Gaussian 09 GINC-KIMIK2032 CBGUSER 000298071 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26295.inp" -scrdir="/scratch/" chk=000298071.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 000298071 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 15 42 3 5 6 10 4 8 17 7 12 13 11 15 18 9 19 20 9 21 22 14 23 24 25 26 27 28 29 14 16 30 31 32 33 34 35 36 37 38 39 40 41 1.449 0.9731 1.5613 1.5725 1.5501 1.5365 1.561 1.5409 1.1231 1.5518 1.538 1.5485 1.5151 1.5377 1.1275 1.5304 1.1062 1.1076 1.5301 1.1071 1.1053 1.4969 1.1098 1.1091 1.1068 1.1067 1.096 1.1012 1.0925 1.3414 1.4979 1.1009 1.0939 1.0943 1.0949 1.0941 1.0941 1.0876 1.1054 1.1021 1.0965 1.1041 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 5 5 6 2 2 2 4 4 8 3 3 3 7 7 12 2 2 2 11 11 15 2 2 2 9 9 19 4 4 4 9 9 21 3 3 3 14 14 23 6 6 6 7 7 25 2 2 2 27 27 28 5 5 14 4 4 4 30 30 31 4 4 4 33 33 34 8 8 11 1 1 1 5 5 37 11 11 11 39 39 40 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 10 6 10 10 4 8 17 8 17 17 7 12 13 12 13 13 11 15 18 15 18 18 9 19 20 19 20 20 9 21 22 21 22 22 14 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 14 16 16 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 5 37 38 37 38 38 39 40 41 40 41 41 110.1676 106.784 109.306 113.0051 108.1726 109.3501 110.066 116.0552 109.7913 105.6619 112.2467 105.374 107.0092 109.5429 113.4799 108.4922 109.8325 107.4308 107.8652 112.5591 111.1569 108.1249 112.4376 105.8044 106.319 112.1866 110.0532 109.6319 109.8711 109.3986 105.4785 112.732 109.3889 109.6688 109.2994 109.8855 105.6172 111.9277 110.5339 109.5773 109.1984 109.6976 105.7155 110.809 109.7648 110.2752 109.7779 110.2525 105.8429 111.2097 111.0168 112.3137 107.2665 107.7895 106.9989 122.4963 116.695 120.7387 111.1479 111.4337 111.7041 107.5399 107.3775 107.4172 111.4317 111.2684 111.8761 107.234 107.2941 107.494 123.7944 114.7638 121.4417 104.7772 107.7103 109.0278 112.3327 112.9067 109.8006 112.1702 111.5894 111.1821 107.0104 107.4497 107.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 42 42 42 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 6 6 6 2 2 2 8 8 8 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 15 15 18 18 2 2 2 11 11 11 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 23 23 24 24 5 5 16 16 5 5 5 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 37 38 4 8 17 4 8 17 4 8 17 11 15 18 11 15 18 11 15 18 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 29 7 12 13 7 12 13 7 12 13 14 23 24 14 23 24 14 23 24 9 21 22 9 21 22 9 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 16 14 16 14 16 1 37 38 1 37 38 1 37 38 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 11 36 11 36 11 36 8 36 8 36 39 40 41 39 40 41 178.818 -61.3954 57.7012 166.8416 -64.5629 50.5097 50.0448 178.6403 -66.287 -72.8906 55.7049 170.7776 48.2027 175.3558 -68.3037 165.7486 -67.0984 49.2421 -74.383 52.77 169.1105 -53.7166 -176.3756 68.0398 -169.6308 67.7102 -47.8744 70.9515 -51.7075 -167.2921 -68.9879 50.3638 170.1139 49.8019 169.1537 -71.0962 168.4998 -72.1484 47.6017 -49.0874 74.0539 -166.0807 -176.4748 -53.3335 66.5319 67.4054 -169.4534 -49.5879 49.1665 -72.793 171.0909 179.8247 57.8653 -58.2508 -65.0453 172.9953 56.8791 51.9412 -69.8843 174.7197 -73.3311 164.8435 49.4474 169.6003 47.7749 -67.6212 -57.1405 -177.0743 62.7694 65.8416 -54.0922 -174.2485 -177.3619 62.7043 -57.452 -63.1501 177.2237 56.9656 178.5096 58.8834 -61.3747 60.1622 -59.464 -179.7221 -18.2303 164.7948 -144.699 38.3261 99.6539 -77.321 145.1913 28.5448 -96.2858 -87.5893 155.7642 30.9335 27.7471 -88.8995 146.2699 59.1069 -179.4797 -63.2485 -178.1311 -56.7177 59.5135 -62.7827 58.6307 174.8619 -58.2357 -179.6413 64.133 63.6404 -57.7653 -173.991 179.1071 57.7015 -58.5242 -17.3744 162.7418 105.3472 -74.5366 -139.2298 40.8864 1.6711 -178.4526 178.5266 -1.5972 143.4873 23.4223 -96.1696 -33.5443 -153.6093 86.7989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10478 LenP2D= 34980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00234 0.00240 0.00279 0.00403 0.00491 0.00513 0.00596 0.00831 0.01039 0.01182 0.01266 0.01693 0.02020 0.02126 0.03013 0.03255 0.03758 0.04036 0.04180 0.04529 0.04680 0.04743 0.04767 0.04966 0.05087 0.05103 0.05253 0.05300 0.05348 0.05451 0.05507 0.05526 0.05586 0.05593 0.05704 0.05881 0.06082 0.06150 0.06430 0.06971 0.07035 0.07243 0.07764 0.08008 0.08371 0.08523 0.08770 0.09426 0.10435 0.11001 0.11818 0.12930 0.13454 0.13631 0.14099 0.15161 0.15613 0.15757 0.15820 0.15960 0.15999 0.16000 0.16000 0.16001 0.16008 0.16022 0.16062 0.16092 0.16148 0.16532 0.17559 0.19517 0.19817 0.22519 0.22765 0.22916 0.25563 0.25956 0.26507 0.27222 0.27505 0.27996 0.28461 0.28638 0.28796 0.28954 0.29081 0.29415 0.31017 0.31232 0.31971 0.32520 0.32674 0.32712 0.32857 0.32886 0.32926 0.32933 0.33035 0.33100 0.33165 0.33265 0.33509 0.33595 0.34007 0.34083 0.34126 0.34217 0.34272 0.34345 0.34347 0.34459 0.34558 0.34953 0.35237 0.35611 0.38903 0.52415 0.54078 RFO step: Lambda=-4.15221821D-07. 