Gaussian 09 GINC-KIMIK2076 CBGUSER 000226167 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:12,7,20,18,19,16,17,13,14,9,10,5,15,11,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:38OOO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s6;s6;;s7;s9s11;s10s11;s11;s15;s15;s16;s17;s18s19;s5;s5;s7;s7;s9;s10;s12;s12;s12;s13;s14;s1;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22714.inp" -scrdir="/scratch/" chk=000226167.chk nprocshared=4 mem=3GB #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 000226167 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 4 32 8 35 8 5 6 8 7 21 22 9 10 12 23 24 13 25 14 26 13 14 15 27 28 29 30 31 16 17 18 33 19 34 20 36 20 37 38 1.4311 0.9892 1.3676 0.998 1.2085 1.5397 1.5172 1.5483 1.5329 1.1089 1.1113 1.4016 1.4026 1.5261 1.1095 1.1085 1.3961 1.0946 1.3948 1.093 1.4032 1.4047 1.48 1.0967 1.0963 1.0966 1.0895 1.0893 1.4039 1.4039 1.3972 1.0889 1.3972 1.089 1.3987 1.0888 1.3987 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 5 5 6 4 4 4 7 7 21 4 4 9 5 5 5 12 12 23 2 2 3 6 6 13 6 6 14 13 13 14 7 7 7 27 27 28 9 9 11 10 10 11 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 35 5 6 8 6 8 8 7 21 22 21 22 22 9 10 10 12 23 24 23 24 24 3 4 4 13 25 25 14 26 26 14 15 15 27 28 29 28 29 29 11 30 30 11 31 31 16 17 17 18 33 33 19 34 34 20 36 36 20 37 37 19 38 38 111.4052 112.5009 110.3181 105.8521 106.1508 112.0569 109.6764 112.5511 113.4717 109.4539 107.9522 110.3636 109.5224 105.7621 119.8699 120.3226 119.7931 111.2831 109.6592 110.5232 109.5722 109.5519 106.1157 120.6276 113.1265 126.1814 120.1316 119.6207 120.2473 120.1123 120.096 119.7858 119.6094 120.2393 120.1512 111.0646 111.8147 111.7386 107.3125 107.2576 107.4067 120.1651 119.8986 119.9347 120.188 119.972 119.8394 120.1116 120.1199 119.7685 119.9666 119.898 120.1344 119.9666 119.8944 120.1373 120.1936 119.8411 119.9653 120.1937 119.8409 119.9654 119.9105 120.0449 120.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 35 35 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 10 10 4 4 9 9 5 5 5 23 23 23 24 24 24 6 6 25 25 6 6 26 26 14 14 15 15 13 13 15 15 13 13 14 14 11 11 17 17 11 11 16 16 15 15 33 33 15 15 34 34 16 16 36 36 17 17 37 37 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 8 3 4 7 21 22 7 21 22 7 21 22 9 10 9 10 9 10 2 3 2 3 2 3 12 23 24 12 23 24 12 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 16 17 16 17 18 33 18 33 19 34 19 34 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 79.0405 -159.5324 -39.7122 -2.6496 -179.9036 -57.5562 178.6842 64.0215 -175.2215 61.0189 -53.6438 59.0221 -64.7375 -179.4002 -7.889 173.494 112.4103 -66.2068 -123.4211 57.9618 -169.644 13.2837 71.1815 -105.8909 -54.2919 128.6358 -179.1411 59.4641 -57.1816 -55.8791 -177.2739 66.0805 60.1629 -61.2319 -177.8776 -178.4186 1.795 0.2059 -179.5806 178.513 -2.3676 -0.1052 179.0143 -179.5407 60.6142 -59.8165 -58.0952 -177.9403 61.6291 57.938 -61.907 177.6623 -0.0992 -179.6284 179.6859 0.1567 -0.1021 -179.8153 -179.2243 1.0626 -0.1076 179.4214 179.9689 -0.502 0.2084 179.9219 -179.8681 -0.1546 -57.3066 122.6765 122.7704 -57.2465 -179.8966 -0.2595 0.1203 179.7574 -179.9089 -0.3765 0.0742 179.6066 -0.1989 179.818 -179.8352 0.1817 -0.1909 179.77 -179.7222 0.2388 0.0826 -179.8871 -179.9343 0.096 0.1129 -179.9174 -179.848 0.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10409 LenP2D= 33279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.21D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00316 0.00347 0.00409 0.00449 0.00732 0.00937 0.01566 0.01724 0.01733 0.02032 0.02047 0.02061 0.02080 0.02085 0.02089 0.02098 0.02102 0.02106 0.02108 0.02112 0.02112 0.02118 0.02118 0.02156 0.02195 0.03640 0.03654 0.04360 0.04747 0.04892 0.05514 0.05553 0.06039 0.07604 0.08111 0.08353 0.08570 0.12148 0.12346 0.14206 0.15545 0.15915 0.15992 0.15993 0.15995 0.15999 0.16000 0.16006 0.16008 0.16024 0.16087 0.16097 0.16763 0.17974 0.18248 0.21885 0.21955 0.22001 0.22047 0.22317 0.22826 0.23220 0.24124 0.24532 0.25001 0.25051 0.25435 0.26816 0.27958 0.29449 0.29749 0.30797 0.32477 0.32619 0.32748 0.32941 0.32989 0.34059 0.34085 0.34240 0.34327 0.34770 0.34878 0.34900 0.34926 0.34936 0.34947 0.35006 0.35229 0.36848 0.41586 0.41609 0.41750 0.41889 0.42772 0.45176 0.45210 0.45243 0.45575 0.45683 0.45895 0.46282 0.47727 0.48423 0.49302 0.51254 0.85248 RFO step: Lambda=-3.53862506D-08. 