Gaussian 09 GINC-KIMIK2160 CBGUSER 000155173 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1115.inp" -scrdir="/scratch/" chk=000155173.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155173 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 4 14 14 17 5 6 19 8 10 20 7 21 22 9 13 23 11 24 25 11 12 14 16 26 15 27 28 29 30 31 17 32 33 34 35 18 36 37 38 1.4434 1.3611 1.2177 1.2299 1.5294 1.5311 1.0966 1.5313 1.4936 1.0991 1.5456 1.0993 1.0978 1.5256 1.535 1.099 1.496 1.0974 1.0983 1.3461 1.511 1.4739 1.3358 1.0888 1.5188 1.0977 1.0949 1.0958 1.0939 1.0959 1.519 1.0964 1.0962 1.0846 1.085 1.5067 1.0922 1.0938 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 7 7 21 6 6 6 9 9 13 5 5 5 11 11 24 7 7 11 5 5 14 8 8 9 9 9 9 15 15 27 7 7 7 29 29 30 1 1 2 12 12 12 17 17 32 10 10 34 3 3 15 17 17 17 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 5 6 19 6 19 19 8 10 20 10 20 20 7 21 22 21 22 22 9 13 23 13 23 23 11 24 25 24 25 25 11 12 12 14 16 16 9 26 26 15 27 28 27 28 28 29 30 31 30 31 31 2 10 10 17 32 33 32 33 33 34 35 35 15 18 18 36 37 38 37 38 38 111.5955 105.8857 108.7583 106.6997 114.7859 110.4521 109.8678 115.2954 101.0956 108.2206 114.7217 109.3499 107.596 113.9124 108.6443 110.3602 108.003 111.1293 104.2827 118.1751 108.613 105.0555 110.7928 106.4711 107.0337 113.5033 111.9721 108.8392 109.2774 107.805 105.0126 126.0637 115.043 118.8575 109.1819 129.6608 121.143 126.6479 114.8513 118.4972 111.1898 109.3217 111.5028 109.9048 110.0951 104.6217 110.6759 112.3168 111.0885 106.8786 107.7902 107.8793 125.7569 107.0728 127.1618 111.784 111.5701 110.9248 107.8255 107.5385 106.9705 121.0839 121.8418 117.0739 122.8823 121.0125 116.1052 109.9488 109.3828 110.0153 109.0009 110.3192 108.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 4 4 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 6 6 13 13 23 23 6 6 6 9 9 9 23 23 23 5 5 24 24 25 25 7 7 12 12 7 7 7 11 11 11 5 5 16 16 5 5 14 14 9 9 9 27 27 27 28 28 28 12 12 32 32 33 33 3 3 3 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 5 6 19 2 10 8 10 20 8 10 20 8 10 20 7 21 22 7 21 22 7 21 22 11 24 25 11 24 25 11 24 25 14 16 14 16 14 16 9 13 23 9 13 23 9 13 23 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 9 26 9 26 9 26 8 26 8 26 15 27 28 15 27 28 1 2 1 2 34 35 34 35 17 32 33 17 32 33 17 32 33 3 18 3 18 3 18 36 37 38 36 37 38 -19.9599 103.8869 -137.6491 -172.8185 8.1795 146.637 22.3002 -90.5847 26.6581 -97.6788 149.4363 -98.2126 137.4506 24.5657 158.5531 38.1279 -75.6337 -83.0728 156.5021 42.7404 42.1039 -78.3212 167.9171 52.9959 -71.3137 173.0417 169.8629 45.5533 -70.0913 -69.1789 166.5115 50.8669 -18.1441 160.4636 -142.8698 35.7379 95.2135 -86.1789 42.3678 169.6203 -76.132 163.152 -69.5955 44.6522 -83.0386 44.2139 158.4615 15.5322 -162.2502 -110.674 71.5435 133.2845 -44.4979 49.5949 168.9596 -70.1107 -179.0425 -59.6777 61.252 -63.3503 56.0144 176.9442 -64.6078 116.098 61.1487 -118.1455 174.7612 -4.533 1.9524 -178.7763 179.6584 -1.0703 85.9068 -152.5686 -37.3771 -92.0466 29.478 144.6695 7.2611 -171.7227 -171.4866 9.5296 1.1228 -179.1514 179.5863 -0.6879 179.9945 59.1656 -59.9895 58.8109 -62.018 178.827 -55.9194 -176.7483 64.0967 118.4007 -61.5798 -118.6167 61.4028 -3.5819 176.4377 -101.8332 17.8282 136.4732 78.1477 -162.191 -43.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 11026 NPrTT= 55716 LenC2= 9843 LenP2D= 32082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00131 0.00189 0.00248 0.00314 0.00368 0.00501 0.01087 0.01188 0.01404 0.01649 0.01872 0.02094 0.02703 0.02867 0.02945 0.03122 0.03270 0.03556 0.04010 0.04257 0.04308 0.04587 0.04747 0.04754 0.05120 0.05234 0.05360 0.05432 0.05542 0.05590 0.05777 0.05916 0.06478 0.06538 0.06629 0.07082 0.07688 0.08275 0.08667 0.09229 0.09322 0.09624 0.10129 0.12331 0.12708 0.13565 0.14309 0.15439 0.15634 0.15924 0.15975 0.16006 0.16024 0.16055 0.16120 0.16589 0.17327 0.18369 0.18965 0.19732 0.21657 0.21985 0.22264 0.23172 0.24626 0.24877 0.25409 0.25861 0.26777 0.27042 0.27889 0.28683 0.29147 0.29332 0.30396 0.31268 0.31614 0.32187 0.32552 0.33235 0.33318 0.33700 0.33749 0.33851 0.33898 0.33979 0.34025 0.34101 0.34119 0.34169 0.34215 0.34226 0.34377 0.34479 0.34669 0.34904 0.35215 0.35308 0.35416 0.35645 0.36421 0.37890 0.43604 0.55284 0.58761 0.89942 0.97563 RFO step: Lambda=-8.90680138D-08. 1 2 3 0.00219685 0.00000207 0.00000000 0.00000131 0.00000048 0.00000048 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 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.84566 2.67572 2.35098 2.38028 2.96064 2.90103 2.08349 2.93142 2.87340 2.09539 2.94481 2.09014 2.09138 2.90238 2.94159 2.10203 2.87686 2.09072 2.08904 2.57913 2.88589 2.83929 2.56164 2.07851 2.92697 2.08896 2.09022 2.08994 2.08608 2.08881 2.89818 2.09441 2.10094 2.06989 2.07146 2.88140 2.09369 2.08098 2.08826 1.92541 1.83474 1.89512 1.83519 2.00061 1.95609 1.93089 1.98138 1.79732 1.88146 2.01349 1.89004 1.89416 1.99290 1.88008 1.91472 1.88791 1.92846 1.85372 2.04076 1.90545 1.86029 1.92765 1.85751 1.86240 1.96139 1.90305 1.89709 1.93980 1.90784 1.85097 2.19043 2.00614 2.08661 1.89536 2.26338 2.12443 2.21115 2.02452 2.04735 1.96533 1.92457 1.94363 1.89370 1.88176 1.85038 1.92760 1.95204 1.92798 1.88223 1.88781 1.88412 