Gaussian 09 GINC-KIMIK2030 CBGUSER 000228974 EM64L-G09RevD.01 6-Jan-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:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11273.inp" -scrdir="/scratch/" chk=000228974.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 000228974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 5 7 9 17 6 8 9 18 5 6 10 19 20 21 22 23 11 12 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2102 1.5402 1.5633 1.5318 1.1195 1.5402 1.5633 1.5318 1.1195 1.5421 1.5421 1.5319 1.1181 1.1075 1.1068 1.1068 1.1075 1.5435 1.5361 1.5414 1.5413 1.5361 1.5435 1.0956 1.0959 1.0956 1.0936 1.0952 1.0947 1.0927 1.094 1.1009 1.0921 1.0943 1.0997 1.0997 1.0943 1.0921 1.1009 1.094 1.0927 1.0947 1.0952 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 9 6 6 6 8 8 9 5 5 5 6 6 10 2 2 2 4 4 20 3 3 3 4 4 22 2 2 2 11 11 12 3 3 3 14 14 15 1 1 2 4 4 4 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 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 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 7 9 17 9 17 17 8 9 18 9 18 18 6 10 19 10 19 19 4 20 21 20 21 21 4 22 23 22 23 23 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.001 106.8206 108.4149 114.4319 106.5262 107.3888 113.0023 106.8216 108.4176 114.428 106.5268 107.3872 110.3649 110.443 108.5796 110.443 108.5796 108.3651 111.3536 109.8809 109.7189 110.1419 109.8888 105.7024 111.3543 109.7198 109.8803 109.8888 110.1413 105.702 109.018 111.4153 108.8368 109.5177 108.5418 109.4591 108.8323 111.4151 109.0211 109.4584 108.5432 109.5186 123.633 123.6317 112.7286 111.395 111.9222 111.395 107.3031 107.2705 107.3032 111.8125 110.8417 111.7666 107.2808 107.7652 107.1363 112.2189 111.4173 110.5699 107.5681 107.7068 107.1346 112.2725 111.2231 110.8997 107.4824 107.9308 106.7892 110.8978 111.2236 112.2725 106.7903 107.9306 107.4829 110.5704 111.4175 112.2185 107.1346 107.7064 107.5682 111.767 110.8418 111.8124 107.1361 107.7651 107.2807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 7 7 17 17 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 8 8 18 18 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 20 21 4 20 21 4 20 21 11 12 13 11 12 13 11 12 13 1 3 1 3 1 3 4 22 23 4 22 23 4 22 23 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 175.478 -62.2094 53.5971 -57.8133 64.4994 -179.6941 57.6362 179.9488 -64.2447 -61.5118 59.471 -179.7393 175.9316 -63.0856 57.704 57.4299 178.4127 -60.7976 -116.8501 62.2392 9.0022 -171.9085 127.0145 -53.8961 -175.4848 -53.6028 62.2034 57.8098 179.6918 -64.502 -57.6396 64.2424 -179.9514 179.7715 -59.4428 61.543 -57.6725 63.1132 -175.901 60.8253 -178.3889 -57.4032 116.8519 -62.2374 -9.0002 171.9104 -127.0099 53.9007 56.5781 -65.5838 178.3604 178.9877 56.8258 -59.23 -62.3248 175.5133 59.4576 -56.5761 -178.36 65.5851 -178.9857 59.2304 -56.8245 62.3268 -59.4571 -175.5121 178.6846 -61.1819 58.9516 -58.9516 61.1819 -178.6846 59.8665 -180.0 -59.8665 -58.8334 -178.4853 62.0761 179.0307 59.3788 -60.0597 59.5793 -60.0726 -179.5111 -62.1864 177.1193 58.0923 58.5037 -62.1906 178.7823 177.3892 56.6948 -62.3322 55.9431 176.4275 -64.8885 -62.5842 57.9001 176.5842 177.9277 -61.588 57.0961 64.877 -176.4384 -55.953 -57.104 61.5805 -177.9341 -176.5936 -57.909 62.5764 -58.0904 -177.1179 62.1879 62.3278 -56.6997 -177.394 -178.7849 62.1876 -58.5067 -62.0787 178.4828 58.831 179.5114 60.0728 -59.5789 60.0595 -59.3791 -179.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10963 LenP2D= 35737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.23D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00230 0.00230 0.00264 0.00289 0.00305 0.00343 0.00372 0.00455 0.00485 0.00975 0.01275 0.01804 0.02063 0.03398 0.03450 0.03477 0.03916 0.04095 0.04261 0.04540 0.04700 0.04762 0.04819 0.04992 0.05068 0.05184 0.05241 0.05273 0.05313 0.05396 0.05416 0.05418 0.05460 0.05508 0.05518 0.05539 0.05547 0.05566 0.05567 0.05636 0.05671 0.05778 0.06318 0.06644 0.06944 0.08123 0.08211 0.08236 0.09349 0.11959 0.13423 0.14289 0.14421 0.14935 0.15353 0.15705 0.15813 0.15883 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16018 0.16142 0.16400 0.16440 0.16493 0.18336 0.19524 0.21612 0.24897 0.25759 0.26551 0.26730 0.26956 0.27152 0.27730 0.28222 0.28438 0.28490 0.28869 0.28904 0.29127 0.30073 0.30171 0.30990 0.31506 0.31618 0.31901 0.32874 0.32929 0.32982 0.33124 0.33587 0.33627 0.33859 0.33863 0.34149 0.34172 0.34173 0.34220 0.34236 0.34297 0.34321 0.34344 0.34353 0.34367 0.34374 0.34400 0.34514 0.34542 0.34567 0.34682 0.35307 0.81702 RFO step: Lambda=-1.77564870D-07. 