Gaussian 09 GINC-KIMIK2069 CBGUSER 000225392 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24120.inp" -scrdir="/scratch/" chk=000225392.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225392 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 6 10 6 11 5 6 7 17 9 18 19 8 20 21 11 22 23 13 24 25 12 26 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 39 40 1.4528 1.436 1.4503 1.4354 1.4077 1.4529 1.5462 1.5467 1.5383 1.1147 1.5303 1.1139 1.1089 1.5329 1.1043 1.1125 1.5275 1.1057 1.1073 1.5347 1.1113 1.1059 1.5248 1.1066 1.1046 1.1031 1.5313 1.1123 1.1118 1.5263 1.1071 1.11 1.5267 1.1085 1.1086 1.0956 1.0964 1.0961 1.0963 1.0964 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 6 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 2 3 3 4 4 4 4 8 8 20 7 7 7 11 11 22 5 5 5 13 13 24 1 1 1 2 2 12 3 3 3 8 8 27 10 10 10 14 14 29 9 9 9 15 15 31 12 12 12 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 10 11 6 7 17 7 17 17 4 9 18 9 18 18 3 4 19 4 19 19 8 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 2 12 26 12 26 26 8 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.3216 115.91 115.4688 107.447 112.0303 109.6726 110.0415 108.4847 109.0939 108.3623 104.2597 107.8731 114.5255 109.9501 111.48 104.514 110.2706 109.1176 114.0276 103.35 114.8591 111.0619 110.3698 108.4645 110.1175 110.1089 106.6057 109.9088 110.3183 110.1543 110.2158 109.9327 106.2523 111.7377 108.8001 110.1783 109.3805 110.3041 106.2755 109.6725 105.7825 109.5905 105.8066 108.8845 116.8975 110.1561 107.7728 101.4554 112.5372 113.4634 110.7591 112.2078 108.7318 108.8787 110.729 110.7015 105.3355 111.612 110.2143 109.1448 109.7543 109.8722 106.0906 111.3834 109.8875 109.9156 109.6553 109.6165 106.2502 111.8012 111.5716 111.1026 107.4357 107.4311 107.2632 111.6434 111.6158 111.1561 107.3641 107.4292 107.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 10 5 5 5 10 10 10 6 6 6 11 11 11 6 6 6 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 1 1 1 4 4 4 18 18 18 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 2 2 2 26 26 26 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 10 10 10 6 6 6 10 10 10 6 6 6 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 9 18 2 12 26 3 4 19 1 12 26 2 4 19 8 27 28 1 9 18 1 9 18 1 9 18 2 3 19 2 3 19 2 3 19 8 20 21 8 20 21 8 20 21 13 24 25 13 24 25 13 24 25 11 22 23 11 22 23 11 22 23 3 27 28 3 27 28 3 27 28 15 31 32 15 31 32 15 31 32 14 29 30 14 29 30 14 29 30 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 60.7961 -176.8172 -58.2016 -57.0249 -170.7065 62.4525 -176.9549 -54.0 73.0362 53.3906 167.0567 -66.5189 67.1156 -53.3643 -178.7339 57.0108 -66.11 177.4844 -56.8447 -172.7392 60.8335 64.1323 -51.7622 -178.1895 -174.5743 69.5311 -56.8962 53.8025 171.0062 -69.9702 -68.4179 48.7859 167.8095 172.3011 -70.4951 48.5285 -169.8443 67.7342 -48.7129 -50.3789 -172.8004 70.7525 68.5296 -53.8919 -170.339 81.8486 -39.0227 -155.1595 -159.907 79.2217 -36.9151 -34.2752 -155.1464 88.7168 55.7348 177.471 -65.5411 178.3024 -59.9614 57.0265 -64.4253 57.3109 174.2988 -57.0096 63.2793 -169.9612 -178.8069 -58.518 68.2415 64.3991 -175.312 -48.5525 -178.8249 58.9478 -57.1859 -58.2919 179.4808 63.3471 58.2547 -63.9726 179.8937 -117.1573 120.0141 5.7403 126.5094 3.6807 -110.5931 5.1238 -117.7048 128.0214 179.8731 58.1521 -58.4358 -58.4331 179.8459 63.258 58.0099 -63.711 179.701 -60.2408 60.1014 179.7465 62.2506 -177.4073 -57.7622 178.5419 -61.1159 58.5292 -60.0795 60.0927 179.9803 61.7761 -178.0516 -58.1641 178.0559 -61.7719 58.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9585 LenP2D= 30841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00263 0.00298 0.00356 0.00406 0.00417 0.00570 0.00751 0.01021 0.01358 0.01887 0.02545 0.03060 0.03358 0.03402 0.03530 0.03539 0.03614 0.03954 0.04211 0.04510 0.04556 0.04740 0.04818 0.04855 0.04862 0.04901 0.05087 0.05374 0.05406 0.05504 0.05505 0.05549 0.05558 0.05834 0.06055 0.06218 0.06707 0.07889 0.07964 0.08022 0.08200 0.08294 0.08333 0.08388 0.08474 0.09042 0.09562 0.10061 0.11631 0.11876 0.12001 0.12126 0.12248 0.12364 0.12565 0.12671 0.15056 0.15973 0.15992 0.15998 0.16012 0.16040 0.16239 0.17097 0.17916 0.18367 0.20234 0.20526 0.20832 0.21818 0.22236 0.22692 0.25135 0.26043 0.27878 0.28188 0.28526 0.29097 0.29204 0.29585 0.29872 0.29981 0.30688 0.31335 0.31734 0.32160 0.32318 0.32364 0.32404 0.32540 0.32595 0.32736 0.32767 0.32849 0.32884 0.32929 0.32983 0.33060 0.33176 0.33222 0.33334 0.33513 0.33889 0.34087 0.34090 0.34107 0.34131 0.34163 0.34405 0.36735 0.37861 0.38875 0.43912 RFO step: Lambda=-2.83298768D-08. 1 2 0.00027496 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.80750 2.76788 2.81821 2.76995 2.70400 2.81205 2.93619 2.93620 2.92468 2.09870 2.89812 2.11350 2.09876 2.92450 2.08941 2.08991 2.90393 2.09272 2.09358 2.91971 2.09178 2.09690 2.87837 2.11577 2.09104 2.08187 2.91955 2.09075 2.09065 2.91596 2.09697 2.09048 2.91643 2.09016 2.09670 2.09153 2.09067 2.08882 2.09063 2.09103 2.08884 1.93074 1.93385 1.97157 1.88442 1.99560 1.88483 1.92631 1.86457 1.90327 1.91219 1.86993 1.87974 2.01033 1.88072 1.90720 1.88456 1.90953 1.89602 1.99011 1.83838 1.94175 1.92789 1.91993 1.90150 1.91861 1.91974 1.87538 1.92870 1.92703 1.91909 1.90617 1.90629 1.87566 1.97171 1.89746 1.89631 1.91017 1.91667 1.86859 1.93804 1.89665 1.88615 1.89086 1.89054 1.96223 1.93727 1.89496 1.81627 1.93771 1.96009 1.91301 1.97019 1.88123 1.88290 1.92694 1.92542 