1 2 3 0.00195497 0.00000195 0.00000000 0.00000142 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.79414 1.87161 2.98479 2.99143 2.95028 2.93779 2.98864 2.92409 2.10694 2.94559 2.93950 2.94280 2.90668 2.92393 2.10443 2.91559 2.09364 2.09973 2.91187 2.09964 2.09584 2.85858 2.09883 2.09346 2.09326 2.09309 2.08651 2.08156 2.09093 2.57376 2.87165 2.08406 2.09201 2.08747 2.08833 2.09176 2.09140 2.07886 2.09343 2.09798 2.08776 2.08917 2.09081 1.90463 1.85895 1.90130 1.97358 1.89704 1.90521 1.92536 2.05542 1.92551 1.81663 1.97342 1.81647 1.85413 1.90290 2.00786 1.89457 1.90929 1.87585 1.86889 1.97504 1.96145 1.86414 1.95719 1.87551 1.81875 1.98637 1.92244 1.89535 1.90698 1.88976 1.85827 1.97454 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-0.00117 0.00173 0.00268 0.00179 0.00275 0.00212 0.00308 0.00125 0.00105 0.00139 0.00145 0.00125 0.00159 0.00126 0.00106 0.00140 0.00114 0.00139 0.00158 0.00079 0.00104 0.00123 0.00106 0.00130 0.00149 0.00016 -0.00011 -0.00032 0.00007 -0.00020 -0.00041 0.00017 -0.00010 -0.00031 -0.00235 -0.00244 -0.00242 -0.00251 -0.00229 -0.00238 0.00053 0.00061 -0.00046 -0.00038 0.00181 0.00129 0.00144 0.00275 0.00223 0.00238 2.79428 1.87173 2.98498 2.99132 2.94983 2.93822 2.98864 2.92429 2.10697 2.94564 2.93971 2.94283 2.90661 2.92415 2.10442 2.91559 2.09362 2.09975 2.91192 2.09960 2.09584 2.85880 2.09875 2.09339 2.09312 2.09316 2.08647 2.08160 2.09107 2.57388 2.87181 2.08408 2.09208 2.08744 2.08833 2.09182 2.09146 2.07887 2.09352 2.09801 2.08773 2.08906 2.09090 1.90453 1.85937 1.90166 1.97313 1.89701 1.90503 1.92527 2.05512 1.92529 1.81682 1.97388 1.81686 1.85359 1.90358 2.00725 1.89482 1.90939 1.87533 1.86895 1.97531 1.96121 1.86436 1.95723 1.87546 1.81848 1.98592 1.92234 1.89556 1.90714 1.88992 1.85835 1.97476 1.89844 1.90194 1.89375 1.93003 1.86123 1.95333 1.93281 1.91717 1.91745 1.89804 1.84143 1.92699 1.91004 1.92662 1.91729 1.92731 1.85423 1.94104 1.96074 1.93014 1.88440 1.87821 1.86565 2.11755 2.06586 2.09881 1.97368 1.90760 1.95117 1.87141 1.88212 1.87357 1.95713 1.92184 1.94136 1.87389 1.88556 1.88109 2.17251 2.03863 2.07173 1.87060 1.90684 1.93103 1.92368 1.93929 1.89239 1.93006 1.93640 1.96112 1.90111 1.88682 1.84528 3.12129 -1.07769 1.00443 2.85321 -1.12853 0.85348 0.80958 3.11103 -1.19015 -1.33763 0.96382 2.94583 0.83877 3.07771 -1.22168 2.88549 -1.15876 0.82505 -1.29709 0.94184 2.92564 -0.88608 -3.03423 1.22008 -2.90565 1.22939 -0.79949 1.28951 -0.85864 -2.88751 -1.08937 1.02511 3.10801 0.97659 3.09107 -1.10921 3.05975 -1.10895 0.97395 -0.82398 1.32801 -2.86239 -3.10336 -0.95137 1.14142 1.17573 -2.95547 -0.86268 0.83823 -1.30774 2.94837 -3.10215 1.03506 -0.99201 -1.12019 3.01702 0.98995 0.90915 -1.19665 3.06382 -1.30005 2.87734 0.85462 2.95991 0.85412 -1.16860 -1.20800 2.99199 0.92025 0.94089 -1.14231 3.06914 2.96818 0.88498 -1.18675 -1.22905 2.96881 0.88462 2.99768 0.91235 -1.17183 0.94792 -1.13740 3.06160 -0.29221 2.89643 -2.53320 0.65544 1.76176 -1.33279 2.61156 0.53821 -1.55998 -1.42321 2.78662 0.68843 0.59979 -1.47357 2.71143 1.02129 3.13374 -1.11465 -3.10546 -0.99302 1.04178 -1.08802 1.02442 3.05921 -1.03036 -3.13848 1.10519 1.07809 -1.03002 -3.06955 3.11370 1.00559 -1.03394 -0.25300 2.86094 1.90165 -1.26759 -2.37420 0.73974 -0.02645 -3.13990 3.06722 -0.04624 3.08848 0.97697 -1.08464 -0.00659 -2.11809 2.10348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000023 0.009631 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011783e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 15 42 3 5 6 10 4 8 17 7 12 13 11 15 18 9 19 20 9 21 22 14 23 24 25 26 27 28 29 14 16 30 31 32 33 34 35 36 37 38 39 40 41 1.4786 0.9904 1.5795 1.583 1.5612 1.5546 1.5815 1.5474 1.1149 1.5587 1.5555 1.5573 1.5381 1.5473 1.1136 1.5429 1.1079 1.1111 1.5409 1.1111 1.1091 1.5127 1.1107 1.1078 1.1077 1.1076 1.1041 1.1015 1.1065 1.362 1.5196 1.1028 1.107 1.1046 1.1051 1.1069 1.1067 1.1001 1.1078 1.1102 1.1048 1.1055 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001 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 15 3 3 3 5 5 6 2 2 2 4 4 8 3 3 3 7 7 12 2 2 2 11 11 15 2 2 2 9 9 19 4 4 4 9 9 21 3 3 3 14 14 23 6 6 6 7 7 25 2 2 2 27 27 28 5 5 14 4 4 4 30 30 31 4 4 4 33 33 34 8 8 11 1 1 1 5 5 37 11 11 11 39 39 40 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 5 6 10 6 10 10 4 8 17 8 17 17 7 12 13 12 13 13 11 15 18 15 18 18 9 19 20 19 20 20 9 21 22 21 22 22 14 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 14 16 16 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 5 37 38 37 38 38 39 40 41 40 41 41 109.1272 106.5098 108.9364 113.078 108.6925 109.1605 110.315 117.7669 110.3235 104.0852 113.0689 104.0761 106.2339 109.0281 115.0422 108.5508 109.3941 107.478 107.0793 113.1617 112.3825 106.8074 112.1388 107.4588 104.2069 113.8108 110.148 108.5955 109.262 108.2751 106.4709 113.1329 108.7811 108.9839 108.5076 110.5766 106.6372 111.941 110.7222 109.8474 109.88 108.7299 105.501 110.424 109.4229 110.3975 109.841 110.4328 106.233 111.2373 112.3271 110.5897 107.9592 107.616 106.8901 121.3103 118.3886 120.2481 113.0964 109.2811 111.8033 107.2269 107.8264 107.35 112.1243 110.1165 111.2431 107.3709 108.029 107.7766 124.4841 116.7755 118.7221 107.1806 109.2416 110.6353 110.2226 111.1055 108.4431 110.5876 110.9513 112.3783 108.8983 108.1139 105.7244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 42 42 42 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 6 6 6 2 2 2 8 8 8 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 15 15 18 18 2 2 2 11 11 11 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 23 23 24 24 5 5 16 16 5 5 5 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 5 37 38 4 8 17 4 8 17 4 8 17 11 15 18 11 15 18 11 15 18 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 