1 2 0.00096160 0.00000048 0.00000030 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.38460 2.96129 2.96944 2.91703 2.10485 2.96131 2.96943 2.91703 2.10486 2.92581 2.92582 2.91964 2.10196 2.09484 2.08903 2.08902 2.09484 2.94032 2.93477 2.93882 2.93881 2.93478 2.94032 2.08989 2.09227 2.08989 2.09305 2.09013 2.08861 2.09007 2.09131 2.08264 2.09375 2.09083 2.08253 2.08254 2.09083 2.09375 2.08263 2.09131 2.09008 2.08860 2.09013 2.09305 2.00659 1.84434 1.85216 2.03396 1.86124 1.85212 2.00660 1.84438 1.85221 2.03391 1.86125 1.85208 1.92997 1.93905 1.88152 1.93905 1.88152 1.89043 1.96013 1.90932 1.90986 1.90180 1.91163 1.86884 1.96017 1.90986 1.90931 1.91162 1.90179 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0.00004 0.00007 -0.00004 -0.00006 0.00077 0.00085 0.00080 0.00055 0.00063 0.00058 0.00079 0.00087 0.00082 0.00108 0.00101 0.00118 0.00106 0.00099 0.00116 0.00096 0.00088 0.00106 -0.00095 -0.00078 -0.00087 -0.00086 -0.00069 -0.00078 -0.00097 -0.00079 -0.00088 -0.00080 -0.00083 -0.00075 -0.00073 -0.00076 -0.00069 -0.00052 -0.00055 -0.00047 0.00042 0.00039 0.00027 0.00025 0.00022 0.00010 0.00015 0.00013 0.00001 2.38483 2.96139 2.96910 2.91685 2.10488 2.96139 2.96910 2.91685 2.10488 2.92586 2.92586 2.91975 2.10196 2.09479 2.08901 2.08901 2.09479 2.94047 2.93485 2.93891 2.93891 2.93485 2.94047 2.08982 2.09219 2.08982 2.09298 2.09008 2.08856 2.09001 2.09126 2.08257 2.09370 2.09073 2.08248 2.08248 2.09073 2.09370 2.08257 2.09126 2.09001 2.08856 2.09008 2.09298 2.00655 1.84414 1.85202 2.03419 1.86135 1.85215 2.00655 1.84414 1.85202 2.03419 1.86135 1.85215 1.92990 1.93909 1.88149 1.93909 1.88149 1.89047 1.96011 1.90944 1.90978 1.90170 1.91168 1.86888 1.96011 1.90978 1.90944 1.91168 1.90170 1.86888 1.89900 1.96545 1.90656 1.90004 1.88091 1.90998 1.90657 1.96546 1.89900 1.90998 1.88091 1.90004 2.14834 2.14834 1.98334 1.94307 1.93281 1.94307 1.88040 1.88142 1.88040 1.94465 1.91541 1.95962 1.88013 1.88834 1.87257 1.94890 1.91414 1.93375 1.87413 1.89728 1.89388 1.93834 1.92040 1.94160 1.87936 1.89476 1.88751 1.94160 1.92040 1.93834 1.88751 1.89476 1.87936 1.93375 1.91414 1.94890 1.89388 1.89728 1.87413 1.95962 1.91541 1.94465 1.87257 1.88834 1.88013 3.01704 -1.15222 0.89022 -0.99746 1.11646 -3.12428 0.96437 3.07829 -1.16246 -1.10256 1.00556 3.13153 3.00876 -1.16631 0.95965 0.94484 3.05295 -1.10426 -1.95656 1.10192 0.29596 -2.92874 2.36489 -0.85982 -3.01703 -0.89020 1.15223 0.99747 3.12429 -1.11646 -0.96436 1.16246 -3.07829 -3.13152 -1.00555 1.10257 -0.95965 1.16633 -3.00874 1.10427 -3.05294 -0.94482 1.95656 -1.10192 -0.29597 2.92874 -2.36489 0.85982 0.96544 -1.15292 3.09118 3.12707 1.00871 -1.03038 -1.08729 3.07753 1.03845 -0.96544 -3.09118 1.15292 -3.12707 1.03038 -1.00871 1.08729 -1.03845 -3.07753 3.11334 -1.07819 1.01346 -1.01347 1.07819 -3.11334 1.04993 3.14159 -1.04994 -0.95260 -3.03348 1.16876 -3.10048 1.10183 -0.97911 1.11273 -0.96815 -3.04908 -1.07700 3.13093 1.04064 1.03052 -1.04474 -3.13503 3.08215 1.00690 -1.08340 0.96675 3.04591 -1.14586 -1.09373 0.98544 3.07686 3.12586 -1.07816 1.01325 1.14587 -3.04590 -0.96674 -1.01325 1.07817 -3.12585 -3.07685 -0.98543 1.09373 -1.04065 -3.13094 1.07699 1.08339 -1.00690 -3.08216 3.13502 1.04473 -1.03052 -1.16877 3.03348 0.95260 3.04908 0.96814 -1.11273 0.97911 -1.10183 3.10048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000018 0.004393 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843939e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 5 7 9 17 6 8 9 18 5 6 10 19 20 21 22 23 11 12 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2619 1.567 1.5714 1.5436 1.1138 1.5671 1.5714 1.5436 1.1138 1.5483 1.5483 1.545 1.1123 1.1085 1.1055 1.1055 1.1085 1.5559 1.553 1.5552 1.5552 1.553 1.556 1.1059 1.1072 1.1059 1.1076 1.106 1.1052 1.106 1.1067 1.1021 1.108 1.1064 1.102 1.102 1.1064 1.108 1.1021 1.1067 1.106 1.1052 1.106 1.1076 -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 = -0.0001|-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 = 0.0001|-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 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 5 5 5 7 7 9 6 6 6 8 8 9 5 5 5 6 6 10 2 2 2 4 4 20 3 3 3 4 4 22 2 2 2 11 11 12 3 3 3 14 14 15 1 1 2 4 4 4 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 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 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 7 9 17 9 17 17 8 9 18 9 18 18 6 10 19 10 19 19 4 20 21 20 21 21 4 22 23 22 23 23 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.9692 105.6731 106.1212 116.5373 106.6412 106.1185 114.9697 105.675 106.1236 116.5345 106.6416 106.1163 110.579 111.0992 107.8031 111.0992 107.8031 108.3136 112.3072 109.396 109.427 108.9651 109.5284 107.0767 112.3094 109.4271 109.3953 109.5276 108.9645 107.0763 108.8107 112.6195 109.2348 108.8646 107.7568 109.4339 109.2308 112.6201 108.8134 109.434 107.7578 108.8641 123.0962 123.0961 113.6267 111.3276 110.7454 111.3277 107.7401 107.7955 107.7401 111.4192 109.7351 112.2852 107.7238 108.1963 107.2911 111.6719 109.6676 110.8004 107.3819 108.6977 108.5092 111.0613 110.0305 111.2488 107.6814 108.5632 108.1372 111.2483 110.0311 111.0615 108.1371 108.5628 107.6818 110.801 109.6675 111.6708 108.5098 108.6974 107.3821 112.2856 109.7347 111.4193 107.2906 108.1966 107.7237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 7 7 17 17 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 8 8 18 18 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 20 21 4 20 21 4 20 21 11 12 13 11 12 13 11 12 13 1 3 1 3 1 3 4 22 23 4 22 23 4 22 23 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 172.8693 -66.0084 51.0107 -57.1499 63.9724 -179.0085 55.261 176.3833 -66.5976 -63.1169 57.6782 179.4903 172.4363 -66.7686 55.0435 54.1973 174.9924 -63.1955 -112.1224 63.1207 16.9414 -167.8155 135.4649 -49.2921 -172.8799 -51.0207 65.9975 