Gaussian 09 GINC-KIMIK2035 CBGUSER 000227435 EM64L-G09RevD.01 7-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 252.18009999999987 0 1 AuxInfo=1/0/N:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15727.inp" -scrdir="/scratch/" chk=000227435.chk nprocshared=4 mem=7500MB #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 000227435 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 18 18 18 19 19 19 20 20 20 16 18 17 20 16 5 6 21 22 7 8 9 10 11 16 12 23 14 24 15 25 13 26 13 27 28 17 29 17 30 19 31 32 33 34 35 36 37 38 1.3675 1.4315 1.361 1.4269 1.2369 1.4941 1.5144 1.0961 1.0995 1.395 1.3949 1.3832 1.3834 1.395 1.4565 1.3948 1.085 1.3948 1.0859 1.3949 1.0859 1.3949 1.0871 1.3948 1.0862 1.0861 1.395 1.0867 1.3949 1.0846 1.5138 1.0957 1.0955 1.0935 1.095 1.0951 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 5 5 6 6 21 4 4 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 3 2 2 14 1 1 1 19 19 31 18 18 18 33 33 34 2 2 2 36 36 37 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 6 21 22 21 22 22 7 8 8 9 10 10 11 16 16 12 23 23 14 24 24 15 25 25 13 26 26 13 27 27 12 28 28 17 29 29 17 30 30 3 7 7 14 15 15 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.7776 117.0684 113.8331 113.1242 108.2452 108.2332 109.2456 103.6234 121.1103 118.8954 119.9942 119.1662 119.1579 121.6759 119.9927 121.1431 118.8643 120.0121 121.8359 118.1372 119.164 121.6347 119.1958 119.1666 121.3298 119.5036 120.0017 120.6731 119.3252 119.9935 120.0304 119.9753 120.0058 120.0053 119.9888 120.0056 119.6697 120.3245 119.9935 116.1608 123.8457 124.1603 111.4873 124.3524 119.9792 120.0265 119.9944 109.0141 109.344 109.3928 109.8161 109.8493 109.4089 110.9658 110.5975 110.5873 108.864 108.854 106.8582 111.5515 111.554 107.167 112.274 106.965 106.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 20 20 17 17 17 6 6 21 21 22 22 5 5 21 21 22 22 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 23 23 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 29 29 10 10 30 30 1 1 1 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 3 7 19 31 32 14 15 36 37 38 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 23 12 23 14 24 14 24 15 25 15 25 13 26 13 26 1 3 1 3 13 27 13 27 17 29 17 29 17 30 17 30 12 28 12 28 11 28 11 28 2 15 2 15 2 14 2 14 33 34 35 33 34 35 33 34 35 -0.0046 -179.9415 -179.9954 -59.9295 59.8689 -179.9997 -0.0176 63.2322 -63.2215 179.9987 120.0464 -60.0021 -4.0492 175.9022 -118.2823 61.6692 90.0046 -89.9996 -143.3005 36.6953 -31.1103 148.8855 179.9467 -0.0243 -0.0042 -179.9752 -179.9486 -1.3708 0.0034 178.5812 -179.9889 0.8779 0.0154 -179.1178 179.994 -0.0433 -0.0103 179.9524 0.0021 -179.9736 179.9738 -0.0019 -90.0871 89.9762 89.9417 -89.995 -0.0004 179.6698 -178.6303 1.0399 -0.015 -179.8306 179.1396 -0.676 0.0049 -179.9992 -179.9586 0.0374 0.0008 -179.9167 179.9768 0.0593 -0.0017 179.9159 -179.6721 0.2455 179.9921 0.0099 -0.1936 179.8243 -179.9869 -0.0048 0.0174 179.9995 179.9827 -59.0933 59.0782 60.2086 -178.8674 -60.6959 -60.1636 60.7605 178.932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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= 10799 LenP2D= 34492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00250 0.00484 0.00683 0.01214 0.01334 0.01610 0.01688 0.02001 0.02059 0.02105 0.02150 0.02156 0.02157 0.02157 0.02159 0.02163 0.02166 0.02169 0.02179 0.02197 0.02203 0.02232 0.02280 0.02303 0.02366 0.04894 0.05238 0.05467 0.05533 0.05795 0.06216 0.06948 0.10108 0.10178 0.10692 0.11137 0.13464 0.13586 0.15096 0.15811 0.15952 0.15990 0.16000 0.16000 0.16002 0.16006 0.16011 0.16021 0.16027 0.16077 0.16137 0.16266 0.20621 0.21993 0.22016 0.22081 0.22631 0.22826 0.23204 0.24131 0.24357 0.24649 0.24857 0.25274 0.26124 0.26362 0.28820 0.30983 0.31225 0.33706 0.33819 0.33953 0.34106 0.34173 0.34205 0.34220 0.34231 0.34258 0.34347 0.34477 0.34990 0.35168 0.35230 0.35270 0.35296 0.35332 0.35405 0.35498 0.35906 0.38094 0.39789 0.41782 0.42332 0.42503 0.43862 0.45227 0.46390 0.46473 0.46610 0.46679 0.47252 0.48242 0.50026 0.52097 0.54543 0.58661 0.87523 RFO step: Lambda=-3.59605522D-08. 