2.13302 1.88951 2.26062 1.98248 1.93757 1.93043 1.90590 1.86245 1.83802 2.13640 2.08977 2.05701 2.12714 2.12390 2.03214 1.90656 1.92662 1.94706 1.89124 1.86827 1.92231 -0.31891 1.82976 -2.38637 -3.02751 0.12265 2.56459 0.37532 -1.62504 0.48513 -1.70413 2.57869 -1.73441 2.35950 0.35914 2.75482 0.65769 -1.35289 -1.48308 2.70297 0.69239 0.74929 -1.34784 2.92476 0.93154 -1.22726 3.04554 3.00010 0.84130 -1.16909 -1.15714 2.96724 0.95686 -0.31421 2.83373 -2.48250 0.66544 1.67696 -1.45829 0.68462 2.88827 -1.38939 2.77737 -1.30217 0.70335 -1.48351 0.72013 2.72566 0.38706 -2.75727 -1.80555 1.33330 2.46257 -0.68176 0.92154 3.01794 -1.16619 -3.09462 -0.99821 1.10084 -1.08263 1.01378 3.11283 -1.13241 1.98896 1.00577 -2.15604 3.04295 -0.11886 -0.04663 3.11541 3.09782 -0.02332 1.37608 -2.78925 -0.74010 -1.76808 0.34978 2.39893 0.13219 -3.00000 -3.01514 0.13585 -0.01230 3.12912 3.13636 -0.00540 -2.99348 1.13397 -0.89982 1.15436 -1.00137 -3.03517 -0.84240 -2.99813 1.25126 0.25697 -2.88128 2.42989 -0.70836 -1.87482 1.27011 -1.77345 0.30441 2.44777 1.36481 -2.84052 -0.69716 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00003 -0.00008 -0.00002 -0.00001 -0.00013 -0.00007 -0.00006 -0.00021 -0.00015 -0.00014 0.00006 -0.00007 0.00001 -0.00012 0.00000 -0.00012 0.00000 0.00012 0.00015 0.00028 -0.00079 -0.00077 -0.00086 -0.00093 -0.00091 -0.00100 -0.00006 0.00013 -0.00001 0.00018 0.00007 0.00010 0.00002 0.00004 0.00066 0.00035 0.00041 0.00073 0.00042 0.00048 0.00074 0.00043 0.00048 0.00083 0.00062 0.00099 0.00078 0.00095 0.00073 0.00032 0.00017 0.00061 0.00053 0.00039 0.00082 -0.00021 0.00010 -0.00001 0.00006 -0.00005 0.00012 -0.00003 -0.00006 0.00004 0.00001 0.00006 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00007 -0.00007 -0.00001 -0.00001 -0.00021 0.00001 0.00002 0.00000 0.00000 0.00000 0.00012 -0.00005 0.00015 0.00000 -0.00001 -0.00021 0.00003 -0.00003 0.00003 -0.00010 -0.00011 0.00019 0.00014 -0.00020 0.00006 -0.00005 -0.00004 -0.00016 -0.00006 0.00013 0.00024 -0.00014 0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00005 0.00006 -0.00001 0.00012 -0.00007 -0.00006 0.00009 -0.00007 0.00008 -0.00009 -0.00006 0.00004 -0.00007 0.00011 -0.00005 -0.00009 -0.00002 0.00011 0.00001 -0.00001 0.00000 0.00045 -0.00019 -0.00006 -0.00011 -0.00012 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00006 0.00008 0.00019 0.00017 0.00012 0.00028 -0.00063 -0.00019 -0.00008 0.00006 0.00002 -0.00012 0.00004 0.00008 0.00004 -0.00005 0.00005 0.00015 -0.00031 0.00011 -0.00114 -0.00134 -0.00123 0.00050 0.00061 0.00120 0.00117 0.00143 0.00115 0.00112 0.00138 0.00133 0.00131 0.00156 -0.00029 -0.00036 -0.00030 -0.00041 -0.00049 -0.00042 -0.00054 -0.00061 -0.00055 -0.00081 -0.00071 -0.00077 -0.00096 -0.00086 -0.00092 -0.00087 -0.00077 -0.00083 -0.00083 -0.00090 -0.00074 -0.00081 -0.00104 -0.00110 -0.00061 -0.00044 -0.00048 -0.00058 -0.00041 -0.00045 -0.00061 -0.00043 -0.00047 0.00035 0.00012 0.00020 -0.00003 0.00025 0.00002 -0.00009 -0.00007 -0.00005 -0.00003 -0.00001 0.00002 -0.00008 -0.00006 -0.00003 -0.00033 -0.00024 -0.00041 -0.00033 -0.00045 -0.00037 0.00039 0.00031 0.00063 0.00055 -0.00213 -0.00210 -0.00225 -0.00234 -0.00231 -0.00246 0.00018 0.00030 0.00024 0.00036 0.00007 0.00012 0.00000 0.00005 0.00042 -0.00023 -0.00017 0.00045 -0.00020 -0.00014 0.00055 -0.00009 -0.00004 0.00074 -0.00001 0.00132 0.00057 0.00091 0.00016 -0.00187 -0.00169 -0.00155 -0.00112 -0.00094 -0.00080 2.84545 2.67582 2.35097 2.38034 2.96059 2.90114 2.08346 2.93136 2.87344 2.09540 2.94488 2.09015 2.09140 2.90241 2.94155 2.10200 2.87688 2.09072 2.08902 2.57914 2.88582 2.83922 2.56163 2.07850 2.92676 2.08897 2.09024 2.08994 2.08608 2.08881 2.89830 2.09436 2.10110 2.06988 2.07146 2.88119 2.09372 2.08095 2.08829 1.92531 1.83463 1.89531 1.83533 2.00041 1.95615 1.93084 1.98135 1.79716 1.88140 2.01362 1.89027 1.89402 1.99293 1.88006 1.91471 1.88797 1.92845 1.85368 2.04071 1.90551 1.86027 1.92777 1.85744 1.86235 1.96148 1.90299 1.89717 1.93971 1.90778 1.85101 2.19036 2.00625 2.08657 1.89527 2.26336 2.12454 2.21116 2.02451 2.04735 1.96577 1.92437 1.94357 1.89359 1.88165 1.85039 1.92755 1.95208 1.92799 1.88226 1.88780 1.88412 2.13301 1.88944 2.26070 1.98267 1.93774 1.93055 1.90618 1.86182 1.83782 2.13632 2.08983 2.05703 2.12702 2.12394 2.03222 1.90661 1.92656 1.94711 1.89139 1.86796 1.92242 -0.32006 1.82842 -2.38759 -3.02700 0.12327 2.56579 0.37649 -1.62361 0.48628 -1.70301 2.58006 -1.73308 2.36081 0.36070 2.75453 0.65733 -1.35319 -1.48350 2.70249 0.69197 0.74875 -1.34846 2.92421 0.93073 -1.22797 3.04477 2.99914 0.84044 -1.17001 -1.15801 2.96648 0.95603 -0.31504 2.83283 -2.48324 0.66463 1.67592 -1.45939 0.68401 2.88783 -1.38987 2.77679 -1.30258 0.70291 -1.48412 0.71970 2.72518 0.38741 -2.75715 -1.80535 1.33327 2.46282 -0.68174 0.92144 3.01787 -1.16623 -3.09465 -0.99822 1.10086 -1.08271 1.01372 3.11280 -1.13274 1.98872 1.00536 -2.15637 3.04250 -0.11923 -0.04624 3.11572 3.09844 -0.02278 1.37395 -2.79135 -0.74235 -1.77042 0.34746 2.39646 0.13237 -2.99970 -3.01490 0.13621 -0.01223 3.12924 3.13636 -0.00535 -2.99306 1.13375 -0.89999 1.15481 -1.00157 -3.03531 -0.84184 -2.99823 1.25122 0.25771 -2.88128 2.43121 -0.70778 -1.87391 1.27028 -1.77531 0.30272 2.44622 1.36369 -2.84146 -0.69797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.009783 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222748e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 4 14 14 17 5 6 19 8 10 20 7 21 22 9 13 23 11 24 25 11 12 14 16 26 15 27 28 29 30 31 17 32 33 34 35 18 36 37 38 1.5059 1.4159 1.2441 1.2596 1.5667 1.5352 1.1025 1.5512 1.5205 1.1088 1.5583 1.1061 1.1067 1.5359 1.5566 1.1123 1.5224 1.1064 1.1055 1.3648 1.5271 1.5025 1.3556 1.0999 1.5489 1.1054 1.1061 1.1059 1.1039 1.1054 1.5337 1.1083 1.1118 1.0953 1.0962 1.5248 1.1079 1.1012 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 4 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 7 7 21 6 6 6 9 9 13 5 5 5 11 11 24 7 7 11 5 5 14 8 8 9 9 9 9 15 15 27 7 7 7 29 29 30 1 1 2 12 12 12 17 17 32 10 10 34 3 3 15 17 17 17 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 5 6 19 6 19 19 8 10 20 10 20 20 7 21 22 21 22 22 9 13 23 13 23 23 11 24 25 24 25 25 11 12 12 14 16 16 9 26 26 15 27 28 27 28 28 29 30 31 30 31 31 2 10 10 17 32 33 32 33 33 34 35 35 15 18 18 36 37 38 37 38 38 110.318 105.1226 108.5824 105.1484 114.6265 112.0756 110.6319 113.5248 102.9789 107.7999 115.3646 108.291 108.5271 114.185 107.7209 109.7054 108.1694 110.4928 106.2102 116.927 109.1742 106.5866 110.4464 106.4273 106.7078 112.3792 109.0368 108.6951 111.1424 109.3109 106.0525 125.5023 114.9433 119.5542 108.5962 129.6818 121.721 126.6895 115.9962 117.3047 112.6049 110.2695 111.3618 108.5008 107.8171 106.019 110.4435 111.8438 110.4654 107.844 108.1637 107.9519 122.2131 108.2608 129.5239 113.5877 111.0144 110.6054 109.1999 106.7104 105.3106 122.4068 119.7353 117.858 121.876 121.6906 116.433 109.238 110.3869 111.5582 108.3602 107.0437 110.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 14 4 4 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 6 6 13 13 23 23 6 6 6 9 9 9 23 23 23 5 5 24 24 25 25 7 7 12 12 7 7 7 11 11 11 5 5 16 16 5 5 14 14 9 9 9 27 27 27 28 28 28 12 12 32 32 33 33 3 3 3 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 5 6 19 2 10 8 10 20 8 10 20 8 10 20 7 21 22 7 21 22 7 21 22 11 24 25 11 24 25 11 24 25 14 16 14 16 14 16 9 13 23 9 13 23 9 13 23 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 9 26 9 26 9 26 8 26 8 26 15 27 28 15 27 28 1 2 1 2 34 35 34 35 17 32 33 17 32 33 17 32 33 3 18 3 18 3 18 36 37 38 36 37 -18.2723 104.8376 -136.7286 -173.4634 7.0276 146.9403 21.5044 -93.108 27.7962 -97.6397 147.7479 -99.3746 135.1895 20.5771 157.8394 37.6827 -77.5152 -84.9744 154.8689 39.6711 42.9309 -77.2257 167.5764 53.3733 -70.3169 174.4964 171.8932 48.2029 -66.9838 -66.2992 170.0106 54.8239 -18.0027 162.3609 -142.2368 38.1268 96.0825 -83.5539 39.2261 165.4856 -79.6061 159.1315 -74.6091 40.2993 -84.9991 41.2604 156.1687 22.177 -157.98 -103.4504 76.3926 141.0948 -39.0621 52.8001 172.9155 -66.8176 -177.3087 -57.1933 63.0735 -62.03 58.0853 178.3522 -64.8825 113.959 57.6263 -123.5322 174.3481 -6.8104 -2.6718 178.5001 177.4918 -1.3363 78.8433 -159.8124 -42.4046 -101.3036 20.0407 137.4485 7.5742 -171.8873 -172.7547 7.7838 -0.7047 179.2854 179.7004 -0.3095 -171.5136 64.9719 -51.556 66.1402 -57.3744 -173.9022 -48.2657 -171.7803 71.6919 14.7233 -165.0851 139.2225 -40.586 -107.4194 72.7721 -101.611 17.4413 140.2467 78.1979 -162.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296228 0.000000 7.951375 10.199426 0.000000 1.443443 3.491456 6.759096 0.000000 2.372966 3.596170 7.317555 1.529361 0.000000 2.418485 4.283339 6.549204 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0.02288 0.09217 0.12914 1.17425 0.81410 0.72341 0.64045 0.87551 0.91514 0.89316 0.13356 0.19801 0.12409 1.17427 0.81402 0.72127 0.60180 0.87192 0.87961 0.89041 0.05853 0.09436 0.07689 1.17420 0.81414 0.72354 0.65637 0.88325 0.92936 0.88990 0.10646 0.19215 0.15785 1.17442 0.81387 0.75239 0.38734 0.89401 0.91467 0.76078 -0.18847 -0.22943 0.17853 1.17435 0.81393 0.75997 0.36380 0.91420 0.88341 0.82044 -0.17556 -0.00442 0.16037 1.17436 0.81396 0.74202 0.55600 0.89824 0.93502 0.78649 0.11736 0.15201 0.27114 1.17420 0.81411 0.72112 0.71889 0.88631 0.94460 0.87269 0.12934 0.26258 0.10898 1.17422 0.81424 0.72615 0.69747 0.93053 0.91655 0.87501 0.23287 0.22315 0.15124 1.17448 0.81389 0.80204 0.20458 0.85651 0.86784 0.78653 0.05807 0.18224 0.17640 1.17423 0.81412 0.72940 0.62766 0.87387 0.94736 0.88049 0.10337 0.25757 0.09592 1.17438 0.81410 0.75180 0.66145 0.96311 0.88893 0.78138 0.21520 0.22179 0.21836 1.17466 0.81384 0.79782 0.32122 0.91882 0.84827 0.68583 0.06447 0.04902 0.13751 1.17416 0.81429 0.73076 0.68668 0.93477 0.89552 0.92941 0.22500 0.16075 0.21897 0.52233 0.23118 0.51625 0.20744 0.51389 0.23469 0.51790 0.26932 0.52071 0.25865 0.51437 0.24148 0.51840 0.26701 0.52251 0.24659 0.51894 0.23899 0.51845 0.25188 0.51444 0.25588 0.51691 0.26175 0.51382 0.26086 0.51342 0.24583 0.51440 0.24068 0.51856 0.25722 0.51158 0.22379 0.50906 0.24233 0.50848 0.23192 0.51122 0.25763 -2.7648 4.4494 -3.4067 6.2488 -145.8938 -104.4449 -110.5169 -0.6100 -1.7795 6.0249 -25.6086 15.8403 9.7683 -0.6100 -1.7795 6.0249 -17.5764 3.5928 17.2804 10.2346 115.0953 -90.4300 10.0212 4.8443 -4.0708 -8.9864 -7734.7312 -958.8039 -770.0099 -115.2869 41.2613 25.4614 -18.1578 14.7563 -6.0013 -1277.7881 -1303.7565 -299.6970 