Gaussian 09 GINC-KIMIK2063 CBGUSER 000228310 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14168.inp" -scrdir="/scratch/" chk=000228310.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 000228310 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 6 15 15 5 6 9 17 5 7 10 18 19 20 8 21 8 22 23 24 25 11 12 26 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 16 40 41 42 1.4787 1.3686 1.2117 1.5402 1.5416 1.5533 1.1187 1.5432 1.5426 1.554 1.1156 1.1069 1.1079 1.5309 1.1151 1.533 1.1055 1.1085 1.1078 1.1075 1.5338 1.5352 1.1186 1.5359 1.5355 1.1179 1.094 1.0954 1.1009 1.0952 1.0954 1.0957 1.0952 1.0951 1.0959 1.0952 1.0954 1.0953 1.4906 1.101 1.1013 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 5 5 5 6 6 9 5 5 5 7 7 10 3 3 3 4 4 19 1 1 1 3 3 8 4 4 4 8 8 22 6 6 6 7 7 24 3 3 3 11 11 12 4 4 4 13 13 14 9 9 9 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 10 10 10 37 37 38 1 1 2 15 15 15 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 15 6 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 3 8 21 8 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 12 26 12 26 26 13 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 16 16 40 41 42 41 42 42 118.6327 109.6438 111.5477 108.6686 111.6895 106.925 108.2023 108.7488 110.9217 108.8636 111.2002 108.7651 108.2879 111.3682 109.8717 109.2191 110.0776 109.8092 106.3655 107.2251 105.305 108.0654 112.9907 111.6768 111.174 111.4677 110.5423 109.5947 109.551 109.0839 106.4642 112.3175 109.3718 108.9897 109.5173 110.2547 106.2001 111.4068 111.0108 107.8367 109.4185 108.4827 108.598 111.1195 111.4036 108.2997 109.1877 108.3824 108.3562 112.0856 111.1542 111.8816 107.2345 107.6531 106.5384 111.6501 110.9987 111.7421 107.3005 107.571 107.3478 111.6085 111.1413 111.6444 107.3847 107.4702 107.3627 111.6327 111.1006 111.747 107.3238 107.574 107.226 122.4783 109.2033 128.3183 110.6651 112.3551 110.6311 107.9519 107.1229 107.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 6 6 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 7 7 7 18 18 18 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 12 12 12 26 26 26 3 3 3 11 11 11 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 13 13 13 27 27 27 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 6 6 6 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 8 21 2 16 4 19 20 4 19 20 4 19 20 1 8 21 1 8 21 1 8 21 11 12 26 11 12 26 11 12 26 3 19 20 3 19 20 3 19 20 8 22 23 8 22 23 8 22 23 13 14 27 13 14 27 13 14 27 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 -117.7919 121.624 2.7317 -0.0578 -179.9742 -57.9684 179.797 63.4832 177.7785 55.5439 -60.7699 58.5751 -63.6595 -179.9733 -62.6912 52.8867 179.1055 61.4792 177.0571 -56.7241 179.671 -64.7511 61.4677 178.7679 -59.0165 59.8308 55.6731 177.8887 -63.264 -61.7521 60.4634 179.3108 60.45 -177.4343 -60.6573 -176.9608 -54.8451 61.9319 -57.9073 64.2083 -179.0147 -57.4422 -179.5407 63.416 -179.8631 58.0384 -59.0048 60.9773 -61.1213 -178.1645 59.7018 -178.3042 -59.2329 -179.1421 -57.1482 61.9231 -59.6975 62.2965 -178.6322 65.335 -56.4777 -172.1836 -51.384 -173.1967 71.0974 -177.8709 60.3164 -55.3895 53.5672 175.297 -68.1958 176.236 -62.0342 54.473 -67.5894 54.1405 170.6477 56.9667 176.9575 -64.0736 -66.1631 53.8276 172.7965 175.5175 -64.4917 54.4771 -61.2211 179.1041 59.3079 62.1431 -57.5316 -177.3278 -179.6093 60.716 -59.0802 61.1213 -179.0286 -59.1822 -62.1525 57.6976 177.544 -179.9936 -60.1435 59.7029 -58.074 -177.8355 62.4502 65.0308 -54.7307 -174.445 -177.1116 63.1268 -56.5874 121.3547 0.6044 -120.0751 -58.5554 -179.3057 60.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 54370 LenC2= 10258 LenP2D= 33395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00100 0.00128 0.00201 0.00301 0.00335 0.00352 0.00370 0.00418 0.00484 0.00598 0.01613 0.01821 0.01931 0.03354 0.03404 0.03450 0.03544 0.03721 0.04015 0.04441 0.04595 0.04711 0.04771 0.04803 0.04897 0.04948 0.05079 0.05133 0.05198 0.05318 0.05337 0.05351 0.05372 0.05498 0.05550 0.05554 0.05568 0.05600 0.05772 0.06412 0.06508 0.07163 0.07567 0.08100 0.08225 0.08412 0.08546 0.09558 0.10312 0.12738 0.14309 0.15034 0.15473 0.15611 0.15815 0.15889 0.15990 0.15996 0.16001 0.16006 0.16013 0.16019 0.16038 0.16145 0.16218 0.16272 0.16584 0.16946 0.17401 0.18117 0.18869 0.20010 0.22557 0.23171 0.24693 0.25708 0.26353 0.26707 0.27498 0.28246 0.28479 0.28795 0.28918 0.29021 0.29272 0.29844 0.30147 0.30924 0.31454 0.31692 0.31821 0.31876 0.32102 0.32431 0.32780 0.32840 0.32875 0.32928 0.32934 0.33244 0.33551 0.33586 0.33621 0.33790 0.34070 0.34193 0.34200 0.34212 0.34220 0.34221 0.34261 0.34289 0.34388 0.34492 0.35267 0.36095 0.39796 0.52861 0.88730 RFO step: Lambda=-1.94108496D-08. 1 2 3 0.00150714 0.00000225 0.00000000 0.00000204 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.85573 2.63739 2.36942 2.93590 2.91561 2.95444 2.10674 2.93822 2.93257 2.95331 2.10786 2.08479 2.09740 2.90406 2.08562 2.91517 2.08809 2.09583 2.09018 2.09709 2.92947 2.92816 2.09692 2.92967 2.92994 2.10266 2.09388 2.08986 2.08668 2.09369 2.08973 2.08615 2.09342 2.09005 2.08560 2.09359 2.08995 2.08617 2.86321 2.08930 2.08089 2.07975 2.04312 1.92837 1.96507 1.88572 1.96970 1.83428 1.87312 1.91164 1.95198 1.88463 1.95616 1.88321 1.87320 1.99097 1.89579 1.89533 1.90806 1.90011 1.86983 1.86287 1.89623 1.86636 1.96674 1.95262 1.91476 1.95605 1.92942 1.89994 1.89776 1.90840 1.87023 1.96562 1.90739 1.87425 1.93826 1.91237 1.86199 1.96291 1.94896 1.87051 1.90558 1.88367 1.88941 1.96080 1.95793 1.87159 1.90352 1.88377 1.88297 1.93786 1.92351 1.96646 1.87620 1.88393 1.87237 1.93302 1.92601 1.96515 1.87765 1.88476 1.87403 1.93203 1.92801 1.96358 1.87786 1.88513 1.87408 1.93186 1.92833 1.96331 1.87823 1.88416 1.87483 2.15839 1.93004 2.19465 1.90855 1.93762 1.91403 1.88377 