3.911128 1.538846 5.079266 0.000000 3.899688 2.537747 5.075231 1.533452 6.408542 0.000000 4.675319 5.981220 4.777521 6.375869 3.900071 7.813972 0.000000 4.623377 5.706136 5.181184 5.735429 4.687865 7.110244 1.538615 0.000000 3.652947 5.113546 3.578296 5.727149 2.525304 7.216038 1.509977 2.520482 0.000000 3.003101 4.405731 2.504065 5.318082 1.498386 6.720059 2.477428 3.387708 1.341512 0.000000 3.800362 4.592159 4.531032 4.560023 4.494360 5.824588 2.556295 1.534052 3.059404 3.369306 0.000000 5.069766 3.902780 6.399113 2.536434 7.614881 1.535307 8.497559 7.560088 8.066290 7.770464 6.316522 0.000000 4.554667 4.974649 5.597484 4.462090 5.801373 5.512315 3.916099 2.536657 4.467444 4.825436 1.534259 5.639569 0.000000 4.087731 5.588195 4.168526 6.075912 3.052848 7.606397 2.539727 3.256404 1.496532 2.508940 4.016570 8.363281 5.178791 0.000000 6.394148 5.072593 7.609446 3.896898 8.924184 2.534935 9.946473 9.007050 9.522294 9.144346 7.704838 1.527155 6.971928 9.859775 0.000000 4.461255 4.400032 5.582052 3.722379 6.166921 4.449222 5.089616 3.895959 5.405558 5.426668 2.533597 4.533560 1.526383 6.198752 5.730877 0.000000 1.105925 2.178543 2.176083 2.798074 2.785958 4.213934 4.855552 4.783540 3.715837 3.358049 4.215524 5.225795 4.885305 3.724847 6.604785 4.971361 0.000000 1.118293 2.185471 2.179992 2.740358 2.768166 4.181877 3.809031 3.587059 3.056519 2.615804 2.682681 5.157701 3.502555 3.709364 6.554102 3.575716 1.768000 0.000000 2.175930 1.107183 2.740420 2.174287 4.178600 2.773193 6.156882 5.921254 5.420337 4.553825 4.663915 4.194325 5.077224 6.143399 5.193770 4.322351 3.094247 2.573416 0.000000 2.175322 1.106851 2.802757 2.176659 4.233098 2.766432 6.834637 6.672432 5.810474 5.034772 5.644588 4.201599 6.051158 6.134709 5.195901 5.471631 2.520250 3.102865 1.765330 0.000000 2.177180 2.784346 1.106445 4.226594 2.172325 5.227350 5.793843 6.227945 4.497246 3.454498 5.595760 6.626560 6.586603 4.867418 7.732574 6.477073 2.535613 3.100229 3.065361 2.592372 0.000000 2.174964 2.758882 1.107130 4.165616 2.176986 5.170093 4.982119 5.388824 4.003973 2.771466 4.568338 6.546583 5.644971 4.889395 7.658058 5.474314 3.091878 2.548633 2.496136 3.127261 1.767048 0.000000 2.769461 2.178598 4.172387 1.117064 5.177320 2.181167 5.770994 4.952314 5.367540 5.093361 3.685957 2.764806 3.407069 5.847601 4.187884 2.611862 3.146626 2.504127 2.531983 3.098982 4.746774 4.330591 0.000000 2.758083 2.176693 4.209703 1.106343 5.213260 2.176725 6.474123 5.812363 5.746069 5.517417 4.853698 2.774321 4.722436 5.818870 4.195712 4.242216 2.564631 3.032160 3.092250 2.549277 4.454590 4.723527 1.772045 0.000000 2.822539 4.241056 2.179900 5.269154 1.110734 6.649423 4.181743 4.928730 2.678780 2.163423 4.932673 7.774947 6.151032 2.606670 9.125748 6.625091 2.605754 3.155272 4.752334 4.435866 2.499371 3.094007 5.454073 5.168646 0.000000 3.502501 4.711633 2.178228 6.008155 1.109034 7.246500 4.521744 5.517320 3.227367 2.141757 5.383435 8.533784 6.757829 3.774167 9.779169 7.098957 3.792923 3.789089 4.837139 4.902529 2.484075 2.504441 6.154484 6.200900 1.768522 0.000000 4.198867 2.778857 5.222441 2.175977 6.616761 1.106942 8.486866 7.906162 7.727489 7.154378 6.687716 2.175693 6.499240 8.013968 2.767735 5.512928 4.398953 4.730471 3.113466 2.546636 5.138082 5.390338 3.100612 2.538025 6.778145 7.381170 0.000000 4.195127 2.763674 5.176653 2.176534 6.575948 1.106910 7.963525 7.301723 7.446498 6.824753 5.899702 2.175562 5.627251 8.031677 2.765718 4.395861 4.752825 4.404949 2.537322 3.075149 5.374146 5.032455 2.548226 3.094042 6.986722 7.327492 1.764197 0.000000 5.625918 6.987510 5.684317 7.348177 4.629811 8.812159 1.108090 2.173896 2.158409 3.297165 3.503788 9.438827 4.705417 2.682404 10.911001 6.006955 5.672521 4.813288 7.222999 7.800064 6.641924 5.960291 6.751712 7.349332 4.747784 5.152542 9.469745 9.014612 0.000000 5.038250 6.249275 4.940392 6.760174 4.119995 8.117559 1.108316 2.177533 2.166232 2.625187 2.806195 8.875500 4.219530 3.456779 10.261173 5.241362 5.425599 4.168699 6.231367 7.126337 5.985767 4.906368 6.124966 7.022121 4.642307 4.562237 8.815622 8.118104 1.761712 0.000000 4.676178 5.779865 5.412283 5.652672 4.912518 7.066396 2.176067 1.107385 2.765068 3.811292 2.173990 7.401557 2.771270 2.966503 8.892135 4.176053 4.585629 3.731783 6.186835 6.682837 6.375172 5.816392 4.932966 5.520740 4.913579 5.831689 7.817898 7.420220 2.521813 3.092270 0.000000 5.670289 6.666112 6.218689 6.597793 5.714014 7.893514 2.168111 1.107225 3.466332 4.339720 2.175212 8.222948 2.763039 4.177882 9.627502 4.199066 5.866500 4.601083 6.803916 7.671288 7.284451 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5.264360 4.909841 6.489465 2.593162 1.544044 3.140276 3.742264 0.000000 5.159621 3.968592 6.513203 2.581893 7.748743 1.546042 8.944216 8.358466 8.320704 8.022766 6.984710 0.000000 5.399571 5.935888 6.301445 5.552269 6.303094 6.591049 3.978990 2.584129 4.577819 5.240513 1.545694 6.746941 0.000000 4.176312 5.666526 4.267473 6.148103 3.175052 7.688568 2.574371 3.177719 1.519428 2.551898 3.836799 8.447559 4.995000 0.000000 6.504784 5.164332 7.749295 3.961252 9.081676 2.577720 10.372164 9.781112 9.777670 9.401875 8.356245 1.544000 8.049486 9.964937 0.000000 5.292997 5.415418 6.373292 4.787031 6.741295 5.546126 5.166466 3.959669 5.527909 5.899335 2.573369 5.555189 1.544400 5.999182 6.735449 0.000000 1.110787 2.181380 2.178962 2.821829 2.835331 4.262433 5.253286 5.477593 3.989808 3.551792 4.857633 5.294680 5.726755 3.918550 6.697881 5.718592 