1 2 0.00069379 0.00000034 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.76663 1.88378 2.62473 1.88213 2.36935 2.93486 2.93057 2.91874 2.91520 2.08887 2.09177 2.67344 2.68001 2.91678 2.08865 2.09581 2.66419 2.06670 2.66184 2.06929 2.68542 2.68775 2.81831 2.08861 2.09121 2.09045 2.07100 2.07077 2.68855 2.68864 2.66655 2.07103 2.66657 2.07123 2.67278 2.07086 2.67271 2.07090 2.07040 1.88355 1.91248 1.87166 1.93217 1.86141 1.93691 1.96387 1.89659 1.99332 1.89889 1.85147 1.92561 1.91666 1.87292 2.08770 2.12309 2.07176 1.95119 1.89778 1.91470 1.92224 1.90714 1.86898 2.13791 1.99014 2.15504 2.10426 2.06971 2.10920 2.10337 2.09489 2.08493 2.05216 2.11617 2.11486 1.94135 1.94212 1.93653 1.88129 1.88047 1.87935 2.11744 2.07913 2.08623 2.11737 2.07966 2.08574 2.11136 2.11130 2.06052 2.11187 2.08577 2.08508 2.11213 2.08578 2.08481 2.09950 2.08915 2.09449 2.09923 2.08936 2.09454 2.08311 2.10004 2.10003 2.48270 -1.68520 0.37509 -0.03268 3.09466 -1.06288 3.06064 1.05061 3.10801 0.94834 -1.06169 0.97855 -1.18112 3.09204 -0.09629 3.08411 1.97996 -1.12283 -2.13500 1.04540 2.88001 -0.27599 0.83250 -2.32350 -1.31963 1.80755 3.07016 0.94416 -1.09450 -1.06780 3.08938 1.05073 0.99318 -1.13282 3.11171 -3.10889 0.02806 -0.00496 3.13198 3.10717 -0.03655 0.00404 -3.13968 3.14137 1.04348 -1.04872 -1.02995 -3.12785 1.06314 1.01847 -1.07942 3.11156 0.00187 -3.10956 -3.13497 0.03678 -0.00001 -3.11013 -3.13948 0.03358 0.00215 3.11347 -3.13916 -0.02785 -0.00308 3.10694 3.13824 -0.03493 -0.57823 2.56214 2.56364 -0.57917 3.14004 -0.03454 -0.00037 3.10824 -3.14132 -0.03269 -0.00091 3.10772 0.00110 3.13230 -3.10752 0.02368 0.00147 3.13209 -3.10718 0.02344 -0.00055 3.14123 -3.13172 0.01006 -0.00072 3.14069 -3.13131 0.01010 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00003 -0.00005 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00064 0.00041 0.00050 -0.00001 0.00005 0.00002 -0.00001 0.00005 0.00002 0.00003 0.00009 0.00006 0.00011 0.00021 0.00006 0.00016 -0.00006 -0.00018 -0.00001 -0.00013 -0.00016 -0.00016 -0.00015 -0.00024 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 -0.00005 -0.00007 -0.00015 -0.00016 -0.00007 -0.00006 0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00003 0.00008 0.00007 0.00010 0.00009 0.00026 0.00018 0.00024 0.00015 -0.00004 -0.00002 0.00004 0.00006 0.00004 0.00000 -0.00004 -0.00008 -0.00001 -0.00003 -0.00004 -0.00005 0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00004 0.00004 0.00000 -0.00007 0.00014 -0.00018 0.00013 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00004 -0.00002 -0.00011 -0.00007 -0.00007 0.00003 0.00023 0.00007 -0.00003 -0.00010 0.00008 -0.00003 0.00000 -0.00009 0.00011 -0.00003 -0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00014 -0.00030 -0.00013 0.00007 0.00008 0.00077 0.00064 0.00070 0.00096 0.00083 0.00089 0.00069 0.00056 0.00062 -0.00008 0.00004 -0.00023 -0.00010 -0.00007 0.00005 0.00083 0.00084 0.00089 0.00089 0.00078 0.00079 -0.00008 -0.00002 -0.00006 -0.00001 0.00005 0.00001 0.00002 0.00008 0.00004 0.00012 0.00027 0.00001 0.00015 -0.00010 -0.00015 0.00003 -0.00002 -0.00015 -0.00014 -0.00013 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00020 -0.00001 -0.00001 -0.00016 -0.00016 -0.00005 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 0.00005 0.00003 0.00008 0.00006 0.00033 0.00028 0.00029 0.00024 -0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00005 0.00003 2.76660 1.88374 2.62477 1.88213 2.36928 2.93500 2.93039 2.91887 2.91520 2.08888 2.09176 2.67344 2.68002 2.91681 2.08864 2.09577 2.66419 2.06670 2.66184 2.06929 2.68542 2.68776 2.81832 2.08862 2.09123 2.09046 2.07101 2.07077 2.68856 2.68865 2.66656 2.07104 2.66658 2.07124 2.67279 2.07087 2.67271 2.07091 2.07040 1.88347 1.91251 1.87164 1.93206 1.86134 1.93684 1.96390 1.89682 1.99340 1.89885 1.85137 1.92569 1.91662 1.87292 2.08761 2.12321 2.07173 1.95118 1.89774 1.91476 1.92221 1.90713 1.86900 2.13796 1.99011 2.15501 2.10428 2.06973 2.10916 2.10337 2.09489 2.08492 2.05212 2.11618 2.11489 1.94135 1.94211 1.93655 1.88129 1.88047 1.87934 2.11745 2.07909 2.08625 2.11741 2.07960 2.08575 2.11137 2.11133 2.06048 2.11190 2.08578 2.08503 2.11216 2.08580 2.08476 2.09951 2.08912 2.09452 2.09923 2.08933 2.09456 2.08309 2.10005 2.10005 2.48256 -1.68550 0.37496 -0.03261 3.09474 -1.06211 3.06128 1.05132 3.10897 0.94917 -1.06079 0.97924 -1.18056 3.09266 -0.09638 3.08415 1.97973 -1.12292 -2.13508 1.04545 2.88085 -0.27514 0.83338 -2.32261 -1.31885 1.80834 3.07007 0.94414 -1.09455 -1.06782 3.08944 1.05074 0.99320 -1.13273 3.11175 -3.10876 0.02832 -0.00495 3.13213 3.10707 -0.03670 0.00407 -3.13971 3.14122 1.04333 -1.04886 -1.03017 -3.12806 1.06293 1.01826 -1.07963 3.11136 0.00186 -3.10958 -3.13512 0.03662 -0.00006 -3.11017 -3.13949 0.03359 0.00213 3.11345 -3.13922 -0.02790 -0.00303 3.10697 3.13832 -0.03486 -0.57791 2.56242 2.56394 -0.57893 3.14001 -0.03455 -0.00034 3.10828 -3.14130 -0.03269 -0.00094 3.10766 0.00109 3.13228 -3.10754 0.02364 0.00148 3.13205 -3.10715 0.02343 -0.00056 3.14123 -3.13171 0.01008 -0.00071 3.14068 -3.13126 0.01014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.002690 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.195000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 4 32 8 35 8 5 6 8 7 21 22 9 10 12 23 24 13 25 14 26 13 14 15 27 28 29 30 31 16 17 18 33 19 34 20 36 20 37 38 1.464 0.9969 1.3889 0.996 1.2538 1.5531 1.5508 1.5445 1.5427 1.1054 1.1069 1.4147 1.4182 1.5435 1.1053 1.1091 1.4098 1.0936 1.4086 1.095 1.4211 1.4223 1.4914 1.1052 1.1066 1.1062 1.0959 1.0958 1.4227 1.4228 1.4111 1.0959 1.4111 1.096 1.4144 1.0959 1.4143 1.0959 1.0956 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 5 5 6 4 4 4 7 7 21 4 4 9 5 5 5 12 12 23 2 2 3 6 6 13 6 6 14 13 13 14 7 7 7 27 27 28 9 9 11 10 10 11 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 35 5 6 8 6 8 8 7 21 22 21 22 22 9 10 10 12 23 24 23 24 24 3 4 4 13 25 25 14 26 26 14 15 15 27 28 29 28 29 29 11 30 30 11 31 31 16 17 17 18 33 33 19 34 34 20 36 36 20 37 37 19 38 38 107.9193 109.5768 107.2382 110.7054 106.6511 110.9766 112.5215 108.6665 114.2089 108.7982 106.0813 110.3295 109.8165 107.3103 119.6161 121.6443 118.7031 111.7948 108.7348 109.7043 110.136 109.2708 107.0845 122.4935 114.0266 123.4745 120.565 118.5859 120.8485 120.514 120.0281 119.4578 117.5803 121.2473 121.1723 111.2309 111.2752 110.9551 107.7902 107.7429 107.6791 121.3204 119.1252 119.5321 121.3164 119.1555 119.5038 120.9718 120.9688 118.0593 121.0015 119.5056 119.4663 121.0163 119.5063 119.4508 120.2924 119.6993 120.0056 120.2769 119.7116 120.0086 119.3536 120.3234 120.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 35 35 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 10 10 4 4 9 9 5 5 5 23 23 23 24 24 24 6 6 25 25 6 6 26 26 14 14 15 15 13 13 15 15 13 13 14 14 11 11 17 17 11 11 16 16 15 15 33 33 15 15 34 34 16 16 36 36 17 17 37 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 8 3 4 7 21 22 7 21 22 7 21 22 9 10 9 10 9 10 2 3 2 3 2 3 12 23 24 12 23 24 12 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 16 17 16 17 18 33 18 33 19 34 19 34 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 142.2481 -96.5549 21.4911 -1.8725 177.311 -60.8984 175.3617 60.1958 178.0756 54.3358 -60.8302 56.0667 -67.6731 177.1609 -5.5172 176.7063 113.4434 -64.3331 -122.3268 59.8967 165.0127 -15.8129 47.6986 -133.127 -75.6095 103.5649 175.9071 54.0964 -62.71 -61.1807 177.0087 60.2022 56.905 -64.9056 178.2879 -178.1261 1.6076 -0.2841 179.4495 178.0277 -2.0943 0.2315 -179.8905 179.9872 59.7868 -60.0874 -59.012 -179.2124 60.9134 58.3541 -61.8463 178.2794 0.1073 -178.1648 -179.6203 2.1076 -0.0004 -178.1975 -179.879 1.9239 0.1233 178.3885 -179.8608 -1.5957 -0.1763 178.0146 179.8079 -2.0012 -33.1304 146.7997 146.886 -33.1839 179.9109 -1.9788 -0.0211 178.0892 -179.9845 -1.8727 -0.0524 178.0593 0.0632 179.4678 -178.0478 1.3567 0.0843 179.4555 -178.0285 1.3427 -0.0315 179.979 -179.4343 0.5763 -0.0414 179.9481 -179.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 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3.417218 2.829479 3.435948 2.874106 2.182544 4.279623 1.109052 2.757358 5.407621 4.796049 7.043369 2.177678 6.677944 6.193018 8.508179 9.402823 9.217752 10.776638 10.615290 11.334195 2.526222 3.098518 1.780967 0.000000 2.334072 4.905210 4.196647 2.732245 3.781752 2.162893 4.913332 3.849450 1.093648 3.423230 3.460539 6.074031 2.182867 3.906573 4.719392 5.102341 5.903436 6.475592 7.124716 7.377105 4.412884 3.521455 4.715188 5.461174 0.000000 4.216628 2.448455 4.067834 2.804894 3.101202 2.182806 4.368600 2.955403 3.433764 1.095020 3.452395 5.247123 3.907888 2.168007 4.705285 5.892911 5.081663 7.111081 6.454058 7.358762 2.453783 3.642827 5.094241 4.357516 4.331700 0.000000 5.023825 5.227332 5.846977 4.788613 3.520972 6.065654 2.199880 5.170568 7.004225 6.593078 8.645289 1.105244 8.227319 