1.87382 1.96533 1.90592 1.89566 1.91247 1.92090 1.86052 1.95841 1.90089 1.90928 1.92157 1.91044 1.86064 1.94097 1.93675 1.94368 1.87863 1.88083 1.88017 1.93636 1.94032 1.94314 1.87829 1.88136 1.88164 1.03725 -3.05379 -1.00384 -1.06238 -3.14047 1.00880 3.08072 -1.02743 1.09539 1.05841 3.13998 -1.01011 1.16348 -0.96252 -3.09634 0.99671 -1.13780 3.10880 -0.99678 -3.10585 1.04369 1.15439 -0.95468 -3.08832 -3.00699 1.16713 -0.96651 0.98963 3.10180 -1.10538 -1.20310 0.90907 2.98507 3.01312 -1.15790 0.91811 -3.02014 1.14191 -0.90960 -0.89174 -3.01288 1.21880 1.15140 -0.96973 -3.02124 1.19525 -0.92868 -2.95655 -2.95599 1.20326 -0.82460 -0.83662 -2.96056 1.29477 0.95384 3.06459 -1.15187 3.07574 -1.09668 0.97003 -1.14581 0.96495 3.03167 -0.98837 1.12110 -3.01343 -3.11150 -1.00202 1.14663 1.12495 -3.04876 -0.90010 -3.11006 1.04453 -0.97798 -0.99330 -3.12190 1.13878 1.05320 -1.07540 -3.09791 -1.14812 3.00230 0.98389 3.02761 0.89484 -1.12356 0.93894 -1.19383 3.07095 3.12388 0.99186 -1.03554 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0.00041 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 0.00022 0.00019 0.00019 0.00017 0.00014 0.00014 0.00014 0.00011 0.00012 0.00009 -0.00019 -0.00006 0.00027 0.00000 -0.00005 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00002 -0.00003 -0.00007 -0.00004 0.00006 0.00004 0.00004 0.00011 0.00005 -0.00001 -0.00003 -0.00009 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00001 0.00012 -0.00008 -0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00003 -0.00007 0.00005 0.00002 -0.00008 0.00005 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00008 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00010 0.00011 0.00009 0.00001 0.00009 0.00002 0.00009 0.00016 0.00014 -0.00012 -0.00015 -0.00023 0.00000 -0.00013 0.00000 0.00004 0.00003 0.00004 -0.00001 0.00006 -0.00005 -0.00005 0.00003 -0.00009 -0.00004 0.00003 -0.00008 -0.00004 0.00013 -0.00004 -0.00005 0.00012 -0.00005 -0.00001 0.00015 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00016 0.00013 0.00013 0.00011 0.00008 0.00008 0.00022 0.00019 0.00019 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 -0.00008 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00007 0.00000 0.00000 0.00005 0.00003 0.00002 0.00007 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 0.00008 0.00010 0.00008 -0.00016 -0.00015 -0.00021 -0.00013 -0.00012 -0.00018 -0.00001 0.00000 -0.00005 0.00061 0.00064 0.00067 0.00056 0.00059 0.00061 0.00058 0.00062 0.00064 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 0.00016 0.00013 0.00013 0.00011 0.00007 0.00008 0.00008 0.00004 0.00005 2.80759 2.76769 2.81815 2.77022 2.70400 2.81201 2.93618 2.93624 2.92470 2.09871 2.89811 2.11347 2.09874 2.92450 2.08941 2.08991 2.90394 2.09273 2.09358 2.91972 2.09178 2.09689 2.87834 2.11575 2.09104 2.08187 2.91958 2.09072 2.09065 2.91595 2.09696 2.09048 2.91645 2.09016 2.09670 2.09154 2.09067 2.08883 2.09064 2.09103 2.08883 1.93077 1.93388 1.97154 1.88443 1.99563 1.88484 1.92627 1.86458 1.90325 1.91216 1.86986 1.87970 2.01039 1.88076 1.90724 1.88467 1.90959 1.89601 1.99008 1.83830 1.94172 1.92788 1.91991 1.90150 1.91863 1.91974 1.87539 1.92873 1.92703 1.91906 1.90617 1.90632 1.87563 1.97172 1.89744 1.89627 1.91020 1.91666 1.86862 1.93805 1.89666 1.88627 1.89078 1.89049 1.96223 1.93726 1.89494 1.81622 1.93773 1.96011 1.91302 1.97022 1.88117 1.88296 1.92696 1.92533 1.87388 1.96530 1.90595 1.89568 1.91245 1.92090 1.86052 1.95838 1.90086 1.90936 1.92157 1.91046 1.86060 1.94096 1.93674 1.94370 1.87864 1.88082 1.88017 1.93636 1.94030 1.94317 1.87827 1.88137 1.88164 1.03735 -3.05368 -1.00375 -1.06237 -3.14037 1.00881 3.08081 -1.02727 1.09553 1.05829 3.13983 -1.01035 1.16349 -0.96265 -3.09634 0.99676 -1.13777 3.10884 -0.99679 -3.10578 1.04364 1.15434 -0.95465 -3.08841 -3.00702 1.16717 -0.96659 0.98959 3.10192 -1.10542 -1.20315 0.90918 2.98503 3.01311 -1.15774 0.91810 -3.02016 1.14188 -0.90963 -0.89178 -3.01291 1.21876 1.15135 -0.96979 -3.02130 1.19541 -0.92855 -2.95642 -2.95588 1.20334 -0.82452 -0.83640 -2.96036 1.29496 0.95382 3.06459 -1.15193 3.07571 -1.09670 0.96996 -1.14582 0.96496 3.03162 -0.98835 1.12111 -3.01337 -3.11150 -1.00203 1.14668 1.12498 -3.04874 -0.90003 -3.11003 1.04458 -0.97796 -0.99328 -3.12186 1.13879 1.05328 -1.07530 -3.09784 -1.14828 3.00215 0.98368 3.02749 0.89473 -1.12373 0.93893 -1.19383 3.07089 3.12449 0.99251 -1.03487 -1.05185 3.09935 1.07198 1.01651 -1.11547 3.14033 -1.03905 1.05161 -3.13715 1.08585 -3.10667 -1.01225 3.12637 -1.06615 1.02827 -1.04855 1.04096 3.13930 1.07160 -3.12206 -1.02373 3.11144 -1.08223 1.01611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000008 0.001985 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.661434e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 6 10 6 11 5 6 7 17 9 18 19 8 20 21 11 22 23 13 24 25 12 26 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 39 40 1.4857 1.4647 1.4913 1.4658 1.4309 1.4881 1.5538 1.5538 1.5477 1.1106 1.5336 1.1184 1.1106 1.5476 1.1057 1.1059 1.5367 1.1074 1.1079 1.545 1.1069 1.1096 1.5232 1.1196 1.1065 1.1017 1.545 1.1064 1.1063 1.5431 1.1097 1.1062 1.5433 1.1061 1.1095 1.1068 1.1063 1.1054 1.1063 1.1065 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 6 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 2 3 3 4 4 4 4 8 8 20 7 7 7 11 11 22 5 5 5 13 13 24 1 1 1 2 2 12 3 3 3 8 8 27 10 10 10 14 14 29 9 9 9 15 15 31 12 12 12 