0.000000 1.108788 2.178456 2.172838 2.790640 2.790266 4.238385 4.105225 4.193068 3.197013 2.775127 3.336402 5.254954 4.314010 3.680944 6.664407 4.310876 1.775521 0.000000 2.179384 1.110410 2.801708 2.179552 4.244996 2.815651 6.286217 6.387523 5.489238 4.648145 5.240159 4.254172 5.955645 6.151820 5.281062 5.340894 3.096462 2.543882 0.000000 2.183924 1.110491 2.835969 2.182051 4.297360 2.817569 7.090992 7.286849 5.990205 5.164125 6.306034 4.262831 7.025112 6.294594 5.287976 6.504499 2.530371 3.096898 1.776174 0.000000 2.182460 2.841411 1.109522 4.285241 2.187083 5.332228 5.914545 6.651390 4.608085 3.496662 6.157629 6.737938 7.340734 5.035606 7.877893 7.336466 2.521449 3.091384 3.154939 2.640052 0.000000 2.178681 2.796323 1.110182 4.231905 2.188443 5.264991 4.982082 5.689305 4.005918 2.769350 5.076790 6.666043 6.323729 4.916560 7.800024 6.306019 3.094167 2.542867 2.553279 3.137256 1.777646 0.000000 2.800941 2.178428 4.233852 1.111208 5.255661 2.179555 6.152818 5.682200 5.547858 5.300777 4.366247 2.805868 4.505602 5.819495 4.246539 3.678306 3.148479 2.554412 2.531065 3.095939 4.799387 4.409205 0.000000 2.805125 2.180703 4.259633 1.110426 5.299886 2.180471 6.971270 6.673758 6.042715 5.759207 5.597312 2.813780 5.841261 5.967485 4.252389 5.220721 2.592403 3.104285 3.095472 2.539862 4.481900 4.775050 1.776200 0.000000 2.812110 4.269409 2.183468 5.294543 1.106430 6.713842 4.293637 5.200369 2.778284 2.178194 5.252147 7.842871 6.551764 2.773258 9.227976 7.054183 2.602917 3.095240 4.783463 4.496713 2.538290 3.096396 5.441584 5.192119 0.000000 3.525081 4.758477 2.177553 6.077747 1.110294 7.343066 4.564476 5.757534 3.303643 2.151203 5.810626 8.650758 7.262259 3.938215 9.919660 7.724094 3.797454 3.823023 4.910588 4.921634 2.439990 2.534384 6.237638 6.249242 1.776275 0.000000 4.261533 2.822780 5.311221 2.181307 6.731101 1.110399 8.842857 8.634274 7.958312 7.352890 7.375541 2.180101 7.588261 8.166741 2.804114 6.614201 4.455182 4.781862 3.149132 2.598111 5.237748 5.465274 3.096642 2.535039 6.867633 7.459858 0.000000 4.253162 2.813682 5.282434 2.181018 6.689449 1.110341 8.210446 7.892615 7.585873 6.994007 6.491154 2.179601 6.618254 8.057115 2.803983 5.483500 4.796278 4.440787 2.586171 3.135224 5.502804 5.139250 2.538563 3.096790 7.052405 7.442075 1.775910 0.000000 5.901074 7.250951 5.738928 7.786665 4.621934 9.220496 1.111110 2.175925 2.165543 3.238011 3.528031 9.977038 4.756349 2.815909 11.425602 6.074755 6.094256 5.113978 7.345500 8.061082 6.699707 5.886284 7.195887 7.923141 4.816909 5.069968 9.876501 9.300706 0.000000 5.141908 6.303039 4.898863 6.951586 4.105253 8.262121 1.107974 2.181152 2.165127 2.593215 2.845190 9.128871 4.273997 3.509427 10.482621 5.309697 5.645282 4.314385 6.162980 7.164530 5.939169 4.745797 6.345638 7.321594 4.676569 4.546756 8.944545 8.161235 1.781549 0.000000 5.461019 6.605250 5.965420 6.638223 5.290012 8.027491 2.197372 1.109231 2.872283 4.091321 2.180143 8.447502 2.813087 2.883116 9.918710 4.246244 5.501731 4.487350 6.854391 7.544393 6.973907 6.256281 5.861775 6.650875 5.286880 6.136306 8.819177 8.241132 2.506864 3.100042 0.000000 6.240951 7.260390 6.556559 7.396645 5.934596 8.662628 2.179327 1.109398 3.524138 4.503260 2.179370 9.136514 2.816099 4.154837 10.509346 4.258393 6.560472 5.195489 7.241762 8.267521 7.641214 6.553957 6.529675 7.648126 6.225818 6.637158 9.527074 8.654904 2.460105 2.493267 1.772632 0.000000 3.600336 4.768777 2.876473 5.812844 2.209303 7.090412 2.661953 3.778853 2.109714 1.103077 3.780549 8.238242 5.303513 3.524664 9.536765 5.883057 4.250911 3.164114 4.606203 5.429242 3.837816 2.638009 5.531542 6.235041 3.123887 2.537398 7.560250 6.984908 3.444141 2.264046 4.500425 4.486768 0.000000 3.402344 4.267951 4.182374 4.314883 4.144297 5.644354 2.824251 2.178410 2.782563 3.222233 1.108962 6.228857 2.178963 3.338481 7.660134 2.789601 3.761969 2.303670 4.403771 5.300426 5.227846 4.329400 3.510222 4.581224 4.408958 5.139060 6.464314 5.754862 3.834569 3.193919 2.538573 3.093796 3.463577 0.000000 4.554400 5.229298 4.994513 5.412740 4.945148 6.519249 2.812466 2.178738 3.454360 3.735995 1.110519 7.137541 2.181810 4.484118 8.413066 2.808304 5.192093 3.492167 4.990520 6.291495 6.094420 4.755329 4.541475 5.939444 5.503381 5.732386 7.404324 6.336911 3.805148 2.612915 3.095073 2.534777 3.451560 1.771837 0.000000 5.274794 4.254551 6.695808 2.806817 7.835902 2.178157 9.100174 8.503296 8.387251 8.183074 7.233568 1.109377 6.980318 8.313723 2.182319 5.926139 5.174198 5.424717 4.786757 4.456601 6.864576 7.022139 3.123777 2.581800 7.772687 8.771086 2.534144 3.093275 10.079887 9.409744 8.452308 9.336000 8.538705 6.411160 7.539700 0.000000 5.268329 4.248467 6.673007 2.807075 7.800405 2.177943 8.488272 7.750825 8.035732 7.862842 6.331208 1.109494 5.913704 8.207120 2.181902 4.632950 5.470946 5.127383 4.436614 4.789083 7.068555 6.771477 2.573086 3.135667 7.936688 8.756034 3.093540 2.532460 9.517729 8.669784 7.849087 8.445946 8.034386 5.696749 6.496231 1.774612 0.000000 5.639479 6.255773 6.645173 5.741875 6.556606 6.842347 4.264349 2.804688 4.738066 5.575896 2.178281 6.866296 1.109581 4.809732 8.225689 2.181995 5.753892 4.604025 6.459434 7.297887 7.637052 6.840533 4.737807 5.822685 6.620839 7.565711 7.806288 7.038358 4.909260 4.802950 2.576926 3.128069 5.837883 2.539435 3.095200 6.927483 6.051410 0.000000 6.393357 6.934067 7.179202 6.590965 7.091325 7.560659 4.270884 2.822480 5.171019 5.891902 2.181584 7.679322 1.109514 5.677533 8.908197 2.182995 