7.879583 10.049927 10.746605 10.887450 12.104121 12.229099 12.796585 3.830307 3.797731 2.537592 2.522024 6.932645 6.201878 0.000000 4.999108 4.509150 5.749375 4.298685 2.822730 5.262675 2.201479 4.772180 6.341562 5.461070 7.558234 1.106619 7.392845 6.653229 8.885845 9.648246 9.617980 10.950901 10.923750 11.542438 2.635011 3.132592 3.112590 2.545898 6.536555 4.952956 1.787051 0.000000 4.478984 5.336018 5.990448 4.252587 2.820045 5.244256 2.197128 5.134508 5.995522 5.810310 7.552031 1.106217 7.102277 6.945489 8.883830 9.425702 9.835377 10.757701 11.118272 11.545648 3.190757 2.586410 2.546042 3.104666 5.938472 5.627067 1.786189 1.786572 0.000000 4.774354 6.417925 6.119887 4.729991 5.654033 3.438211 7.037044 5.690409 2.166262 3.908513 2.180772 8.044320 1.095926 3.430008 2.753889 2.772686 4.060249 4.064491 5.032849 5.042101 5.918886 5.296969 7.041910 7.562934 2.504335 5.003477 9.022614 8.287009 7.829203 0.000000 5.915903 4.802297 6.041335 4.756572 5.187582 3.440186 6.633571 5.125948 3.908389 2.165377 2.181474 7.393611 3.429436 1.095804 2.753127 4.058907 2.773051 5.031356 4.064488 5.041282 4.602768 5.336398 7.271774 6.780602 5.001838 2.481161 8.429982 7.054161 7.545310 4.343633 0.000000 0.996851 3.698053 2.120273 2.008776 3.209659 2.948912 3.574695 2.318662 3.184980 4.226997 5.477492 5.047605 4.538191 5.319292 6.897577 7.578899 7.822710 8.956735 9.164474 9.677953 4.083719 3.572024 3.110723 3.758166 2.704175 4.603586 5.599154 5.694009 5.293413 5.075238 6.295629 0.000000 6.732015 7.972222 8.132028 6.464031 7.045159 5.046364 8.526596 7.506800 4.062374 5.028122 2.749506 9.265642 2.771919 4.055698 2.181990 1.095943 3.435969 2.171100 3.915050 3.438896 7.071024 6.531706 8.690124 9.130608 4.568550 6.030193 10.321431 9.333227 8.919600 2.288529 4.554179 7.187308 0.000000 7.424878 6.554076 7.371006 6.491019 7.224355 5.041937 8.681623 6.729260 5.025612 4.057595 2.749520 9.571732 4.054527 2.770635 2.182129 3.436059 1.096049 3.914805 2.171029 3.438721 6.777953 7.332062 9.194089 8.797169 6.035514 4.544593 10.599625 9.303061 9.697417 4.555864 2.290357 7.624087 4.347102 0.000000 4.364941 0.995981 2.399401 3.323429 3.865219 3.941310 4.129330 1.961684 5.198872 3.843624 6.090808 5.312173 6.130811 5.035285 7.402364 8.623178 7.670529 9.862585 9.040925 10.055968 3.651287 4.921440 4.672694 3.375106 5.644776 3.197611 5.817089 5.219741 6.146213 7.112049 5.382674 4.207106 8.716156 6.948589 0.000000 9.186447 10.120243 10.378559 8.855622 9.433840 7.373901 10.942715 9.780142 6.464011 7.114676 4.708370 11.631730 5.092606 5.895927 3.454524 2.173543 3.914945 1.095853 3.436942 2.179806 9.341346 8.945097 11.159353 11.506721 6.994063 8.024907 12.707493 11.605507 11.278953 4.560147 6.033916 9.583183 2.493226 5.010651 10.790213 0.000000 9.709698 9.044497 9.802519 8.875382 9.561243 7.371040 11.057266 9.200228 7.113487 6.460667 4.708540 11.865007 5.895267 5.092046 3.454807 3.915307 2.173701 3.436985 1.095872 2.179819 9.110555 9.536336 11.552663 11.238705 8.036467 6.969940 12.923204 11.565985 11.890325 6.035600 4.560797 9.923271 5.010916 2.493242 9.421853 4.346085 0.000000 10.452689 10.578577 11.096320 9.862323 10.498835 8.312213 12.038309 10.496866 7.687879 7.686839 5.444285 12.772751 6.299371 6.299479 3.952901 3.444132 3.443974 2.183009 2.182970 1.095606 10.201253 10.220844 12.407061 12.421627 8.430840 8.411750 13.861671 12.584484 12.589085 6.049220 6.048528 10.754732 4.343438 4.343304 11.100346 2.515563 2.515577 0.000000 0.8341558 0.1332522 0.1302714 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10359 LenP2D= 33023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.22D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.725667592015 -882.779230918309 -0.053563326294 -883.029670791695 -0.250439873386 -882.907850413908 0.121820377788 -883.124693545004 -0.216843131097 -883.133622526070 -0.008928981066 -883.133985109181 -0.000362583111 -883.134084963196 -0.000099854014 -883.134094632328 -0.000009669132 -883.134136720917 -0.000042088589 -883.134136786271 -0.000000065354 -883.134137095998 -0.000000309727 -883.134137201665 -0.000000105667 -883.134137236588 -0.000000034924 -883.134137237854 -0.000000001266 -883.134137237953 -0.000000000099 -883.134137238003 -0.000000000049 -883.134137237992 0.000000000011 -883.134137238 18 8.796381697299e+02 -4.977937471482e+03 1.755900693999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23220399e-01 -4.44914110e-01 -7.52145827e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006838554 0.004634719 0.023145042 -0.008854666 -0.008380231 -0.025072823 0.043287714 0.046924117 0.024122402 0.000811876 0.007925091 -0.002605031 -0.002366997 -0.011096182 -0.004789436 0.004724010 0.000296705 -0.004209145 0.001967063 0.004506625 0.001136787 -0.031005776 -0.036449542 -0.011572466 0.004958034 0.002945316 0.012693241 0.003130626 -0.004654332 -0.009392035 -0.010966786 -0.000631358 -0.000533913 0.005497679 -0.002795033 0.000565423 -0.001219477 -0.001806965 0.004667441 -0.001297337 0.000983529 -0.005205519 0.010576886 0.000721781 0.000286120 0.000866700 -0.002115692 0.006039317 0.000832144 0.002246206 -0.005911449 -0.004872079 -0.006381699 0.006855726 -0.005225842 0.005709959 -0.007190866 -0.010887683 -0.000683784 -0.000377145 0.001228761 0.001391081 0.000181499 0.000391291 0.003734280 -0.000266206 -0.000587779 -0.001109353 -0.000617569 0.000148798 -0.000310863 -0.000765135 0.000543929 -0.000184293 -0.002750337 -0.000709967 -0.000505267 0.000746886 0.005882828 -0.000283470 0.000633559 -0.002021618 -0.001271096 -0.006034009 -0.003121896 -0.003387858 0.004180518 -0.002825487 0.000926202 0.002906421 -0.002566674 -0.001371919 -0.003178502 0.000622920 0.001664543 -0.002732193 0.003087329 -0.002521870 0.002390933 0.002836804 0.002935379 -0.002237557 0.000723581 -0.000912763 0.005194386 -0.002458074 -0.003233430 0.002819126 -0.002708937 0.002887556 -0.002974660 -0.005260452 -0.000346089 -0.000148831 0.046924117 0.009439194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.150093647370 -883.150120778352 -0.000027130982 -883.150120532412 0.000000245940 -883.150121000225 -0.000000467813 -883.150121010677 -0.000000010452 -883.150121015253 -0.000000004576 -883.150121015415 -0.000000000162 -883.150121015417 -0.000000000001 -883.150121015446 -0.000000000029 -883.150121015 9 8.787001623481e+02 -4.940606066813e+03 1.737661848478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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0.00800 -0.09078 0.00564 -0.02952 -0.00956 0.00048 -0.00072 0.00047 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85942 0.94083 0.93430 1.31616 1.08031 1.04757 0.51001 0.30261 0.35011 1.13235 0.85937 0.95258 0.89227 1.25393 1.18073 1.01537 0.49356 0.39844 0.23246 1.13254 0.85915 0.97590 0.85864 1.03667 1.07455 1.26286 0.36286 0.24312 0.43345 1.17446 0.81375 0.73629 0.60456 0.89373 0.88813 0.73471 0.02079 0.06334 0.00832 1.17431 0.81415 0.72808 0.62845 0.87883 0.84418 0.93527 0.07200 0.10192 0.20560 1.17440 0.81383 0.75083 0.44371 0.87309 0.78304 0.92480 -0.16205 0.20492 -0.17908 1.17427 0.81427 0.72262 0.62071 0.85184 0.87711 0.93296 0.08742 0.08914 0.19706 1.17469 0.81381 0.80786 0.28803 0.72624 0.88305 0.80865 0.17754 0.12084 0.10276 1.17438 0.81398 0.74957 0.57433 0.92212 0.75184 0.93979 0.05695 0.24168 0.18810 1.17436 0.81396 0.74886 0.56394 0.92837 0.76204 0.93049 0.05273 0.24065 0.16510 1.17437 0.81386 0.75476 0.45851 0.90757 0.77096 0.91966 -0.11850 0.20653 -0.24270 1.17426 0.81436 0.72416 0.69180 0.91289 0.87179 0.91607 0.21762 0.15100 0.22660 1.17438 0.81397 0.74891 0.57380 0.92598 0.76473 0.92308 0.10070 0.23914 0.12978 1.17437 0.81396 0.74803 0.57798 0.92314 0.76714 0.92481 0.08713 0.24525 0.15111 1.17437 0.81386 0.75496 0.44870 0.90586 0.79421 0.89707 -0.11845 0.12799 -0.13686 1.17438 0.81401 0.75128 0.55945 0.92268 0.79171 0.89729 0.07517 0.22170 0.18943 1.17438 0.81401 0.75125 0.55894 0.92339 0.79342 0.89498 0.07488 0.22968 0.18094 1.17442 0.81413 0.75475 0.52751 0.91954 0.78404 0.90022 0.02595 0.22355 0.11171 1.17442 0.81412 0.75466 0.52734 0.91905 0.78299 0.90184 0.02071 0.21578 0.12559 1.17442 0.81416 0.75559 0.53136 0.93736 0.78024 0.88388 0.14813 0.19534 0.02124 0.51283 0.26449 0.50990 0.26204 0.51141 0.24848 0.51505 0.28575 0.51052 0.20973 0.51398 0.22729 0.51117 0.26989 0.51093 0.28072 0.51055 0.27460 0.51642 0.24477 0.51668 0.24554 0.47302 0.16097 0.51671 0.24405 0.51692 0.24530 0.46985 0.14279 0.51613 0.25803 0.51618 0.25849 0.51586 0.25439 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.473648 -0.411063 -0.239734 0.061926 -0.382784 0.372518 -0.367416 0.096527 -0.412736 -0.380505 0.354983 -0.700544 -0.394471 -0.412912 0.338292 -0.397103 -0.395862 -0.235806 -0.236498 -0.241727 0.222673 0.228063 0.240108 0.199193 0.279744 0.258725 0.218946 0.208356 0.214850 0.238802 0.237781 0.366010 0.239236 