57.1411 179.0003 -63.9815 -55.2692 66.59 -176.3917 -179.4032 -57.5933 63.2035 -54.9558 66.8541 -172.3492 63.2791 -174.911 -54.1143 112.1269 -63.1162 -16.937 167.8199 -135.4577 49.2992 55.3094 -66.0599 177.1103 179.1595 57.7901 -59.0397 -62.3089 176.3217 59.4919 -55.3049 -177.1068 66.0647 -179.155 59.0431 -57.7854 62.3135 -59.4884 -176.317 178.3774 -61.7768 58.0691 -58.0694 61.7764 -178.3777 60.154 179.9998 -60.1543 -54.5773 -173.7963 66.9757 -177.6543 63.1266 -56.1014 63.7508 -55.4682 -174.6962 -61.7516 179.3403 59.5782 59.0127 -59.8954 -179.6575 176.5492 57.6411 -62.121 55.3284 174.4599 -65.7205 -62.727 56.4044 176.2241 179.0436 -61.825 57.9947 65.7079 -174.4726 -55.3402 -58.0055 61.8139 -179.0536 -176.235 -56.4156 62.7169 -59.579 -179.3422 61.7501 62.1158 -57.6475 -176.5552 179.6533 59.8901 -59.0176 -66.9892 173.7834 54.5647 174.6853 55.4578 -63.7609 56.09 -63.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421667 0.000000 2.421642 2.550666 0.000000 4.001982 2.545593 2.545612 0.000000 3.397281 1.540201 2.971651 1.542115 0.000000 3.397296 2.971653 1.540210 1.542117 2.532076 0.000000 2.884987 1.563297 3.959523 3.951243 2.588009 4.453690 0.000000 2.884853 3.959482 1.563287 3.951266 4.453648 2.588028 5.188362 0.000000 1.210194 1.531797 1.531785 2.906221 2.466588 2.466602 2.602155 2.602080 0.000000 5.284136 3.898073 3.898089 1.531949 2.524930 2.524931 5.112191 5.112215 4.300440 0.000000 4.398865 2.529565 5.069547 4.417494 3.047038 5.333419 1.543457 6.453210 3.927237 5.358460 0.000000 2.985125 2.560656 4.577960 4.517305 3.070211 4.870548 1.536065 5.625995 3.128810 5.426677 2.515144 0.000000 2.980176 2.525009 4.375939 5.067933 3.919820 5.295769 1.541357 5.325189 3.026477 6.396894 2.504212 2.512518 0.000000 2.979352 4.375580 2.524919 5.067882 5.295462 3.919773 5.324730 1.541344 3.025974 6.396851 6.645376 5.880302 5.007251 0.000000 2.985452 4.578073 2.560644 4.517090 4.870446 3.069949 5.626292 1.536063 3.128990 5.426339 7.003722 5.646097 5.881351 2.512496 0.000000 4.398766 5.069560 2.529616 4.417858 5.333648 3.047455 6.453213 1.543467 3.927210 5.358980 7.567256 7.003627 6.645564 2.504232 2.515164 0.000000 3.144395 1.119472 2.720534 2.754371 2.171355 3.289068 2.166273 4.147132 2.150481 4.178255 2.698471 3.497324 2.722818 4.413965 5.083420 5.051819 0.000000 3.144334 2.720540 1.119472 2.754463 3.289128 2.171397 4.147136 2.166274 2.150450 4.178349 5.051916 5.083300 4.414075 2.722967 3.497315 2.698313 2.410391 0.000000 4.515158 2.795749 2.795786 1.118057 2.174141 2.174142 4.219011 4.219082 3.319929 2.162459 4.486732 5.098065 5.172097 5.172238 5.097908 4.487012 2.534779 2.534900 0.000000 3.357676 2.181460 3.400358 2.186488 1.107451 2.825000 2.854289 4.688935 2.736720 2.748206 3.471109 2.736798 4.253584 5.607657 4.748582 5.677774 3.095163 4.001228 3.098098 0.000000 4.341189 2.178879 3.976575 2.182743 1.106782 3.494265 2.783845 5.500780 3.441758 2.763299 2.635320 3.349462 4.206234 6.278100 5.975922 6.306896 2.528334 4.104866 2.502073 1.764899 0.000000 4.341209 3.976569 2.178900 2.182746 3.494265 1.106784 5.500807 2.783932 3.441774 2.763305 6.306667 5.976025 6.278363 4.206425 3.349124 2.635895 4.104787 2.528380 2.502072 3.832373 4.338305 0.000000 3.357716 3.400389 2.181461 2.186482 2.825002 1.107452 4.689033 2.854259 2.736755 2.748189 5.677500 4.748741 5.608145 4.253346 2.736450 3.471597 4.001201 3.095191 3.098094 2.667449 3.832369 1.764896 0.000000 5.950459 4.720152 4.216561 2.184438 3.489703 2.776727 6.052235 5.241680 4.941883 1.095605 6.329017 6.437126 7.243475 6.605534 5.609810 5.168192 4.862455 4.403556 2.509164 3.769700 3.768547 2.558726 3.082827 0.000000 5.275767 4.226676 4.226678 2.191208 2.802553 2.802554 5.298391 5.298377 4.476409 1.095879 5.665248 5.297543 6.644793 6.644608 5.297159 5.665809 4.751278 4.751352 3.094599 2.570823 3.143126 3.143133 2.570804 1.765081 0.000000 5.950453 4.216538 4.720169 2.184438 2.776725 3.489704 5.241619 6.052260 4.941877 1.095604 5.167598 5.610198 6.605427 7.243432 6.436820 6.329496 4.403457 4.862560 2.509164 3.082848 2.558721 3.768551 3.769684 1.764490 1.765082 0.000000 4.829410 2.776680 5.139779 4.520368 3.401635 5.490177 2.198349 6.548730 4.200727 5.538514 1.093646 3.483265 2.759947 6.659013 7.317379 7.529641 2.479435 4.881205 4.314932 4.092901 2.934296 6.358329 6.026252 6.405240 6.036184 5.299609 0.000000 5.035142 3.496053 6.025875 5.479909 4.055295 6.352847 2.187356 7.333744 4.767121 6.365203 1.095189 2.760173 2.750068 7.406078 7.806543 8.524367 3.703109 6.039614 5.581228 4.317574 3.621424 7.354332 6.620672 7.364587 6.593550 6.129688 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6.441500 7.607939 8.382025 8.993271 8.525426 7.293028 7.893426 6.176729 7.022294 7.826300 6.084106 3.077784 2.545656 3.780788 1.792681 0.000000 3.696439 4.970798 2.886599 4.328654 4.918451 2.838562 6.185756 2.214436 3.665269 4.978797 7.460711 6.270422 6.638232 3.515876 1.106020 2.782108 5.446132 3.853044 4.984684 4.713215 5.998847 2.913927 2.323212 5.031202 4.750346 6.053090 7.700115 8.344491 7.568894 6.336835 7.294456 5.592810 6.881334 7.640304 6.057957 3.818133 3.794470 4.386151 1.794258 1.783069 0.000000 4.957373 5.376843 2.868533 4.215704 5.341758 2.856241 6.861248 