6.770883 5.292700 6.857503 8.033756 8.248998 7.110761 5.528570 6.929132 7.398055 7.982608 8.582300 7.500181 4.905273 4.448583 3.147160 2.599545 5.832890 3.094911 2.534106 7.965055 6.787539 1.774750 0.000000 4.193485 5.556638 4.665361 5.757140 3.872095 7.283552 2.895129 2.913939 2.179434 3.248591 3.408546 7.866047 4.303401 1.108043 9.403038 5.299893 3.855089 3.569184 6.107549 6.268023 5.467975 5.326142 5.322081 5.501088 3.456316 4.782499 7.842198 7.717245 3.252172 3.902501 2.352025 3.924517 4.148431 2.882592 4.264132 7.676693 7.550308 3.941885 5.052982 0.000000 3.867643 5.379067 3.868127 5.958778 2.769458 7.493540 3.534150 4.205758 2.195790 2.720942 4.656582 8.325807 5.801160 1.101801 9.827727 6.632929 3.413906 3.666215 5.986661 5.835932 4.440075 4.698438 5.828085 5.670957 2.035383 3.496422 7.832128 7.943857 3.802790 4.344149 3.922205 5.219598 3.812184 3.964318 5.253011 8.119732 8.228343 5.597295 6.582870 1.782424 0.000000 5.270987 6.770629 5.249834 7.244396 4.000280 8.785320 2.796818 3.478371 2.171869 3.305153 4.482354 9.505696 5.578792 1.108059 11.030965 6.748434 4.988823 4.774807 7.237976 7.379444 5.975041 5.865162 6.887922 7.033638 3.569568 4.575423 9.266788 9.154746 2.582638 3.786715 3.055908 4.266792 4.185393 4.192112 5.142607 9.342742 9.232735 5.320775 6.114383 1.776577 1.787747 0.000000 6.727830 5.327063 7.883801 4.284951 9.271571 2.845204 10.944870 10.469152 10.223471 9.758289 9.087978 2.198361 8.904580 10.369025 1.106557 7.656946 6.857439 7.057771 5.507929 5.216872 7.856209 7.978559 4.812364 4.474858 9.377595 10.046981 2.618794 3.166983 11.992183 11.061491 10.594287 11.258144 9.928998 8.311023 9.144632 2.549029 3.108577 9.060830 9.809062 9.869563 10.120075 11.448003 0.000000 6.721706 5.321278 7.863355 4.284179 9.240348 2.844365 10.437284 9.862749 9.934155 9.488574 8.381922 2.197873 8.089265 10.282013 1.106555 6.698982 7.084350 6.829379 5.203788 5.504571 8.035254 7.756574 4.471365 4.816787 9.513718 10.032746 3.165892 2.617743 11.519549 10.434198 10.115364 10.526018 9.495008 7.768648 8.298806 3.108491 2.547755 8.404717 8.872460 9.769758 10.206776 11.356621 1.785563 0.000000 7.357259 6.103393 8.676289 4.780758 9.946088 3.541237 10.995647 10.279705 10.465945 10.199074 8.858472 2.204943 8.375822 10.575389 1.105744 7.028021 7.477065 7.436551 6.268629 6.278266 8.845536 8.766073 4.933232 4.941454 10.040462 10.830251 3.820974 3.820378 12.027605 11.157579 10.348140 10.965567 10.365861 8.218350 8.984946 2.531009 2.530370 8.469468 9.192193 9.925223 10.478659 11.611366 1.787436 1.787303 0.000000 4.490018 4.503120 5.723602 3.740412 6.239090 4.545195 5.314760 4.271227 5.362550 5.618470 2.834688 4.573902 2.197536 5.715476 5.852259 1.107195 4.848633 3.608345 4.558183 5.562491 6.607956 5.759666 2.632453 4.128168 6.479712 7.266145 5.596200 4.609583 6.282566 5.536873 4.457382 4.811871 5.722218 2.596284 3.167486 4.889093 3.722070 2.548275 3.108862 4.995709 6.188548 6.578606 6.720638 5.919739 6.198189 0.000000 6.248267 6.258861 7.408359 5.429904 7.799664 6.009561 6.110058 4.782903 6.529469 6.972852 3.538430 5.738231 2.205929 6.884767 6.799513 1.105671 6.597582 5.309590 6.215321 7.316246 8.339322 7.365306 4.328453 5.793071 8.057047 8.800862 7.102725 5.974813 6.946975 6.295130 4.937653 4.952003 6.980571 3.807945 3.825630 6.075682 4.710700 2.529928 2.533705 6.092446 7.527294 7.581385 7.794555 6.777067 6.921497 1.788298 0.000000 5.416420 5.414933 6.344835 4.954729 6.807816 5.575142 5.324948 4.286751 5.756176 5.939900 2.841290 5.728345 2.198179 6.471516 6.782400 1.106502 6.031154 4.463214 5.114044 6.507071 7.315975 6.085795 3.887574 5.591008 7.281897 7.707802 6.643386 5.293273 6.284017 5.235901 4.814589 4.487336 5.723235 3.149121 2.623401 6.280445 4.832233 3.108308 2.548438 5.920793 7.102138 7.243629 7.704913 6.569692 7.157715 1.785717 1.788025 0.000000 0.5190264 0.2133766 0.1611722 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= 219 219 219 219 219 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 11400 LenP2D= 35163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.67D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.466187406629 -627.631842121634 -0.165654715005 -627.968015540251 -0.336173418617 -627.968057583109 -0.000042042859 -627.969364274175 -0.001306691066 -627.969762677409 -0.000398403234 -627.969776177383 -0.000013499974 -627.970200206049 -0.000424028666 -627.970200456869 -0.000000250820 -627.970200461646 -0.000000004777 -627.970200500225 -0.000000038579 -627.970200505832 -0.000000005607 -627.970200505998 -0.000000000166 -627.970200506004 -0.000000000006 -627.970200506 14 6.249291684799e+02 -3.761697872973e+03 1.355386581450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76897138e-02 -3.28917160e-02 -1.04477420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 1 1 1 1 -0.000843055 -0.000389322 0.005507357 -0.003119659 -0.003041953 -0.003969135 -0.000249026 0.003624281 -0.001045804 0.001467117 0.001342416 0.004064106 -0.003046446 0.011641724 -0.001137446 -0.001673835 -0.004317379 -0.003669304 -0.010788542 -0.000901751 0.003363327 -0.001922687 -0.002969741 0.000450681 -0.013186053 -0.010857739 -0.000783306 0.006293959 0.015514139 0.003874272 0.001266958 0.001137932 -0.005562833 0.001268439 -0.000261083 0.000044996 0.000110955 -0.001101316 0.000515261 0.005036119 0.005346243 -0.007449225 0.003831366 -0.004286746 -0.001868568 0.006031964 -0.000331099 -0.000865001 0.000560880 0.001581161 -0.002716499 0.006634148 0.010150074 -0.000512390 -0.000622370 -0.001195841 0.001720375 0.001052182 0.001562052 -0.001315423 0.001624796 0.001373806 -0.000769103 0.000038369 -0.001479662 0.001659253 0.006117953 0.010044326 -0.003365137 0.000513350 0.001218593 -0.002192249 0.001928004 -0.000067322 0.004053943 0.000674591 0.001509675 0.001235136 0.000771385 0.001368681 -0.001647916 -0.000527515 -0.001253278 0.001891610 -0.000835054 -0.000429852 -0.002050545 0.002786154 -0.000075303 0.000505667 0.001036291 -0.000221728 -0.001146243 0.000080260 -0.001647546 0.000730341 -0.001572845 -0.004849442 0.006110877 -0.005733239 -0.011074009 0.001107895 -0.001073980 -0.001229591 0.002864155 -0.000451976 0.001144830 -0.000896766 -0.001065553 -0.000313106 0.001129186 -0.000403567 0.000938260 -0.001292910 -0.001174112 -0.000750418 0.000590168 0.000207464 -0.004993536 -0.003764387 -0.000651432 0.000095002 -0.002447379 -0.006303501 -0.000156007 -0.001749976 0.002752630 0.005942996 -0.002179580 -0.000146165 -0.000504942 0.006861347 0.003947217 -0.005467812 -0.002618801 -0.004014100 -0.005718579 0.002591698 0.005119093 -0.005895921 -0.001150462 -0.001746932 0.000245830 0.007294738 0.015514139 0.003969633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.987734063672 -627.987747560141 -0.000013496469 -627.987838180963 -0.000090620822 -627.987838362129 -0.000000181167 -627.987838351699 0.000000010430 -627.987838390132 -0.000000038432 -627.987838396193 -0.000000006062 -627.987838396223 -0.000000000030 -627.987838396248 -0.000000000024 -627.987838396 9 6.242720311796e+02 -3.674239899977e+03 1.312034301351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.896310 -9.886790 -9.886587 -9.884870 -9.884296 -9.884004 -9.883483 -9.881665 -9.881497 -9.880717 -9.880560 -9.880217 -9.879352 -9.877942 -9.876436 -9.875580 -0.737348 -0.722686 -0.710222 -0.697663 -0.674111 -0.654557 -0.630371 -0.606844 -0.593608 -0.564735 -0.533949 -0.518033 -0.506015 -0.505606 -0.497093 -0.454335 -0.423581 -0.416803 -0.400031 -0.395913 -0.388356 -0.381410 -0.371851 -0.365447 -0.361623 -0.356700 -0.351540 -0.349407 -0.339803 -0.332209 -0.329088 -0.316068 -0.313693 -0.306457 -0.303917 -0.295250 -0.293719 -0.283381 -0.278688 -0.276635 -0.272011 -0.270866 -0.269640 -0.268116 -0.263213 -0.261399 -0.255144 -0.191245 -0.000935 0.069456 0.074171 0.090205 0.094804 0.097618 0.101635 0.104492 0.117561 0.118249 0.124904 0.130149 0.134603 0.136906 0.142424 0.145030 0.150572 0.152878 0.156505 0.161464 0.162631 0.169810 0.172570 0.175320 0.178825 0.180111 0.182993 0.184106 0.189893 0.194338 0.195563 0.198949 0.205526 0.207921 0.209873 0.218862 0.221627 0.223196 0.227505 0.231333 0.234590 0.240183 0.247560 0.254247 0.260582 0.264388 0.268623 0.275034 0.281143 0.282258 0.288027 0.294353 0.300038 0.302843 0.308616 0.312291 0.319007 0.331520 0.337213 0.339066 0.348879 0.349866 0.351389 0.364756 0.371345 0.378014 0.383365 0.395740 0.397897 0.408816 0.412273 0.421879 0.431083 0.437793 0.451475 0.463478 0.465104 0.470800 0.490583 0.491666 0.498814 0.502791 0.509574 0.515937 0.524687 0.533960 0.561437 0.565485 0.572850 0.589944 0.600774 0.622338 0.663998 0.686780 0.732822 0.751570 0.794786 0.841036 0.857443 0.880305 0.883344 0.896798 0.934706 0.940010 0.957799 0.971802 0.981234 0.991607 0.996091 1.004785 1.013838 1.023316 1.034869 1.041743 1.058062 1.069442 1.081462 1.087898 1.092379 1.096428 1.107043 1.109704 1.128623 1.130206 1.138724 1.152156 1.165959 1.169922 1.181099 1.194282 1.201517 1.210957 1.217670 1.234975 1.278500 1.300248 1.303488 1.345611 1.360065 1.411064 1.417218 1.448530 1.463502 1.537247 22.422408 22.501596 22.523215 22.568569 22.604943 22.607162 22.636680 22.637424 22.657311 22.664813 22.680888 22.685185 22.690440 22.700128 22.709299 22.762369 15.957361 15.957670 15.957502 15.958318 15.958949 15.958446 15.958946 15.955972 15.956112 15.958524 15.957905 15.958035 15.958016 15.957640 15.957632 15.957740 1.371380 1.318746 1.343822 1.365860 1.367977 1.404295 1.411108 1.383044 1.439830 1.429821 1.422900 1.383244 1.191352 1.213659 1.287830 1.189218 0.857112 0.846578 0.919407 0.928956 0.961448 0.984307 1.017931 1.004549 1.121649 1.060632 1.058144 1.033582 1.116434 1.060320 1.132883 1.111623 1.105588 1.292576 1.174989 1.175353 1.148984 1.119540 1.155007 1.156719 1.139659 1.223635 1.254558 1.060949 1.070202 1.289233 1.485137 1.219481 1.421144 0.965650 1.015069 0.995930 0.875308 0.991736 0.996656 1.011471 1.090351 1.057026 1.035078 0.940089 1.093488 1.063385 0.994527 1.070094 1.068933 1.168085 0.915961 1.024349 1.059683 1.030985 1.261374 1.166227 1.081019 1.118428 1.046581 0.861320 1.157698 1.276237 1.212744 1.083464 1.148426 1.190564 1.153643 1.373573 1.299377 1.297452 1.197162 1.386394 1.374898 1.498814 1.349919 1.228261 1.409962 1.282898 1.359383 1.308307 1.260814 1.257646 1.232580 1.161845 1.383609 1.412045 1.368652 1.313524 1.275265 1.640413 1.426026 1.683815 1.709372 1.656044 1.548520 1.496685 2.085046 1.654308 1.689468 1.734456 1.641990 1.713998 1.978820 1.988895 2.160554 1.947091 2.029077 2.137888 1.966492 1.974109 1.923290 2.367111 2.371745 2.631501 1.957878 2.233675 2.090922 2.057837 1.667223 1.982072 1.717217 2.066713 1.849532 1.962288 2.367755 1.896442 1.934993 2.144581 1.894441 2.930148 2.825412 2.970628 3.051903 3.007219 3.067860 2.999111 2.974762 3.089209 3.057276 2.595506 2.943896 2.965901 2.981123 3.001935 2.954437 3.003948 2.848496 2.730347 2.661510 2.574723 2.661773 2.618848 2.630696 2.655069 2.648914 2.587111 2.639260 2.591836 2.555094 2.600927 2.603133 