0.237783 0.387365 0.225844 0.225332 0.229750 0.00000 -2.10056158e-01 -7.63735372e-02 -8.58101256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5339 -0.1941 -2.1811 2.2538 -108.5104 -123.4314 -106.9706 -0.4775 -8.3718 -5.5506 4.4604 -10.4606 6.0002 -0.4775 -8.3718 -5.5506 -115.5493 4.1858 -0.7587 -8.1175 -8.6551 -26.7441 -18.8260 25.0543 1.1195 2.5988 -8819.5317 -1016.2031 -794.5204 97.3933 -8.5575 33.0729 27.2435 14.0963 6.4979 -1852.6187 -1598.1959 -254.7903 -115.9867 0.6378 102.0544 0 -883.150121 4.212E-9 1.706E-5 3.3161756,-7.7771756,4.461,-0.3550346,-6.2242183,-4.1267236 C01 [X(C17H18O3)] -0.2100562 -0.0763735 -0.8581013 @ -0.000000434 0.000018032 -0.000005645 -0.000008637 -0.000010249 -0.000025807 -0.000012154 -0.000046223 -0.000014553 -0.000074175 -0.000026585 0.000034796 0.000011092 -0.000026109 -0.000005017 0.000062478 0.000010231 -0.000013788 0.000010322 0.000023765 -0.000005289 0.000035530 0.000102441 -0.000003818 0.000015352 -0.000010952 -0.000002417 -0.000012502 -0.000010695 -0.000003051 -0.000014091 0.000002822 0.000000140 0.000007978 -0.000002289 0.000017113 -0.000000930 0.000004572 -0.000001001 0.000008018 -0.000001254 0.000007323 0.000009226 -0.000004816 0.000001833 0.000000996 0.000005759 -0.000003593 0.000000897 -0.000008802 0.000000326 -0.000006745 0.000004270 0.000003300 -0.000007750 -0.000010219 -0.000002639 -0.000001668 -0.000002756 0.000000656 -0.000003992 -0.000001276 0.000001619 -0.000001029 0.000015044 0.000006453 -0.000001974 -0.000001338 0.000008317 -0.000003622 -0.000012493 0.000010047 -0.000005339 0.000020607 0.000002116 -0.000000631 -0.000007526 -0.000003260 0.000008029 0.000003109 0.000005568 -0.000005504 -0.000006172 0.000000755 -0.000000385 -0.000000514 0.000015096 -0.000002216 0.000006109 0.000003298 -0.000000561 -0.000006867 -0.000005318 -0.000009946 -0.000002820 -0.000012651 0.000003103 0.000005852 0.000010142 0.000000624 -0.000007138 -0.000008005 -0.000000983 -0.000006538 -0.000015853 0.000003423 0.000000140 0.000008631 0.000001549 -0.000005240 -0.000006848 -0.000003350 -0.000003880 0.000001026 252.18009999999987 AuxInfo=1/0/N:12,7,20,18,19,16,17,13,14,9,10,5,15,11,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:38OOO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s6;s6;;s7;s9s11;s10s11;s11;s15;s15;s16;s17;s18s19;s5;s5;s7;s7;s9;s10;s12;s12;s12;s13;s14;s1;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226167 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,7,20,18,19,16,17,13,14,9,10,5,15,11,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:38OOO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s6;s6;;s7;s9s11;s10s11;s11;s15;s15;s16;s17;s18s19;s5;s5;s7;s7;s9;s10;s12;s12;s12;s13;s14;s1;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25738.inp" -scrdir="/scratch/" chk=000226167-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 000226167 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000044 0.089882 0.027891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.783052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.0939601584 236 552 236 72 72 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 38 38 38 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 0 252.18009999999987 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10.353047 8.614862 6.235391 5.820842 3.834237 11.159203 4.955966 4.425939 2.466668 2.819481 1.411089 2.441717 0.000000 9.368204 9.514305 10.025340 8.766727 9.415304 7.216608 10.953167 9.412310 6.608419 6.607358 4.348679 11.711827 5.228672 5.228728 2.857294 2.450510 2.450296 1.414374 1.414335 0.000000 3.384839 2.692651 4.084079 2.177212 1.105382 2.738291 2.187811 2.872375 3.962851 2.836084 5.018199 2.818684 4.936304 4.088064 6.394679 7.275867 7.106898 8.600827 8.457935 9.133727 0.000000 2.620752 3.957114 4.477914 2.142348 1.106916 2.749211 2.182391 3.493830 3.430324 3.486924 5.035054 2.777331 4.526824 4.568420 6.412871 6.995459 7.418723 8.368317 8.725257 9.153090 1.781928 0.000000 2.588284 4.007098 3.817905 2.790492 2.167184 4.240183 1.105266 3.334326 4.981188 5.172657 7.018355 2.185989 6.337610 6.487604 8.487356 9.156156 9.425173 10.561812 10.795972 11.318339 3.089173 2.534085 0.000000 3.417218 2.829479 3.435947 2.874106 2.182543 4.279623 1.109052 2.757358 5.407621 4.796049 7.043369 2.177678 6.677944 6.193018 8.508180 9.402823 9.217752 10.776638 10.615291 11.334196 2.526222 3.098518 1.780967 0.000000 