29 7 12 13 7 12 13 7 12 13 14 23 24 14 23 24 14 23 24 9 21 22 9 21 22 9 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 16 14 16 14 16 1 37 38 1 37 38 1 37 38 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 11 36 11 36 11 36 8 36 8 36 39 40 41 39 40 178.886 -61.6984 57.6092 163.4806 -64.6656 48.9307 46.41 178.2638 -68.1399 -76.6254 55.2284 168.8247 48.1661 176.4431 -69.8752 165.3987 -66.3243 47.3574 -74.2323 54.0447 167.7264 -50.6993 -173.7914 69.9714 -166.3731 70.5348 -45.7024 73.9751 -49.1171 -165.3543 -62.2731 58.8726 178.1998 56.0903 177.236 -63.4368 175.4586 -63.3956 55.9316 -47.3112 75.9756 -164.1091 -177.9184 -54.6316 65.2837 67.2437 -169.4695 -49.5542 47.924 -75.0567 168.8176 -177.8312 59.188 -56.9376 -64.2946 172.7247 56.599 52.164 -68.4915 175.6092 -74.4268 164.9177 49.0184 169.6425 48.9871 -66.9122 -69.1419 171.4989 52.7996 53.9498 -65.4093 175.8914 170.1341 50.775 -67.9243 -70.3774 170.1416 50.7202 171.8339 52.3529 -67.0685 54.3859 -65.095 175.4835 -16.8414 165.7993 -145.2445 37.3962 100.8198 -76.5394 149.5602 30.7769 -89.4598 -81.627 159.5896 39.353 34.2932 -84.4902 155.2732 58.4505 179.4703 -63.9555 -177.9749 -56.9551 59.6192 -62.3996 58.6202 175.1945 -59.0444 -179.815 63.3409 61.7663 -59.0043 -175.8484 178.3923 57.6217 -59.2224 -14.361 164.0596 109.0955 -72.4839 -135.9001 42.5206 -1.546 -179.9382 175.7646 -2.6275 176.8535 55.9026 -62.2276 -0.5348 -121.4857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689526 0.000000 4.828315 1.561282 0.000000 6.183498 2.648678 1.561043 0.000000 2.366590 1.572504 2.515606 3.954827 0.000000 3.937731 1.550119 2.537864 3.014360 2.529051 0.000000 6.244745 3.011580 2.542775 1.551824 4.354728 2.519296 0.000000 5.298898 2.537945 1.540906 2.575385 2.988399 3.901298 3.928189 0.000000 5.464748 2.556659 2.949527 2.565999 3.906631 1.530360 1.530080 4.377082 0.000000 4.338502 1.536535 2.583339 3.302720 2.536705 2.529471 3.801603 2.998823 3.131488 0.000000 3.152300 2.568316 2.861469 4.407665 1.515083 3.882796 5.229218 2.504755 5.081858 3.171447 0.000000 7.007764 3.323757 2.591416 1.537996 4.758534 3.837334 2.528451 3.036997 3.164646 3.252419 5.079470 0.000000 7.206689 3.952099 2.523520 1.548511 4.981863 4.333436 2.499142 3.077136 3.882245 4.734712 5.161008 2.494909 0.000000 4.474192 2.885808 2.517496 3.907599 2.505720 4.351540 5.059285 1.496891 5.238261 3.347813 1.341419 4.438355 4.426854 0.000000 1.449040 2.565655 3.900191 5.197909 1.537663 3.065737 5.371197 4.353978 4.525560 2.931584 2.537372 5.809543 6.385892 3.727194 0.000000 3.008987 3.929607 4.344296 5.897701 2.564834 5.093004 6.665648 3.879265 6.423314 4.393445 1.497932 6.558080 6.576883 2.469264 2.920066 0.000000 4.686175 2.155357 1.123058 2.151209 2.596329 2.772556 2.783665 2.155944 3.335919 3.502141 2.960790 3.503523 2.605687 2.778568 4.072068 4.303002 0.000000 2.323128 2.201614 2.799038 4.166492 1.127487 2.654980 4.363534 3.491891 4.049203 3.495328 2.120658 5.255449 4.987024 3.055259 2.147072 2.925072 2.407855 0.000000 3.627046 2.191449 3.505432 4.034768 2.826660 1.106188 3.479139 4.717930 2.171746 2.709066 4.283150 4.644788 5.414767 4.966623 2.762010 5.298273 3.784283 3.057401 0.000000 3.773567 2.187079 2.838254 3.402997 2.655301 1.107594 2.780771 4.247098 2.166732 3.479730 4.013790 4.535025 4.436190 4.572701 3.293950 5.108592 2.611495 2.293999 1.761924 0.000000 6.200189 3.418940 2.856411 2.185038 4.476851 2.786154 1.107060 4.286335 2.164810 4.520780 5.370110 3.472664 2.622827 5.281333 5.558514 6.726280 2.639129 4.202198 3.779192 2.588659 0.000000 7.308780 4.022879 3.504235 2.187322 5.430790 3.478656 1.105268 4.745911 2.170996 4.588456 6.269058 2.683202 2.792168 5.998748 6.397832 7.726008 3.795617 5.468069 4.318740 3.779786 1.762386 0.000000 5.858048 2.894952 2.192195 2.815425 3.580255 4.278466 4.225046 1.109799 4.568929 2.770141 3.124271 2.668270 3.479908 2.136565 4.725507 4.432859 3.090435 4.299863 4.987774 4.855028 4.818850 4.896002 0.000000 6.170553 3.498995 2.179430 2.803286 3.910064 4.707250 4.248049 1.109134 5.015532 4.060856 3.308206 3.328452 2.700526 2.142442 5.352696 4.546007 2.457919 4.203750 5.625066 4.912093 4.476486 4.949352 1.768799 0.000000 5.911800 3.512131 3.967847 3.519343 4.691758 2.170825 2.170748 5.441766 1.106777 4.097426 5.985580 4.127383 4.661484 6.250408 5.131550 7.250681 4.177713 4.679613 2.485791 2.491525 2.484068 2.491787 5.673601 6.040090 0.000000 5.902250 2.835941 3.344205 2.853794 4.306560 2.177267 2.176732 4.549742 1.106671 2.824667 5.385577 2.874906 4.291297 5.464998 4.773065 6.735770 4.012189 4.699577 2.511484 3.087993 3.085687 2.504272 4.470572 5.262796 1.765910 0.000000 4.494044 2.186446 2.919610 3.827008 2.703854 3.486426 4.633185 2.745553 4.162489 1.095963 2.795320 3.655806 5.086228 2.820929 3.111137 3.892449 3.841761 3.783127 3.680096 4.316479 5.318016 5.420577 2.345014 3.820648 5.164371 3.860031 0.000000 5.391236 2.187983 2.774380 2.946507 3.502648 2.885655 3.452992 3.229782 2.912932 1.101206 4.074454 2.468714 4.410010 3.970536 4.000748 5.380545 3.822781 4.355402 3.181993 3.916890 4.368053 4.023487 2.763712 4.153724 3.900193 2.313675 1.769247 0.000000 4.117983 2.197512 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5.521877 7.315779 8.311423 5.024915 5.377791 7.604079 7.071697 4.025014 5.568325 4.473459 7.127282 8.293090 7.003372 7.375940 8.448312 7.234298 3.449466 