2.606217 2.598374 2.681057 2.590373 2.728031 2.726922 2.635463 2.693722 2.711040 2.744172 2.735503 2.805538 2.812348 2.847732 2.826578 57.410228 57.416497 57.413027 57.416494 57.410073 57.409768 57.401578 57.388283 57.394156 57.388295 57.380659 57.383746 57.377737 57.378793 57.373285 57.397544 6.242720311796D+02 PT5486.900S Mon Apr 9 20:10:15 2018 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 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 H H H H H H H H -0.339181 -0.396258 -0.405975 -0.351250 -0.487125 -0.367766 -0.569827 -0.401577 0.434717 -0.340854 -0.312262 -0.358184 -0.360331 -0.832877 -0.710185 -0.707834 0.191795 0.195346 0.194708 0.192075 0.203236 0.196317 0.174745 0.195886 0.194095 0.207215 0.190215 0.193181 0.198233 0.215566 0.194488 0.202682 0.237798 0.196710 0.184738 0.196408 0.198793 0.193421 0.193422 0.227214 0.220231 0.232308 0.212540 0.213586 0.217593 0.213943 0.216533 0.211750 0.00000 -9.88400 -9.88348 -9.88166 -9.88150 -9.88072 -9.88056 -9.88022 -9.87935 -9.87794 -9.87644 -9.87558 -0.73735 -0.72269 -0.71022 -0.69766 -0.67411 -0.65456 -0.63037 -0.60684 -0.59361 -0.56473 -0.53395 -0.51803 -0.50601 -0.50561 -0.49709 -0.45433 -0.42358 -0.41680 -0.40003 -0.39591 -0.38836 -0.38141 -0.37185 -0.36545 -0.36162 -0.35670 -0.35154 -0.34941 -0.33980 -0.33221 -0.32909 -0.31607 -0.31369 -0.30646 -0.30392 -0.29525 -0.29372 -0.28338 -0.27869 -0.27663 -0.27201 -0.27087 -0.26964 -0.26812 -0.26321 -0.26140 -0.25514 -0.19124 -0.00093 0.06946 0.07417 0.09021 0.09480 0.09762 0.10164 0.10449 0.11756 0.11825 0.12490 0.13015 0.13460 0.13691 0.14242 0.14503 0.15057 0.15288 0.15650 0.16146 0.16263 0.16981 0.17257 0.17532 0.17882 0.18011 0.18299 0.18411 0.18989 0.19434 0.19556 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0.01013 0.00313 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.17430 0.81418 0.72324 0.62377 0.86669 0.89478 0.89325 0.06501 0.13995 0.16206 1.17431 0.81421 0.72342 0.61916 0.86820 0.88586 0.89722 0.07453 0.14202 0.17490 1.17433 0.81422 0.72469 0.62535 0.85264 0.89135 0.89892 0.06458 0.15894 0.18405 1.17431 0.81419 0.72367 0.62157 0.86715 0.88562 0.89743 0.07085 0.13767 0.17272 1.17428 0.81418 0.72219 0.66123 0.86155 0.88922 0.91450 0.09434 0.15590 0.18162 1.17432 0.81424 0.72502 0.61077 0.86659 0.88535 0.89734 0.07439 0.13370 0.17212 1.17430 0.81416 0.72243 0.68518 0.89637 0.85842 0.90565 0.19209 0.09682 0.20978 1.17432 0.81422 0.72363 0.62867 0.86984 0.86764 0.90957 0.09511 0.11775 0.18888 1.17448 0.81404 0.75486 0.38006 0.80106 0.86405 0.87837 0.11184 0.00212 -0.21472 1.17445 0.81406 0.74892 0.51673 0.81093 0.86098 0.91062 0.20722 0.10466 0.18640 1.17431 0.81422 0.72518 0.61126 0.86957 0.87753 0.90575 0.07396 0.09499 0.18405 1.17431 0.81428 0.72456 0.60678 0.86142 0.88712 0.89984 0.06063 0.15133 0.17432 1.17431 0.81428 0.72436 0.60711 0.86346 0.87694 0.90849 0.06568 0.12907 0.18233 1.17420 0.81429 0.72217 0.73429 0.91892 0.92722 0.88104 0.23868 0.24944 0.17283 1.17427 0.81436 0.72501 0.68401 0.87204 0.91558 0.91071 0.14811 0.22986 0.22269 1.17427 0.81434 0.72458 0.68874 0.87039 0.91554 0.91194 0.14478 0.22749 0.22469 0.51353 0.30345 0.51405 0.27783 0.51346 0.29809 0.51356 0.30069 0.51444 0.28656 0.51391 0.29381 0.51359 0.30230 0.51364 0.29787 0.51528 0.28758 0.51163 0.28492 0.51345 0.30050 0.51349 0.29886 0.51195 0.28811 0.51437 0.27751 0.51497 0.28914 0.51413 0.28957 0.51648 0.26988 0.51407 0.28563 0.51300 0.30478 0.51419 0.29154 0.51396 0.29143 0.51394 0.29486 0.51387 0.29551 0.50895 0.26275 0.51276 0.26337 0.50860 0.26919 0.51097 0.27967 0.51095 0.27927 0.51142 0.27398 0.51096 0.27999 0.51149 0.27388 0.51088 0.27950 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 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 H H H H H H H H -0.357210 -0.373829 -0.389064 -0.365187 -0.469017 -0.353826 -0.555205 -0.389633 0.433846 -0.334950 -0.330811 -0.354586 -0.346042 -0.833086 -0.696646 -0.696762 0.183029 0.208126 0.188447 0.185746 0.198993 0.192273 0.184103 0.188483 0.197142 0.203444 0.186051 0.187655 0.199935 0.208117 0.195886 0.196300 0.213638 0.200296 0.182222 0.194265 0.194611 0.191192 0.190620 0.228307 0.223868 0.222205 0.209368 0.209779 0.214598 0.209050 0.214631 0.209625 0.00000 -4.14366327e-02 -5.74072324e-02 -8.27839551e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1053 -0.1459 -0.2104 0.2769 -107.4007 -104.6368 -102.9390 2.6414 0.2048 -0.8564 -2.4086 0.3554 2.0532 2.6414 0.2048 -0.8564 -36.8236 18.4050 6.9740 -5.5972 -3.3278 -5.4439 -12.2477 5.7632 0.0952 0.3511 -6725.8560 -2608.0244 -450.1128 146.6205 50.6366 78.2339 50.3032 46.6653 53.1982 -1551.9811 -1159.4473 -511.9668 6.2353 5.1575 22.9739 0 -627.9878384 4.754E-9 5.579E-6 -1.7907122,0.2642152,1.526497,1.9638514,0.1522474,-0.6367137 C01 [X(C16H32)] -0.0414366 -0.0574072 -0.082784 @ -0.000002014 0.000001135 -0.000000046 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0.000006235 0.000004230 0.000000138 -0.000005292 -0.000001487 -0.000005256 0.000002226 0.000002018 0.000009191 -0.000005751 -0.000003006 0.000003658 -0.000008281 0.000000307 -0.000001045 -0.000000671 0.000000445 0.000002846 -0.000002358 -0.000000025 0.000002467 0.000002993 0.000002063 0.000001946 0.000002185 0.000000867 -0.000000430 0.000003869 0.000003436 0.000001731 -0.000006492 0.000001033 0.000001534 -0.000002303 0.000005044 0.000002622 -0.000013053 -0.000004044 -0.000000521 -0.000000533 -0.000008709 0.000005348 -0.000006552 -0.000007146 0.000002108 0.000009118 0.000002517 