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 10 11 6 7 17 7 17 17 4 9 18 9 18 18 3 4 19 4 19 19 8 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 2 12 26 12 26 26 8 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.6235 110.8015 112.9624 107.9696 114.3397 107.9926 110.3697 106.832 109.0492 109.5602 107.1388 107.701 115.1834 107.7575 109.2747 107.9771 109.4083 108.6338 114.0248 105.3317 111.2542 110.46 110.0036 108.948 109.9285 109.9929 107.4512 110.5064 110.4109 109.9556 109.2154 109.2226 107.4675 112.9707 108.7166 108.6506 109.4445 109.8169 107.0624 111.0417 108.6699 108.0686 108.3381 108.32 112.4276 110.9975 108.5731 104.0644 111.0225 112.3047 109.6073 112.8836 107.7867 107.8823 110.4057 110.3184 107.3622 112.6049 109.2012 108.6134 109.5762 110.0592 106.6001 112.2088 108.9127 109.394 110.0976 109.46 106.6068 111.2091 110.9674 111.3648 107.6374 107.7637 107.7261 110.9454 111.1724 111.3336 107.618 107.7942 107.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 10 5 5 5 10 10 10 6 6 6 11 11 11 6 6 6 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 1 1 1 4 4 4 18 18 18 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 2 2 2 26 26 26 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 12 12 12 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 10 10 10 6 6 6 10 10 10 6 6 6 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 9 18 2 12 26 3 4 19 1 12 26 2 4 19 8 27 28 1 9 18 1 9 18 1 9 18 2 3 19 2 3 19 2 3 19 8 20 21 8 20 21 8 20 21 13 24 25 13 24 25 13 24 25 11 22 23 11 22 23 11 22 23 3 27 28 3 27 28 3 27 28 15 31 32 15 31 32 15 31 32 14 29 30 14 29 30 14 29 30 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 59.4302 -174.9692 -57.5158 -60.8697 -179.9355 57.7998 176.5123 -58.8674 62.7611 60.6426 179.9074 -57.8753 66.6628 -55.1485 -177.4072 57.1075 -65.1909 178.1213 -57.1113 -177.9518 59.7991 66.1416 -54.6989 -176.948 -172.2876 66.8719 -55.3772 56.7015 177.7199 -63.3337 -68.9326 52.0858 171.0322 172.639 -66.3427 52.6037 -173.0412 65.4268 -52.116 -51.0931 -172.6251 69.8321 65.9706 -55.5614 -173.1042 68.4829 -53.2095 -169.3976 -169.3656 68.9419 -47.2462 -47.9349 -169.6273 74.1846 54.6508 175.5882 -65.9975 176.2272 -62.8354 55.5789 -65.65 55.2874 173.7016 -56.6297 64.2343 -172.657 -178.2758 -57.4118 65.697 64.4551 -174.6809 -51.5722 -178.1933 59.847 -56.0344 -56.9119 -178.8716 65.247 60.3438 -61.6159 -177.4973 -65.7825 172.0189 56.3729 173.4695 51.2708 -64.3752 53.7971 -68.4015 175.9525 178.9852 56.8297 -59.3318 -60.2984 177.546 61.3846 58.2084 -63.9471 179.8914 -59.5279 60.258 -179.7405 62.2194 -177.9947 -57.9932 179.1332 -61.0809 58.9206 -60.0869 59.6356 179.8609 61.3922 -178.8853 -58.66 178.2679 -62.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347456 0.000000 4.065232 2.260124 0.000000 2.432396 2.459635 2.479304 0.000000 1.452804 2.823139 3.774836 1.546170 0.000000 2.818141 1.450264 1.407698 1.546695 2.493378 0.000000 2.979860 3.021620 2.880944 1.538256 2.557564 2.527690 0.000000 4.287016 3.520413 2.444072 2.531954 3.906532 2.892538 1.532891 0.000000 2.355328 4.214428 5.036412 2.587787 1.530266 3.897130 3.020394 4.510561 0.000000 1.436038 1.435435 3.597860 2.898197 2.427210 2.446023 3.586189 4.524259 3.694555 0.000000 4.405861 2.828400 1.452877 2.931253 4.286449 2.418972 2.505520 1.527488 5.287732 4.139656 0.000000 2.361849 2.361751 4.585098 4.171772 3.706458 3.709083 4.439773 5.281525 4.691664 1.524798 4.803273 0.000000 3.078954 5.204898 6.293014 3.909923 2.537030 5.019616 4.533945 6.024843 1.534684 4.345176 6.700850 5.247059 0.000000 3.453838 3.531363 5.757207 5.422713 4.749413 4.834888 5.895096 6.749508 5.716177 2.536744 6.162221 1.531332 5.931138 0.000000 4.383777 6.570619 7.555631 5.098144 3.893809 6.366989 5.430415 6.909184 2.531831 5.737095 7.798158 6.480045 1.526260 7.173087 0.000000 4.666564 4.725036 6.893495 6.685742 6.060247 6.121789 6.915863 7.692789 6.879392 3.889201 7.081327 2.525970 7.082438 1.526680 8.174800 0.000000 3.397767 3.404638 2.824948 1.114736 2.189461 2.174441 2.175021 2.841468 2.924795 3.883249 3.401488 5.239052 4.159526 6.417368 5.246356 7.735413 0.000000 2.084390 3.168142 4.094090 2.192404 1.113879 2.734880 3.518557 4.714804 2.197898 2.658531 4.911265 4.074842 2.635756 4.831599 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5.251039 6.373378 3.969843 2.566825 5.072482 4.618844 6.114953 1.545042 4.321633 6.797613 5.209311 0.000000 3.008953 3.818350 6.156892 5.285310 4.364183 4.986750 5.842084 6.933753 5.182855 2.556778 6.604574 1.544961 5.074915 0.000000 4.401324 6.655292 7.656640 5.171134 3.941221 6.438870 5.547025 7.028491 2.569232 5.775508 7.927023 6.552545 1.543059 6.322687 0.000000 4.397961 4.984552 7.342614 6.666083 5.823638 6.303140 7.032827 8.043413 6.552260 3.927072 7.641146 2.563435 6.389915 1.543309 7.492994 0.000000 3.426138 3.419875 2.786485 1.110586 2.171090 2.155679 2.179603 2.823593 2.896491 3.840756 3.362992 5.295672 4.234408 6.234907 5.318964 7.667558 0.000000 2.113871 3.214946 4.068443 2.173711 1.118414 2.715155 3.540804 4.714647 2.176056 2.632249 4.915450 4.037077 2.721158 4.465734 4.191912 5.999102 2.445412 0.000000 3.294949 2.125083 2.030097 2.213317 2.795606 1.110613 3.516919 3.893029 4.249443 2.695653 3.357099 4.083855 5.183354 5.117331 6.619967 6.502023 2.460490 2.527021 0.000000 3.581546 4.069452 3.931030 2.188271 2.906203 3.505364 1.105667 2.187227 2.847365 4.450490 3.493290 5.495567 4.360996 6.458100 5.015633 7.652029 2.486866 3.877388 