3.819804 2.317814 1.790193 1.763333 0.000000 0.990413 4.550096 5.803379 7.151994 3.306819 4.730788 7.130217 6.248601 6.248951 4.986428 4.012105 7.980849 8.205179 5.361171 2.031464 3.686330 5.682822 3.353042 4.266634 4.594447 7.047430 8.182858 6.759278 7.133816 6.601443 6.646663 5.210251 6.002322 4.463942 7.673666 8.984303 8.215135 8.613868 9.106117 7.941103 6.038127 2.396369 2.393482 4.726511 3.399674 3.196919 0.000000 0.8614530 0.3909109 0.3176669 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10455 LenP2D= 34750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.11D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.028194916155 -661.145282099031 -0.117087182875 -661.456884911939 -0.311602812908 -661.462766963247 -0.005882051308 -661.466833930942 -0.004066967695 -661.466948566105 -0.000114635163 -661.466963355679 -0.000014789574 -661.466965718289 -0.000002362610 -661.467400012389 -0.000434294099 -661.467401051131 -0.000001038742 -661.467401056941 -0.000000005810 -661.467401095775 -0.000000038834 -661.467401100454 -0.000000004679 -661.467401101299 -0.000000000845 -661.467401101379 -0.000000000079 -661.467401101395 -0.000000000016 -661.467401101 16 6.585279760605e+02 -4.050162754121e+03 1.473886496831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10793524e-02 4.49704246e-01 -4.90243226e-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 8 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 0.007218940 -0.002118203 0.019585478 0.006772810 0.003900915 0.010466918 0.000565630 -0.002101377 0.002417428 -0.006007924 -0.000862664 0.008538550 -0.011792594 0.003195509 -0.000263308 0.001177143 0.002025653 -0.000246661 -0.002748231 0.000209348 0.000673126 -0.007157028 -0.002178865 0.000821826 -0.002887121 0.008230025 -0.000230500 -0.005926018 -0.003864011 -0.005763598 0.008882125 0.004166280 0.004558524 0.001716462 0.003636236 -0.005337329 0.001131765 -0.000721437 -0.002975640 -0.013494688 -0.009049207 -0.003166661 -0.000266103 0.001831610 0.003287992 0.013415438 -0.000055620 0.006877444 -0.000381024 0.000550647 -0.005206294 0.000266752 0.003910943 -0.009387600 -0.000514752 0.001066383 -0.001096999 -0.000910942 -0.001668727 0.002170067 0.002391288 -0.000243118 0.001985413 -0.002710833 -0.001061229 -0.001077514 -0.001137659 -0.000359428 0.000066253 0.001567851 0.000048898 -0.001087970 -0.000310420 0.000814782 0.000334338 -0.000199063 0.000303001 -0.000662657 0.002872511 -0.004431055 -0.002468107 0.007183262 0.002599903 -0.002342855 0.004678337 0.007310938 -0.000974265 -0.007388398 -0.002121110 -0.000976847 -0.008049489 0.001236542 0.001915024 0.000781428 -0.006052254 -0.002483079 -0.000035546 -0.006235144 -0.002345590 -0.008043825 0.002126151 -0.000776707 0.003430290 0.001653415 0.007596399 0.007436324 -0.006127045 -0.000276624 -0.003805895 -0.001774411 -0.004203886 -0.002883280 -0.002551803 -0.006590522 -0.000323817 -0.006413205 -0.000447932 -0.000911605 0.000254531 -0.001273091 0.005033046 0.000456208 -0.006090985 0.011364851 0.010461996 -0.003541563 0.019585478 0.004915198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -661.479356798594 -661.479456129132 -0.000099330538 -661.479456101668 0.000000027464 -661.479760878200 -0.000304776531 -661.479760913068 -0.000000034869 -661.479761279967 -0.000000366899 -661.479761982547 -0.000000702579 -661.479761987047 -0.000000004501 -661.479761987491 -0.000000000444 -661.479761987536 -0.000000000045 -661.479761987521 0.000000000015 -661.479761988 11 6.578376119259e+02 -4.018708910251e+03 1.458558209106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 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 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 -18.754284 -9.937034 -9.904952 -9.903981 -9.894991 -9.891369 -9.889679 -9.883159 -9.882093 -9.881764 -9.880680 -9.877172 -9.873881 -9.873855 -9.872166 -9.869832 -0.918651 -0.771284 -0.731778 -0.704959 -0.676494 -0.666882 -0.626944 -0.609050 -0.600135 -0.593680 -0.579248 -0.534314 -0.519887 -0.488198 -0.457541 -0.455324 -0.437719 -0.414088 -0.407592 -0.404477 -0.392866 -0.378561 -0.369484 -0.363209 -0.359221 -0.350795 -0.346258 -0.339738 -0.337516 -0.332673 -0.324233 -0.318026 -0.309096 -0.303164 -0.296508 -0.290442 -0.290131 -0.283581 -0.275818 -0.272802 -0.270401 -0.255677 -0.234669 -0.231914 -0.212083 -0.187317 0.002618 0.037939 0.071919 0.090513 0.096412 0.096827 0.104802 0.111053 0.114367 0.115932 0.120890 0.124966 0.129159 0.135728 0.140873 0.144693 0.147511 0.152557 0.157453 0.163625 0.168702 0.172664 0.176140 0.177239 0.180562 0.186275 0.188483 0.197405 0.199258 0.206302 0.207393 0.220214 0.221474 0.227513 0.237541 0.240514 0.249371 0.253200 0.261586 0.269285 0.274550 0.279903 0.285613 0.292420 0.299700 0.316291 0.322054 0.330709 0.335446 0.338933 0.348606 0.357051 0.362721 0.365314 0.374162 0.379990 0.397654 0.401458 0.412177 0.416437 0.419577 0.429178 0.434222 0.443906 0.461317 0.470400 0.481048 0.487895 0.496697 0.503086 0.509312 0.512864 0.537353 0.541220 0.548572 0.566039 0.585566 0.593046 0.597519 0.613931 0.632326 0.643223 0.655452 0.672669 0.701258 0.705387 0.749546 0.803809 0.824318 0.845068 0.854677 0.866745 0.889149 0.913016 0.922749 0.927984 0.969902 0.977073 0.989603 0.994505 1.000974 1.016626 1.033147 1.043474 1.072204 1.083020 1.089703 1.094769 1.103892 1.118252 1.123479 1.133206 1.153831 1.160326 1.168337 