1 2 3 0.00223463 0.00000203 0.00000000 0.00000109 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.64685 2.82908 2.65759 2.76544 2.37657 2.89444 2.89189 2.08017 2.09243 2.70226 2.68539 2.68299 2.67610 2.69506 2.83384 2.66105 2.07228 2.66158 2.07350 2.66987 2.07057 2.65487 2.06883 2.67478 2.07084 2.06940 2.67555 2.06808 2.67895 2.06844 2.88262 2.08816 2.08788 2.08875 2.08524 2.08513 2.09344 2.09357 2.07879 2.01970 2.04882 1.98649 1.91938 1.88238 1.90890 1.89006 1.87291 2.18812 2.04073 2.05341 2.10890 2.11543 2.05876 2.09132 2.20418 1.98768 2.13365 2.06242 2.08712 2.11917 2.08592 2.07809 2.12069 2.07793 2.08454 2.11750 2.05684 2.10885 2.08941 2.09430 2.09943 2.08060 2.09788 2.10471 2.09008 2.12160 2.07151 2.08579 2.08431 2.11309 2.12275 1.98986 2.16918 2.01466 2.17664 2.09189 1.86263 1.89031 1.88781 1.96781 1.96721 1.88520 1.91420 1.93760 1.93913 1.89170 1.89138 1.88854 1.94480 1.94452 1.83570 1.91037 1.91367 1.91341 -0.02445 -3.11160 3.13890 -1.02118 1.01790 -3.13916 0.00226 1.06739 -1.07179 3.13962 1.99709 -1.19195 -0.15152 2.94262 -2.18868 0.90546 2.14833 -1.00832 -1.98053 1.14601 0.05525 -3.10140 3.06386 -0.07490 -0.02997 3.11445 -3.08944 0.05285 0.00848 -3.13242 3.12535 -0.01230 -0.00166 -3.13932 -3.12670 0.00785 0.00026 3.13481 0.03027 -3.11040 -3.11382 0.02870 -0.45700 2.74069 2.68727 -0.39822 0.01379 -3.13802 -3.12851 0.00287 0.00261 -3.14066 3.14028 -0.00299 0.00019 -3.14006 -3.13434 0.00860 -0.00768 3.13332 3.13296 -0.00923 -0.01419 3.12801 3.13765 -0.00334 3.13932 -0.00211 -0.00064 3.14111 -3.14068 0.00074 -0.00045 3.14097 -3.13395 -1.04391 1.05862 1.07597 -3.11717 -1.01465 -1.06410 1.02595 3.12847 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 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 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 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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-0.00005 -0.00006 -0.00004 0.00007 -0.00005 -0.00001 -0.00012 0.00014 -0.00002 0.00002 -0.00001 -0.00007 0.00006 0.00002 -0.00026 0.00018 0.00157 0.00169 0.00164 -0.00025 -0.00031 0.00023 0.00032 0.00029 0.00294 0.00259 0.00296 0.00260 0.00310 0.00274 -0.00115 -0.00120 -0.00131 -0.00136 -0.00112 -0.00117 -0.00068 -0.00107 -0.00032 -0.00071 0.00069 0.00072 0.00035 0.00038 -0.00007 -0.00002 -0.00002 0.00003 0.00007 0.00023 0.00003 0.00018 0.00006 -0.00008 0.00041 0.00027 -0.00130 -0.00085 -0.00167 -0.00122 -0.00011 -0.00012 -0.00014 -0.00015 -0.00004 -0.00003 -0.00010 -0.00009 0.00003 -0.00005 -0.00013 -0.00020 0.00019 0.00013 0.00033 0.00027 -0.00017 -0.00011 -0.00015 -0.00009 0.00003 0.00010 0.00002 0.00009 -0.00002 -0.00009 0.00005 -0.00001 -0.00066 -0.00065 -0.00046 -0.00081 -0.00080 -0.00061 -0.00073 -0.00072 -0.00053 2.64697 2.82903 2.65765 2.76546 2.37652 2.89460 2.89171 2.08013 2.09242 2.70221 2.68534 2.68298 2.67615 2.69510 2.83388 2.66102 2.07229 2.66154 2.07350 2.66980 2.07060 2.65486 2.06882 2.67477 2.07083 2.06940 2.67556 2.06807 2.67896 2.06843 2.88259 2.08815 2.08791 2.08878 2.08521 2.08512 2.09345 2.09357 2.07877 2.01968 2.04879 1.98647 1.91921 1.88226 1.90899 1.89026 1.87293 2.18784 2.04093 2.05348 2.10916 2.11517 2.05875 2.09130 2.20415 1.98773 2.13360 2.06236 2.08722 2.11916 2.08581 2.07821 2.12073 2.07786 2.08457 2.11744 2.05687 2.10887 2.08943 2.09428 2.09943 2.08063 2.09785 2.10470 2.09006 2.12173 2.07139 2.08571 2.08444 2.11303 2.12273 1.98976 2.16928 2.01461 2.17663 2.09195 1.86266 1.89040 1.88776 1.96785 1.96716 1.88514 1.91416 1.93768 1.93908 1.89169 1.89126 1.88867 1.94478 1.94454 1.83569 1.91031 1.91373 1.91344 -0.02471 -3.11143 3.14047 -1.01950 1.01954 -3.13941 0.00195 1.06762 -1.07147 3.13991 2.00004 -1.18936 -0.14856 2.94523 -2.18558 0.90820 2.14718 -1.00951 -1.98184 1.14465 0.05412 -3.10257 3.06318 -0.07597 -0.03029 3.11374 -3.08875 0.05357 0.00883 -3.13204 3.12528 -0.01232 -0.00168 -3.13928 -3.12663 0.00807 0.00028 3.13498 0.03033 -3.11048 -3.11342 0.02897 -0.45830 2.73984 2.68560 -0.39943 0.01368 -3.13814 -3.12865 0.00272 0.00257 -3.14069 3.14018 -0.00308 0.00021 -3.14011 -3.13446 0.00840 -0.00749 3.13344 3.13329 -0.00896 -0.01435 3.12790 3.13750 -0.00343 3.13936 -0.00202 -0.00062 3.14119 -3.14070 0.00065 -0.00040 3.14095 -3.13462 -1.04456 1.05816 1.07515 -3.11797 -1.01526 -1.06483 1.02523 3.12795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009050 