0.000002225 0.000006789 0.000005839 0.000003268 0.000005293 0.000003494 0.000005705 0.000004643 0.000002320 0.000007606 -0.000001522 0.000000922 0.000004303 -0.000003326 0.000004121 192.17119999999994 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292727 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5002.inp" -scrdir="/scratch/" chk=000292727-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 000292727 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000093 0.000026 0.092924 0.024971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.934848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.9457217801 224 512 224 64 64 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 48 48 48 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544705 0.000000 1.544527 2.585612 0.000000 2.577806 1.545957 3.964461 0.000000 2.591433 3.977765 1.557481 5.167816 0.000000 3.964677 2.586633 5.171852 1.545010 6.522601 0.000000 4.954014 6.234770 4.890111 6.760907 3.974772 8.165375 0.000000 5.217229 6.308974 5.582774 6.481628 4.972522 7.821790 1.557390 0.000000 3.828733 5.267955 3.665767 5.945260 2.601092 7.422966 1.528243 2.593275 0.000000 3.154937 4.547871 2.558033 5.525182 1.516571 6.925014 2.512770 3.618478 1.365633 0.000000 4.441059 5.247861 5.074308 5.264360 4.909842 6.489465 2.593162 1.544044 3.140276 3.742265 0.000000 5.159620 3.968591 6.513202 2.581892 7.748742 1.546041 8.944215 8.358466 8.320704 8.022766 6.984710 0.000000 5.399571 5.935889 6.301445 5.552270 6.303094 6.591050 3.978990 2.584129 4.577819 5.240513 1.545694 6.746941 0.000000 4.176312 5.666527 4.267473 6.148103 3.175053 7.688568 2.574371 3.177718 1.519428 2.551898 3.836799 8.447559 4.995000 0.000000 6.504783 5.164331 7.749294 3.961252 9.081675 2.577719 10.372164 9.781112 9.777669 9.401874 8.356244 1.544000 8.049486 9.964937 0.000000 5.292997 5.415418 6.373292 4.787031 6.741295 5.546126 5.166466 3.959669 5.527909 5.899335 2.573369 5.555189 1.544400 5.999182 6.735449 0.000000 1.110787 2.181381 2.178962 2.821829 2.835332 4.262433 5.253287 5.477593 3.989809 3.551792 4.857634 5.294679 5.726755 3.918551 6.697880 5.718592 0.000000 1.108787 2.178455 2.172838 2.790640 2.790265 4.238385 4.105226 4.193069 3.197014 2.775127 3.336403 5.254953 4.314011 3.680945 6.664406 4.310877 1.775521 0.000000 2.179384 1.110410 2.801709 2.179552 4.244996 2.815651 6.286218 6.387523 5.489239 4.648145 5.240159 4.254171 5.955645 6.151821 5.281061 5.340894 3.096462 2.543881 0.000000 2.183925 1.110492 2.835969 2.182051 4.297360 2.817570 7.090993 7.286849 5.990205 5.164125 6.306035 4.262830 7.025113 6.294595 5.287976 6.504499 2.530371 3.096898 1.776175 0.000000 2.182459 2.841412 1.109522 4.285241 2.187083 5.332228 5.914546 6.651389 4.608086 3.496662 6.157629 6.737938 7.340734 5.035606 7.877893 7.336466 2.521449 3.091384 3.154940 2.640051 0.000000 2.178682 2.796323 1.110183 4.231904 2.188443 5.264991 4.982083 5.689305 4.005919 2.769350 5.076790 6.666043 6.323730 4.916560 7.800024 6.306020 3.094168 2.542867 2.553279 3.137256 1.777646 0.000000 2.800941 2.178427 4.233851 1.111208 5.255660 2.179556 6.152818 5.682200 5.547858 5.300777 4.366247 2.805868 4.505603 5.819495 4.246539 3.678306 3.148478 2.554411 2.531065 3.095940 4.799387 4.409205 0.000000 2.805125 2.180704 4.259633 1.110426 5.299886 2.180471 6.971270 6.673758 6.042715 5.759207 5.597312 2.813780 5.841261 5.967485 4.252389 5.220721 2.592403 3.104285 3.095473 2.539862 4.481900 4.775051 1.776199 0.000000 2.812110 4.269410 2.183468 5.294543 1.106430 6.713843 4.293637 5.200368 2.778284 2.178194 5.252147 7.842871 6.551764 2.773258 9.227976 7.054183 2.602917 3.095240 4.783464 4.496713 2.538290 3.096396 5.441583 5.192120 0.000000 3.525082 4.758477 2.177553 6.077748 1.110294 7.343067 4.564477 5.757534 3.303643 2.151203 5.810627 8.650758 7.262260 3.938215 9.919660 7.724094 3.797455 3.823024 4.910588 4.921634 2.439991 2.534384 6.237638 6.249242 1.776275 0.000000 4.261534 2.822780 5.311221 2.181307 6.731101 1.110400 8.842858 8.634275 7.958313 7.352890 7.375541 2.180100 7.588262 8.166741 2.804113 6.614202 4.455183 4.781861 3.149132 2.598111 5.237748 5.465274 3.096643 2.535039 6.867634 7.459859 0.000000 4.253162 2.813681 5.282434 2.181018 6.689448 1.110342 8.210446 7.892615 7.585873 6.994007 6.491154 2.179601 6.618255 8.057115 2.803983 5.483500 4.796279 4.440787 2.586170 3.135224 5.502804 5.139250 2.538564 3.096791 7.052406 7.442075 1.775911 0.000000 5.901075 7.250951 5.738928 7.786665 4.621935 9.220496 1.111110 2.175924 2.165543 3.238012 3.528030 9.977037 4.756348 2.815909 11.425602 6.074755 6.094256 5.113979 7.345500 8.061082 6.699707 5.886285 7.195887 7.923141 4.816909 5.069968 9.876501 9.300706 0.000000 5.141908 6.303039 4.898863 6.951586 4.105253 8.262122 1.107975 2.181151 2.165127 2.593215 2.845191 9.128871 4.273997 3.509426 10.482621 5.309697 5.645282 4.314386 6.162980 7.164530 5.939169 4.745798 6.345638 7.321594 4.676569 4.546755 8.944546 8.161235 1.781549 0.000000 5.461019 6.605250 5.965420 6.638223 5.290013 8.027491 2.197371 1.109231 2.872283 4.091322 2.180143 8.447502 2.813086 2.883116 9.918710 4.246244 5.501731 4.487351 6.854391 7.544393 6.973907 6.256281 5.861775 6.650875 5.286880 6.136306 8.819177 8.241132 2.506864 3.100042 0.000000 6.240952 7.260391 6.556559 7.396646 5.934597 8.662628 2.179327 1.109399 3.524138 4.503260 2.179370 9.136514 2.816099 4.154837 10.509346 4.258393 6.560472 5.195490 7.241763 8.267522 7.641214 6.553957 6.529675 7.648126 6.225818 