2.224152 4.353382 4.915143 7.858126 7.468572 7.230587 3.500751 2.768620 1.105242 5.336027 3.124736 4.323483 5.634509 6.270736 2.143949 3.241630 4.560534 5.199528 5.924859 7.737350 8.862457 8.004400 7.569352 8.525838 7.060470 7.081499 8.330785 6.862276 4.378812 3.725554 3.828675 3.796627 3.082792 2.562984 0.000000 5.134624 6.052820 3.508556 5.560126 6.426898 4.163898 7.372971 2.192384 4.807668 6.502675 8.510258 8.022495 7.374773 2.703107 2.788083 1.106049 5.959822 3.675966 5.592834 6.730295 7.404692 3.739573 4.507187 6.264112 6.772412 7.487689 8.357223 9.415985 8.862204 8.343466 8.992261 7.488492 7.155805 8.439929 6.829124 3.715420 2.433965 3.075282 3.795687 2.558432 3.155155 1.780892 0.000000 4.905924 5.086026 2.753927 4.497218 5.452229 3.422461 6.492326 2.215053 4.186204 5.553628 7.398863 7.405849 6.573715 2.798991 3.509294 1.107594 4.732203 2.419492 4.236826 6.013074 6.289565 2.976465 4.168991 5.322338 6.081706 6.401094 7.077635 8.356710 7.737157 7.699325 8.380666 7.103463 6.180589 7.663841 6.271189 3.828660 3.107438 2.613334 4.375067 3.792122 3.799440 1.792452 1.787732 0.000000 0.6881493 0.3819159 0.2865214 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= 212 212 212 212 212 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10925 LenP2D= 35464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.31D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.189519232129 -662.379690487924 -0.190171255796 -662.632362512051 -0.252672024127 -662.621155645618 0.011206866433 -662.693845783344 -0.072690137726 -662.696163461090 -0.002317677745 -662.696251377367 -0.000087916277 -662.696253128302 -0.000001750935 -662.695829871522 0.000423256780 -662.695830788986 -0.000000917463 -662.695830670318 0.000000118668 -662.695830842092 -0.000000171774 -662.695830855270 -0.000000013178 -662.695830855552 -0.000000000282 -662.695830855607 -0.000000000055 -662.695830855597 0.000000000011 -662.695830856 16 6.598089977553e+02 -4.056615044538e+03 1.475453820462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.97462299e-05 -8.66595781e-01 -5.41333507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 -0.000006135 0.056663934 0.047431835 -0.011000941 0.006002763 -0.001774870 0.011002757 0.005992668 -0.001772423 0.000001181 -0.004061705 0.002972079 -0.000339700 -0.008165361 -0.003753585 0.000341646 -0.008161094 -0.003756177 0.000299004 0.001375429 -0.004350904 -0.000298391 0.001380544 -0.004354928 -0.000011003 -0.050762650 -0.050156722 0.000000289 -0.003541745 -0.002951873 -0.000238696 -0.000121863 0.002230413 0.005402550 0.004225760 0.006496789 0.003119743 0.005912369 0.005725152 -0.003107135 0.005921453 0.005721481 -0.005405186 0.004220288 0.006496038 0.000229266 -0.000126318 0.002232931 0.001743264 -0.001676465 0.004212440 -0.001742102 -0.001679502 0.004212674 -0.000000253 0.001501565 0.003864287 0.002993078 -0.000335500 0.000499230 0.002037578 -0.000641923 -0.000958902 -0.002030776 -0.000638374 -0.000959763 -0.002994735 -0.000335512 0.000496685 0.005783250 -0.003509356 -0.002132367 0.000000214 0.001929609 0.007069791 -0.005783719 -0.003508981 -0.002132110 0.002038724 -0.000296357 -0.008972290 -0.005212050 0.004488131 0.001984171 -0.002103217 -0.005595700 0.002502372 -0.002610668 -0.007628580 0.002988295 -0.007749398 0.003399214 -0.000433293 0.000111558 0.000513222 0.000275716 0.001428671 -0.001855993 -0.010000396 -0.008040893 0.002290122 0.000946849 0.000949934 0.000750914 0.000408018 -0.000939079 0.000753687 0.000405063 0.008041892 0.002290799 0.000944668 -0.001428190 -0.001851775 -0.010002061 -0.000114321 0.000514327 0.000276210 0.007746976 0.003401599 -0.000432762 0.002614893 -0.007629103 0.002986416 0.002099228 -0.005601388 0.002500026 0.005211494 0.004488101 0.001985719 -0.002040601 -0.000291256 -0.008969920 0.056663934 0.009816271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.706538105622 -662.706558322423 -0.000020216801 -662.706558140013 0.000000182410 -662.706558367062 -0.000000227049 -662.706558379246 -0.000000012184 -662.706558380487 -0.000000001240 -662.706558380469 0.000000000018 -662.706558380499 -0.000000000030 -662.706558380 8 6.590214581765e+02 -4.021151466859e+03 1.458215372728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.750074 -9.980381 -9.910239 -9.910235 -9.907812 -9.906857 -9.906841 -9.898377 -9.898367 -9.886758 -9.877951 -9.877947 -9.868990 -9.868952 -9.866364 -9.866330 -0.945739 -0.768718 -0.741112 -0.722603 -0.671013 -0.658787 -0.609008 -0.607808 -0.604927 -0.603097 -0.591766 -0.560877 -0.517395 -0.500087 -0.462589 -0.456878 -0.421288 -0.409885 -0.407281 -0.396970 -0.390719 -0.390602 -0.377242 -0.372607 -0.369621 -0.359273 -0.350734 -0.337769 -0.334283 -0.327160 -0.322275 -0.322171 -0.319018 -0.316919 -0.307228 -0.306498 -0.305580 -0.295126 -0.291455 -0.286003 -0.278253 -0.274930 -0.272912 -0.268061 -0.258637 -0.256663 -0.185182 -0.062488 0.065508 0.084313 0.085632 0.098632 0.104249 0.109373 0.112690 0.115868 0.116359 0.117227 0.124005 0.127711 0.129497 0.138394 0.142774 0.149978 0.152389 0.155157 0.160376 0.161179 0.167198 0.171532 0.173840 0.174259 0.184202 0.184412 0.191259 0.197530 0.198520 0.204069 0.211944 0.213890 0.216434 0.220026 0.228252 0.230472 