1.88896 1.92993 -2.58812 1.56979 -0.49572 0.03391 -3.09306 -0.93043 -3.06335 1.19194 3.13277 0.99985 -1.02805 1.06735 -1.06557 -3.09346 -1.17954 0.90053 3.06778 1.03788 3.11796 -0.99799 3.07361 -1.12951 1.03774 3.06717 -1.06660 0.99981 0.86933 3.01875 -1.19803 -1.14322 1.00620 3.07261 0.94747 3.07364 -1.17226 3.12700 -1.03001 1.00727 -1.09905 1.02713 3.06441 -0.93827 -3.05840 1.17495 -3.11538 1.04768 -1.00216 1.10914 -1.01100 -3.06083 1.00581 -3.12547 -1.06114 -3.12277 -0.97086 1.09347 -1.05815 1.09375 -3.12511 1.13000 -1.03293 -3.04633 -0.93056 -3.09350 1.17629 -3.11851 1.00173 -1.01166 0.95148 3.09724 -1.13338 3.08970 -1.04772 1.00484 -1.15685 0.98891 3.04147 0.99050 3.06743 -1.12510 -1.18301 0.89391 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-0.00013 0.00012 0.00009 0.00012 0.00010 0.00007 0.00010 0.00016 0.00013 0.00016 -0.00012 -0.00008 -0.00012 -0.00010 -0.00006 -0.00009 -0.00010 -0.00006 -0.00009 0.00012 0.00009 0.00010 0.00019 0.00016 0.00017 0.00016 0.00013 0.00013 -0.00131 -0.00125 -0.00134 -0.00124 -0.00118 -0.00127 -0.00128 -0.00122 -0.00131 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00474 -0.00418 -0.00480 -0.00427 -0.00370 -0.00432 2.85572 2.63745 2.36939 2.93591 2.91553 2.95444 2.10675 2.93821 2.93259 2.95333 2.10786 2.08479 2.09740 2.90406 2.08563 2.91517 2.08809 2.09583 2.09018 2.09709 2.92941 2.92816 2.09693 2.92965 2.92994 2.10266 2.09388 2.08987 2.08668 2.09370 2.08973 2.08614 2.09341 2.09004 2.08559 2.09359 2.08995 2.08616 2.86315 2.08942 2.08088 2.07967 2.04307 1.92833 1.96495 1.88579 1.96977 1.83428 1.87314 1.91155 1.95203 1.88464 1.95616 1.88323 1.87321 1.99093 1.89584 1.89529 1.90813 1.90009 1.86981 1.86285 1.89630 1.86635 1.96672 1.95256 1.91479 1.95608 1.92944 1.89990 1.89774 1.90841 1.87024 1.96566 1.90740 1.87423 1.93825 1.91236 1.86197 1.96305 1.94888 1.87049 1.90550 1.88364 1.88949 1.96082 1.95796 1.87161 1.90347 1.88375 1.88297 1.93791 1.92348 1.96644 1.87616 1.88392 1.87240 1.93291 1.92605 1.96524 1.87764 1.88475 1.87403 1.93204 1.92800 1.96358 1.87786 1.88513 1.87408 1.93185 1.92833 1.96333 1.87822 1.88417 1.87482 2.15837 1.92995 2.19475 1.90839 1.93767 1.91412 1.88337 1.88896 1.93035 -2.58807 1.56983 -0.49574 0.03420 -3.09232 -0.93069 -3.06372 1.19158 3.13253 0.99950 -1.02838 1.06711 -1.06592 -3.09380 -1.17952 0.90061 3.06784 1.03777 3.11790 -0.99805 3.07356 -1.12949 1.03774 3.06527 -1.06856 0.99788 0.86752 3.01688 -1.19987 -1.14509 1.00427 3.07071 0.94766 3.07393 -1.17196 3.12716 -1.02975 1.00754 -1.09883 1.02744 3.06473 -0.93828 -3.05842 1.17495 -3.11538 1.04766 -1.00216 1.10910 -1.01104 -3.06086 1.00574 -3.12557 -1.06122 -3.12292 -0.97105 1.09330 -1.05827 1.09360 -3.12523 1.13012 -1.03284 -3.04621 -0.93046 -3.09342 1.17639 -3.11836 1.00186 -1.01151 0.95136 3.09716 -1.13350 3.08960 -1.04778 1.00475 -1.15695 0.98885 3.04138 0.99062 3.06752 -1.12500 -1.18283 0.89407 2.98474 