6.637158 9.527075 8.654905 2.460105 2.493267 1.772632 0.000000 3.600337 4.768778 2.876473 5.812844 2.209304 7.090413 2.661953 3.778853 2.109715 1.103077 3.780549 8.238242 5.303513 3.524664 9.536764 5.883057 4.250912 3.164115 4.606203 5.429243 3.837817 2.638010 5.531542 6.235042 3.123887 2.537398 7.560250 6.984908 3.444141 2.264045 4.500425 4.486768 0.000000 3.402345 4.267952 4.182374 4.314884 4.144297 5.644355 2.824251 2.178410 2.782563 3.222233 1.108962 6.228857 2.178963 3.338481 7.660134 2.789601 3.761969 2.303671 4.403771 5.300427 5.227846 4.329401 3.510222 4.581224 4.408958 5.139060 6.464315 5.754862 3.834568 3.193919 2.538573 3.093796 3.463577 0.000000 4.554400 5.229298 4.994513 5.412740 4.945148 6.519249 2.812466 2.178738 3.454361 3.735995 1.110519 7.137541 2.181810 4.484118 8.413066 2.808304 5.192094 3.492168 4.990520 6.291495 6.094420 4.755329 4.541475 5.939444 5.503381 5.732385 7.404325 6.336911 3.805148 2.612916 3.095073 2.534778 3.451559 1.771838 0.000000 5.274793 4.254551 6.695808 2.806817 7.835902 2.178156 9.100174 8.503295 8.387250 8.183073 7.233568 1.109377 6.980319 8.313723 2.182319 5.926139 5.174198 5.424717 4.786756 4.456602 6.864576 7.022139 3.123777 2.581799 7.772687 8.771086 2.534145 3.093276 10.079886 9.409744 8.452307 9.336000 8.538705 6.411160 7.539700 0.000000 5.268328 4.248466 6.673007 2.807075 7.800405 2.177943 8.488272 7.750825 8.035732 7.862842 6.331208 1.109494 5.913704 8.207120 2.181902 4.632950 5.470946 5.127383 4.436613 4.789083 7.068554 6.771477 2.573086 3.135666 7.936688 8.756034 3.093540 2.532460 9.517729 8.669784 7.849086 8.445946 8.034386 5.696748 6.496231 1.774612 0.000000 5.639478 6.255773 6.645172 5.741876 6.556606 6.842347 4.264348 2.804687 4.738065 5.575895 2.178281 6.866296 1.109581 4.809731 8.225689 2.181995 5.753892 4.604026 6.459433 7.297887 7.637052 6.840533 4.737807 5.822685 6.620839 7.565710 7.806288 7.038357 4.909259 4.802950 2.576925 3.128069 5.837882 2.539434 3.095200 6.927483 6.051410 0.000000 6.393357 6.934067 7.179202 6.590964 7.091324 7.560659 4.270884 2.822480 5.171019 5.891902 2.181584 7.679322 1.109513 5.677533 8.908197 2.182995 6.770883 5.292700 6.857503 8.033756 8.248998 7.110761 5.528570 6.929132 7.398054 7.982608 8.582300 7.500181 4.905272 4.448584 3.147160 2.599545 5.832890 3.094911 2.534106 7.965054 6.787538 1.774749 0.000000 4.193485 5.556639 4.665361 5.757141 3.872096 7.283553 2.895129 2.913939 2.179434 3.248591 3.408546 7.866047 4.303401 1.108043 9.403038 5.299893 3.855089 3.569185 6.107549 6.268024 5.467975 5.326143 5.322081 5.501089 3.456316 4.782499 7.842199 7.717245 3.252172 3.902501 2.352025 3.924517 4.148431 2.882592 4.264132 7.676693 7.550309 3.941885 5.052982 0.000000 3.867643 5.379068 3.868127 5.958778 2.769459 7.493540 3.534150 4.205757 2.195790 2.720943 4.656582 8.325806 5.801160 1.101801 9.827727 6.632929 3.413906 3.666215 5.986662 5.835932 4.440075 4.698439 5.828084 5.670957 2.035384 3.496422 7.832128 7.943857 3.802791 4.344149 3.922205 5.219598 3.812185 3.964318 5.253011 8.119732 8.228342 5.597295 6.582870 1.782424 0.000000 5.270987 6.770630 5.249833 7.244396 4.000281 8.785320 2.796818 3.478370 2.171869 3.305153 4.482354 9.505696 5.578791 1.108059 11.030964 6.748433 4.988823 4.774807 7.237976 7.379444 5.975041 5.865163 6.887921 7.033637 3.569567 4.575423 9.266788 9.154746 2.582638 3.786715 3.055908 4.266792 4.185393 4.192111 5.142607 9.342742 9.232734 5.320774 6.114383 1.776576 1.787747 0.000000 6.727829 5.327062 7.883801 4.284951 9.271571 2.845204 10.944870 10.469152 10.223471 9.758289 9.087978 2.198361 8.904581 10.369025 1.106557 7.656946 6.857439 7.057771 5.507928 5.216872 7.856209 7.978558 4.812364 4.474858 9.377595 10.046981 2.618793 3.166984 11.992183 11.061491 10.594287 11.258144 9.928998 8.311023 9.144632 2.549030 3.108577 9.060830 9.809062 9.869563 10.120075 11.448003 0.000000 6.721706 5.321278 7.863355 4.284179 9.240347 2.844365 10.437284 9.862749 9.934156 9.488574 8.381923 2.197874 8.089266 10.282014 1.106555 6.698982 7.084351 6.829379 5.203787 5.504571 8.035254 7.756574 4.471366 4.816787 9.513719 10.032747 3.165892 2.617744 11.519550 10.434198 10.115364 10.526019 9.495009 7.768649 8.298806 3.108492 2.547756 8.404717 8.872460 9.769758 10.206776 11.356621 1.785563 0.000000 7.357260 6.103393 8.676289 4.780759 9.946088 3.541237 10.995648 10.279706 10.465945 10.199074 8.858473 2.204943 8.375823 10.575390 1.105744 7.028022 7.477065 7.436551 6.268629 6.278266 8.845536 8.766073 4.933233 4.941454 10.040462 10.830251 3.820974 3.820378 12.027605 11.157580 10.348141 10.965568 10.365861 8.218350 8.984946 2.531009 2.530371 8.469469 9.192193 9.925224 10.478659 11.611366 1.787436 1.787303 0.000000 4.490018 4.503120 5.723602 3.740412 6.239090 4.545195 5.314760 4.271228 5.362550 5.618470 2.834688 4.573902 2.197536 5.715476 5.852259 1.107195 4.848634 3.608346 4.558183 5.562491 6.607956 5.759667 2.632453 4.128168 6.479712 7.266145 5.596200 4.609583 6.282566 5.536874 4.457382 4.811871 5.722218 2.596284 3.167486 4.889093 3.722069 2.548275 3.108861 4.995710 6.188548 6.578605 6.720638 5.919739 6.198190 0.000000 6.248268 6.258861 7.408359 5.429904 7.799664 6.009562 6.110058 4.782903 6.529469 6.972852 3.538429 5.738231 2.205929 6.884766 6.799513 1.105671 6.597582 5.309590 6.215321 7.316246 8.339322 7.365306 4.328453 5.793071 8.057047 8.800862 7.102726 5.974813 6.946974 6.295130 4.937652 4.952003 6.980571 3.807945 3.825630 6.075682 4.710701 2.529928 2.533704 6.092446 7.527294 7.581384 