108.4723 -18.8770 -1.2029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330376 0.000000 8.178691 10.411264 0.000000 1.505858 3.581344 6.833171 0.000000 2.439907 3.668734 7.322931 1.566704 0.000000 2.469345 4.378047 6.441260 1.535157 2.610693 0.000000 3.854512 5.886816 4.983592 2.597162 3.418061 1.558329 0.000000 3.775165 4.943275 6.792651 2.607878 1.551240 2.905628 3.167002 0.000000 4.515679 6.467656 4.347201 3.029141 3.240103 2.637238 1.535874 2.581312 0.000000 2.365490 2.486840 8.801632 2.415919 1.520539 3.344328 4.534818 2.596003 4.627008 0.000000 4.490010 6.116863 5.309789 3.037922 2.553862 3.084160 2.579981 1.522370 1.364819 3.929352 0.000000 5.808425 7.882644 2.857737 4.343343 4.622228 3.967563 2.582514 3.957539 1.527146 6.075923 2.500206 0.000000 5.003871 6.796401 5.316359 3.923186 4.613206 2.538680 1.556625 4.047031 2.540144 5.525663 3.516479 3.242359 0.000000 1.415929 1.244087 9.225366 2.398578 2.454914 3.324732 4.768994 3.774464 5.248017 1.502488 4.886782 6.661760 5.779466 0.000000 5.891380 8.105641 2.445185 4.554855 5.050600 4.493275 3.299612 4.806305 2.559220 6.535277 3.454784 1.548887 4.272949 6.918661 0.000000 3.644637 3.016553 9.813848 3.735130 2.604192 4.488082 5.607705 3.171548 5.568521 1.355560 4.663162 7.018163 6.420680 2.497349 7.618484 0.000000 7.356325 9.603701 1.259591 6.061090 6.579063 5.906594 4.600503 6.261351 3.929748 8.068077 4.834485 2.579190 5.291028 8.430733 1.533652 9.138326 0.000000 7.990673 10.234062 2.435035 6.830849 7.381105 6.914587 5.781115 7.285360 5.155948 8.848038 5.940782 3.955513 6.637856 9.110039 2.599801 9.960998 1.524772 0.000000 2.085883 4.303968 6.237338 1.102534 2.229017 2.182907 2.738938 3.209598 3.000604 3.283538 3.208396 4.021191 4.244270 3.190235 3.872500 4.605910 5.335542 5.938790 0.000000 2.945764 4.128496 7.306655 2.178574 1.108834 3.468866 4.066624 2.171526 3.613746 2.147797 2.836080 4.774018 5.405799 2.997084 4.955704 3.073510 6.441476 7.061327 2.349756 0.000000 2.509486 4.404093 6.850767 2.147958 3.497033 1.106056 2.174093 3.990899 3.524546 3.991978 4.148637 4.668718 2.876750 3.554303 5.006457 5.166462 6.317689 7.243145 2.608245 4.297719 0.000000 2.860657 4.242082 7.154958 2.174225 2.718301 1.106712 2.204710 2.737451 3.111085 3.110949 3.274900 4.544433 2.642328 3.274823 5.325254 4.014674 6.731546 7.836183 3.086314 3.764258 1.769635 0.000000 4.092243 6.306959 4.518058 2.972026 4.073686 2.157626 1.112345 4.076056 2.136000 5.220855 3.347173 2.642701 2.157771 5.234495 2.868429 6.407211 4.046115 5.102439 2.742928 4.551511 2.337473 3.058696 0.000000 3.934616 4.910672 7.217723 2.929837 2.179443 2.747886 3.133658 1.106364 2.922954 2.763606 2.180976 4.365922 3.633618 3.838751 5.400347 3.180148 6.822486 7.966556 3.752125 3.078815 3.775233 2.181872 4.182204 0.000000 4.561819 5.378958 7.414144 3.544030 2.174337 3.995149 4.232461 1.105471 3.444851 2.897787 2.157023 4.646801 5.032924 4.300262 5.499467 3.046973 6.893413 7.867087 4.091093 2.452208 5.066990 3.739923 5.129827 1.767060 0.000000 5.416292 6.962182 5.191582 3.987805 3.304701 4.172334 3.547758 2.235009 2.109444 4.659226 1.099902 2.646159 4.393259 5.740421 3.542743 5.239250 4.748388 5.792675 4.013056 3.292192 5.223439 4.361260 4.194374 2.991010 2.373740 0.000000 6.550055 8.498695 2.981377 5.050778 5.017875 4.798288 3.502558 4.132893 2.173436 6.478820 2.616315 1.105430 4.034303 7.258651 2.169710 7.274893 2.863453 4.180718 4.775285 5.063532 5.610571 5.239870 3.718218 4.611926 4.584713 2.307703 0.000000 6.383982 8.478927 2.561173 4.975972 5.415832 4.284453 2.743504 4.694595 2.187742 6.793172 3.324065 1.106099 2.892168 7.291977 2.161233 7.734928 2.714590 4.217292 4.726015 5.708204 4.835599 4.802307 2.704001 4.886791 5.443111 3.561178 1.766427 0.000000 5.038771 6.750701 6.021227 4.232028 5.147921 2.724275 2.202003 4.812956 3.503138 5.866931 4.476836 4.198153 1.105948 5.866655 5.027600 6.794057 5.989196 7.256157 4.594707 6.005649 2.634532 2.799586 2.508617 4.304185 5.840404 5.419220 5.070316 3.778636 0.000000 5.958220 7.845999 4.564642 4.786995 5.436864 3.515107 2.218203 4.742370 2.791512 6.481519 3.907577 2.944936 1.103908 6.794839 4.018673 7.370269 4.763156 6.186482 4.933072 6.115951 3.828332 3.718925 2.502361 4.435478 5.656776 4.589240 3.676171 2.253991 1.786041 0.000000 5.231771 6.748493 5.998639 4.167954 4.530910 2.839971 2.201836 3.712190 2.818202 5.304889 3.413118 3.708546 1.105352 5.752738 4.955598 6.000109 6.022994 7.418079 4.697185 5.413233 3.371790 2.514584 3.087692 3.071753 4.581776 4.257661 4.273322 3.459928 1.790834 1.786784 0.000000 5.744646 7.867065 3.241253 4.444443 4.733433 4.744941 3.811448 4.623539 2.870816 6.229323 3.369783 2.204222 4.998287 6.681926 1.108312 7.278613 2.167586 2.725716 3.670305 4.407446 5.346620 5.576628 3.502060 5.406124 5.178692 3.287177 2.505300 3.091291 5.782836 4.900901 5.571415 0.000000 5.317666 7.614342 3.050034 4.128752 4.948191 4.023833 2.972481 4.971512 2.762727 6.343583 3.820799 2.201622 4.044544 6.488540 1.111771 7.538836 2.137441 2.923748 3.361415 4.933637 4.325479 4.985509 2.229727 5.488410 5.807015 4.178922 3.098338 2.587545 4.594974 3.920662 4.888076 1.764968 0.000000 4.513427 4.110065 9.766673 4.301537 2.923830 4.972345 5.863034 3.009984 5.573968 2.151462 