4.359493 0.000000 2.709042 2.780413 3.368274 2.174844 2.787049 2.855875 1.105935 2.188253 3.326911 3.255778 2.826600 4.017879 4.669103 5.159354 5.612614 6.211067 3.086407 3.816777 3.889929 1.782977 0.000000 5.092640 4.331530 3.442972 3.507911 4.780931 3.916555 2.194714 1.107417 5.245103 5.352735 2.169787 6.152053 6.754993 7.480506 7.529448 8.457056 3.842795 5.649685 4.944720 2.551810 2.504750 0.000000 5.084945 4.314283 2.774636 2.836034 4.313515 3.318843 2.189223 1.107875 4.847411 5.327649 2.170220 6.474591 6.378279 7.744663 7.221324 8.944698 2.665602 4.935685 4.099136 2.498578 3.102185 1.786139 0.000000 2.597124 4.455370 5.322115 2.918763 2.160264 4.276237 2.861523 4.377246 1.106924 4.001904 5.310667 4.892762 2.179700 5.292364 2.789000 6.513502 3.389037 3.080532 4.832365 2.417340 2.849761 4.812252 4.765971 0.000000 3.386256 4.895907 5.203134 2.752443 2.161413 4.202151 3.263640 4.562171 1.109634 4.569632 5.506568 5.804904 2.186523 6.222084 2.822998 7.624541 2.610308 2.590742 4.461758 2.779641 3.782481 5.237998 4.557316 1.782513 0.000000 2.101462 2.105655 3.935568 3.234455 2.634835 2.647140 4.347379 5.269928 4.004681 1.119618 4.845866 2.207904 4.367882 2.804460 5.897705 4.258209 3.960706 2.342687 2.422305 5.101267 4.161816 6.127102 5.816113 4.523012 4.730029 0.000000 4.371810 2.584920 2.118420 3.352767 4.514261 2.725861 2.827686 2.192219 5.591498 3.932854 1.106530 4.516620 6.916279 6.028744 8.071874 6.906632 4.043168 5.157947 3.711354 3.845630 2.671156 2.505642 3.097665 5.400015 5.911504 4.678195 0.000000 5.660368 3.855751 2.055442 3.918475 5.380444 3.323702 3.507897 2.204582 6.402169 5.267752 1.101679 6.101229 7.835197 7.592077 8.942256 8.578071 4.146636 5.876367 4.082310 4.355435 3.861831 2.575691 2.487615 6.338024 6.425153 5.779323 1.804510 0.000000 3.370416 2.569972 4.782179 4.829881 4.553227 3.980792 5.301970 5.958610 5.788445 2.138619 5.209716 1.106378 6.206666 2.191560 7.597376 2.822953 5.807697 4.712679 4.203371 6.201690 4.654013 6.503938 6.816211 5.876068 6.672567 2.571874 4.517129 6.041224 0.000000 2.617819 2.679284 4.931757 4.379473 4.007904 4.055100 4.443251 5.315595 4.922505 2.139832 4.961967 1.106325 5.414545 2.190404 6.618660 2.805073 5.472915 4.547267 4.624751 5.178106 3.555784 5.670537 6.281781 4.713194 5.889379 3.098026 4.199889 5.925303 1.782848 0.000000 3.467651 5.468739 6.473867 4.200330 2.810339 5.149879 5.146835 6.554926 2.178589 4.520453 7.117563 5.525061 1.109666 5.330236 2.181702 6.723128 4.289701 2.505020 5.022676 4.984786 5.328119 7.319569 6.709524 3.092955 2.524769 4.287147 7.322782 8.114301 6.427562 5.925824 0.000000 2.653986 5.028169 6.527345 4.277111 2.769835 5.164607 4.879784 6.403677 2.168406 3.890325 6.932114 4.505760 1.106236 4.158453 2.185350 5.389570 4.774566 2.961647 5.304239 4.783089 4.688937 7.002865 6.831531 2.531753 3.090002 3.997175 6.879865 8.010729 5.542702 4.716108 1.776659 0.000000 2.644388 4.144488 6.407056 5.103974 3.966027 5.136919 5.610341 6.873459 4.491302 2.772398 6.790456 2.172106 4.206932 1.106066 5.342084 2.185933 6.020856 4.151617 5.321562 6.054964 4.944569 7.396215 7.647167 4.556383 5.572439 3.077255 6.294352 7.840201 3.094948 2.539859 4.569647 3.210314 0.000000 3.419114 4.097981 6.319153 5.526661 4.550908 5.109166 6.335278 7.403431 5.457314 2.800862 6.993554 2.180913 5.217864 1.109528 6.541635 2.180318 6.361268 4.373543 4.996035 6.973844 5.802108 8.069877 8.117103 5.775046 6.427457 2.588949 6.524677 7.947457 2.533211 3.101938 5.240478 4.361558 1.776489 0.000000 5.033964 7.109128 7.788885 5.301336 4.274700 6.668784 5.675351 7.055664 2.836289 6.386137 8.064835 7.325144 2.200392 7.228791 1.106792 8.470440 5.226882 4.474153 6.819318 5.017687 5.935509 7.569422 7.082377 3.143957 2.638578 6.461845 8.349276 9.015993 8.334031 7.401220 2.551987 3.111986 6.300773 7.403028 0.000000 4.514374 6.782146 7.845293 5.374413 4.255667 6.689829 5.448504 6.930981 2.838111 5.958567 7.914924 6.588577 2.196988 6.406708 1.106334 7.447084 5.645822 4.750369 7.037700 4.833925 5.380354 7.279583 7.215484 2.604995 3.198148 6.274096 7.974856 8.937135 7.671161 6.472401 3.107865 2.546305 5.387812 6.801741 1.786331 0.000000 5.080378 7.404011 8.551003 6.103441 4.761124 7.270479 6.573476 8.072105 3.532750 6.378918 8.899501 7.036792 2.201269 6.572282 1.105358 7.657747 6.262450 4.852687 7.356380 6.095900 6.582381 8.591966 8.281301 3.808901 3.833585 6.399007 9.003679 9.930139 8.079177 7.176000 2.526448 2.538011 5.552094 6.703448 1.786982 1.786183 0.000000 4.534394 5.160600 7.488966 6.773835 6.015081 6.525000 6.895236 7.885094 6.625892 4.242159 7.571169 2.829093 6.567511 2.196914 7.553750 1.106312 7.830228 6.381526 6.897515 7.463834 5.963187 8.160218 8.852949 6.400834 7.713034 4.813171 6.756116 8.507336 3.191530 2.618535 7.065853 5.570226 2.548690 3.106698 8.543427 7.346017 7.781145 0.000000 5.023295 5.113411 7.402704 7.091521 6.412534 6.493797 7.491214 8.343069 7.314967 4.254079 7.743287 2.829102 7.259358 2.199945 8.449317 1.106524 8.088546 6.524401 6.639920 8.222834 6.686374 8.767880 9.253753 7.318961 8.350609 4.509653 6.960466 8.594681 2.638007 3.161691 7.518991 6.308356 3.111784 2.548329 9.389362 8.443191 8.646577 1.785876 0.000000 5.070616 5.932988 8.290540 7.444107 6.440083 7.172842 7.878440 8.979921 7.025124 4.749953 8.647240 3.528363 6.624246 2.201105 7.619247 1.105367 8.400420 6.529565 7.289432 8.418010 7.085128 9.412663 9.848375 7.029374 8.107994 4.936484 7.953570 9.607380 3.835721 3.823429 