7.794556 6.777068 6.921498 1.788298 0.000000 5.416420 5.414933 6.344835 4.954729 6.807816 5.575142 5.324948 4.286751 5.756176 5.939900 2.841290 5.728345 2.198179 6.471515 6.782400 1.106502 6.031155 4.463215 5.114044 6.507072 7.315975 6.085796 3.887574 5.591008 7.281897 7.707802 6.643387 5.293273 6.284016 5.235901 4.814588 4.487336 5.723235 3.149121 2.623401 6.280445 4.832233 3.108308 2.548438 5.920793 7.102138 7.243628 7.704913 6.569693 7.157716 1.785717 1.788025 0.000000 C16H32 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,12,13,6,11,4,2,1,3,8,5,7,10,9/CRV:15.3,16.3/rA:48CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s5s9;s8;s6;s11;s9;s12;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5190264 0.2133766 0.1611722 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= 12880 NPrTT= 62560 LenC2= 11400 LenP2D= 35163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.67D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.500684444207 -627.660178219813 -0.159493775606 -627.986366712855 -0.326188493042 -627.985641694629 0.000725018227 -627.987470801320 -0.001829106691 -627.987778884412 -0.000308083092 -627.987789551748 -0.000010667337 -627.987836480262 -0.000046928514 -627.987836680874 -0.000000200611 -627.987836677417 0.000000003456 -627.987836695573 -0.000000018156 -627.987836696827 -0.000000001254 -627.987836696954 -0.000000000127 -627.987836696977 -0.000000000023 -627.987836697 14 6.242719909803e+02 -3.674239776516e+03 1.312034227059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400046. IVT= 172246 IEndB= 172246 NGot= 939524096 MDV= 621819251 LenX= 621819251 LenY= 621768634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323241560. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.72D+02 5.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D+01 1.31D+00. 144 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 3.05D-02 1.54D-02. 143 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.55D-06 1.10D-04. 45 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 8.79D-11 6.62D-07. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 3.40D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 623 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.410 -2.496 183.037 -5.660 7.139 148.431 259.283 -23.430 283.147 -12.753 19.136 268.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3493.900S Mon Apr 9 20:25:09 2018 -9.89631 -9.88679 -9.88658 -9.88487 -9.88430 -9.88401 -9.88348 -9.88167 -9.88150 -9.88072 -9.88056 -9.88022 -9.87936 -9.87794 -9.87644 -9.87558 -0.73735 -0.72269 -0.71022 -0.69766 -0.67411 -0.65456 -0.63037 -0.60684 -0.59361 -0.56474 -0.53395 -0.51803 -0.50601 -0.50561 -0.49709 -0.45433 -0.42358 -0.41680 -0.40003 -0.39591 -0.38836 -0.38141 -0.37185 -0.36545 -0.36162 -0.35670 -0.35154 -0.34941 -0.33980 -0.33221 -0.32909 -0.31607 -0.31369 -0.30646 -0.30392 -0.29525 -0.29372 -0.28338 -0.27869 -0.27664 -0.27201 -0.27087 -0.26964 -0.26812 -0.26321 -0.26140 -0.25514 -0.19125 -0.00093 0.06945 0.07417 0.09021 0.09480 0.09762 0.10163 0.10449 0.11756 0.11825 0.12490 0.13015 0.13460 0.13690 0.14243 0.14503 0.15057 0.15288 0.15651 0.16147 0.16263 0.16981 0.17257 0.17532 0.17883 0.18011 0.18299 0.18410 0.18989 0.19434 0.19556 0.19895 0.20552 0.20792 0.20987 0.21886 0.22162 0.22319 0.22750 0.23133 0.23459 0.24018 0.24756 0.25424 0.26058 0.26439 0.26863 0.27503 0.28115 0.28226 0.28802 0.29435 0.30004 0.30284 0.30861 0.31229 0.31901 0.33152 0.33721 0.33906 0.34888 0.34987 0.35139 0.36476 0.37134 0.37801 0.38336 0.39574 0.39789 0.40881 0.41227 0.42188 0.43109 0.43779 0.45148 0.46348 0.46510 0.47080 0.49058 0.49166 0.49881 0.50279 0.50958 0.51594 0.52468 0.53396 0.56144 0.56548 0.57285 0.58994 0.60078 0.62234 0.66400 0.68678 0.73282 0.75157 0.79479 0.84103 0.85745 0.88030 0.88334 0.89679 0.93471 0.94001 0.95780 0.97180 0.98123 0.99161 0.99609 1.00478 1.01384 1.02332 1.03487 1.04174 1.05807 1.06944 1.08146 1.08790 1.09238 1.09643 1.10704 1.10971 1.12862 1.13021 1.13872 1.15216 1.16596 1.16992 1.18110 1.19428 1.20152 1.21095 1.21767 1.23498 1.27850 1.30025 1.30349 1.34562 1.36007 1.41107 1.41723 1.44853 1.46350 1.53724 22.42241 22.50159 22.52321 22.56857 22.60494 22.60716 22.63668 22.63742 22.65731 22.66481 22.68089 22.68518 22.69044 22.70012 22.70930 22.76237 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 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 H H H H H H H H -0.357186 -0.373825 -0.389119 -0.365160 -0.468935 -0.353833 -0.555229 -0.389559 0.433933 -0.334993 -0.330930 -0.354551 -0.346043 -0.833145 -0.696663 -0.696791 0.183024 0.208118 0.188441 0.185733 0.198994 0.192291 0.184094 0.188475 0.197130 0.203434 0.186049 0.187653 0.199913 0.208107 0.195877 0.196297 0.213631 0.200323 0.182254 0.194254 0.194602 0.191200 0.190628 0.228327 0.223869 0.222221 0.209374 0.209782 0.214600 0.209059 0.214637 0.209637 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 C C C C C C C C C C C C C C C C 0.033956 0.000350 0.002166 0.007409 -0.068372 0.019870 -0.147209 0.002616 0.433933 -0.121362 0.051646 0.034304 0.035786 -0.158727 -0.062907 -0.063458 0.00000 -3.79818970e-02 5.42881706e-02 8.64438222e-02 1.95410159e+02 -2.49577367e+00 1.83037484e+02 -5.65995974e+00 7.13944007e+00 1.48431226e+02 -0.0007 -0.0007 -0.0004 1.8185 3.5010 8.3313 20.4919 25.3111 37.5076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2069 24.2424 37.4094 41.1000 51.4114 63.6893 68.8484 77.1652 89.0408 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