3.05027 -1.15602 0.93464 -1.03353 -3.11074 1.07873 1.14820 -0.92902 -3.02273 -3.08859 1.11738 -0.97633 0.99763 3.07582 -1.11335 -1.18447 0.89372 2.98774 3.05742 -1.14758 0.94644 -0.98963 -3.06835 1.11981 1.19414 -0.88458 -2.97961 -3.04725 1.15722 -0.93781 1.50417 -0.57187 -2.71033 -1.62196 2.58518 0.44672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.008339 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.795961e-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 R42 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 6 15 15 5 6 9 17 5 7 10 18 19 20 8 21 8 22 23 24 25 11 12 26 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 16 40 41 42 1.5112 1.3956 1.2538 1.5536 1.5429 1.5634 1.1148 1.5548 1.5518 1.5628 1.1154 1.1032 1.1099 1.5368 1.1037 1.5426 1.105 1.1091 1.1061 1.1097 1.5502 1.5495 1.1096 1.5503 1.5505 1.1127 1.108 1.1059 1.1042 1.1079 1.1058 1.1039 1.1078 1.106 1.1037 1.1079 1.106 1.104 1.5151 1.1056 1.1012 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 5 5 5 6 6 9 5 5 5 7 7 10 3 3 3 4 4 19 1 1 1 3 3 8 4 4 4 8 8 22 6 6 6 7 7 24 3 3 3 11 11 12 4 4 4 13 13 14 9 9 9 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 10 10 10 37 37 38 1 1 2 15 15 15 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 15 6 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 3 8 21 8 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 12 26 12 26 26 13 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 16 16 40 41 42 41 42 42 117.0623 110.4875 112.59 108.0437 112.8555 105.0965 107.3219 109.5289 111.8399 107.9814 112.0798 107.8997 107.3263 114.0743 108.6206 108.5946 109.3237 108.8684 107.1332 106.7343 108.6462 106.9346 112.6858 111.8768 109.7077 112.0731 110.5477 108.8587 108.7339 109.3433 107.1565 112.6217 109.2856 107.3867 111.0541 109.571 106.6839 112.4665 111.6673 107.1725 109.1818 107.9263 108.2553 112.3457 112.1812 107.2341 109.0635 107.9322 107.8862 111.0311 110.2087 112.6696 107.4983 107.9412 107.279 110.7536 110.3525 112.5946 107.5813 107.989 107.3737 110.6971 110.4666 112.5048 107.5937 108.0097 107.3769 110.6874 110.4849 112.4892 107.6145 107.9546 107.4199 123.6664 110.5833 125.7444 109.3518 111.0174 109.666 107.9319 108.2297 110.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 15 6 6 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 7 7 7 18 18 18 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 12 12 12 26 26 26 3 3 3 11 11 11 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 13 13 13 27 27 27 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 6 6 6 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 3 8 21 2 16 4 19 20 4 19 20 4 19 20 1 8 21 1 8 21 1 8 21 11 12 26 11 12 26 11 12 26 3 19 20 3 19 20 3 19 20 8 22 23 8 22 23 8 22 23 13 14 27 13 14 27 13 14 27 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 -148.2884 89.9423 -28.4025 1.9432 -177.2193 -53.3097 -175.5172 