6.906392 5.564536 2.536636 2.525753 8.645178 7.604013 7.624778 1.786949 1.787298 0.000000 0.4942459 0.3937933 0.2425615 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= 201 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9583 LenP2D= 30797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.093325060430 -734.197022572257 -0.103697511828 -734.458603287222 -0.261580714965 -734.463677888780 -0.005074601558 -734.468417131353 -0.004739242573 -734.468499579010 -0.000082447657 -734.468508688930 -0.000009109920 -734.468347269961 0.000161418970 -734.468347946925 -0.000000676965 -734.468347950681 -0.000000003756 -734.468348179038 -0.000000228357 -734.468348187204 -0.000000008166 -734.468348187639 -0.000000000435 -734.468348187673 -0.000000000034 -734.468348187667 0.000000000006 -734.468348188 15 7.314188274370e+02 -4.187173208948e+03 1.484358844256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28697051e-01 7.46970241e-01 1.13505444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017909975 0.005271183 0.010693681 -0.003608619 -0.016645549 0.004877731 -0.016686708 -0.002527049 -0.020083673 -0.000040583 0.003540460 -0.007695418 -0.005945592 0.006908471 0.001561063 -0.002918712 0.001968076 -0.007567206 0.005587631 -0.000135125 0.006853843 -0.005744109 0.001992689 0.006987903 -0.000804911 0.002603614 -0.002928079 -0.002211935 -0.001582047 0.014759212 -0.007637890 -0.003959572 0.002374277 0.003619526 -0.005649041 0.000699428 0.002934975 -0.003001812 0.000242978 0.002200180 -0.000950663 -0.001756834 0.005218337 0.003062699 -0.000390129 0.004647466 -0.003423307 -0.000866995 0.002564783 -0.003041464 0.000351864 -0.002145477 0.003117386 -0.002307267 0.003666169 0.007068980 -0.001316000 -0.000350551 0.001041690 -0.000616591 -0.003257509 0.001508689 -0.001564680 0.000221210 -0.001296972 0.001492733 -0.000156211 -0.000784307 -0.002000143 -0.000799271 -0.001225504 -0.003566898 -0.000849633 0.001959409 -0.002192153 0.005221438 -0.001823336 -0.004951301 -0.001459768 0.000196184 0.004968746 -0.000225585 0.000016601 0.007210517 0.002245414 0.001692759 -0.004913513 0.000201198 0.000473676 -0.005515824 -0.001498853 0.000357352 -0.001261355 -0.001796791 0.000395673 0.000289985 -0.000111419 0.000572839 0.000240211 -0.000682882 0.000012133 0.000162264 -0.005529822 0.004490899 -0.001096186 0.000367170 -0.001840323 0.006217035 0.005566635 0.003022031 -0.001908264 0.001749802 0.004159992 0.004890548 -0.004797316 -0.004114937 0.001736293 0.005338236 -0.003432479 -0.002111805 0.020083673 0.004954023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.483834914531 -734.483843715816 -0.000008801286 -734.483843605542 0.000000110275 -734.483843766082 -0.000000160540 -734.483843767973 -0.000000001891 -734.483843768471 -0.000000000497 -734.483843768518 -0.000000000047 -734.483843768498 0.000000000020 -734.483843768 8 7.307576354206e+02 -4.162655326131e+03 1.472507287199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 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 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 -18.763962 -18.763342 -18.760896 -9.992073 -9.989170 -9.952878 -9.934978 -9.908609 -9.896202 -9.894318 -9.893640 -9.889379 -9.888700 -9.887920 -9.881145 -9.878344 -0.975417 -0.940075 -0.892504 -0.747846 -0.716536 -0.708810 -0.692964 -0.645672 -0.637511 -0.593434 -0.577026 -0.556494 -0.539524 -0.517582 -0.516187 -0.488830 -0.455031 -0.445254 -0.437199 -0.429613 -0.413662 -0.404802 -0.393435 -0.388089 -0.377581 -0.373476 -0.360430 -0.356736 -0.346800 -0.342363 -0.332456 -0.325587 -0.320319 -0.311196 -0.302850 -0.294342 -0.291834 -0.290561 -0.286095 -0.282758 -0.278493 -0.273781 -0.268220 -0.260817 -0.218992 -0.214011 -0.204712 0.057733 0.063683 0.069720 0.086386 0.087639 0.097036 0.101294 0.106357 0.106781 0.114600 0.119141 0.125848 0.130465 0.136712 0.137507 0.147003 0.149383 0.151408 0.156232 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57.377564 57.372383 57.389019 105.843364 105.843263 105.845759 7.307576354206D+02 PT7339.200S 2017-12-10T02:52:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.259286 -0.249930 -0.212951 -0.152589 -0.028485 -0.108871 -0.439678 -0.409079 -0.418846 0.041599 -0.324704 -0.417331 -0.380628 -0.385789 -0.709353 -0.698949 0.224889 0.198120 0.235193 0.231633 0.235944 0.202381 0.205900 0.223612 0.193698 0.209694 0.215805 0.212631 0.222744 0.222628 0.192680 0.224966 0.203571 0.204690 0.209821 0.216577 0.220755 0.213443 0.214529 0.218965 0.00000 -9.95288 -9.93498 -9.90861 -9.89620 -9.89432 -9.89364 -9.88938 -9.88870 -9.88792 -9.88115 -9.87834 -0.97542 -0.94007 -0.89250 -0.74785 -0.71654 -0.70881 -0.69296 -0.64567 -0.63751 -0.59343 -0.57703 -0.55649 -0.53952 -0.51758 -0.51619 -0.48883 -0.45503 -0.44525 -0.43720 -0.42961 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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 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 -18.76396 -18.76334 -18.76090 -9.99207 -9.98917 -9.95288 -9.93498 -9.90861 -9.89620 -9.89432 -9.89364 -9.88938 -9.88870 -9.88792 -9.88115 -9.87834 -0.97542 -0.94007 -0.89250 -0.74785 -0.71654 -0.70881 -0.69296 -0.64567 -0.63751 -0.59343 -0.57703 -0.55649 -0.53952 -0.51758 -0.51619 -0.48883 -0.45503 -0.44525 -0.43720 -0.42961 -0.41366 -0.40480 -0.39344 -0.38809 -0.37758 -0.37348 -0.36043 -0.35674 -0.34680 -0.34236 -0.33246 -0.32559 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85928 0.94422 0.93483 