2.334072 4.905210 4.196647 2.732245 3.781752 2.162893 4.913333 3.849451 1.093648 3.423231 3.460538 6.074031 2.182867 3.906573 4.719393 5.102341 5.903436 6.475591 7.124716 7.377105 4.412883 3.521455 4.715188 5.461174 0.000000 4.216628 2.448455 4.067832 2.804894 3.101201 2.182806 4.368600 2.955403 3.433764 1.095020 3.452395 5.247122 3.907888 2.168008 4.705285 5.892912 5.081664 7.111081 6.454059 7.358763 2.453782 3.642827 5.094241 4.357516 4.331699 0.000000 5.023825 5.227332 5.846977 4.788613 3.520972 6.065654 2.199880 5.170568 7.004226 6.593079 8.645289 1.105245 8.227319 7.879583 10.049928 10.746606 10.887450 12.104121 12.229099 12.796586 3.830307 3.797731 2.537592 2.522024 6.932646 6.201877 0.000000 4.999107 4.509150 5.749375 4.298684 2.822729 5.262674 2.201479 4.772179 6.341562 5.461070 7.558234 1.106619 7.392844 6.653229 8.885845 9.648246 9.617980 10.950901 10.923749 11.542438 2.635011 3.132591 3.112590 2.545898 6.536555 4.952956 1.787052 0.000000 4.478984 5.336018 5.990447 4.252586 2.820045 5.244255 2.197128 5.134508 5.995522 5.810309 7.552031 1.106217 7.102277 6.945489 8.883830 9.425702 9.835376 10.757700 11.118272 11.545648 3.190757 2.586410 2.546042 3.104666 5.938472 5.627066 1.786190 1.786571 0.000000 4.774354 6.417925 6.119887 4.729991 5.654033 3.438211 7.037044 5.690410 2.166262 3.908513 2.180771 8.044320 1.095926 3.430008 2.753889 2.772686 4.060249 4.064490 5.032849 5.042100 5.918886 5.296970 7.041911 7.562934 2.504336 5.003477 9.022615 8.287009 7.829203 0.000000 5.915903 4.802297 6.041334 4.756573 5.187582 3.440186 6.633571 5.125948 3.908389 2.165377 2.181475 7.393610 3.429436 1.095804 2.753127 4.058908 2.773051 5.031356 4.064489 5.041283 4.602768 5.336398 7.271774 6.780602 5.001838 2.481161 8.429982 7.054160 7.545309 4.343633 0.000000 0.996851 3.698053 2.120273 2.008777 3.209659 2.948913 3.574696 2.318663 3.184981 4.226998 5.477492 5.047605 4.538191 5.319293 6.897577 7.578899 7.822710 8.956735 9.164475 9.677953 4.083720 3.572025 3.110723 3.758167 2.704175 4.603586 5.599154 5.694010 5.293413 5.075238 6.295629 0.000000 6.732015 7.972222 8.132028 6.464031 7.045159 5.046363 8.526596 7.506800 4.062374 5.028122 2.749505 9.265641 2.771919 4.055697 2.181990 1.095942 3.435969 2.171099 3.915050 3.438896 7.071024 6.531707 8.690124 9.130608 4.568550 6.030193 10.321431 9.333226 8.919600 2.288528 4.554179 7.187308 0.000000 7.424879 6.554076 7.371006 6.491020 7.224355 5.041937 8.681623 6.729260 5.025612 4.057596 2.749521 9.571732 4.054527 2.770635 2.182129 3.436060 1.096049 3.914805 2.171029 3.438721 6.777954 7.332063 9.194090 8.797169 6.035515 4.544594 10.599625 9.303061 9.697416 4.555864 2.290357 7.624087 4.347102 0.000000 4.364942 0.995982 2.399401 3.323430 3.865219 3.941311 4.129331 1.961684 5.198872 3.843624 6.090808 5.312173 6.130811 5.035286 7.402365 8.623179 7.670529 9.862585 9.040925 10.055968 3.651288 4.921440 4.672695 3.375107 5.644777 3.197611 5.817089 5.219741 6.146214 7.112049 5.382674 4.207107 8.716157 6.948589 0.000000 9.186447 10.120243 10.378559 8.855622 9.433841 7.373901 10.942715 9.780143 6.464011 7.114677 4.708371 11.631731 5.092607 5.895928 3.454524 2.173543 3.914946 1.095853 3.436943 2.179806 9.341347 8.945097 11.159354 11.506722 6.994063 8.024908 12.707494 11.605507 11.278953 4.560147 6.033917 9.583184 2.493226 5.010652 10.790214 0.000000 9.709698 9.044496 9.802518 8.875382 9.561243 7.371040 11.057266 9.200228 7.113487 6.460667 4.708540 11.865007 5.895267 5.092045 3.454806 3.915308 2.173701 3.436986 1.095872 2.179819 9.110555 9.536336 11.552663 11.238705 8.036467 6.969940 12.923204 11.565985 11.890325 6.035599 4.560797 9.923271 5.010916 2.493242 9.421852 4.346086 0.000000 10.452689 10.578577 11.096319 9.862323 10.498835 8.312213 12.038309 10.496866 7.687878 7.686839 5.444285 12.772750 6.299371 6.299479 3.952900 3.444132 3.443974 2.183009 2.182970 1.095606 10.201253 10.220844 12.407061 12.421627 8.430840 8.411750 13.861671 12.584484 12.589084 6.049219 6.048528 10.754732 4.343438 4.343303 11.100346 2.515563 2.515578 0.000000 C17H18O3 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 0 252.18009999999987 AuxInfo=1/0/N:12,7,20,18,19,16,17,13,14,9,10,5,15,11,6,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:38OOO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s6;s6;;s7;s9s11;s10s11;s11;s15;s15;s16;s17;s18s19;s5;s5;s7;s7;s9;s10;s12;s12;s12;s13;s14;s1;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8341559 