0.238058 0.243859 0.248269 0.253619 0.255975 0.265015 0.279855 0.285619 0.286387 0.294377 0.299253 0.303111 0.303918 0.309115 0.310470 0.315668 0.324280 0.328954 0.344649 0.367646 0.374666 0.378634 0.380057 0.394889 0.395651 0.398352 0.399803 0.412240 0.419731 0.424438 0.427422 0.449435 0.450365 0.460540 0.479790 0.492458 0.507413 0.513256 0.522571 0.533714 0.543210 0.559382 0.564804 0.583478 0.598342 0.615424 0.619862 0.627566 0.677570 0.690106 0.707139 0.779755 0.780018 0.828346 0.836791 0.859449 0.868728 0.880073 0.903257 0.947909 0.962500 0.972722 0.977787 0.978288 0.999768 1.022126 1.032533 1.038231 1.059572 1.060642 1.068489 1.077526 1.080568 1.087555 1.092364 1.118022 1.132330 1.136855 1.154217 1.155381 1.162726 1.165127 1.186122 1.203553 1.228409 1.234062 1.253409 1.265093 1.274310 1.290881 1.307789 1.314926 1.316763 1.327498 1.337788 1.383319 1.439435 1.509168 1.570670 1.734145 22.431822 22.565020 22.565760 22.575277 22.647488 22.649785 22.655097 22.661860 22.665035 22.668169 22.672264 22.702631 22.708537 22.738164 22.742949 41.574624 29.116223 15.954942 15.960875 15.961377 15.958762 15.955346 15.957113 15.956277 15.957100 15.956758 15.956164 15.956420 15.956146 15.956176 15.956153 15.956157 2.630350 1.350122 1.317941 1.351444 1.431915 1.427071 1.343268 1.326141 1.322275 1.323875 1.471101 1.396931 1.338071 1.278212 1.406529 1.313047 1.052860 1.364718 1.024979 1.012811 1.135964 0.994623 1.134539 0.963299 1.010465 1.017913 1.465754 1.234919 1.045877 1.036338 1.055775 1.325098 1.232972 1.232444 1.151206 1.096736 1.160080 1.223300 1.522983 1.158002 1.333805 1.259128 1.257546 1.326208 1.405005 1.532596 2.242507 1.998778 1.064355 1.118223 1.100817 1.058938 1.127804 1.224966 1.063582 1.182941 1.128111 1.094555 1.122707 1.099196 0.976977 1.048842 1.433361 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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 1.13251 0.85915 0.97199 0.87627 1.35431 1.01470 1.00612 0.43691 0.27511 0.28887 1.17434 0.81388 0.71846 0.64642 0.86346 0.85952 0.89498 0.00992 0.03410 0.12804 1.17434 0.81388 0.71847 0.64642 0.86346 0.85951 0.89498 0.00985 0.03420 0.12806 1.17433 0.81408 0.72037 0.56176 0.85347 0.85886 0.89725 0.02303 0.00653 0.12198 1.17430 0.81409 0.72125 0.66081 0.89535 0.84699 0.91133 0.17137 0.09691 0.21398 1.17430 0.81409 0.72125 0.66079 0.89533 0.84699 0.91134 0.17141 0.09688 0.21398 1.17442 0.81400 0.72400 0.50387 0.83609 0.85282 0.85965 0.02309 -0.03499 -0.05025 1.17442 0.81400 0.72400 0.50385 0.83609 0.85285 0.85962 0.02307 -0.03490 -0.05030 1.17471 0.81358 0.78567 0.44199 0.94056 0.75294 0.72970 0.06182 0.09014 0.09802 1.17425 0.81428 0.72361 0.70746 0.91933 0.87414 0.90993 0.23821 0.16150 0.22429 1.17428 0.81422 0.72457 0.71075 0.88812 0.90910 0.89981 0.19443 0.21413 0.21158 1.17425 0.81425 0.72178 0.72125 0.92418 0.91775 0.86601 0.23803 0.23154 0.14869 1.17426 0.81423 0.72277 0.71895 0.92554 0.87034 0.90746 0.22854 0.15851 0.22367 1.17426 0.81423 0.72277 0.71899 0.92556 0.87025 0.90754 0.22852 0.15842 0.22381 1.17425 0.81425 0.72178 0.72124 0.92412 0.91774 0.86606 0.23808 0.23146 0.14874 1.17428 0.81422 0.72457 0.71072 0.88813 0.90913 0.89975 0.19445 0.21421 0.21147 0.51152 0.28310 0.51151 0.28308 0.51599 0.28579 0.51285 0.26570 0.51580 0.26440 0.51580 0.26442 0.51286 0.26567 0.51099 0.27235 0.51006 0.27664 0.51099 0.27235 0.51154 0.28280 0.51074 0.27267 0.51341 0.27493 0.51351 0.27728 0.51110 0.28878 0.50794 0.22658 0.51164 0.29109 0.51118 0.28514 0.50974 0.23192 0.50972 0.23182 0.51119 0.28516 0.51164 0.29110 0.50796 0.22667 0.51110 0.28874 0.51351 0.27723 0.51341 0.27495 0.51074 0.27266 0.51154 0.28281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O 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 -0.215927 -0.143123 -0.143174 -0.031673 -0.506385 -0.506371 0.297301 0.297307 0.110873 -0.746984 -0.740990 -0.757714 -0.744281 -0.744351 -0.757720 -0.740951 0.205380 0.205404 0.198212 0.221443 0.219801 0.219784 0.221470 0.216660 0.213300 0.216661 0.205656 0.216587 0.211657 0.209207 0.200120 0.265482 0.197273 0.203675 0.258342 0.258463 0.203649 0.197265 0.265373 0.200154 0.209259 0.211635 0.216598 0.205654 0.00000 3.68862545e-05 -9.25246024e-01 -6.65410304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.3517 -1.6913 2.8968 -101.1348 -104.6820 -104.0632 -0.0008 0.0018 -2.5592 2.1585 -1.3886 -0.7699 -0.0008 0.0018 -2.5592 0.0034 0.9814 -28.7053 -0.0010 8.0781 -5.8859 -0.0015 -2.2845 -9.9469 0.0040 -3524.8996 -1849.2767 -566.1290 -0.0039 -0.0737 -0.0050 28.2104 -0.1022 8.4890 -868.2193 -710.2436 -406.9286 7.8022 -0.0344 0.0231 0 -662.7065584 3.298E-9 3.623E-5 1.6047882,-1.0324111,-0.572377,-0.0005629,0.0013547,-1.9026852 C01 [X(C15H28O1)] 0.0000369 -0.925246 -0.6654103 @ 0.000001967 0.000095521 0.000101972 -0.000082445 0.000089746 0.000031174 0.000079419 0.000081584 0.000036983 0.000001045 0.000006076 -0.000006273 -0.000011486 0.000025062 0.000021373 0.000012986 0.000031192 0.000018129 0.000069259 -0.000041005 -0.000015123 -0.000075349 -0.000028183 -0.000019908 -0.000004632 -0.000192689 -0.000113334 0.000000820 -0.000063611 -0.000015427 -0.000037254 -0.000020615 -0.000031866 0.000009100 -0.000016880 0.000065133 0.000002781 