1.179527 1.192124 1.199134 1.211712 1.241308 1.267813 1.277474 1.299058 1.305315 1.321658 1.327007 1.348533 1.400514 1.424943 1.476017 1.478796 1.519147 1.551991 1.706257 22.416282 22.544765 22.585054 22.600024 22.619819 22.645170 22.654974 22.667536 22.688317 22.698878 22.710159 22.734589 22.744960 22.764524 22.773389 41.503632 29.118861 15.959031 15.959848 15.960414 15.956521 15.956475 15.957972 15.957554 15.956067 15.956908 15.957151 15.955290 15.955776 15.956287 15.955347 15.955919 2.543007 1.291020 1.374098 1.378198 1.421269 1.467583 1.464623 1.333956 1.379914 1.405819 1.443993 1.388017 1.397040 1.377238 1.430362 1.239745 1.185773 1.052594 1.085831 0.938917 1.064237 1.004817 1.130743 1.109313 1.091677 1.267319 1.077324 1.092987 1.039999 1.074823 1.196287 1.107328 1.165646 1.220741 1.274482 1.416441 1.262324 1.428454 1.259030 1.304566 1.647669 1.266966 1.522830 1.486583 2.135793 1.196011 1.390981 1.417932 1.186924 1.120431 1.113382 1.263466 1.154260 1.091591 1.100316 1.208094 1.226120 1.099068 1.168197 1.154367 1.266954 1.205511 1.161559 0.974018 1.289119 1.254041 1.247459 1.117220 1.188542 1.014899 1.244968 0.995233 1.060361 1.327171 1.246629 1.288883 1.201202 1.387216 1.415191 1.407372 1.306192 1.409766 1.365897 1.460458 1.658033 1.704071 1.366577 1.670701 1.531179 1.236037 1.296724 1.619843 1.571695 1.416910 1.681552 1.541403 1.858961 1.749431 1.695709 1.917833 1.720054 1.992228 2.082984 2.126127 2.001810 2.005539 2.214493 1.745299 2.547433 2.232089 1.680337 2.262685 1.788992 2.073787 2.024106 1.954902 2.108192 1.731492 2.562653 2.211869 1.976070 2.007869 2.205978 2.232570 2.121582 2.283769 1.811128 1.949684 2.128015 2.358309 2.257711 2.202430 1.983862 2.302157 2.612199 2.236546 2.408798 2.942521 3.114292 2.837614 3.091307 2.935407 3.113927 2.980504 2.978825 2.788129 2.988742 2.906628 3.102295 3.096618 2.640633 2.730241 2.670472 2.962935 2.661965 2.688720 2.765357 2.894566 2.622169 2.786836 2.693411 2.793057 2.706810 2.759445 2.682434 2.758179 2.738439 2.754399 2.719331 2.826459 2.824000 2.818467 2.746913 2.904809 2.978969 3.164860 2.914862 3.204044 3.220244 4.720602 57.414398 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0.89026 0.76335 -0.12868 -0.15000 0.17754 1.17425 0.81422 0.72199 0.72491 0.90540 0.91865 0.88121 0.22262 0.25232 0.16114 1.17428 0.81421 0.72417 0.72419 0.90533 0.89779 0.89533 0.23060 0.19660 0.21607 1.17441 0.81404 0.74261 0.55831 0.88908 0.91932 0.78689 0.13205 0.14922 0.26153 1.17442 0.81410 0.73951 0.66594 0.81464 0.93785 0.82192 0.12192 0.22426 0.13245 1.17421 0.81428 0.72370 0.74192 0.87946 0.92239 0.92466 0.17088 0.21319 0.25777 0.51520 0.28933 0.50855 0.26229 0.51717 0.29452 0.51369 0.28887 0.51373 0.29542 0.51481 0.29060 0.51242 0.26952 0.51417 0.26594 0.51441 0.28937 0.51591 0.27826 0.51150 0.24273 0.51570 0.26384 0.51409 0.27246 0.51587 0.26912 0.51136 0.28027 0.51304 0.26449 0.51286 0.27120 0.51121 0.27752 0.51187 0.27391 0.51709 0.27449 0.51955 0.27430 0.51674 0.27822 0.51210 0.27568 0.50701 0.24746 0.51119 0.27497 0.49138 0.17076 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 O 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 -0.453392 0.322140 -0.085283 0.337568 -0.178617 -0.479373 -0.439523 -0.549830 -0.449552 -0.825889 0.422096 -0.776729 -0.778564 -0.427457 -0.447005 -0.822440 0.195475 0.229162 0.188309 0.197441 0.190843 0.194589 0.218058 0.219891 0.196225 0.205827 0.245767 0.220469 0.213458 0.215016 0.208372 0.222467 0.215933 0.211263 0.214219 0.208417 0.206145 0.205036 0.212223 0.245535 0.213848 0.337863 0.00000 -3.71966749e-02 4.60696034e-01 -4.60924879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0945 1.1710 -1.1716 1.6591 -97.0456 -96.8560 -103.7074 5.1065 -4.7297 -1.4722 2.1574 2.3470 -4.5044 5.1065 -4.7297 -1.4722 43.9965 2.8976 6.8550 24.2392 25.2060 -14.0955 -0.2674 -1.0953 -3.3977 -6.7611 -3067.5780 -1323.1365 -569.5508 104.8924 -48.7010 21.5888 1.3130 -7.3752 -7.6663 -694.5439 -668.9010 -335.4981 -16.5620 -5.7061 -15.3808 0 -661.479762 3.909E-9 3.905E-5 1.6039745,1.7449584,-3.3489329,3.7965272,-3.5163922,-1.0945545 C01 [X(C15H26O1)] -0.0371967 0.460696 -0.4609249 @ 0.000020082 -0.000058629 0.000062609 -0.000000219 0.000083766 0.000157375 -0.000095060 -0.000033284 -0.000025740 0.000084298 0.000062100 0.000081265 -0.000017112 -0.000015970 -0.000003510 0.000043532 -0.000047096 -0.000011167 -0.000022901 0.000009631 0.000010601 -0.000049633 -0.000049146 -0.000004757 -0.000004968 0.000027155 0.000041712 -0.000050270 -0.000012259 -0.000091189 -0.000053961 0.000001502 -0.000071519 0.000015502 -0.000037125 -0.000060436 -0.000024686 0.000011953 0.000003747 -0.000010189 -0.000059421 -0.000029635 -0.000016302 0.000033051 -0.000016857 0.000036518 -0.000021638 0.000212035 0.000023020 -0.000040565 -0.000004020 0.000041904 -0.000000333 -0.000005174 0.000017742 -0.000002511 -0.000001604 0.000007012 -0.000004949 0.000007097 0.000003355 -0.000010627 -0.000013047 -0.000009551 -0.000008133 -0.000005372 0.000036583 -0.000001897 -0.000001836 -0.000008968 0.000021149 -0.000030540 0.000015059 -0.000019177 -0.000006387 -0.000001635 -0.000002660 -0.000021983 0.000008431 0.000007157 0.000017582 -0.000022207 0.000004076 -0.000002052 0.000025694 0.000016868 -0.000004287 0.000004343 0.000031507 0.000017992 -0.000017665 0.000001479 -0.000012524 0.000001718 0.000003592 0.000006949 -0.000021452 -0.000003226 -0.000001537 -0.000017562 0.000004834 -0.000004433 0.000022736 0.000005322 0.000016518 0.000037856 0.000004614 0.000030806 -0.000023549 0.000013351 -0.000024398 -0.000009643 0.000023656 -0.000020413 -0.000008195 0.000014582 -0.000062543 -0.000025253 0.000005594 -0.000047137 0.000029192 0.000025842 -0.000060381 0.000036406 0.000015868 -0.000021810 196.15989999999994 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298071 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27035.inp" -scrdir="/scratch/" chk=000298071-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 000298071 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000076 0.025559 0.006972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.685519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.8333276450 212 488 212 62 62 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 42 42 42 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 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794079 0.000000 4.927301 1.579485 0.000000 6.315775 2.706192 1.581519 0.000000 2.435542 1.582997 2.534113 3.998230 0.000000 4.090577 1.561220 2.555906 3.042730 2.554879 0.000000 6.367471 3.052179 2.557015 1.558740 4.373114 2.532595 0.000000 5.376648 2.566483 1.547365 2.610238 3.018710 3.931016 3.957219 0.000000 5.632659 2.600529 2.970705 2.586741 3.949532 1.542864 1.540894 4.416811 0.000000 4.436788 1.554611 2.614690 3.411356 2.556978 2.557244 3.905054 3.035884 3.225062 0.000000 3.164131 2.605226 2.896451 4.470851 1.538150 3.932152 5.270430 2.544830 5.149908 3.210642 0.000000 7.227405 3.440948 2.646408 1.555518 4.883157 3.897934 2.541571 3.129124 3.198464 3.444396 5.233435 0.000000 7.294357 4.001720 2.548206 1.557262 5.001599 4.364074 2.512530 3.106230 3.909165 4.838674 5.192817 2.503510 0.000000 4.510984 2.908452 2.536098 3.953690 2.529472 4.387778 5.092476 1.512697 5.288555 3.362023 1.361974 4.557425 4.456291 0.000000 1.478595 2.601018 3.941439 5.278331 1.547275 3.110815 5.424169 4.409872 4.605837 2.988582 2.560026 5.990732 6.435382 3.761889 0.000000 3.001817 3.998900 4.398430 5.976403 2.626356 5.179706 6.724628 3.930200 6.524459 4.468548 1.519611 6.738872 6.607334 2.499873 2.980568 0.000000 4.740473 2.143602 1.114946 2.145232 2.570898 2.778241 2.771624 2.145239 3.338608 3.507451 2.948355 3.529626 2.606015 2.772878 4.058968 4.306002 0.000000 2.395141 2.183004 2.803482 4.165548 1.113618 2.640700 4.324045 3.519008 4.033778 3.490812 2.152642 5.321582 4.968667 3.098910 2.116594 2.997886 2.384775 0.000000 3.832226 2.203731 3.525976 4.062601 2.879963 1.107906 3.490132 4.754043 2.176160 2.717621 4.355680 4.705510 5.446210 5.016333 2.843994 5.422621 3.797602 3.076179 0.000000 3.887725 2.185950 2.856419 3.418259 2.649939 1.111132 2.772502 4.270240 2.165687 3.497698 4.034522 4.580378 4.449907 4.597711 3.286874 5.158375 2.621464 2.255031 1.777676 0.000000 6.244414 3.412881 2.846689 2.186171 4.429445 2.770180 1.111082 4.283155 2.166974 4.576313 5.343675 3.487024 2.635600 5.266698 5.531569 6.706124 2.602416 4.100266 3.765015 2.545156 0.000000 7.446992 4.078245 3.520218 2.187338 5.461912 3.502348 1.109072 4.779820 2.192182 4.723664 6.321665 2.677452 2.789862 6.039285 6.473508 7.795632 3.780931 5.431929 4.341448 3.775483 1.780496 0.000000 5.972402 2.945209 2.200927 2.863861 3.640182 4.323985 4.276717 1.110651 4.629849 2.837786 3.194057 2.785186 3.520472 2.159728 4.827870 4.520050 3.082681 4.343091 5.038370 4.892179 4.840117 4.958699 0.000000 6.217969 3.524046 2.187596 2.831331 3.920878 4.732847 4.271951 1.107813 5.049886 4.105457 3.319623 3.402798 2.726720 2.142829 5.386351 4.556165 2.449417 4.213073 5.656318 4.928769 4.473340 4.974197 1.765915 0.000000 6.068541 3.546106 3.988411 3.538985 4.719933 2.178090 2.181744 5.478669 1.107704 4.183370 6.039613 4.155166 4.686313 6.293478 5.191761 7.336522 4.180162 4.646835 2.485356 2.482474 2.493179 2.515097 5.734469 6.071550 0.000000 6.105631 2.892277 3.361526 2.871969 4.377337 2.190537 2.189253 4.595164 1.107615 2.945364 5.482795 2.907802 4.318481 5.530140 4.900922 6.875714 4.011227 4.707037 2.517460 3.091965 3.093287 2.534295 4.540070 5.302273 1.771939 0.000000 4.653727 2.208951 2.898788 3.860882 2.774767 3.527015 4.679765 2.717855 4.228389 1.104134 2.865660 3.768283 5.109515 2.811746 3.261198 4.018919 3.809424 3.827404 3.737940 4.348508 5.324166 5.490397 2.330595 3.792929 5.234412 3.947281 0.000000 5.471337 2.220638 2.887631 3.147840 3.539926 2.858562 3.597480 3.387366 2.963018 1.101516 4.177295 2.765684 4.633859 4.086318 4.028670 5.504786 3.905206 4.363043 3.079687 3.908092 4.475964 4.205322 2.959813 4.337022 3.928645 2.361899 1.783948 0.000000 4.111370 2.202486 3.572291 4.374086 2.826903 2.774238 4.599938 4.060255 3.596540 1.106472 3.675457 4.414352 5.844672 4.136050 2.645928 4.689674 4.328816 3.755271 2.471761 3.714581 5.224665 5.404690 3.893600 5.149983 4.362680 3.268584 1.784054 1.773649 0.000000 7.019920 3.285495 3.018239 2.231992 4.818157 3.610882 2.777424 3.609149 2.876883 2.920724 5.344783 1.102839 3.492985 4.862875 5.683058 6.822726 4.002465 5.378878 4.204808 4.491419 3.846347 2.930062 3.136627 4.144491 3.808887 2.243236 3.396044 2.004441 3.737066 0.000000 8.227623 4.444156 3.580124 2.186875 5.904871 4.673006 2.814624 4.092035 3.683043 4.492352 6.285402 1.107043 2.645266 5.568370 7.019264 7.794482 4.310076 6.249115 5.484559 