0.1332522 0.1302714 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10359 LenP2D= 33023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.22D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.753813010206 -882.765831176559 -0.012018166352 -883.015032058125 -0.249200881566 -882.892387523123 0.122644535001 -883.132381369468 -0.239993846345 -883.148983121471 -0.016601752002 -883.149765504202 -0.000782382732 -883.149908782434 -0.000143278232 -883.149915388688 -0.000006606254 -883.150087904355 -0.000172515667 -883.150086032803 0.000001871553 -883.150088679007 -0.000002646204 -883.150088675271 0.000000003735 -883.150088710745 -0.000000035474 -883.150088714879 -0.000000004134 -883.150088715249 -0.000000000370 -883.150088715293 -0.000000000044 -883.150088715322 -0.000000000029 -883.150088715 18 8.787002367838e+02 -4.940606272701e+03 1.737661987043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729742. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.75D+02 1.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.35D+01 2.19D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.71D-01 6.28D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.72D-04 1.09D-03. 81 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.16D-08 2.62D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.01D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.23D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.543 7.015 154.328 8.070 -25.447 146.177 480.421 20.687 291.282 27.793 -84.155 300.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2966.900S Sat Dec 9 10:10:06 2017 -18.83453 -18.78991 -18.76461 -10.05534 -9.98851 -9.92133 -9.91939 -9.91925 -9.90874 -9.90857 -9.90840 -9.90803 -9.90802 -9.90711 -9.90693 -9.90687 -9.90479 -9.90009 -9.88934 -9.88108 -1.04211 -0.96502 -0.93576 -0.79202 -0.77339 -0.73649 -0.70680 -0.68127 -0.67902 -0.67310 -0.64564 -0.61178 -0.57826 -0.56149 -0.54738 -0.53505 -0.52458 -0.51759 -0.48687 -0.48015 -0.45583 -0.43932 -0.42652 -0.41904 -0.41677 -0.40146 -0.39564 -0.39300 -0.38606 -0.37917 -0.37387 -0.37174 -0.36552 -0.34879 -0.33848 -0.33535 -0.33130 -0.32003 -0.31386 -0.30770 -0.30314 -0.29873 -0.29328 -0.28973 -0.28823 -0.28270 -0.26047 -0.24615 -0.23142 -0.22877 -0.22778 -0.20279 -0.07594 -0.05896 -0.04316 -0.03677 -0.01018 0.01702 0.05179 0.08098 0.09012 0.09169 0.09654 0.10853 0.11170 0.12156 0.12843 0.13090 0.13184 0.13568 0.14057 0.14638 0.14838 0.15370 0.16987 0.17440 0.17992 0.18181 0.19025 0.19435 0.19847 0.20516 0.20771 0.21344 0.21579 0.21699 0.23261 0.23972 0.24928 0.24968 0.26127 0.26788 0.27134 0.27869 0.28121 0.28365 0.29847 0.30634 0.31001 0.31120 0.32056 0.33269 0.33462 0.33709 0.34424 0.35229 0.35493 0.36040 0.36897 0.37304 0.38009 0.38151 0.38914 0.39148 0.39447 0.39975 0.40467 0.40883 0.42349 0.42709 0.43645 0.44038 0.44335 0.45037 0.45773 0.46870 0.47286 0.48178 0.48922 0.50077 0.50973 0.51908 0.52783 0.54879 0.55706 0.58301 0.59334 0.59481 0.60653 0.61365 0.62164 0.63036 0.63443 0.64191 0.65939 0.66079 0.67581 0.70452 0.71831 0.74963 0.76467 0.78004 0.78779 0.80586 0.80986 0.82854 0.85203 0.86836 0.87908 0.90055 0.90748 0.92429 0.92894 0.93600 0.95434 0.96235 0.97105 0.99111 1.00355 1.03257 1.03775 1.05410 1.06316 1.07690 1.07770 1.09708 1.11148 1.12712 1.13700 1.15793 1.17163 1.19661 1.22085 1.23215 1.24293 1.25888 1.28610 1.29432 1.31570 1.39593 1.43011 1.48224 1.49238 1.60633 1.70402 1.80696 22.28180 22.40901 22.45910 22.53328 22.55360 22.55540 22.58040 22.59975 22.62599 22.64937 22.67168 22.67673 22.68047 22.71478 22.73961 22.77235 22.80133 41.43980 41.52044 41.57430 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.473716 -0.410996 -0.239707 0.062160 -0.382595 0.372395 -0.367420 0.096303 -0.412707 -0.380445 0.354921 -0.700516 -0.394464 -0.412830 0.338377 -0.397126 -0.395895 -0.235869 -0.236447 -0.241723 0.222604 0.228001 0.240079 0.199171 0.279734 0.258710 0.218943 0.208335 0.214835 0.238793 0.237761 0.366013 0.239223 0.237805 0.387368 0.225868 0.225312 0.229748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.107703 -0.023628 -0.239707 0.062160 0.068010 0.372395 0.071830 0.096303 -0.132973 -0.121735 0.354921 -0.058402 -0.155672 -0.175069 0.338377 -0.157904 -0.158090 -0.010002 -0.011135 -0.011975 0.00000 -1.92179272e-01 4.80424541e-01 -7.19948228e-01 3.05542948e+02 7.01471789e+00 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