68.2931 179.4944 57.2869 -58.9028 61.1548 -61.0527 -177.2424 -67.5826 51.5966 175.7706 59.4664 178.6457 -57.1804 176.1049 -64.7159 59.4581 175.7357 -61.1115 57.2848 49.8087 172.9615 -68.6422 -65.5018 57.651 176.0473 54.2858 176.1067 -67.1657 179.1639 -59.0152 57.7125 -62.9708 58.8501 175.5778 -53.7589 -175.2336 67.3195 -178.4979 60.0274 -57.4195 63.5489 -57.9258 -175.3726 57.6288 -179.0761 -60.799 -178.9214 -55.6263 62.6509 -60.6276 62.6675 -179.0553 64.7445 -59.1828 -174.5418 -53.3172 -177.2444 67.3966 -178.6777 57.395 -57.964 54.5156 177.4589 -64.9379 177.0266 -60.0301 57.573 -66.2828 56.6605 174.2636 56.7516 175.7508 -64.4634 -67.7817 51.2175 171.0033 174.7584 -66.2423 53.5435 -59.1422 -178.1609 61.883 65.8578 -53.1609 -173.117 -176.8901 64.0912 -55.8648 57.1604 176.2316 -63.7892 -67.864 51.2072 171.1864 175.1759 -65.7529 54.2263 -56.7031 -175.8057 64.1581 68.4172 -50.6854 -170.7216 -174.5935 66.3039 -53.7323 86.4544 -32.5266 -155.016 -92.6868 148.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263232 0.000000 2.431692 3.796937 0.000000 3.537619 5.581735 2.546715 0.000000 2.907828 4.848603 1.540242 1.543165 0.000000 1.478690 2.741715 1.541601 2.971235 2.518992 0.000000 2.936697 4.911302 2.980838 1.542572 2.508212 2.544856 0.000000 2.392784 3.822725 2.562024 2.541744 2.947004 1.530948 1.532987 0.000000 2.941427 3.687928 1.553337 3.930268 2.557856 2.561130 4.418224 3.936544 0.000000 4.687192 6.877654 3.923572 1.554001 2.551264 4.421825 2.555036 3.920919 5.107361 0.000000 3.524805 3.288434 2.550372 5.097024 3.918919 2.996976 5.335540 4.443434 1.533759 6.432928 0.000000 4.352924 5.195145 2.545551 4.426092 3.019686 3.918756 5.329178 5.107437 1.535225 5.339995 2.504999 0.000000 5.690885 7.801833 4.415364 2.548278 3.018929 5.327410 3.917255 5.089951 5.344913 1.535858 6.740705 5.126801 0.000000 5.685016 7.824440 5.098811 2.552328 3.917342 5.334361 3.003693 4.425235 6.438840 1.535524 7.648893 6.747633 2.503379 0.000000 1.368579 1.211710 3.460316 4.901275 4.171042 2.449290 4.221398 3.453706 3.495676 6.041504 3.615730 4.978289 7.017940 7.025069 0.000000 2.331711 2.435132 4.571129 5.656642 4.917939 3.729823 4.959323 4.544152 4.481455 6.517966 4.795253 5.814906 7.515610 7.509635 1.490594 0.000000 3.387765 4.483430 1.118681 2.766725 2.174134 2.152228 3.346844 2.814648 2.179431 4.189071 2.792184 2.774882 4.523850 5.202327 4.357205 5.585741 0.000000 4.234334 6.043865 2.763951 1.115621 2.176971 3.308526 2.175166 2.784372 4.196955 2.178888 5.196219 4.547487 2.771702 2.798447 5.549201 6.486034 2.512709 0.000000 3.899604 5.705281 2.180969 2.186179 1.106904 3.484590 3.478526 3.975730 2.766651 2.755155 4.204831 2.614279 2.608097 4.201212 5.075735 5.767131 2.530128 2.540918 0.000000 2.559714 4.640512 2.173271 2.183447 1.107859 2.778106 2.749064 3.306177 2.798822 2.808552 4.208899 3.391111 3.413152 4.217392 3.753181 4.196203 3.091308 3.097826 