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030689e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 18 18 18 19 19 19 20 20 20 16 18 17 20 16 5 6 21 22 7 8 9 10 11 16 12 23 14 24 15 25 13 26 13 27 28 17 29 17 30 19 31 32 33 34 35 36 37 38 1.4007 1.4971 1.4063 1.4634 1.2576 1.5317 1.5303 1.1008 1.1073 1.43 1.421 1.4198 1.4161 1.4262 1.4996 1.4082 1.0966 1.4084 1.0972 1.4128 1.0957 1.4049 1.0948 1.4154 1.0958 1.0951 1.4158 1.0944 1.4176 1.0946 1.5254 1.105 1.1049 1.1053 1.1035 1.1034 1.1078 1.1079 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 5 5 5 6 6 21 4 4 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 3 2 2 14 1 1 1 19 19 31 18 18 18 33 33 34 2 2 2 36 36 37 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 6 21 22 21 22 22 7 8 8 9 10 10 11 16 16 12 23 23 14 24 24 15 25 25 13 26 26 13 27 27 12 28 28 17 29 29 17 30 30 3 7 7 14 15 15 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.7203 117.3889 113.8174 109.9723 107.8525 109.3718 108.2924 107.3099 125.3703 116.9249 117.6518 120.8312 121.2053 117.958 119.8236 126.2903 113.8859 122.2493 118.1678 119.5829 121.4194 119.5146 119.0656 121.5068 119.0565 119.4355 121.3236 117.8484 120.8279 119.7146 119.9945 120.2883 119.2096 120.1994 120.591 119.7525 121.5586 118.6888 119.5068 119.422 121.0712 121.6245 114.0105 124.2851 115.4316 124.7122 119.8562 106.7208 108.3071 108.1634 112.7469 112.7131 108.0138 109.6755 111.0164 111.1042 108.3864 108.3678 108.2052 111.4288 111.4128 105.1778 109.4564 109.6452 109.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 20 20 17 17 17 6 6 21 21 22 22 5 5 21 21 22 22 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 23 23 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 29 29 10 10 30 30 1 1 1 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 7 19 31 32 14 15 36 37 38 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 23 12 23 14 24 14 24 15 25 15 25 13 26 13 26 1 3 1 3 13 27 13 27 17 29 17 29 17 30 17 30 12 28 12 28 11 28 11 28 2 15 2 15 2 14 2 14 33 34 35 33 34 35 33 34 -1.4007 -178.2818 179.8459 -58.5096 58.3214 -179.8609 0.1297 61.1567 -61.409 179.8868 114.425 -68.2937 -8.6814 168.5999 -125.4022 51.8791 123.0901 -57.7723 -113.4763 65.6613 3.1654 -177.697 175.5464 -4.2914 -1.717 178.4451 -177.0117 3.0281 0.4857 -179.4745 179.0695 -0.7047 -0.0954 -179.8696 -179.1469 0.4495 0.0147 179.6112 1.7341 -178.2128 -178.4088 1.6443 -26.1844 157.03 153.9695 -22.8161 0.79 -179.7952 -179.2503 0.1645 0.1495 -179.9466 179.9247 -0.1714 0.0107 -179.9124 -179.5842 0.4927 -0.4398 179.5258 179.5055 -0.5289 -0.8129 179.2216 179.774 -0.1915 179.87 -0.1211 -0.0367 179.9722 -179.9478 0.0424 -0.026 179.9642 -179.5623 -59.8115 60.6545 61.6483 -178.6008 -58.1349 -60.9684 58.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.309874 0.000000 2.302027 8.638443 0.000000 3.448932 5.641928 3.482085 0.000000 3.197762 6.393305 3.276937 1.494070 0.000000 4.098092 4.127481 4.759190 1.514447 2.520790 0.000000 2.334647 7.377895 2.384220 2.516368 1.395011 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5.195949 3.932883 2.174090 5.768470 5.649810 3.429575 1.095839 2.183779 6.654606 6.552984 5.424359 7.009863 7.666045 8.487471 8.809808 5.575034 4.770606 2.497376 5.823104 5.610867 4.347756 0.000000 5.786324 9.539729 4.872152 5.489688 3.963279 6.280449 3.458428 3.438413 7.270092 6.432543 2.172713 2.186382 1.095080 8.239150 7.506140 4.624775 8.345801 7.021300 8.173128 9.980539 6.003731 5.857802 4.344104 7.479152 5.953022 2.516790 2.525417 0.000000 6.931441 2.563941 8.922238 4.754542 5.792654 3.464533 7.063125 5.807820 2.189708 3.912568 8.115839 7.038746 8.115437 1.094380 3.435155 7.670746 2.165624 7.921432 7.345970 4.023818 5.353882 4.713148 5.044377 2.514412 5.008222 9.086587 7.314760 9.088671 0.000000 5.041811 2.791959 6.989072 4.738129 5.175936 3.450828 5.716988 5.650432 3.914970 2.171066 6.618463 6.540254 6.992083 3.451275 1.094572 5.904362 2.193052 5.764576 5.215897 2.586498 4.984353 5.583230 5.621978 5.012209 2.489013 7.256128 7.128675 7.856758 4.346635 0.000000 2.121688 8.762447 2.671322 4.596807 4.817495 5.404746 4.114526 6.220967 6.606883 5.356330 5.128932 6.930115 6.464388 7.568859 6.500087 2.705987 7.524711 1.105008 2.202602 9.105453 3.601753 5.274160 6.916510 6.971449 4.672213 5.041152 8.020918 