0.000072931 0.000029410 0.000008301 0.000095184 0.000027173 -0.000016575 -0.000023520 0.000050079 0.000028271 -0.000022744 -0.000029829 0.000001967 -0.000000773 -0.000008817 -0.000002824 -0.000001161 -0.000006805 -0.000000850 0.000017769 -0.000014465 0.000005392 -0.000021535 -0.000023585 0.000006729 0.000011019 -0.000012806 0.000007042 0.000010103 -0.000014357 -0.000008838 -0.000022049 -0.000027398 -0.000021293 0.000010052 -0.000012860 -0.000000015 -0.000006363 -0.000056282 0.000021447 0.000010437 -0.000013069 -0.000010513 0.000011156 0.000025207 0.000007035 -0.000019046 -0.000005115 0.000007557 0.000023034 -0.000014517 0.000000808 -0.000001811 -0.000030306 0.000011718 -0.000024424 0.000016434 -0.000023938 -0.000012835 -0.000015008 -0.000009024 0.000013150 0.000033487 0.000031151 -0.000018109 0.000007721 0.000007132 -0.000017368 0.000002642 0.000008689 -0.000023981 -0.000004029 -0.000025437 -0.000022043 0.000002706 0.000010360 0.000011296 0.000032446 0.000013129 -0.000002035 -0.000010828 -0.000018054 -0.000022339 0.000019339 0.000003360 0.000005197 -0.000027088 -0.000013473 0.000013097 -0.000015651 -0.000006676 -0.000020508 -0.000004232 0.000011212 0.000012023 0.000027569 196.15989999999994 AuxInfo=1/0/N:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228974 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11992.inp" -scrdir="/scratch/" chk=000228974-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 000228974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000044 0.017956 0.004496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.2080696612 216 496 216 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470294 0.000000 2.470292 2.583692 0.000000 4.028842 2.587399 2.587443 0.000000 3.413155 1.567046 3.005400 1.548274 0.000000 3.413225 3.005393 1.567057 1.548277 2.545488 0.000000 2.977101 1.571358 4.008414 4.008949 2.646451 4.516745 0.000000 2.977022 4.008394 1.571356 4.008996 4.516706 2.646465 5.263065 0.000000 1.261875 1.543623 1.543624 2.926583 2.478981 2.479020 2.649405 2.649364 0.000000 5.305870 3.955324 3.955357 1.545010 2.550771 2.550774 5.194826 5.194855 4.336200 0.000000 4.497258 2.543001 5.099500 4.472712 3.126179 5.387209 1.555948 6.497742 3.967572 5.452619 0.000000 3.111509 2.599650 4.720702 4.619814 3.147260 5.020259 1.553015 5.834382 3.251221 5.547774 2.528920 0.000000 3.099543 2.549075 4.406697 5.131413 3.985194 5.349025 1.555157 5.360914 3.070992 6.483383 2.513051 2.537227 0.000000 3.097758 4.406127 2.549009 5.131469 5.348532 3.985152 5.360025 1.555153 3.070023 6.483405 6.642767 6.039425 5.000153 0.000000 3.112911 4.721254 2.599659 4.619229 5.020175 3.146476 5.835376 1.553018 3.252017 5.546800 7.200729 6.010557 6.042167 2.537228 0.000000 4.497197 5.099353 2.543045 4.473457 5.387638 3.127151 6.497466 1.555952 3.967479 5.453776 7.561731 7.200055 6.642603 2.513066 2.528918 0.000000 3.215042 1.113841 2.698040 2.742495 2.159997 3.258036 2.170776 4.124762 2.139646 4.183713 2.681609 3.525679 2.766670 4.398110 5.145966 4.986059 0.000000 3.214985 2.698057 1.113842 2.742655 3.258161 2.160040 4.124737 2.170780 2.139618 4.183870 4.986555 5.145514 4.398044 2.767336 3.525636 2.680981 2.337284 0.000000 4.558931 2.821796 2.821885 1.112308 2.165056 2.165058 4.241779 4.241922 3.330749 2.168932 4.487164 5.159190 5.210602 5.211179 5.158699 4.487610 2.515302 2.515523 0.000000 3.323304 2.199611 3.419563 2.177522 1.108543 2.825393 2.943382 4.756795 2.733350 2.764178 3.609474 2.861639 4.334511 5.660990 4.912584 5.753269 3.083705 3.963719 3.081058 0.000000 4.363718 2.197735 4.004802 2.182537 1.105465 3.502076 2.827925 5.552379 3.453232 2.781837 2.717311 3.376632 4.270604 6.318929 6.121371 6.339805 2.526117 4.064643 2.486932 1.780627 0.000000 4.363802 4.004752 2.197743 2.182526 3.502065 1.105462 5.552366 2.828014 3.453259 2.781855 6.339395 6.121457 6.319244 4.271048 3.375442 2.718636 4.064440 2.526109 2.486897 3.831570 4.338048 0.000000 3.323467 3.419657 2.199612 2.177517 2.825426 1.108543 4.756987 2.943300 2.733465 2.764134 5.752680 4.912782 5.662013 4.333925 2.860717 3.610716 3.963692 3.083735 3.081053 2.653351 3.831585 1.780620 0.000000 5.979713 4.781576 4.271600 2.202953 3.520753 2.801195 6.135443 5.314012 4.980152 1.105923 6.413487 6.571372 7.327686 6.690444 5.694633 5.256692 4.867092 4.417377 2.523608 3.791197 3.793142 2.575948 3.103394 0.000000 5.257835 4.273454 4.273452 2.196531 2.822539 2.822538 5.387632 5.387579 4.497240 1.107180 5.787053 5.429786 6.731162 6.730784 5.428740 5.788379 4.750662 4.750776 3.098837 2.578597 3.164587 3.164619 2.578547 1.787484 0.000000 5.979682 4.271553 4.781619 2.202954 2.801190 3.520757 5.313933 6.135486 4.980138 1.105923 5.255355 5.695866 6.690103 7.327760 6.570518 6.414504 4.417224 4.867280 2.523611 3.103454 2.575925 3.793153 3.791161 1.787098 1.787483 0.000000 4.906632 2.753968 5.086615 4.496159 3.421173 5.451873 2.215048 6.493280 4.186782 5.551929 1.107594 3.509297 2.798883 6.575171 7.407074 7.399235 2.420258 4.733151 4.235992 4.167590 2.974394 6.289194 6.012582 6.399574 6.079936 5.320190 0.000000 5.134826 3.508539 6.053032 5.559447 4.163065 6.426560 2.192385 7.373349 4.807846 6.501571 1.106049 2.787999 2.703176 7.374916 8.023499 