5.282574 3.726776 2.499084 3.770816 4.163156 4.457185 3.383263 4.855765 3.721368 5.406208 1.779030 0.000000 7.449097 3.784671 2.876186 2.217272 5.050845 4.594815 3.519823 2.765459 4.154078 3.602375 5.080739 1.104644 2.827001 4.185520 6.200282 6.524394 3.813453 5.603048 5.379435 5.277085 4.360397 3.734190 2.148727 2.937500 5.170873 3.838624 3.591859 3.028439 4.643685 1.783924 1.781889 0.000000 7.689992 4.441530 2.898059 2.223188 5.330320 5.107471 3.497605 2.867999 4.780787 5.096171 5.210738 2.718918 1.105098 4.231826 6.805987 6.566635 3.077641 5.419498 6.162240 5.268496 3.708196 3.759605 3.155765 2.196732 5.651202 5.050958 5.134807 4.909059 6.171710 3.791191 2.895748 2.593437 0.000000 8.218172 4.841882 3.515419 2.199094 5.963884 4.960728 2.681872 4.154042 4.186848 5.595164 6.263800 2.779335 1.106910 5.544990 7.338196 7.694217 3.592509 5.899914 6.012116 5.056097 2.831339 2.503018 4.430075 3.768760 4.799989 4.538486 5.955294 5.221616 6.564195 3.748261 2.460355 3.257277 1.782389 0.000000 6.996176 4.144725 2.722548 2.213324 4.869626 4.417771 2.822568 3.367006 4.187611 5.258558 5.064558 3.487942 1.106723 4.465454 6.341350 6.372630 2.303125 4.605491 5.525615 4.228362 2.491897 3.266014 4.062886 2.919233 4.856583 4.826990 5.549265 5.247111 6.204524 4.386602 3.704649 3.817889 1.789730 1.788326 0.000000 5.231531 3.999733 3.524952 4.818846 3.525509 5.487806 6.068694 2.235573 6.355474 4.301017 2.122548 5.303014 5.104482 1.100088 4.620508 2.679327 3.704633 4.043092 6.099649 5.673622 6.228527 6.965902 2.670360 2.476883 7.373186 6.559774 3.572999 4.981170 5.047313 5.679456 6.264375 4.750113 4.673417 6.185776 5.105532 0.000000 2.119683 2.650396 4.169189 5.268545 2.192320 2.643988 5.140360 4.917291 4.066805 2.926515 3.490843 5.914006 6.561580 4.556425 1.107796 4.079665 4.361107 2.624118 2.032277 2.944709 5.308411 6.120667 5.247261 5.921651 4.500469 4.311266 3.513794 3.802302 2.336489 5.460525 6.877160 6.285959 7.063302 7.350859 6.531683 5.502826 0.000000 2.139117 3.112607 4.418209 5.772035 2.205385 3.886579 6.102724 4.578254 5.274051 2.982392 2.684164 6.255540 6.965823 3.792063 1.110206 2.884322 4.721881 3.033049 3.567358 4.256739 6.348733 7.115581 4.798492 5.606085 5.944145 5.370402 2.959820 4.043304 2.518527 5.875707 7.328429 6.314560 7.202467 7.894922 6.986743 4.501323 1.799429 0.000000 4.087388 4.768259 4.901874 6.434397 3.558375 6.069603 7.363714 4.108611 7.319324 5.142469 2.170368 7.115463 6.894151 2.598109 4.044944 1.104796 4.828996 3.929199 6.397551 6.071652 7.361349 8.397833 4.638830 4.550954 8.194551 7.631976 4.513253 6.110135 5.477366 7.297303 8.149655 6.744617 6.681961 7.999424 6.675638 2.300389 5.135484 3.827589 0.000000 2.688035 4.403977 4.798514 6.361796 2.886724 5.346957 6.943322 4.564209 6.755066 5.138875 2.175517 7.316990 6.904535 3.237950 3.164539 1.105539 4.461061 2.851919 5.582484 5.100668 6.754271 8.039695 5.312235 5.093824 7.456126 7.254590 4.868743 6.184600 5.304788 7.441342 8.334020 7.213394 6.967103 7.973862 6.502880 3.472760 4.227039 3.354320 1.798329 0.000000 2.769472 4.311327 5.016101 6.575835 2.954326 5.427061 7.244428 4.614637 6.827316 4.493269 2.193985 7.203775 7.383911 3.247980 2.742749 1.106408 5.067412 3.499470 5.454120 5.521877 7.315779 8.311422 5.024915 5.377791 7.604079 7.071697 4.025013 5.568325 4.473459 7.127282 8.293089 7.003372 7.375939 8.448312 7.234298 3.449465 3.819804 2.317814 1.790193 1.763333 0.000000 0.990413 4.550096 5.803379 7.151994 3.306819 4.730788 7.130217 6.248601 6.248950 4.986428 4.012105 7.980848 8.205179 5.361171 2.031463 3.686331 5.682822 3.353041 4.266633 4.594447 7.047430 8.182858 6.759278 7.133816 6.601443 6.646662 5.210251 6.002322 4.463942 7.673666 8.984303 8.215134 8.613868 9.106117 7.941103 6.038128 2.396368 2.393482 4.726512 3.399674 3.196920 0.000000 C15H26O 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 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,10,9,14,8,7,6,15,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:42OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s6s7;s2;s5;s4;s4;s8s11;s1s5;s11;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8614530 0.3909109 0.3176669 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= 11026 NPrTT= 54370 LenC2= 10455 LenP2D= 34750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.11D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.060514570693 -661.170672822088 -0.110158251396 -661.469345478958 -0.298672656870 -661.475025220659 -0.005679741701 -661.479698896507 -0.004673675849 -661.479834574867 -0.000135678360 -661.479846557787 -0.000011982920 -661.479841180175 0.000005377612 -661.479840516910 0.000000663265 -661.479841962113 -0.000001445202 -661.479842202843 -0.000000240730 -661.479842211775 -0.000000008932 -661.479842212063 -0.000000000288 -661.479842212081 -0.000000000018 -661.479842212093 -0.000000000012 -661.479842212 15 6.578372725945e+02 -4.018708301177e+03 1.458557858725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738097. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.80D+02 6.32D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 3.18D+01 2.56D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 5.43D-02 2.76D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 9.32D-06 2.16D-04. 