1.773031 0.000000 2.110101 2.245186 2.211291 3.990885 3.505855 1.115070 3.516953 2.195543 2.811464 5.487700 2.628272 4.230153 6.335493 6.339949 2.484883 3.952371 2.520755 4.145037 4.359944 3.803889 0.000000 3.931312 5.779077 3.985582 2.190524 3.481396 3.493881 1.105485 2.169422 5.472950 2.791991 6.329224 6.328921 4.215207 2.626012 5.139168 5.832668 4.168104 2.524366 4.340681 3.767721 4.344337 0.000000 2.642573 4.756017 3.394331 2.180640 2.769433 2.847170 1.108494 2.165639 4.610891 2.786288 5.604166 5.590919 4.214564 3.340226 3.858165 4.286643 4.038934 3.094985 3.766905 2.546239 3.859927 1.773546 0.000000 2.591964 3.658579 3.507744 3.496879 3.923520 2.167067 2.170727 1.107815 4.720875 4.719736 5.050572 6.021892 6.016998 5.048039 3.342757 4.332984 3.831338 3.808970 4.994668 4.079761 2.528343 2.514368 2.457384 0.000000 3.360987 4.468149 2.892238 2.861368 3.433320 2.161903 2.179944 1.107507 4.311121 4.278374 4.645788 5.341214 5.303103 4.607658 4.328714 5.542736 2.696225 2.651418 4.305941 4.057738 2.490732 2.476742 3.085122 1.771560 0.000000 2.584238 3.401876 2.174517 4.216770 2.777173 2.809459 4.552996 4.207863 1.118585 5.233631 2.165970 2.168760 5.571004 6.620474 2.972198 3.660268 3.093226 4.737502 3.085136 2.554411 3.171752 5.654687 4.471314 4.847183 4.821942 0.000000 4.486948 6.745675 4.214421 2.180689 2.769677 4.584564 2.797053 4.210877 5.231792 1.117855 6.619430 5.551391 2.165944 2.165309 5.770801 5.998394 4.734409 3.095417 3.064081 2.564032 5.696232 3.148952 2.565934 4.867078 4.808675 5.116384 0.000000 4.197212 3.968645 2.798392 5.234382 4.242567 3.310506 5.539069 4.557770 2.193378 6.634354 1.093964 2.822603 6.872884 7.746510 4.412990 5.712819 2.586316 5.097919 4.457150 4.771617 2.816701 6.435042 6.002578 5.225183 4.493577 3.096108 6.992032 0.000000 4.327731 3.833982 3.509352 6.032233 4.732637 4.021798 6.339929 5.503588 2.182847 7.279520 1.095367 2.710160 7.467679 8.571607 4.209681 5.197816 3.778208 6.166602 4.871088 4.909587 3.645149 7.362220 6.526719 6.074422 5.740286 2.539836 7.399964 1.762570 0.000000 3.064350 2.283856 2.854539 5.301462 4.266792 2.695979 5.217251 4.139019 2.196153 6.698964 1.100932 3.478444 7.231499 7.824212 2.850752 4.123514 3.228979 5.484335 4.789364 4.427047 2.061113 6.182228 5.402540 4.523777 4.430208 2.488703 6.811686 1.771800 1.760236 0.000000 4.978476 5.747238 2.819342 4.583570 3.407305 4.237694 5.575764 5.282073 2.190188 5.552950 2.784076 1.095170 5.224816 6.846512 5.664114 6.657665 2.592534 4.433929 2.919500 4.051445 4.445983 6.480747 6.030706 6.258978 5.287648 3.096786 5.964775 2.659687 3.067028 3.826400 0.000000 4.994783 5.524630 3.505405 5.475207 4.015814 4.734334 6.321983 6.040694 2.182240 6.331232 2.737207 1.095430 6.059144 7.775796 5.387913 6.104934 3.781967 5.640246 3.597831 4.210795 4.914856 7.351484 6.493315 6.885102 6.314401 2.515587 6.449395 3.164327 2.483243 3.728063 1.764340 0.000000 