1.22805 0.95979 1.21745 0.42789 0.16447 0.39760 1.13243 0.85926 0.94671 0.92184 0.96682 1.16770 1.26940 0.17517 0.38955 0.41328 1.13239 0.85933 0.94891 0.89695 1.03542 1.31678 1.06378 0.23275 0.46484 0.27553 1.17430 0.81406 0.72255 0.56622 0.87398 0.87134 0.88537 0.04100 0.11200 0.05808 1.17447 0.81390 0.73701 0.60575 0.84097 0.80707 0.88531 0.03066 -0.00764 0.12204 1.17456 0.81388 0.75231 0.57057 0.72159 0.82592 0.92657 0.06088 0.08847 0.17657 1.17426 0.81423 0.72051 0.63650 0.87318 0.92520 0.86993 0.08126 0.23121 0.11955 1.17427 0.81423 0.72320 0.62467 0.87751 0.87249 0.91651 0.12597 0.08593 0.19112 1.17428 0.81415 0.72465 0.63935 0.88169 0.87073 0.91634 0.09593 0.11899 0.19938 1.17459 0.81396 0.76278 0.51833 0.75555 0.78390 0.93282 0.00215 0.03487 0.18507 1.17442 0.81415 0.74560 0.61587 0.93745 0.92098 0.72169 0.19088 0.11324 0.08728 1.17426 0.81415 0.72652 0.62890 0.86953 0.89336 0.91392 0.06236 0.15014 0.18276 1.17429 0.81426 0.72266 0.61666 0.86760 0.88642 0.90151 0.11579 0.09807 0.16423 1.17429 0.81432 0.72429 0.60565 0.84813 0.90575 0.90140 0.07674 0.14652 0.15377 1.17426 0.81436 0.72467 0.68683 0.91329 0.87807 0.90900 0.21900 0.16100 0.21954 1.17426 0.81437 0.72517 0.68497 0.90454 0.89175 0.90385 0.20180 0.18318 0.20765 0.51233 0.26745 0.51515 0.30057 0.51809 0.25183 0.51661 0.25720 0.50996 0.25037 0.51141 0.28580 0.51256 0.28047 0.51201 0.26655 0.51204 0.29597 0.51553 0.30530 0.51232 0.26823 0.51727 0.26885 0.50997 0.28083 0.50973 0.27361 0.51436 0.29855 0.51223 0.25819 0.51239 0.26290 0.51415 0.29921 0.51112 0.28283 0.51080 0.27565 0.51125 0.27021 0.51077 0.27605 0.51095 0.27996 0.51128 0.27189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266004 -0.242147 -0.226669 -0.118892 -0.009563 -0.111322 -0.445840 -0.405918 -0.435483 0.035984 -0.321559 -0.415900 -0.361489 -0.350862 -0.700006 -0.691542 0.220211 0.184280 0.230083 0.226189 0.239670 0.202784 0.206969 0.221444 0.191990 0.179163 0.219450 0.213874 0.209205 0.216655 0.187099 0.229574 0.224713 0.186633 0.206050 0.213544 0.218532 0.213175 0.209091 0.216833 0.00000 1.98190028e-01 7.97904635e-01 4.70581598e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5037 2.0281 0.1196 2.0931 -100.0305 -99.6042 -96.9270 -5.8568 -6.6762 -2.3079 -1.1766 -0.7503 1.9269 -5.8568 -6.6762 -2.3079 -35.2930 -6.7125 -12.7126 -3.4579 1.5829 17.4005 -8.9498 -3.5562 -3.3951 8.5020 -3249.5459 -2715.0277 -417.3499 32.6238 -73.6981 -3.4610 30.1759 4.6262 39.8291 -1015.5363 -638.7587 -523.5906 -11.0153 -12.7654 4.6587 0 -734.4838438 2.647E-9 1.891E-5 -0.8747705,-0.5578406,1.4326111,-4.3544121,-4.9635552,-1.7158787 C01 [X(C13H24O3)] 0.19819 0.7979046 0.0470582 @ -0.000002647 -0.000072753 -0.000008013 -0.000076268 -0.000008103 -0.000015620 -0.000000858 0.000012989 -0.000006330 0.000016234 0.000010929 -0.000009278 -0.000021891 0.000034520 -0.000015852 0.000007988 -0.000040868 0.000024801 -0.000011529 -0.000003676 0.000004381 0.000000671 -0.000011453 -0.000020748 0.000002674 -0.000008585 0.000014430 0.000101339 0.000091860 -0.000006594 0.000007248 -0.000012005 -0.000031246 -0.000018756 -0.000015418 0.000014136 -0.000001358 0.000006007 0.000008691 0.000006365 0.000003443 -0.000004048 -0.000008739 -0.000002396 0.000015239 0.000008642 0.000002444 0.000001397 -0.000000343 0.000000971 -0.000002194 0.000004981 0.000001427 0.000006876 0.000004651 0.000001263 -0.000003966 -0.000004205 -0.000004880 -0.000005681 -0.000007378 -0.000005492 -0.000006457 -0.000010548 -0.000006664 -0.000010331 -0.000003040 -0.000002353 -0.000008747 -0.000008953 -0.000002748 0.000005080 0.000000211 -0.000005501 0.000001397 0.000005333 -0.000005249 0.000002285 0.000000230 -0.000006607 -0.000016288 0.000000914 -0.000006569 -0.000023667 0.000002954 0.000013582 -0.000008793 0.000009552 0.000007895 0.000000340 0.000004270 0.000007721 0.000012279 0.000001478 0.000001158 0.000010745 -0.000002345 0.000003055 0.000006381 0.000011829 0.000011646 0.000006143 -0.000004681 0.000003758 0.000012719 -0.000008615 -0.000001429 0.000016301 -0.000002803 0.000005486 0.000019992 -0.000004647 -0.000001841 0.000008725 0.000002027 0.000001530 0.000000486 0.000000015 0.000002905 0.000011026 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225392 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25340.inp" -scrdir="/scratch/" chk=000225392-Freq.chk nprocshared=4 mem=3GB #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 000225392 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000130 0.082325 0.027254 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.710321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.9065125886 208 480 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415700 0.000000 4.199934 2.364056 0.000000 2.483353 2.485613 2.504395 0.000000 1.485662 2.876549 3.820269 1.553763 0.000000 2.881090 1.491336 1.430894 1.553769 2.513561 0.000000 3.095504 3.051940 2.939152 1.547672 2.606081 2.546280 0.000000 4.428271 3.575624 2.492907 2.542588 3.953354 2.912939 1.547580 0.000000 2.429412 4.297970 5.096084 2.606546 1.533620 3.927255 3.121259 4.597931 0.000000 1.464701 1.465793 3.670520 2.888001 2.425997 2.434185 3.655322 4.620151 3.748215 0.000000 4.572271 2.908441 1.488075 2.942764 4.347268 2.433763 2.534291 1.536696 5.386404 4.262686 0.000000 2.427704 2.423529 4.785727 4.274244 3.762587 3.766844 4.714452 5.614184 4.852369 1.523170 5.144437 0.000000 3.030702 5.251040 6.373377 3.969843 2.566824 5.072482 4.618843 