7.291289 8.531389 6.765121 0.000000 2.119719 8.408323 2.649338 5.024042 4.972542 5.523555 4.093255 6.295576 6.851439 5.035656 4.906073 6.843685 6.246698 7.619595 6.027295 2.702293 7.263888 1.104857 2.202068 8.487276 4.237226 5.945745 7.073241 7.448348 4.111768 4.692202 7.921455 6.984141 8.665148 6.022526 1.787975 0.000000 3.397697 7.972373 4.852922 5.615270 6.219192 5.776005 5.827870 7.602720 6.793049 5.337217 6.966088 8.494049 8.217370 7.347843 6.018127 4.586112 7.002657 2.164256 1.105318 8.069560 4.656687 6.398107 8.108118 7.373936 4.774803 6.985849 9.546247 9.101527 8.258190 6.040791 2.553279 2.548371 0.000000 2.676342 6.380258 4.637628 4.572569 5.145870 4.414016 4.938748 6.424122 5.480554 3.711533 6.103700 7.342306 7.208173 5.910392 4.307776 4.003389 5.402718 2.179877 1.103461 6.429386 3.842331 5.504610 6.866993 6.233296 3.129896 6.299769 8.338156 8.124882 6.886143 4.273975 3.116625 2.554116 1.791308 0.000000 2.684664 6.848691 4.653509 4.109628 5.006095 4.275825 4.964359 6.361140 5.182742 4.146479 6.291335 7.432264 7.405650 5.855219 4.956890 4.011743 5.758099 2.180935 1.103402 7.233017 3.138505 4.782165 6.716174 5.665906 3.845829 6.569405 8.442288 8.397896 6.727125 5.276755 2.552046 3.117009 1.791050 1.787709 0.000000 7.390332 2.133861 9.267703 6.650610 7.061753 5.203292 7.771788 7.174379 5.121676 4.224842 8.519040 7.955737 8.608140 4.092684 2.875081 8.166248 2.775958 8.142146 7.518865 1.107803 7.089882 7.306956 6.895921 6.122034 4.750077 9.225386 8.276466 9.369955 4.521092 2.379648 9.139613 8.371410 8.274215 6.548519 7.513070 0.000000 7.096226 2.133713 9.196870 6.649276 7.354658 5.206910 8.014246 7.769914 5.125462 4.227602 8.977914 8.737491 9.311871 4.094989 2.876706 8.122299 2.777537 7.582465 6.666155 1.107868 6.840926 7.317758 7.536343 6.125456 4.749941 9.627173 9.224695 10.178073 4.522922 2.380438 8.551587 7.890822 7.276968 5.702814 6.592952 1.808922 0.000000 8.565862 2.048077 10.619801 7.655827 8.328380 6.135566 9.157882 8.476690 5.719185 5.369071 10.035622 9.395731 10.149817 4.433800 3.963214 9.485846 3.330161 9.206452 8.354668 1.100048 8.037038 8.171853 8.056326 6.598874 6.054933 10.780817 9.696324 10.969322 4.493191 3.680271 10.152931 9.548393 9.017839 7.426152 8.195751 1.804642 1.804532 0.000000 0.4547541 0.2015166 0.1584337 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= 228 228 228 229 229 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 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= 10770 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.03D-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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.735119647988 -882.763748918584 -0.028629270596 -882.956636636894 -0.192887718310 -882.290698271977 0.665938364918 -883.044573318124 -0.753875046147 -883.097476221165 -0.052902903041 -883.101119633377 -0.003643412212 -883.101220152592 -0.000100519214 -883.101269750208 -0.000049597616 -883.101273219223 -0.000003469015 -883.101359549045 -0.000086329822 -883.101359910089 -0.000000361044 -883.101359881119 0.000000028971 -883.101360112690 -0.000000231571 -883.101360143696 -0.000000031006 -883.101360144992 -0.000000001296 -883.101360145083 -0.000000000091 -883.101360145139 -0.000000000056 -883.101360145 18 8.801478156037e+02 -5.023288229081e+03 1.777972781330e+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= 983040000 MDV= 591788894 LenX= 591788894 LenY= 591732757 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. -5.27681424e-01 -8.13507461e-01 8.34952692e-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 -0.012984014 0.009751220 0.018497587 -0.030356404 0.020183682 -0.000050499 0.015213338 -0.011415017 -0.021031145 -0.007157130 -0.005142390 -0.016806687 -0.008082460 -0.003492851 -0.007716260 0.038234852 0.002883753 -0.014591345 -0.000240858 0.010069569 0.011243881 0.001425515 0.011300424 0.003881230 -0.018164925 0.007718122 0.001438274 -0.007553567 -0.007877614 0.005628458 0.010527589 0.000363294 0.007357035 -0.003167905 0.009874118 0.002756110 0.008805627 0.003667523 0.007942079 -0.009593685 0.016554982 -0.004406147 0.015469004 -0.015978455 0.002722118 0.000143606 0.003915199 -0.002586783 0.010554985 -0.009718602 0.002063170 0.003580793 -0.029152759 -0.005536233 -0.004154626 0.004885834 0.006792490 -0.016441057 -0.006857121 0.008421417 0.005944294 -0.005125248 0.001454012 -0.001465962 0.004544692 -0.004258884 -0.006806771 -0.000426841 -0.003299258 0.002471746 0.004297956 -0.003771061 0.006012455 -0.002991421 0.000490021 0.004399317 -0.003846936 0.001176882 -0.001238999 0.006036016 0.002368857 0.004229460 0.002382859 0.004244444 -0.006277941 0.002142683 0.000751673 -0.006139803 -0.002957428 0.003139691 0.001713033 -0.000259315 -0.008278353 0.006976248 -0.000257151 -0.004310556 0.001403141 -0.005946510 -0.002307452 0.002926291 -0.000548749 0.005694320 -0.006717074 -0.000493034 -0.000695957 0.006886146 -0.004467313 0.004385622 0.004757379 -0.007736888 -0.002494966 -0.005131639 0.004119718 -0.000307786 0.038234852 0.009230081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.129016574519 -883.129058514478 -0.000041939958 -883.129058504405 0.000000010072 -883.129058699654 -0.000000195249 -883.129058745799 -0.000000046145 -883.129058759885 -0.000000014085 -883.129058760154 -0.000000000270 -883.129058760228 -0.000000000073 -883.129058760220 0.000000000008 -883.129058760 9 8.787014598735e+02 -4.980822906689e+03 1.757845969335e+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= 983040000 MDV= 591788894 LenX= 591788894 LenY= 591732757 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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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 1.13242 0.85925 0.94951 0.91028 1.17353 0.99179 1.24575 0.37654 0.19055 0.46218 1.13233 0.85936 0.94515 0.90174 1.06959 1.24151 1.11775 0.29351 0.41316 0.29353 1.13253 0.85916 0.97426 0.86316 1.06432 1.28362 1.02834 0.24490 0.42149 0.38192 1.17420 0.81408 0.71582 0.76192 0.87162 0.94430 0.88566 0.12246 0.24265 0.17941 1.17444 0.81383 0.75656 0.43038 0.84543 0.90299 0.80985 -0.08559 -0.10531 0.02763 1.17439 0.81400 0.75336 0.39166 0.89023 0.81771 0.87449 -0.14169 0.06429 -0.15572 1.17433 0.81384 0.74760 0.50868 0.88727 0.87111 0.85138 -0.03319 0.01578 0.11788 1.17438 0.81400 0.75276 0.55257 0.88390 0.90437 0.82786 0.19890 0.06748 0.18977 1.17440 0.81404 0.75072 0.56176 0.91444 0.81172 0.88363 0.08213 0.24434 0.21857 1.17438 0.81395 0.75034 0.57520 0.92962 0.80495 0.87751 0.10711 0.19753 0.13617 1.17441 0.81398 0.75541 0.56186 0.88206 0.91083 0.80941 0.17966 0.06009 0.19395 1.17443 0.81411 0.75815 0.52939 0.86420 0.92653 0.80807 0.05648 0.15604 0.14283 1.17440 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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 -0.291795 -0.267641 -0.253715 -0.712118 0.429771 0.517276 0.045327 -0.365991 -0.455750 -0.366748 -0.341668 -0.230226 -0.244272 -0.350018 -0.352547 0.138099 0.310255 -0.221956 -0.668942 -0.538131 0.255183 0.218488 0.240545 0.230079 0.241429 0.270275 0.230135 0.234458 0.247536 0.237669 0.231197 0.230200 0.212894 0.229010 0.228921 0.220189 0.218793 0.243789 0.00000 -6.82187018e-01 -3.79754743e-01 3.75884668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7339 -0.9652 0.9554 2.2025 -128.8146 -101.2691 -109.8842 6.1568 -6.3618 -1.7493 -15.4920 12.0535 3.4384 6.1568 -6.3618 -1.7493 -93.7125 20.5042 -39.1039 17.4771 7.5758 37.2284 -16.1663 12.3861 -4.3492 38.6478 -6125.2793 -2274.4021 -751.6407 113.6212 -235.3673 -196.0315 -33.0687 -46.5408 -117.0845 -1348.1118 -957.4842 -526.7123 -58.5353 7.3467 -30.6862 0 -883.1290588 5.234E-9 2.049E-5 -11.5179077,8.9615089,2.5563988,4.5774389,-4.7298614,-1.3005624 C01 [X(C17H18O3)] -0.682187 -0.3797547 0.3758847 @ 0.000017235 -0.000028011 0.000030229 -0.000049060 0.000021654 -0.000019768 -0.000014792 -0.000005625 0.000015110 -0.000057094 -0.000060406 -0.000035707 0.000037573 0.000040552 0.000052326 0.000026115 0.000042507 -0.000038191 -0.000028464 -0.000012606 -0.000026889 0.000014253 0.000014448 0.000020182 -0.000041215 -0.000006669 0.000023552 -0.000022290 -0.000005417 -0.000002772 0.000018827 0.000032216 0.000024665 -0.000007720 -0.000012458 -0.000004049 0.000000324 -0.000024816 -0.000002224 0.000022312 0.000014262 -0.000020361 0.000018533 -0.000003978 0.000013010 0.000009879 -0.000009925 -0.000056645 0.000065140 -0.000000845 -0.000012935 -0.000026421 0.000022039 -0.000024104 -0.000013749 0.000024144 0.000012884 -0.000012776 -0.000016575 0.000030191 0.000003158 0.000010313 0.000013783 0.000016716 0.000000177 0.000009506 -0.000003664 -0.000011641 0.000004980 0.000017180 0.000002101 0.000003042 0.000000507 0.000004114 0.000005456 -0.000005787 -0.000007308 0.000003130 0.000006789 -0.000004008 0.000002485 0.000003243 -0.000003566 0.000001618 -0.000006772 0.000000360 0.000014945 -0.000008472 0.000002922 -0.000006318 0.000002311 -0.000001615 0.000006137 -0.000001810 -0.000007850 0.000002065 -0.000002454 -0.000005743 -0.000010491 0.000007064 -0.000004427 -0.000005768 0.000005909 -0.000007789 -0.000007908 0.000004381 0.000000776 -0.000005530 -0.000000114 0.000005180 -0.000001381 0.000005205 0.000003512 -0.000008254 252.18009999999987 AuxInfo=1/0/N:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227435 EM64L-G09RevD.01 7-Jan-2018 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:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16760.inp" -scrdir="/scratch/" chk=000227435-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 000227435 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| 0.000184 0.000041 0.092230 0.028067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.1464076906 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 AuxInfo=1/0/N:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.103127 0.000000 2.321795 9.184045 0.000000 2.914041 5.784144 4.405803 0.000000 2.970062 6.578810 3.734040 1.531669 0.000000 3.596855 4.254452 5.463366 1.530322 2.565342 0.000000 2.433103 7.558655 2.440323 2.631830 1.429975 3.678941 0.000000 4.357894 6.730960 4.865284 2.517256 1.421044 3.170928 2.439332 0.000000 4.945354 3.688589 6.818298 2.566072 3.686361 1.419776 4.958726 3.930417 0.000000 3.452454 3.766243 5.429139 2.567671 3.151103 1.416132 3.888244 3.816130 2.430314 0.000000 3.652745 8.529517 2.835725 3.915100 2.471289 4.875919 1.426165 2.799085 6.089146 4.991674 0.000000 5.134268 7.786210 5.080359 3.840017 2.477471 4.496723 2.837125 1.408168 5.277660 4.921116 2.432697 0.000000 4.852318 8.637909 4.233971 4.395101 2.868225 5.215888 2.467981 2.441787 6.231951 5.433527 1.404898 1.415431 0.000000 5.899152 2.385900 7.899731 3.868260 4.876280 2.466649 6.082119 5.019531 1.408449 2.818342 7.157833 6.267318 7.246608 0.000000 4.710923 2.501619 6.730260 3.873497 4.485463 2.468342 5.241933 4.932603 2.820539 1.412832 6.245581 5.969911 6.569070 2.452089 0.000000 1.400654 7.981990 1.257625 3.205750 2.613825 4.209555 1.499605 3.866540 5.572192 4.218278 2.452497 4.328999 3.774730 6.647903 5.555897 0.000000 5.804058 1.406335 7.864026 4.381483 5.202593 2.851252 6.201781 5.446023 2.442856 2.445150 7.226714 6.572278 7.395645 1.415842 1.417641 6.643098 0.000000 1.497085 7.908546 2.724161 4.246359 4.455254 4.809611 3.803640 5.850388 6.072422 4.525917 4.865888 6.583223 6.168489 6.913343 5.595112 2.454203 6.710388 0.000000 2.425330 7.166071 4.216671 4.538155 5.149112 4.701377 4.849135 6.520812 5.775877 4.297579 6.052776 7.447404 7.249106 6.397613 5.093658 3.726207 6.101806 1.525418 0.000000 7.482325 1.463408 9.521401 6.656914 7.297126 5.154174 8.083907 7.512410 4.893769 4.301830 8.974843 8.441665 9.142613 3.724121 2.889937 8.391279 2.452113 8.150729 7.359786 0.000000 2.196038 6.237005 3.888870 1.100779 2.170139 2.161276 2.743611 3.428389 3.233266 2.901926 4.152294 4.632213 4.925073 4.453754 4.221787 2.765080 4.852719 3.341011 3.618302 7.019826 0.000000 3.844572 6.199194 5.118595 1.107264 2.147533 2.152114 3.343392 2.718573 2.611654 3.455046 4.495621 4.059156 4.792530 4.018707 4.620345 4.012646 4.842332 5.095447 5.364851 7.240870 1.778499 0.000000 5.049036 6.235850 5.836850 2.663024 2.166366 2.995375 3.429303 1.096606 3.356519 3.848861 3.895679 2.170293 3.434194 4.393156 4.785568 4.767573 5.013823 6.530928 7.009249 7.165079 3.725817 2.576005 0.000000 5.451974 4.550807 7.168647 2.768075 3.927669 2.180515 5.279113 4.045683 1.097247 3.428097 6.383837 5.405693 6.448359 2.165466 3.917748 5.960782 3.432185 6.590437 6.372555 5.853303 3.456358 2.349000 3.330837 0.000000 2.702393 4.665302 4.579179 2.763560 2.976880 2.170983 3.306000 3.842503 3.424153 1.095696 4.360991 4.766036 4.993730 3.914020 2.172140 3.438923 3.436189 3.758470 3.739012 4.958049 2.875501 3.821264 4.172106 4.335282 0.000000 3.899004 9.363359 