4.543536 5.772965 2.805722 4.071101 2.672725 4.251174 5.161681 5.261437 2.191711 4.700946 3.475156 1.095666 4.315156 6.168397 5.340158 6.002206 3.143438 4.303844 1.974820 2.953162 4.801288 6.132286 5.348657 6.219066 5.574521 2.516140 4.851515 3.836640 3.725463 4.344816 1.767590 1.765276 0.000000 6.174868 8.167471 4.575576 2.821000 3.412807 5.557585 4.244151 5.256281 5.565742 2.190266 6.841894 5.245855 1.095215 2.780797 7.509945 8.176663 4.410952 2.589358 2.929494 4.075335 6.470156 4.437602 4.780778 6.243085 5.239398 5.991187 3.094256 6.799564 7.597779 7.395001 5.112286 6.217760 4.542242 0.000000 6.563654 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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 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 C 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|41 H 1S|2S|42 H 1S|2S 1.13235 0.85931 0.94612 0.89850 1.09195 1.20973 1.13986 0.23399 0.43214 0.33778 1.13244 0.85924 0.97037 0.84154 1.19850 1.06687 1.15115 0.33922 0.35682 0.31537 1.17433 0.81400 0.72155 0.58860 0.87059 0.86425 0.88502 -0.01335 0.04567 0.10903 1.17434 0.81405 0.72151 0.56972 0.86833 0.86602 0.87936 0.01031 -0.00106 0.06831 1.17425 0.81407 0.71755 0.67240 0.87767 0.91016 0.88682 0.12114 0.20890 0.16471 1.17444 0.81393 0.74017 0.62050 0.93174 0.86912 0.74643 0.11818 0.04507 0.02938 1.17426 0.81418 0.72096 0.64063 0.87604 0.88596 0.90929 0.09919 0.15004 0.20187 1.17426 0.81413 0.72082 0.65460 0.88282 0.89601 0.89646 0.08925 0.18047 0.19282 1.17432 0.81410 0.72163 0.56198 0.86210 0.86621 0.88677 0.01286 0.02919 0.10290 1.17434 0.81410 0.72323 0.56041 0.86455 0.86165 0.88388 0.04544 0.00994 0.10431 1.17420 0.81424 0.72190 0.71276 0.89361 0.93266 0.90259 0.18144 0.25018 0.20019 1.17422 0.81425 0.72481 0.70198 0.91438 0.88646 0.92010 0.21318 0.17112 0.24089 1.17423 0.81427 0.72549 0.69328 0.90987 0.89078 0.91985 0.21398 0.16733 0.24147 1.17423 0.81427 0.72536 0.69523 0.90466 0.90855 0.90782 0.20583 0.21388 0.20792 1.17457 0.81403 0.81396 0.18058 0.80844 0.77546 0.89274 0.07026 0.12096 0.04573 1.17414 0.81433 0.72724 0.70740 0.95474 0.92223 0.88280 0.22806 0.20746 0.16601 0.51124 0.28564 0.51496 0.29210 0.51835 0.27222 0.51167 0.27045 0.50947 0.20836 0.51770 0.27015 0.51226 0.27255 0.51310 0.27344 0.51274 0.27639 0.51355 0.27536 0.51418 0.28528 0.51604 0.27708 0.51534 0.27287 0.51186 0.21073 0.51498 0.27484 0.51525 0.26761 0.51794 0.25920 0.51496 0.27454 0.51559 0.26930 0.51778 0.25915 0.51515 0.27386 0.51545 0.27026 0.51781 0.25495 0.50446 0.24920 0.50631 0.23928 0.50449 0.24952 -1.6620 0.4652 -0.8453 1.9217 -111.0392 -98.8132 -96.2813 1.5186 -6.2749 -2.4730 -8.9946 3.2314 5.7633 1.5186 -6.2749 -2.4730 -11.6871 33.4462 1.0735 22.7997 11.3467 -23.6511 19.5932 10.7500 -2.2564 -4.5331 -4015.4416 -1672.4676 -612.6987 117.3733 28.9352 139.7203 -45.8201 77.8934 -49.2767 -889.6093 -696.3709 -373.2420 -44.1771 