6.114952 1.545042 4.321634 6.797613 5.209311 0.000000 3.008954 3.818351 6.156892 5.285310 4.364183 4.986751 5.842084 6.933753 5.182856 2.556778 6.604574 1.544961 5.074915 0.000000 4.401324 6.655293 7.656641 5.171134 3.941221 6.438870 5.547026 7.028491 2.569232 5.775509 7.927024 6.552545 1.543060 6.322688 0.000000 4.397962 4.984552 7.342613 6.666084 5.823638 6.303141 7.032827 8.043413 6.552261 3.927072 7.641147 2.563435 6.389915 1.543309 7.492995 0.000000 3.426138 3.419875 2.786485 1.110587 2.171090 2.155679 2.179603 2.823592 2.896491 3.840756 3.362992 5.295672 4.234407 6.234908 5.318965 7.667558 0.000000 2.113871 3.214946 4.068443 2.173711 1.118415 2.715155 3.540805 4.714647 2.176057 2.632249 4.915450 4.037077 2.721158 4.465734 4.191913 5.999103 2.445413 0.000000 3.294949 2.125084 2.030097 2.213317 2.795606 1.110614 3.516919 3.893029 4.249443 2.695654 3.357099 4.083855 5.183353 5.117331 6.619967 6.502024 2.460490 2.527020 0.000000 3.581546 4.069453 3.931031 2.188271 2.906204 3.505364 1.105667 2.187226 2.847365 4.450490 3.493290 5.495567 4.360996 6.458100 5.015633 7.652029 2.486867 3.877389 4.359493 0.000000 2.709041 2.780412 3.368274 2.174843 2.787048 2.855876 1.105934 2.188253 3.326911 3.255778 2.826600 4.017879 4.669102 5.159354 5.612614 6.211068 3.086407 3.816777 3.889930 1.782977 0.000000 5.092640 4.331530 3.442972 3.507911 4.780931 3.916555 2.194714 1.107417 5.245103 5.352735 2.169787 6.152053 6.754992 7.480507 7.529449 8.457057 3.842795 5.649685 4.944720 2.551810 2.504751 0.000000 5.084944 4.314284 2.774637 2.836034 4.313515 3.318844 2.189223 1.107875 4.847410 5.327649 2.170220 6.474592 6.378279 7.744663 7.221325 8.944698 2.665602 4.935685 4.099137 2.498578 3.102186 1.786139 0.000000 2.597124 4.455370 5.322115 2.918763 2.160265 4.276237 2.861523 4.377246 1.106924 4.001904 5.310667 4.892762 2.179699 5.292364 2.789000 6.513503 3.389038 3.080533 4.832365 2.417340 2.849760 4.812252 4.765971 0.000000 3.386256 4.895908 5.203134 2.752443 2.161413 4.202151 3.263640 4.562170 1.109634 4.569632 5.506568 5.804905 2.186522 6.222084 2.822998 7.624541 2.610308 2.590742 4.461758 2.779641 3.782480 5.237998 4.557316 1.782514 0.000000 2.101462 2.105656 3.935568 3.234455 2.634835 2.647140 4.347379 5.269928 4.004682 1.119619 4.845867 2.207904 4.367882 2.804461 5.897706 4.258209 3.960706 2.342686 2.422305 5.101268 4.161816 6.127103 5.816114 4.523012 4.730029 0.000000 4.371809 2.584919 2.118420 3.352766 4.514261 2.725861 2.827686 2.192220 5.591498 3.932853 1.106531 4.516620 6.916279 6.028743 8.071874 6.906633 4.043168 5.157947 3.711354 3.845630 2.671156 2.505642 3.097665 5.400015 5.911504 4.678195 0.000000 5.660367 3.855751 2.055443 3.918475 5.380444 3.323702 3.507897 2.204583 6.402169 5.267751 1.101679 6.101229 7.835197 7.592077 8.942256 8.578072 4.146636 5.876367 4.082311 4.355435 3.861831 2.575691 2.487615 6.338024 6.425153 5.779324 1.804511 0.000000 3.370416 2.569972 4.782177 4.829881 4.553227 3.980791 5.301970 5.958610 5.788446 2.138618 5.209716 1.106378 6.206666 2.191560 7.597376 2.822953 5.807696 4.712678 4.203370 6.201690 4.654013 6.503938 6.816211 5.876068 6.672567 2.571874 4.517129 6.041224 0.000000 2.617819 2.679284 4.931756 4.379473 4.007903 4.055100 4.443251 5.315594 4.922505 2.139831 4.961967 1.106324 5.414545 2.190404 6.618660 2.805073 5.472915 4.547267 4.624750 5.178106 3.555784 5.670537 6.281781 4.713194 5.889379 3.098026 4.199889 5.925303 1.782848 0.000000 3.467651 5.468741 6.473867 4.200330 2.810340 5.149879 5.146836 6.554926 2.178590 4.520454 7.117564 5.525062 1.109667 5.330237 2.181703 6.723129 4.289701 2.505021 5.022676 4.984786 5.328119 7.319570 6.709524 3.092956 2.524770 4.287148 7.322783 8.114301 6.427562 5.925825 0.000000 2.653986 5.028169 6.527344 4.277111 2.769835 5.164607 4.879784 6.403677 2.168407 3.890325 6.932114 4.505759 1.106236 4.158453 2.185350 5.389570 4.774566 2.961647 5.304238 4.783089 4.688937 7.002865 6.831531 2.531753 3.090003 3.997175 6.879864 8.010729 5.542702 4.716107 1.776659 0.000000 2.644388 4.144488 6.407056 5.103974 3.966027 5.136919 5.610342 6.873459 4.491302 2.772399 6.790457 2.172106 4.206932 1.106066 5.342084 2.185933 6.020856 4.151617 5.321562 6.054964 4.944569 7.396216 7.647167 4.556383 5.572440 3.077255 6.294352 7.840201 3.094948 2.539858 4.569647 3.210314 0.000000 3.419115 4.097982 6.319153 5.526661 4.550908 5.109167 6.335279 7.403432 5.457315 2.800862 6.993555 2.180914 5.217864 1.109528 6.541636 2.180318 6.361268 4.373544 4.996035 6.973845 5.802109 8.069878 8.117104 5.775047 6.427458 2.588950 6.524677 7.947458 2.533211 3.101938 5.240479 4.361558 1.776489 0.000000 5.033963 7.109128 7.788885 5.301335 4.274700 6.668784 5.675351 7.055663 2.836289 6.386137 8.064835 7.325144 2.200391 7.228791 1.106792 8.470440 5.226881 4.474154 6.819317 5.017687 5.935508 7.569422 7.082377 3.143956 2.638579 6.461845 8.349276 9.015993 8.334031 7.401220 2.551986 3.111985 6.300773 7.403028 0.000000 4.514374 6.782146 7.845293 5.374413 4.255668 6.689830 5.448505 6.930981 2.838111 5.958567 7.914925 6.588577 2.196989 6.406708 1.106333 7.447084 5.645822 4.750369 7.037700 4.833925 5.380353 7.279584 7.215485 2.604995 3.198149 6.274096 7.974856 8.937135 7.671161 6.472401 3.107866 2.546305 5.387811 6.801741 1.786332 0.000000 5.080379 7.404012 8.551003 6.103441 4.761125 7.270479 6.573477 8.072105 3.532751 6.378918 8.899502 7.036792 2.201270 6.572283 1.105358 7.657747 6.262450 4.852688 7.356379 6.095900 6.582380 