2.457115 4.790973 3.448549 5.768100 2.165916 3.893502 7.046791 5.755571 1.094778 3.433770 2.179142 8.096737 6.994765 2.576742 8.075865 4.852960 6.187788 9.705376 4.841376 5.414266 4.990056 7.374808 4.984987 0.000000 6.207332 8.127033 6.150386 4.690768 3.463183 5.195949 3.932882 2.174090 5.768470 5.649810 3.429574 1.095839 2.183779 6.654606 6.552984 5.424358 7.009863 7.666045 8.487470 8.809808 5.575034 4.770606 2.497376 5.823103 5.610867 4.347756 0.000000 5.786324 9.539729 4.872153 5.489688 3.963279 6.280449 3.458428 3.438414 7.270093 6.432544 2.172713 2.186382 1.095081 8.239150 7.506140 4.624775 8.345801 7.021301 8.173128 9.980539 6.003731 5.857803 4.344104 7.479151 5.953022 2.516790 2.525417 0.000000 6.931441 2.563942 8.922238 4.754542 5.792654 3.464533 7.063125 5.807820 2.189708 3.912568 8.115839 7.038747 8.115437 1.094380 3.435155 7.670746 2.165624 7.921432 7.345971 4.023819 5.353881 4.713147 5.044377 2.514412 5.008222 9.086587 7.314759 9.088671 0.000000 5.041811 2.791959 6.989072 4.738128 5.175936 3.450827 5.716987 5.650432 3.914970 2.171066 6.618462 6.540254 6.992083 3.451274 1.094572 5.904362 2.193052 5.764576 5.215896 2.586499 4.984353 5.583230 5.621978 5.012208 2.489014 7.256127 7.128674 7.856758 4.346635 0.000000 2.121688 8.762447 2.671322 4.596808 4.817495 5.404747 4.114526 6.220966 6.606884 5.356330 5.128932 6.930115 6.464387 7.568858 6.500087 2.705987 7.524711 1.105008 2.202603 9.105454 3.601754 5.274161 6.916510 6.971449 4.672212 5.041151 8.020918 7.291289 8.531389 6.765121 0.000000 2.119719 8.408323 2.649338 5.024043 4.972543 5.523555 4.093256 6.295576 6.851439 5.035657 4.906074 6.843686 6.246698 7.619595 6.027295 2.702294 7.263888 1.104857 2.202068 8.487277 4.237226 5.945746 7.073241 7.448348 4.111768 4.692202 7.921455 6.984141 8.665148 6.022526 1.787975 0.000000 3.397698 7.972373 4.852922 5.615270 6.219193 5.776005 5.827870 7.602719 6.793049 5.337217 6.966088 8.494049 8.217370 7.347843 6.018127 4.586112 7.002657 2.164255 1.105318 8.069561 4.656687 6.398107 8.108118 7.373936 4.774802 6.985848 9.546247 9.101527 8.258190 6.040791 2.553279 2.548370 0.000000 2.676343 6.380258 4.637629 4.572570 5.145870 4.414017 4.938749 6.424123 5.480555 3.711533 6.103700 7.342306 7.208174 5.910392 4.307777 4.003390 5.402718 2.179877 1.103460 6.429387 3.842332 5.504611 6.866994 6.233296 3.129896 6.299769 8.338156 8.124882 6.886144 4.273975 3.116625 2.554116 1.791307 0.000000 2.684664 6.848692 4.653510 4.109629 5.006096 4.275825 4.964359 6.361140 5.182742 4.146479 6.291335 7.432264 7.405650 5.855218 4.956890 4.011744 5.758099 2.180935 1.103402 7.233018 3.138505 4.782165 6.716174 5.665906 3.845829 6.569405 8.442288 8.397897 6.727125 5.276755 2.552047 3.117009 1.791050 1.787709 0.000000 7.390332 2.133860 9.267703 6.650609 7.061753 5.203291 7.771787 7.174379 5.121676 4.224841 8.519039 7.955737 8.608140 4.092684 2.875081 8.166248 2.775958 8.142146 7.518864 1.107802 7.089882 7.306955 6.895920 6.122034 4.750077 9.225385 8.276465 9.369955 4.521093 2.379648 9.139612 8.371410 8.274215 6.548519 7.513070 0.000000 7.096226 2.133713 9.196869 6.649276 7.354658 5.206909 8.014245 7.769914 5.125462 4.227601 8.977913 8.737491 9.311871 4.094989 2.876706 8.122299 2.777536 7.582465 6.666154 1.107868 6.840925 7.317758 7.536343 6.125456 4.749941 9.627173 9.224694 10.178073 4.522923 2.380437 8.551587 7.890822 7.276968 5.702814 6.592952 1.808921 0.000000 8.565863 2.048077 10.619802 7.655827 8.328380 6.135566 9.157882 8.476691 5.719185 5.369071 10.035622 9.395732 10.149817 4.433800 3.963214 9.485846 3.330162 9.206453 8.354668 1.100048 8.037039 8.171853 8.056326 6.598874 6.054934 10.780817 9.696323 10.969323 4.493191 3.680272 10.152931 9.548393 9.017839 7.426152 8.195751 1.804642 1.804533 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:19,20,18,12,13,8,11,9,10,14,15,4,6,5,17,7,16,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s3s7;s2s14s15;s1;s18;s2;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547541 0.2015166 0.1584337 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= 10770 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.03D-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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.787593526617 -882.897938021057 -0.110344494440 -882.953367374610 -0.055429353552 -882.405259804353 0.548107570256 -883.082652154669 -0.677392350315 -883.123986863195 -0.041334708527 -883.128825515280 -0.004838652085 -883.129015879565 -0.000190364285 -883.129056120563 -0.000040240998 -883.129062281198 -0.000006160635 -883.129092509021 -0.000030227823 -883.129092644929 -0.000000135908 -883.129092804505 -0.000000159576 -883.129092962696 -0.000000158191 -883.129093002355 -0.000000039659 -883.129093003416 -0.000000001061 -883.129093003465 -0.000000000048 -883.129093003469 -0.000000000005 -883.129093003 18 8.787011826498e+02 -4.980822355055e+03 1.757845671711e+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=397729693. 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= 4.46D+02 1.06D+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= 1.68D+02 3.16D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.33D-01 7.65D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.54D-04 1.71D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.83D-08 1.49D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.80D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D-15 2.16D-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 195.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.860 -3.832 196.296 -12.462 -6.314 147.815 430.025 23.378 341.085 -46.297 -26.750 286.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3228.900S Sun Jan 7 20:59:29 2018 -18.80556 -18.78853 -18.75609 -10.02773 -9.95934 -9.95785 -9.94907 -9.92863 -9.92783 -9.91489 -9.91201 -9.91081 -9.90808 -9.90689 -9.90282 -9.90213 -9.89956 -9.89922 -9.89866 -9.89716 -1.00488 -0.96360 -0.92568 -0.78996 -0.77215 -0.71796 -0.71031 -0.68788 -0.67966 -0.67336 -0.64173 -0.60723 -0.59404 -0.55426 -0.55135 -0.54087 -0.51652 -0.50920 -0.47641 -0.47034 -0.43900 -0.43574 -0.42874 -0.41985 -0.41076 -0.40997 -0.39771 -0.39333 -0.38804 -0.37572 -0.37386 -0.37101 -0.36792 -0.35821 -0.35187 -0.34557 -0.33457 -0.32747 -0.32109 -0.31771 -0.31308 -0.30483 -0.30319 -0.29103 -0.27443 -0.26646 -0.25483 -0.23715 -0.22658 -0.22342 -0.22208 -0.18475 -0.08050 -0.04453 -0.03471 -0.02024 -0.00198 0.04619 0.05414 0.07921 0.08864 0.09155 0.09626 0.10031 0.10373 0.10938 0.12368 0.13128 0.13616 0.14002 0.14470 0.14826 0.15181 0.15560 0.16353 0.16450 0.16955 0.17013 0.17958 0.18743 0.18930 0.19101 0.19427 0.20350 0.20819 0.21355 0.22544 0.22719 0.23298 0.23931 0.25055 0.26126 0.26665 0.26999 0.27582 0.28489 0.28885 0.29337 0.29799 0.30011 0.30366 0.30622 0.32369 0.32729 0.33368 0.34005 0.34752 0.35521 0.36174 0.36232 0.36454 0.37171 0.37719 0.38226 0.39111 0.39898 0.40555 0.40719 0.41249 0.41741 0.43017 0.43294 0.43771 0.43986 0.44475 0.45244 0.46122 0.46739 0.47174 0.47516 0.49795 0.50834 0.52342 0.53711 0.54555 0.54801 0.57196 0.58699 0.59812 0.62071 0.62739 0.63861 0.64750 0.66179 0.67943 0.69800 0.72151 0.73131 0.74285 0.75531 0.77989 0.78402 0.78990 0.79925 0.81253 0.84844 0.86193 0.86483 0.89017 0.91478 0.91922 0.93106 0.94272 0.94938 0.96624 0.98741 0.99181 1.00784 1.02873 1.03834 1.04651 1.05074 1.05604 1.06526 1.07607 1.08368 1.10013 1.10754 1.12222 1.13888 1.16734 1.19603 1.20780 1.21284 1.22615 1.25957 1.26405 1.30700 1.31069 1.39279 1.44257 1.47532 1.50628 1.67245 1.75950 1.79184 22.26999 22.35574 22.49051 22.50436 22.51394 22.55425 22.57493 22.58367 22.59802 22.61747 22.64237 22.67700 22.68373 22.71204 22.72533 22.77893 22.79516 41.51305 41.55992 41.56292 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 -0.291746 -0.267621 -0.253694 -0.712101 0.429636 0.517094 0.045458 -0.365894 -0.455642 -0.366715 -0.341704 -0.230241 -0.244205 -0.350125 -0.352325 0.137947 0.310221 -0.221884 -0.669095 -0.538152 0.255184 0.218518 0.240554 0.230025 0.241418 0.270265 0.230144 0.234433 0.247550 0.237589 0.231203 0.230189 0.212921 0.229048 0.228959 0.220199 0.218806 0.243782 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 -0.291746 -0.267621 -0.253694 -0.238400 0.429636 0.517094 0.045458 -0.125339 -0.225617 -0.125298 -0.071439 -0.000097 -0.009772 -0.102575 -0.114736 0.137947 0.310221 0.239509 0.001833 0.144635 0.00000 -7.05502492e-01 2.88193383e-01 -4.12873910e-01 2.42860398e+02 -3.83193696e+00 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