8.510258 3.676462 5.960309 5.592374 4.506115 3.738385 7.404354 6.729842 7.486699 6.771167 6.262784 1.787734 0.000000 4.956641 2.868360 5.376554 4.214768 2.854984 5.340868 2.224146 6.860925 4.352929 4.913695 1.105244 2.768709 3.500747 7.230181 7.468148 7.857940 3.125576 5.336396 4.323233 3.239651 2.142629 6.269943 5.633185 5.923621 5.197605 4.559109 1.792449 1.780900 0.000000 3.694305 2.886615 4.970014 4.329379 2.839455 4.918277 2.214447 6.184357 3.664086 4.979961 2.782089 1.106019 3.515880 6.635281 6.269306 7.460082 3.853480 5.445811 4.985609 2.323731 2.915754 5.998785 4.712785 6.054133 4.751285 5.032925 3.799479 3.154977 2.563053 0.000000 3.979015 3.551471 5.744968 5.670170 4.163827 6.117861 2.189400 6.806722 4.240420 6.563874 2.759094 1.106674 2.751112 6.857057 6.976464 8.203341 4.344114 6.108843 6.145308 3.903099 4.224281 7.216886 6.014718 7.608651 6.442392 6.617137 3.792119 2.558388 3.083009 1.783065 0.000000 2.413077 2.854474 4.425124 4.778487 3.483759 4.837550 2.200463 5.303975 2.938826 5.751521 3.500454 1.102084 2.803511 5.474688 5.274588 6.761618 3.869022 5.031135 5.426376 3.036452 4.001604 5.933915 4.578566 6.709617 5.522656 6.091792 4.375062 3.795646 3.796677 1.794264 1.792676 0.000000 3.614443 2.762377 4.369141 5.182805 4.253656 5.420584 2.210096 5.312860 3.316959 6.611143 2.784812 3.513275 1.107967 4.837707 6.245869 6.424960 2.519624 4.088247 5.029785 4.837597 4.489690 6.276619 5.930475 7.357225 7.025198 6.797283 2.613300 3.075525 3.828689 4.386161 3.780787 3.817098 0.000000 4.009516 3.516121 5.503314 6.087099 4.822387 6.396404 2.195770 6.428984 4.125080 7.361286 2.715392 2.791850 1.106422 5.992088 7.035870 7.734390 3.743679 5.498037 6.173687 5.085723 4.950039 7.388942 6.653734 8.259992 7.567746 7.471947 3.107141 2.433925 3.725516 3.794505 2.545697 3.181236 1.787852 0.000000 2.428388 2.848652 4.138435 5.336959 4.311416 5.240919 2.207990 4.820006 2.782654 6.726055 3.491210 2.777139 1.102026 4.318223 5.356350 6.209337 3.223009 4.305744 5.531292 4.510125 4.829487 6.201228 5.440327 7.521071 6.876043 7.094569 3.828610 3.715413 4.378806 3.818097 3.077566 2.590960 1.794288 1.788227 0.000000 2.425984 4.137767 2.848460 5.336470 5.239924 4.310795 4.819097 2.207984 2.781493 6.725316 6.209547 5.352931 4.319031 1.102033 2.777221 3.491229 4.306062 3.223834 5.531527 5.438557 6.200453 4.829331 4.508748 7.094139 6.874750 7.520426 6.272957 6.829404 6.861593 6.054055 6.080974 4.703886 4.323463 5.233388 3.487108 0.000000 4.007900 5.502781 3.516083 6.087230 6.395971 4.822434 6.428102 2.195773 4.124238 7.361415 7.734551 7.033042 5.992128 1.106420 2.791767 2.715510 5.498075 3.744220 6.174315 6.652778 7.388671 4.950597 5.085237 7.472426 7.567471 8.260169 7.665333 8.440072 8.330347 7.637206 7.823554 6.387292 5.827246 6.936027 5.232639 1.788230 0.000000 3.612127 4.368278 2.762389 5.183336 5.420245 4.254085 5.311349 2.210094 3.315614 6.611822 6.424961 6.242696 4.836153 1.107966 3.513278 2.784746 4.088088 2.520499 5.030910 5.929610 6.276492 4.490801 4.837465 6.798434 7.025437 7.357941 6.181982 7.155605 7.081340 6.878444 7.019080 5.845505 4.433526 5.825646 4.320528 1.794288 1.787855 0.000000 2.414977 4.425889 2.854500 4.777515 4.837172 3.482492 5.305383 2.200469 2.939839 5.749879 6.762590 5.274539 5.478546 2.803477 1.102079 3.500454 5.032018 3.869325 5.425778 4.577768 5.933596 4.000041 3.034542 6.089918 5.520668 6.708179 7.105146 7.489896 7.060006 5.591127 6.177196 4.426617 5.849936 6.391249 4.708715 2.591003 3.181045 3.817121 0.000000 3.980043 5.745403 3.551478 5.669716 6.117773 4.163252 6.807548 2.189402 4.240997 6.563074 8.204025 6.976116 6.859662 2.751166 1.106676 2.759043 6.109237 4.344083 6.144952 6.014488 7.216806 4.223393 3.902392 6.616128 6.441500 7.607939 8.382025 8.993271 8.525426 7.293028 7.893426 6.176729 7.022294 7.826299 6.084107 3.077784 2.545656 3.780788 1.792682 0.000000 3.696439 4.970798 2.886600 4.328655 4.918452 2.838562 6.185756 2.214436 3.665270 4.978798 7.460711 6.270422 6.638231 3.515875 1.106020 2.782109 5.446132 3.853044 4.984684 4.713215 5.998847 2.913927 2.323212 5.031203 4.750347 6.053090 7.700115 8.344491 7.568894 6.336836 7.294456 5.592810 6.881334 7.640304 6.057958 3.818133 3.794470 4.386151 1.794257 1.783069 0.000000 4.957373 5.376843 2.868533 4.215703 5.341759 2.856241 6.861248 2.224151 4.353382 4.915144 7.858126 7.468572 7.230586 3.500751 2.768620 1.105242 5.336027 3.124735 4.323482 5.634509 6.270736 2.143949 3.241631 4.560534 5.199529 5.924858 7.737349 8.862457 8.004399 7.569352 8.525838 7.060470 7.081499 8.330785 6.862276 4.378812 3.725553 3.828674 3.796627 3.082793 2.562985 0.000000 5.134624 6.052820 3.508557 5.560126 6.426899 4.163898 7.372972 2.192384 4.807668 6.502675 8.510258 8.022495 7.374772 2.703107 2.788083 1.106048 5.959822 3.675966 5.592834 6.730295 7.404692 3.739573 4.507188 6.264112 6.772413 7.487689 8.357222 9.415985 8.862203 8.343466 8.992261 7.488492 7.155805 8.439929 6.829125 3.715420 2.433965 3.075282 3.795687 2.558432 3.155156 1.780892 0.000000 4.905924 5.086026 2.753928 4.497217 5.452230 3.422461 6.492327 2.215054 4.186204 5.553629 7.398864 7.405849 6.573715 2.798992 3.509295 1.107594 4.732204 2.419492 4.236826 6.013074 6.289565 2.976465 4.168992 