8.591967 8.281301 3.808901 3.833585 6.399007 9.003679 9.930140 8.079177 7.176000 2.526448 2.538012 5.552094 6.703448 1.786982 1.786184 0.000000 4.534395 5.160601 7.488966 6.773835 6.015081 6.525001 6.895236 7.885095 6.625893 4.242159 7.571170 2.829093 6.567512 2.196914 7.553751 1.106312 7.830228 6.381526 6.897516 7.463834 5.963187 8.160219 8.852950 6.400834 7.713034 4.813171 6.756116 8.507336 3.191531 2.618535 7.065854 5.570226 2.548690 3.106698 8.543427 7.346017 7.781146 0.000000 5.023296 5.113412 7.402703 7.091521 6.412534 6.493797 7.491215 8.343069 7.314968 4.254079 7.743288 2.829102 7.259358 2.199945 8.449318 1.106524 8.088547 6.524401 6.639920 8.222834 6.686374 8.767881 9.253753 7.318961 8.350609 4.509653 6.960466 8.594681 2.638007 3.161692 7.518992 6.308355 3.111784 2.548328 9.389362 8.443192 8.646578 1.785876 0.000000 5.070617 5.932988 8.290540 7.444108 6.440083 7.172843 7.878441 8.979921 7.025125 4.749954 8.647241 3.528363 6.624247 2.201105 7.619247 1.105367 8.400420 6.529565 7.289432 8.418010 7.085128 9.412664 9.848376 7.029375 8.107995 4.936484 7.953570 9.607381 3.835722 3.823430 6.906392 5.564536 2.536636 2.525752 8.645178 7.604013 7.624779 1.786949 1.787298 0.000000 C13H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,8,9,12,7,11,4,5,10,6,3,1,2/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s4;s7;s5;s1s2;s3s8;s10;s9;s12;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4942458 0.3937933 0.2425615 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= 10440 NPrTT= 51768 LenC2= 9583 LenP2D= 30797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.126208714934 -734.223172477877 -0.096963762943 -734.471208282493 -0.248035804615 -734.478290283279 -0.007082000786 -734.483778001983 -0.005487718704 -734.483889534059 -0.000111532076 -734.483901814082 -0.000012280024 -734.483904231686 -0.000002417604 -734.483779620191 0.000124611495 -734.483780018352 -0.000000398161 -734.483779968229 0.000000050123 -734.483780052283 -0.000000084053 -734.483780053680 -0.000000001397 -734.483780053828 -0.000000000147 -734.483780053856 -0.000000000029 -734.483780053832 0.000000000025 -734.483780054 16 7.307578961932e+02 -4.162655768375e+03 1.472507579539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813865. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 1.28D+02 1.45D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.76D+01 5.06D-01. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.81D-02 1.62D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 7.49D-06 1.82D-04. 53 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 4.27D-10 2.08D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 2.41D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.185 0.679 151.521 -3.427 -0.508 122.896 234.059 -0.469 222.818 0.745 -2.877 216.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.200S 2017-12-10T03:03:42.000+01:00 -18.76397 -18.76333 -18.76088 -9.99206 -9.98916 -9.95286 -9.93499 -9.90860 -9.89621 -9.89431 -9.89364 -9.88937 -9.88870 -9.88792 -9.88114 -9.87834 -0.97541 -0.94007 -0.89250 -0.74784 -0.71654 -0.70880 -0.69296 -0.64567 -0.63751 -0.59343 -0.57702 -0.55649 -0.53952 -0.51758 -0.51619 -0.48883 -0.45502 -0.44526 -0.43720 -0.42960 -0.41366 -0.40480 -0.39343 -0.38809 -0.37758 -0.37348 -0.36043 -0.35674 -0.34680 -0.34236 -0.33246 -0.32559 -0.32032 -0.31119 -0.30285 -0.29434 -0.29183 -0.29056 -0.28609 -0.28276 -0.27849 -0.27378 -0.26822 -0.26082 -0.21898 -0.21401 -0.20471 0.05775 0.06369 0.06972 0.08639 0.08764 0.09704 0.10130 0.10636 0.10678 0.11461 0.11914 0.12585 0.13047 0.13672 0.13751 0.14701 0.14938 0.15142 0.15624 0.16550 0.16899 0.17004 0.17458 0.17978 0.18304 0.18454 0.19230 0.19543 0.19821 0.19990 0.21182 0.21725 0.21968 0.22914 0.23073 0.23365 0.24394 0.24557 0.24969 0.25364 0.25485 0.26843 0.27807 0.28075 0.28732 0.29820 0.30196 0.31333 0.32278 0.32381 0.33034 0.33556 0.34196 0.34703 0.35927 0.36180 0.36406 0.37506 0.38352 0.40249 0.40860 0.41628 0.43037 0.43136 0.43871 0.45438 0.47801 0.48044 0.48938 0.49526 0.49993 0.50644 0.53165 0.54619 0.56898 0.58678 0.61214 0.62111 0.67834 0.69489 0.75791 0.80610 0.83099 0.84871 0.85354 0.86430 0.88829 0.90249 0.91836 0.92607 0.94160 0.94810 0.96297 0.96752 0.99576 1.00138 1.01840 1.03048 1.03498 1.05540 1.06027 1.06936 1.07964 1.08288 1.08738 1.10467 1.11170 1.11269 1.11842 1.13295 1.15284 1.16811 1.17145 1.18636 1.20535 1.21704 1.23277 1.23944 1.25578 1.26267 1.30629 1.36525 1.40477 1.44430 1.47560 1.55189 1.73408 1.80236 1.89604 22.42894 22.49271 22.53821 22.55848 22.57325 22.58931 22.62013 22.63888 22.65534 22.66918 22.68363 22.68866 22.69700 41.54223 41.56783 41.60722 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266030 -0.242214 -0.226665 -0.118734 -0.009624 -0.110950 -0.445977 -0.405846 -0.435336 0.036030 -0.321742 -0.415906 -0.361419 -0.350831 -0.700113 -0.691522 0.220132 0.184260 0.229943 0.226197 0.239671 0.202793 0.206968 0.221406 0.191930 0.179154 0.219494 0.213906 0.209186 0.216646 0.187069 0.229556 0.224689 0.186628 0.206063 0.213558 0.218550 0.213167 0.209086 0.216826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.266030 -0.242214 -0.226665 0.101397 0.174637 0.118993 0.019892 0.003916 -0.022000 0.215184 0.111658 0.009925 0.055206 0.060485 -0.061942 -0.052442 0.00000 1.61950572e-01 8.04111979e-01 7.33559923e-02 1.66184800e+02 6.79304431e-01 1.51520554e+02 -3.42681070e+00 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