4.483737 6.955913 6.605850 3.509870 7.673524 1.095336 9.153568 10.023252 5.116189 3.279302 5.795378 4.451162 6.744629 3.064503 2.527783 4.876319 7.049000 7.699405 7.117335 7.470919 6.072153 7.302087 7.750816 0.000000 4.060901 2.745810 10.826439 4.486649 3.569409 5.196786 6.452897 4.229710 6.562600 2.124418 5.724206 8.036838 7.196556 2.708956 8.611068 1.096170 10.139470 10.938928 5.379147 4.023183 5.718245 4.664832 7.222167 4.116594 4.123934 6.331115 8.337814 8.716236 7.447442 8.197691 6.764280 8.283762 8.458244 1.877087 0.000000 8.289534 10.443454 3.033907 7.104926 7.447071 7.359457 6.286649 7.323242 5.438045 8.924301 5.993450 4.274512 7.233642 9.305333 3.001757 9.961235 2.160025 1.107935 6.210815 6.992308 7.804676 8.241118 5.739642 8.107543 7.764796 5.665644 4.260809 4.726181 7.948635 6.829788 7.910438 2.755778 3.549344 9.941893 10.963466 0.000000 8.958352 11.231251 2.590108 7.815688 8.425070 7.789750 6.586484 8.285107 6.043217 9.890133 6.903619 4.746376 7.286854 10.118050 3.517512 11.012678 2.169663 1.101206 6.934440 8.143510 8.049630 8.707082 5.853440 8.913343 8.882478 6.749634 4.943527 4.804179 7.848775 6.717060 8.103723 3.792076 3.777997 11.074934 11.988575 1.791310 0.000000 7.440953 9.684908 3.258819 6.425824 7.117474 6.621900 5.667338 7.251726 5.235804 8.518127 6.040883 4.276334 6.669372 8.622027 2.758372 9.700683 2.187316 1.105058 5.447334 6.769105 6.839357 7.622856 4.876184 7.950667 7.896895 6.034009 4.700520 4.611029 7.179898 6.358508 7.517552 2.767604 2.696222 9.872891 10.624044 1.779433 1.808816 0.000000 0.8534560 0.1777815 0.1747329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 211 211 211 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 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 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 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= 11026 NPrTT= 55716 LenC2= 9786 LenP2D= 31796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.737308494771 -807.878501030150 -0.141192535379 -807.974001936283 -0.095500906134 -807.319048255745 0.654953680538 -808.105648244479 -0.786599988734 -808.159941612203 -0.054293367724 -808.164778700842 -0.004837088639 -808.164951945842 -0.000173245000 -808.164998591913 -0.000046646071 -808.165002741415 -0.000004149502 -808.165069200877 -0.000066459462 -808.165069493967 -0.000000293090 -808.165069440243 0.000000053724 -808.165069688395 -0.000000248152 -808.165069707587 -0.000000019193 -808.165069708505 -0.000000000918 -808.165069708582 -0.000000000077 -808.165069708560 0.000000000023 -808.165069709 18 8.053689866525e+02 -4.532500838703e+03 1.594483634743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08775321e+00 1.75053052e+00 -1.34031102e+00 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001052716 -0.036417839 0.023760659 0.039442734 -0.018555767 0.010087271 -0.020016391 -0.035131923 0.016833055 -0.029637398 -0.006395879 -0.004359634 0.003005002 0.009540286 -0.004548466 0.000037390 0.002703750 -0.000265383 0.003496851 0.000283021 0.000447688 0.001854176 0.006867673 -0.001796094 -0.000642944 -0.011231437 -0.001108505 0.003170361 0.006071593 -0.004769379 0.000080164 0.007979878 -0.000493806 0.002928236 0.007893967 -0.010770346 -0.001798785 -0.002619186 -0.004405005 -0.006674189 0.023210947 -0.010239115 -0.008751953 -0.008582603 0.013625854 0.005546771 0.014091832 -0.008015533 0.015015046 0.022616260 -0.009529904 -0.005270893 0.004033385 0.006480589 -0.003098105 -0.003251939 0.003109520 -0.004168043 0.004090582 0.004046004 -0.000263813 -0.003965106 0.003935161 0.003172694 0.004531698 -0.005109434 -0.006182336 -0.003810902 0.005634107 0.006273785 -0.004949440 -0.002154439 0.003490959 0.004603086 0.000508687 -0.006664272 0.005049210 -0.000469179 -0.000731080 0.006202976 -0.000541280 -0.002233854 -0.008224006 -0.001586235 0.002906715 -0.005907708 0.000184435 -0.006653262 -0.000049181 -0.001588255 0.002601194 0.003388358 -0.004425796 0.004892663 0.006987278 0.000335023 0.002213595 -0.005331908 0.001959409 -0.001566001 0.007059681 -0.004383183 0.006677994 -0.003159462 0.001287386 -0.000045084 0.003312150 -0.008392657 -0.005895331 -0.000855478 -0.000331496 0.004540117 0.007922151 -0.002951722 0.039442734 0.009719012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.182659286743 -808.182913849608 -0.000254562865 -808.182915330380 -0.000001480772 -808.182915473622 -0.000000143242 -808.182930768139 -0.000015294517 -808.182930954541 -0.000000186402 -808.182930911314 0.000000043226 -808.182931153157 -0.000000241843 -808.182931164667 -0.000000011509 -808.182931166733 -0.000000002066 -808.182931166871 -0.000000000138 -808.182931166855 0.000000000016 -808.182931166883 -0.000000000028 -808.182931167 13 8.041463944094e+02 -4.492270726978e+03 1.575342128190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802258 -18.764908 -18.757426 -10.024966 -10.001124 -9.971214 -9.938222 -9.934590 -9.924635 -9.921367 -9.920570 -9.918713 -9.917504 -9.909684 -9.908904 -9.907033 -9.906899 -9.895810 -1.001169 -0.960436 -0.936413 -0.782413 -0.757354 -0.728615 -0.706715 -0.700997 -0.674391 -0.644191 -0.623673 -0.597433 -0.575354 -0.561499 -0.521223 -0.491738 -0.486710 -0.480948 -0.445425 -0.440381 -0.434869 -0.432405 -0.418538 -0.412747 -0.405351 -0.398545 -0.388467 -0.381207 -0.377750 -0.373098 -0.365222 -0.362667 -0.350272 -0.346974 -0.340238 -0.335557 -0.330231 -0.326748 -0.321535 -0.316650 -0.306628 -0.297956 -0.291289 -0.283636 -0.250715 -0.249534 -0.226350 -0.219669 -0.205835 -0.092083 -0.072112 -0.033206 0.016677 0.037250 0.064021 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85919 0.95562 0.91433 0.98085 1.22232 1.19037 0.15915 0.42300 0.39638 1.13254 0.85913 0.98001 0.84806 1.09702 1.16555 1.10963 0.26403 0.38686 0.36416 1.13256 0.85915 0.97830 0.86872 1.27372 0.95830 1.13092 0.38146 0.34215 0.28745 1.17450 0.81391 0.74556 0.59558 0.80383 0.86480 0.85663 0.05409 0.03238 0.14465 1.17431 0.81401 0.72450 0.60821 0.85850 0.88724 0.88663 0.03048 0.14456 0.08109 1.17428 0.81413 0.72340 0.64429 0.87537 0.89558 0.89952 0.13175 0.17338 0.13737 1.17432 0.81403 0.71946 0.62818 0.87103 0.86726 0.87990 0.07160 0.07336 0.08811 1.17426 0.81416 0.72249 0.67156 0.87774 0.93384 0.86427 0.12275 0.20705 0.11528 1.17447 0.81392 0.75244 0.40814 0.89600 0.89505 0.75723 -0.15907 -0.22888 0.16243 1.17443 0.81399 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0.23605 0.50635 0.26055 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 H H H H H H H H H H H H H H H H H H H H -0.233678 -0.206977 -0.212719 -0.085924 -0.209525 -0.469077 -0.187242 -0.503405 0.528289 0.314005 -0.440204 -0.593207 -0.725813 0.078814 -0.506430 -0.676215 0.241475 -0.769837 0.237902 0.261406 0.248437 0.205190 0.199572 0.231607 0.212726 0.224954 0.230700 0.236569 0.223276 0.225420 0.221068 0.244031 0.236628 0.227233 0.257799 0.241271 0.258787 0.233094 0.00000 -9.83119778e-01 1.17271436e+00 -3.82935408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4988 2.9807 -0.9733 4.0095 -139.4170 -102.1587 -113.5470 6.1011 -28.4690 3.5129 -21.0428 16.2155 4.8273 6.1011 -28.4690 3.5129 32.4987 -23.6766 40.5190 3.2627 54.7031 21.7746 -13.3034 -1.6475 6.0842 5.0780 -7605.2352 -857.0482 -1064.8128 105.4403 -903.2543 17.0065 -33.5753 -242.0674 -4.8627 -1197.9746 -1379.5251 -318.5477 43.7289 -89.5412 36.4170 0 -808.1829312 3.561E-9 2.817E-5 -15.6447792,12.0558271,3.5889522,4.5359909,-21.165978,2.6117249 C01 [X(C15H20O3)] -0.9831198 1.1727144 -0.3829354 @ -0.000050763 0.000033564 -0.000015592 0.000009070 -0.000006745 0.000002301 0.000005008 -0.000020709 0.000024174 0.000060465 -0.000013111 0.000076694 -0.000006457 0.000010407 -0.000055356 0.000004090 -0.000013283 -0.000026522 0.000003893 -0.000011237 0.000000686 0.000010303 0.000007451 0.000019298 -0.000048605 -0.000002569 -0.000024074 0.000020290 -0.000000710 0.000009228 0.000008507 0.000007406 -0.000033213 0.000030180 -0.000024660 0.000105098 -0.000013133 0.000003985 0.000009702 0.000009503 -0.000001664 -0.000033165 0.000024379 0.000109494 -0.000137230 0.000000129 -0.000012694 -0.000007428 -0.000055896 0.000039565 0.000002545 0.000004005 -0.000069077 0.000015234 -0.000005462 -0.000007732 -0.000015393 0.000009460 -0.000005994 0.000012622 -0.000000161 -0.000005667 0.000003835 -0.000011607 -0.000001337 -0.000002819 -0.000001484 0.000003476 -0.000002703 -0.000001952 -0.000005755 -0.000001744 -0.000007802 -0.000003745 -0.000002349 -0.000002313 0.000002175 0.000010729 0.000006027 0.000015503 0.000008162 -0.000014575 0.000006568 -0.000006132 -0.000003928 -0.000003687 0.000002001 -0.000007533 -0.000004552 -0.000007541 -0.000002898 0.000002871 0.000002170 0.000016714 -0.000032276 0.000014259 -0.000021333 -0.000038322 0.000053876 -0.000003777 0.000000020 -0.000010548 0.000003301 -0.000003945 -0.000013225 0.000025152 0.000016151 0.000008566 -0.000000372 0.000003985 -0.000006276 0.000009577 0.000026848 0.000020129 228.1586999999999 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000155173 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8152.inp" -scrdir="/scratch/" chk=000155173-Freq.chk nprocshared=12 mem=21GB #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 000155173 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000271 0.000072 0.079953 0.028061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.5993057405 220 512 220 67 67 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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330376 0.000000 8.178691 10.411264 0.000000 1.505857 3.581344 6.833171 0.000000 2.439907 3.668734 7.322930 1.566704 0.000000 2.469345 4.378047 6.441260 1.535157 2.610693 0.000000 3.854511 5.886815 4.983593 2.597162 3.418060 1.558329 0.000000 3.775165 4.943275 6.792651 2.607878 1.551240 2.905628 3.167002 0.000000 4.515679 6.467656 4.347201 3.029141 3.240103 2.637238 1.535874 2.581313 0.000000 2.365489 2.486839 8.801632 2.415919 1.520540 3.344328 4.534818 2.596003 4.627008 0.000000 4.490009 6.116862 5.309790 3.037922 2.553861 3.084159 2.579981 1.522370 1.364818 3.929352 0.000000 5.808425 7.882644 2.857737 4.343344 4.622228 3.967563 2.582514 3.957540 1.527146 6.075923 2.500206 0.000000 5.003870 6.796400 5.316359 3.923187 4.613206 2.538679 1.556625 4.047031 2.540144 5.525663 3.516479 3.242360 0.000000 1.415928 1.244087 9.225366 2.398578 2.454914 3.324732 4.768993 3.774464 5.248017 1.502487 4.886782 6.661760 5.779465 0.000000 5.891379 8.105640 2.445186 4.554854 5.050599 4.493274 3.299612 