5.322338 6.081706 6.401094 7.077635 8.356711 7.737157 7.699326 8.380666 7.103464 6.180589 7.663841 6.271190 3.828661 3.107438 2.613334 4.375067 3.792122 3.799441 1.792451 1.787732 0.000000 C15H28O 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 0 196.15989999999994 AuxInfo=1/0/N:10,11,12,13,14,15,16,5,6,4,2,3,9,7,8,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:13.3,16.1/rA:44O1CCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s3;s1s2s3;s4;s7;s7;s7;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6881493 0.3819159 0.2865214 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= 11628 NPrTT= 57036 LenC2= 10925 LenP2D= 35464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.31D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.219217890616 -662.398940777452 -0.179722886835 -662.598369129387 -0.199428351935 -661.574614715973 1.023754413413 -662.583128295082 -1.008513579109 -662.706485682925 -0.123357387843 -662.706602615269 -0.000116932344 -662.706681588697 -0.000078973428 -662.706683847756 -0.000002259059 -662.706598430741 0.000085417015 -662.706599166959 -0.000000736218 -662.706598974098 0.000000192861 -662.706599227117 -0.000000253018 -662.706599238485 -0.000000011368 -662.706599238916 -0.000000000431 -662.706599238966 -0.000000000051 -662.706599238964 0.000000000002 -662.706599239 17 6.590212096941e+02 -4.021151143645e+03 1.458215265051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756429. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.60D+02 3.50D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 3.91D+01 1.70D+00. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 3.79D-02 1.74D-02. 132 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.02D-05 4.69D-04. 53 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.12D-09 2.45D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 3.31D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 584 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.789 0.001 166.321 0.001 -1.359 137.625 254.362 0.002 267.249 0.000 -17.500 254.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3761.300S Sat Jan 6 05:00:06 2018 -18.75008 -9.98039 -9.91024 -9.91024 -9.90781 -9.90686 -9.90684 -9.89838 -9.89837 -9.88676 -9.87795 -9.87795 -9.86899 -9.86895 -9.86637 -9.86633 -0.94574 -0.76872 -0.74111 -0.72260 -0.67101 -0.65879 -0.60901 -0.60781 -0.60493 -0.60310 -0.59177 -0.56088 -0.51740 -0.50009 -0.46259 -0.45688 -0.42129 -0.40989 -0.40728 -0.39697 -0.39072 -0.39060 -0.37724 -0.37261 -0.36962 -0.35927 -0.35074 -0.33777 -0.33428 -0.32716 -0.32228 -0.32217 -0.31902 -0.31692 -0.30723 -0.30650 -0.30558 -0.29513 -0.29146 -0.28600 -0.27825 -0.27493 -0.27291 -0.26806 -0.25864 -0.25666 -0.18518 -0.06249 0.06550 0.08431 0.08563 0.09863 0.10424 0.10937 0.11269 0.11587 0.11636 0.11723 0.12400 0.12771 0.12950 0.13839 0.14277 0.14997 0.15239 0.15515 0.16038 0.16118 0.16719 0.17153 0.17384 0.17426 0.18419 0.18441 0.19126 0.19752 0.19852 0.20407 0.21194 0.21389 0.21643 0.22003 0.22825 0.23047 0.23806 0.24386 0.24827 0.25362 0.25597 0.26501 0.27985 0.28562 0.28638 0.29437 0.29925 0.30311 0.30392 0.30911 0.31047 0.31567 0.32428 0.32895 0.34465 0.36764 0.37466 0.37863 0.38006 0.39489 0.39565 0.39834 0.39980 0.41224 0.41973 0.42444 0.42742 0.44944 0.45036 0.46054 0.47979 0.49245 0.50740 0.51324 0.52256 0.53371 0.54320 0.55937 0.56478 0.58347 0.59833 0.61540 0.61985 0.62756 0.67756 0.69009 0.70714 0.77975 0.78001 0.82834 0.83678 0.85945 0.86872 0.88007 0.90325 0.94791 0.96249 0.97272 0.97779 0.97829 0.99977 1.02212 1.03253 1.03823 1.05957 1.06064 1.06849 1.07752 1.08056 1.08755 1.09237 1.11802 1.13233 1.13686 1.15422 1.15538 1.16272 1.16513 1.18612 1.20355 1.22841 1.23406 1.25341 1.26509 1.27431 1.29088 1.30779 1.31493 1.31676 1.32750 1.33778 1.38332 1.43943 1.50917 1.57067 1.73414 22.43182 22.56502 22.56576 22.57527 22.64749 22.64978 22.65509 22.66186 22.66503 22.66817 22.67226 22.70263 22.70853 22.73816 22.74295 41.57462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O 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 -0.215892 -0.143178 -0.143227 -0.031725 -0.506370 -0.506356 0.297257 0.297262 0.110843 -0.746971 -0.740958 -0.757743 -0.744276 -0.744346 -0.757748 -0.740919 0.205392 0.205416 0.198234 0.221451 0.219806 0.219788 0.221479 0.216657 0.213295 0.216658 0.205656 0.216584 0.211654 0.209227 0.200130 0.265496 0.197280 0.203683 0.258350 0.258471 0.203658 0.197271 0.265387 0.200163 0.209279 0.211632 0.216595 0.205654 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 -0.215892 0.062215 0.062189 0.166508 -0.065112 -0.065089 0.297257 0.297262 0.110843 -0.100361 -0.107064 -0.082889 -0.084963 -0.084946 -0.082920 -0.107038 0.00000 -4.12058836e-06 9.13274445e-01 -6.81740133e-01 1.77788506e+02 1.20853237e-03 1.66320924e+02 5.95973364e-04 -1.35889286e+00 1.37624876e+02 -8.9112 -0.0007 -0.0006 -0.0005 15.6403 18.3318 44.5204 65.7307 95.5148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4327 65.6557 95.4727 101.2524 115.8601 140.0768 173.6026 190.3090 190.5179 216.8481 223.4787 230.9087 245.3071 250.6088 252.0191 266.3339 267.1640 284.2828 304.5963 316.4333 329.1089 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