51 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 6.04D-10 1.67D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 3.12D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.026 -6.477 158.466 -1.515 0.888 128.785 281.190 -25.634 266.102 -11.457 7.440 232.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3652.200S 2018-04-21T00:42:37.000+02:00 -18.75429 -9.93704 -9.90497 -9.90398 -9.89501 -9.89138 -9.88969 -9.88316 -9.88210 -9.88177 -9.88068 -9.87718 -9.87388 -9.87385 -9.87217 -9.86984 -0.91865 -0.77129 -0.73178 -0.70497 -0.67650 -0.66689 -0.62695 -0.60905 -0.60014 -0.59368 -0.57925 -0.53432 -0.51989 -0.48820 -0.45754 -0.45533 -0.43773 -0.41409 -0.40760 -0.40448 -0.39287 -0.37856 -0.36949 -0.36321 -0.35922 -0.35080 -0.34626 -0.33974 -0.33752 -0.33267 -0.32424 -0.31802 -0.30910 -0.30317 -0.29651 -0.29044 -0.29013 -0.28358 -0.27582 -0.27280 -0.27040 -0.25568 -0.23467 -0.23192 -0.21208 -0.18732 0.00261 0.03793 0.07192 0.09051 0.09642 0.09683 0.10480 0.11105 0.11437 0.11593 0.12089 0.12496 0.12916 0.13573 0.14087 0.14469 0.14750 0.15257 0.15745 0.16363 0.16870 0.17266 0.17614 0.17724 0.18056 0.18628 0.18849 0.19740 0.19926 0.20630 0.20739 0.22022 0.22147 0.22751 0.23754 0.24051 0.24937 0.25320 0.26158 0.26928 0.27455 0.27990 0.28561 0.29241 0.29970 0.31629 0.32205 0.33070 0.33545 0.33893 0.34861 0.35705 0.36272 0.36531 0.37416 0.37999 0.39765 0.40146 0.41217 0.41644 0.41957 0.42917 0.43422 0.44390 0.46132 0.47039 0.48103 0.48788 0.49670 0.50308 0.50931 0.51287 0.53735 0.54120 0.54857 0.56603 0.58555 0.59303 0.59751 0.61393 0.63232 0.64321 0.65546 0.67266 0.70122 0.70538 0.74954 0.80379 0.82432 0.84507 0.85466 0.86675 0.88915 0.91301 0.92275 0.92798 0.96990 0.97707 0.98960 0.99449 1.00097 1.01662 1.03314 1.04347 1.07221 1.08302 1.08970 1.09476 1.10389 1.11825 1.12347 1.13320 1.15383 1.16032 1.16834 1.17951 1.19212 1.19913 1.21171 1.24130 1.26781 1.27747 1.29906 1.30531 1.32165 1.32701 1.34854 1.40051 1.42494 1.47600 1.47880 1.51915 1.55199 1.70626 22.41627 22.54476 22.58504 22.60002 22.61982 22.64517 22.65497 22.66753 22.68831 22.69888 22.71016 22.73458 22.74496 22.76451 22.77338 41.50363 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 O 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 -0.453351 0.321849 -0.085117 0.337363 -0.179009 -0.479327 -0.439406 -0.549779 -0.449367 -0.825795 0.422034 -0.776640 -0.778513 -0.427496 -0.446917 -0.822376 0.195450 0.229322 0.188319 0.197452 0.190786 0.194566 0.218066 0.219889 0.196193 0.205761 0.245766 0.220461 0.213450 0.214993 0.208360 0.222450 0.215932 0.211265 0.214219 0.208437 0.206155 0.205068 0.212208 0.245569 0.213849 0.337861 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 O C C C C C C C C C C C C C C C -0.115490 0.321849 0.110333 0.337363 0.050312 -0.093555 -0.054055 -0.111824 -0.047413 -0.146118 0.422034 -0.130838 -0.137098 -0.219059 -0.035694 -0.150750 0.00000 -2.00030355e-02 -4.50417643e-01 4.72031786e-01 1.88026185e+02 -6.47737006e+00 1.58466324e+02 -1.51471553e+00 8.88271511e-01 1.28784736e+02 -16.2221 -9.8074 -0.0003 0.0001 0.0005 9.3570 54.7710 73.4213 90.0585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6632 73.2075 90.0355 115.1481 123.3001 170.1142 182.1438 218.0377 224.3818 233.7282 243.4321 265.1897 267.0711 282.2944 285.1741 295.9713 302.5645 315.6333 341.0370 347.6631 374.4368 405.5224 417.3024 434.6123 472.8120 497.6568 534.1858 555.6461 630.0968 646.7100 708.1273 763.1082 767.3152 812.6139 834.4229 854.5320 872.1838 904.3708 918.8214 927.3562 947.6378 953.0729 961.7649 975.0820 977.2197 985.6141 1023.5180 1030.7342 1041.4099 1052.3120 1056.2320 1077.0697 1085.0859 1106.4250 1116.8941 1139.8445 1165.5612 1175.8813 1187.2953 1196.1047 1202.0069 1212.5564 1222.2537 1228.4713 1257.2840 1266.1986 1295.5832 1299.3561 1311.0442 1328.2764 1332.0866 1339.1942 1348.9368 1350.8237 1358.7969 1370.2760 1385.5685 1392.7791 1400.9253 1407.0556 1450.3165 1452.6369 1456.3919 1460.3321 1461.6243 1467.1970 1470.2482 1474.9003 1478.5665 1480.5538 1481.9926 1492.4906 1495.4775 1687.1624 2918.6244 2937.5778 2950.7730 2952.0281 2954.4852 2956.2919 2965.5552 2972.0945 2977.9645 2980.9128 2984.6359 3007.1605 3007.7335 3010.9231 3017.8552 3035.5727 3049.7046 3055.3297 3062.4354 3066.2367 3068.9226 3075.8089 3083.8928 3086.4672 3104.1336 3559.5595 3.0170 2.5711 3.2920 1.5186 1.8780 1.5285 1.1102 1.4765 1.3521 1.7409 1.4858 2.4237 2.1976 2.5598 2.1807 2.3402 2.7240 2.3285 3.0934 3.2955 2.2422 2.8137 2.3016 3.1001 2.5012 2.9897 2.1512 2.6751 3.2980 2.8278 3.1391 2.2303 2.6368 1.5481 1.9105 1.6530 2.2375 1.9294 1.7776 1.5216 3.3131 2.0415 1.6894 1.5999 1.8758 1.7689 1.6651 1.7548 1.9604 1.9266 1.7430 2.0787 1.6644 2.2494 1.7275 1.6570 1.7133 2.1059 2.0170 1.4548 1.6098 1.6820 1.7985 1.3734 1.6739 1.6683 1.4116 1.2992 1.5418 1.3981 1.6318 1.4467 1.6768 1.5763 1.3618 1.2195 1.2349 1.2083 1.2445 1.3143 1.0685 1.0664 1.0801 1.0731 1.0572 1.0615 1.0752 1.0649 1.0715 1.0687 1.0573 1.0594 1.0581 6.9908 1.0818 1.0779 1.0603 1.0616 1.0606 1.0617 1.0360 1.0361 1.0407 1.0598 1.0412 1.0963 1.1010 1.0998 1.0958 1.1020 1.0957 1.0990 1.0973 1.0959 1.0980 1.1003 1.0985 1.0908 1.0951 1.0664 0.0053 0.0081 0.0157 0.0119 0.0168 0.0261 0.0217 0.0414 0.0401 0.0560 0.0519 0.1004 0.0924 0.1202 0.1045 0.1208 0.1469 0.1367 0.2120 0.2347 0.1852 0.2726 0.2361 0.3450 0.3294 0.4363 0.3617 0.4866 0.7715 0.6968 0.9274 0.7652 0.9147 0.6023 0.7837 0.7112 1.0029 0.9298 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