4.806305 2.559220 6.535277 3.454784 1.548887 4.272949 6.918660 0.000000 3.644637 3.016552 9.813849 3.735130 2.604192 4.488082 5.607705 3.171548 5.568521 1.355561 4.663162 7.018164 6.420680 2.497350 7.618484 0.000000 7.356325 9.603700 1.259591 6.061090 6.579063 5.906593 4.600502 6.261352 3.929747 8.068077 4.834485 2.579190 5.291028 8.430732 1.533652 9.138325 0.000000 7.990672 10.234061 2.435035 6.830849 7.381104 6.914586 5.781114 7.285359 5.155948 8.848038 5.940782 3.955513 6.637856 9.110038 2.599801 9.960998 1.524772 0.000000 2.085883 4.303968 6.237338 1.102534 2.229017 2.182907 2.738938 3.209599 3.000605 3.283537 3.208396 4.021191 4.244270 3.190234 3.872500 4.605910 5.335542 5.938790 0.000000 2.945763 4.128496 7.306655 2.178574 1.108834 3.468866 4.066623 2.171526 3.613747 2.147797 2.836080 4.774018 5.405799 2.997084 4.955703 3.073510 6.441475 7.061326 2.349755 0.000000 2.509485 4.404093 6.850768 2.147959 3.497033 1.106057 2.174093 3.990900 3.524547 3.991978 4.148638 4.668719 2.876751 3.554303 5.006458 5.166463 6.317689 7.243145 2.608245 4.297719 0.000000 2.860658 4.242082 7.154959 2.174226 2.718301 1.106712 2.204710 2.737452 3.111086 3.110950 3.274900 4.544433 2.642327 3.274823 5.325254 4.014675 6.731546 7.836183 3.086315 3.764259 1.769636 0.000000 4.092242 6.306958 4.518059 2.972026 4.073685 2.157625 1.112344 4.076057 2.136000 5.220855 3.347172 2.642701 2.157771 5.234494 2.868429 6.407211 4.046115 5.102439 2.742928 4.551511 2.337473 3.058696 0.000000 3.934616 4.910672 7.217723 2.929837 2.179443 2.747885 3.133658 1.106364 2.922954 2.763606 2.180976 4.365922 3.633618 3.838751 5.400346 3.180148 6.822485 7.966555 3.752125 3.078815 3.775233 2.181872 4.182204 0.000000 4.561819 5.378957 7.414144 3.544029 2.174337 3.995148 4.232461 1.105470 3.444851 2.897787 2.157023 4.646802 5.032924 4.300262 5.499467 3.046973 6.893412 7.867087 4.091093 2.452208 5.066990 3.739923 5.129826 1.767060 0.000000 5.416291 6.962181 5.191583 3.987805 3.304700 4.172334 3.547758 2.235008 2.109444 4.659226 1.099902 2.646159 4.393260 5.740420 3.542743 5.239250 4.748388 5.792675 4.013056 3.292192 5.223440 4.361260 4.194375 2.991010 2.373740 0.000000 6.550054 8.498695 2.981377 5.050778 5.017875 4.798287 3.502558 4.132893 2.173435 6.478819 2.616315 1.105430 4.034303 7.258651 2.169710 7.274893 2.863453 4.180718 4.775285 5.063531 5.610571 5.239870 3.718218 4.611926 4.584713 2.307703 0.000000 6.383982 8.478927 2.561174 4.975973 5.415831 4.284453 2.743503 4.694595 2.187742 6.793172 3.324065 1.106099 2.892168 7.291977 2.161234 7.734928 2.714591 4.217292 4.726015 5.708204 4.835600 4.802307 2.704002 4.886790 5.443111 3.561178 1.766427 0.000000 5.038771 6.750701 6.021227 4.232028 5.147920 2.724275 2.202003 4.812956 3.503138 5.866931 4.476836 4.198153 1.105948 5.866655 5.027599 6.794057 5.989196 7.256157 4.594707 6.005649 2.634532 2.799585 2.508617 4.304184 5.840404 5.419220 5.070316 3.778636 0.000000 5.958219 7.845999 4.564642 4.786995 5.436863 3.515107 2.218203 4.742369 2.791512 6.481519 3.907576 2.944936 1.103908 6.794838 4.018673 7.370269 4.763156 6.186482 4.933073 6.115950 3.828332 3.718924 2.502361 4.435477 5.656775 4.589240 3.676171 2.253990 1.786041 0.000000 5.231771 6.748493 5.998639 4.167954 4.530910 2.839971 2.201836 3.712191 2.818202 5.304889 3.413118 3.708545 1.105352 5.752738 4.955598 6.000109 6.022993 7.418079 4.697186 5.413232 3.371791 2.514584 3.087692 3.071753 4.581776 4.257661 4.273321 3.459928 1.790834 1.786783 0.000000 5.744646 7.867065 3.241253 4.444443 4.733433 4.744941 3.811448 4.623539 2.870816 6.229323 3.369783 2.204222 4.998288 6.681926 1.108312 7.278613 2.167586 2.725716 3.670306 4.407445 5.346621 5.576628 3.502060 5.406123 5.178692 3.287177 2.505299 3.091291 5.782836 4.900901 5.571415 0.000000 5.317666 7.614341 3.050034 4.128752 4.948190 4.023832 2.972481 4.971512 2.762727 6.343582 3.820798 2.201622 4.044543 6.488539 1.111771 7.538836 2.137441 2.923748 3.361415 4.933636 4.325479 4.985509 2.229726 5.488410 5.807014 4.178922 3.098338 2.587545 4.594973 3.920661 4.888075 1.764969 0.000000 4.513427 4.110065 9.766673 4.301537 2.923831 4.972345 5.863034 3.009984 5.573968 2.151462 4.483737 6.955913 6.605850 3.509870 7.673524 1.095336 9.153567 10.023252 5.116190 3.279302 5.795378 4.451163 6.744629 3.064504 2.527783 4.876319 7.049000 7.699405 7.117334 7.470919 6.072153 7.302088 7.750816 0.000000 4.060901 2.745810 10.826439 4.486649 3.569409 5.196786 6.452897 4.229710 6.562600 2.124418 5.724206 8.036838 7.196556 2.708956 8.611068 1.096170 10.139469 10.938927 5.379147 4.023183 5.718245 4.664832 7.222167 4.116594 4.123933 6.331115 8.337814 8.716236 7.447442 8.197691 6.764280 8.283762 8.458243 1.877087 0.000000 8.289533 10.443453 3.033906 7.104926 7.447070 7.359457 6.286649 7.323242 5.438045 8.924301 5.993450 4.274512 7.233642 9.305333 3.001757 9.961235 2.160025 1.107936 6.210815 6.992307 7.804676 8.241118 5.739642 8.107542 7.764796 5.665644 4.260808 4.726182 7.948635 6.829788 7.910437 2.755777 3.549344 9.941892 10.963466 0.000000 8.958352 11.231250 2.590108 7.815688 8.425070 7.789750 6.586484 8.285107 6.043217 9.890133 6.903619 4.746376 7.286854 10.118050 3.517512 11.012678 2.169663 1.101207 6.934440 8.143509 8.049631 8.707082 5.853440 8.913343 8.882478 6.749634 4.943527 4.804180 7.848775 6.717060 8.103723 3.792076 3.777997 11.074934 11.988575 1.791310 0.000000 7.440952 9.684908 3.258819 6.425824 7.117473 6.621899 5.667338 7.251725 5.235804 8.518126 6.040883 4.276334 6.669372 8.622026 2.758372 9.700682 2.187315 1.105058 5.447334 6.769104 6.839357 7.622856 4.876183 7.950666 7.896894 6.034009 4.700519 4.611029 7.179897 6.358508 7.517552 2.767604 2.696222 9.872891 10.624043 1.779433 1.808816 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,15,12,11,8,6,7,17,10,9,5,4,14,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:38OO1O1CCCCCC3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s7;s5;s8s9;s9;s7;s1s2s10;s12;s10;s3s15;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8534560 0.1777815 0.1747329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9786 LenP2D= 31796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.767529079651 -807.894998653369 -0.127469573718 -807.960064907081 -0.065066253711 -807.444736694611 0.515328212470 -808.143446329219 -0.698709634608 -808.173819911642 -0.030373582423 -808.181620185769 -0.007800274127 -808.182629173835 -0.001008988066 -808.182675501714 -0.000046327879 -808.182680556622 -0.000005054908 -808.182890229288 -0.000209672666 -808.182890530219 -0.000000300931 -808.182890499524 0.000000030695 -808.182890759279 -0.000000259755 -808.182890786377 -0.000000027097 -808.182890787180 -0.000000000804 -808.182890787269 -0.000000000089 -808.182890787291 -0.000000000022 -808.182890787346 -0.000000000055 -808.182890787 19 8.041466421444e+02 -4.492271138370e+03 1.575342299698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065179. IVT= 168154 IEndB= 168154 NGot= 2818572288 MDV= 2522903930 LenX= 2522903930 LenY= 2522855089 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= 24310 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 2.82D+02 6.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.32D+02 2.91D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.35D-01 7.13D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.75D-04 1.49D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.48D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.58D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.48D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.508 -1.371 134.551 14.352 5.007 148.478 343.470 -9.044 232.553 38.824 21.822 280.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.400S 2017-08-31T22:48:27.000+02:00 -18.80226 -18.76490 -18.75742 -10.02497 -10.00112 -9.97122 -9.93824 -9.93459 -9.92462 -9.92138 -9.92057 -9.91869 -9.91750 -9.90968 -9.90889 -9.90702 -9.90689 -9.89580 -1.00117 -0.96043 -0.93641 -0.78241 -0.75735 -0.72861 -0.70671 -0.70100 -0.67439 -0.64419 -0.62367 -0.59743 -0.57535 -0.56150 -0.52122 -0.49174 -0.48671 -0.48095 -0.44542 -0.44037 -0.43487 -0.43241 -0.41854 -0.41275 -0.40535 -0.39854 -0.38847 -0.38120 -0.37775 -0.37310 -0.36522 -0.36267 -0.35027 -0.34697 -0.34024 -0.33556 -0.33023 -0.32675 -0.32154 -0.31665 -0.30663 -0.29795 -0.29129 -0.28363 -0.25072 -0.24954 -0.22635 -0.21967 -0.20583 -0.09209 -0.07211 -0.03320 0.01667 0.03725 0.06403 0.07024 0.07500 0.07965 0.08591 0.10040 0.10397 0.11173 0.11402 0.11828 0.12181 0.13121 0.13239 0.14106 0.14300 0.14686 0.14866 0.15114 0.15638 0.16286 0.16604 0.17619 0.18085 0.18702 0.19434 0.19778 0.20369 0.20970 0.21129 0.21572 0.22284 0.23154 0.23486 0.24241 0.25218 0.25460 0.25618 0.26973 0.27277 0.27675 0.28834 0.29836 0.30281 0.30684 0.32134 0.32547 0.33258 0.33424 0.34000 0.35397 0.36068 0.36594 0.37698 0.38279 0.39352 0.39856 0.40400 0.40882 0.41993 0.42317 0.43184 0.44100 0.45003 0.46389 0.46808 0.47654 0.48576 0.49384 0.50253 0.51539 0.52190 0.53647 0.54562 0.55395 0.55912 0.58692 0.60030 0.61404 0.62944 0.65464 0.66105 0.67922 0.71989 0.74756 0.75770 0.78034 0.79751 0.80252 0.81167 0.84134 0.85345 0.86109 0.86694 0.87761 0.88989 0.90462 0.91266 0.93361 0.94748 0.95528 0.98039 0.99490 1.00170 1.02346 1.02858 1.05103 1.06602 1.07608 1.08919 1.09773 1.10486 1.12793 1.12943 1.14750 1.16881 1.17904 1.19784 1.22419 1.23426 1.24088 1.25056 1.28815 1.33305 1.36923 1.43931 1.48971 1.57202 1.61816 1.66794 1.77278 22.33170 22.39153 22.45300 22.52092 22.53721 22.58952 22.59638 22.60419 22.62392 22.63590 22.66263 22.68136 22.68943 22.70594 22.75693 41.51267 41.52454 41.55458 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 H H H H H H H H H H H H H H H H H H H H -0.233678 -0.206978 -0.212715 -0.085921 -0.209425 -0.469229 -0.187420 -0.503335 0.528880 0.313786 -0.440386 -0.593335 -0.725780 0.078892 -0.506352 -0.676127 0.241465 -0.769838 0.237834 0.261372 0.248442 0.205227 0.199584 0.231616 0.212702 0.224956 0.230706 0.236565 0.223272 0.225383 0.221037 0.244012 0.236597 0.227239 0.257801 0.241268 0.258793 0.233088 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 O O O C C C C C C C C C C C C C C C -0.233678 -0.206978 -0.212715 0.151913 0.051947 -0.015559 0.012164 -0.059016 0.528880 0.313786 -0.215430 -0.126064 -0.056089 0.078892 -0.025743 -0.191087 0.241465 -0.036688 0.00000 -1.02107673e+00 -6.78756382e-02 1.20046957e+00 2.18508198e+02 -1.37074261e+00 1.34550976e+02 1.43515807e+01 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