12.4684 49.4937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336687 0.000000 2.450883 4.168086 0.000000 3.626420 5.548573 2.608066 0.000000 2.994214 5.136133 1.553613 1.554840 0.000000 1.511186 2.794924 1.542875 3.015567 2.544035 0.000000 3.027765 4.567700 3.009789 1.551848 2.537503 2.562246 0.000000 2.475951 3.431690 2.563397 2.566555 2.956955 1.536761 1.542639 0.000000 2.955489 4.480485 1.563425 3.996543 2.593087 2.588160 4.466544 3.961461 0.000000 4.766097 6.817894 3.988020 1.562826 2.582228 4.465250 2.583401 3.958948 5.174460 0.000000 3.453688 4.126475 2.588394 5.195440 3.973039 3.005879 5.381380 4.464493 1.550206 6.528454 0.000000 4.415288 6.025984 2.575692 4.532114 3.098555 3.954491 5.412759 5.137103 1.549516 5.475520 2.526385 0.000000 5.788333 7.951356 4.516960 2.586158 3.062609 5.404979 3.966190 5.152669 5.443553 1.550312 6.893009 5.297385 0.000000 5.783484 7.578081 5.191249 2.583790 3.965131 5.402115 3.042879 4.489173 6.531868 1.550460 7.777202 6.899547 2.525384 0.000000 1.395647 1.253841 3.682699 4.912682 4.386517 2.480041 4.045216 3.258462 3.959327 6.033694 3.991379 5.489173 7.142238 6.914398 0.000000 2.393816 2.467252 4.785987 5.757775 5.187590 3.805091 4.926116 4.497079 4.861320 6.603167 5.029351 6.293530 7.705687 7.501886 1.515144 0.000000 3.392132 4.755621 1.114841 2.846739 2.174754 2.125865 3.366470 2.783949 2.173723 4.287913 2.847701 2.766705 4.676679 5.335977 4.506968 5.747124 0.000000 4.346074 6.039799 2.861054 1.115431 2.175433 3.385475 2.171741 2.817998 4.295025 2.173689 5.361047 4.655489 2.804378 2.818419 5.589120 6.604544 2.646288 0.000000 3.985501 6.112308 2.173790 2.183999 1.103223 3.489553 3.494033 3.953695 2.797804 2.808869 4.262355 2.699981 2.680828 4.255271 5.370468 6.123463 2.492331 2.488684 0.000000 2.685846 5.004813 2.178364 2.183020 1.109896 2.839235 2.822617 3.375734 2.812862 2.793858 4.228225 3.449224 3.373328 4.233361 4.041749 4.543704 3.087577 3.090251 1.780564 0.000000 2.115035 2.375000 2.206245 4.022209 3.518434 1.103664 3.510982 2.173386 2.843522 5.520045 2.649993 4.244789 6.409400 6.395994 2.537724 4.015022 2.474824 4.214734 4.348010 3.856644 0.000000 4.020336 5.266875 4.009000 2.198386 3.505520 3.502190 1.104971 2.166939 5.514687 2.838506 6.370595 6.402249 4.273197 2.688922 4.877671 5.732294 4.180965 2.498134 4.346646 3.841490 4.323162 0.000000 2.727356 4.393179 3.421047 2.179656 2.822797 2.858087 1.109066 2.177877 4.664766 2.793009 5.628336 5.701846 4.243638 3.338219 3.653026 4.230902 4.055362 3.086372 3.829665 2.654865 3.851399 1.781567 0.000000 2.701459 2.961619 3.510102 3.530723 3.961849 2.169752 2.197518 1.106073 4.753056 4.773990 5.044283 6.058427 6.090596 5.115585 3.009973 4.210392 3.781309 3.831809 5.002356 4.202121 2.484494 2.519489 2.509401 0.000000 3.423522 4.116313 2.838577 2.850478 3.369540 2.147637 2.181315 1.109731 4.275396 4.294698 4.646478 5.276844 5.332839 4.680446 4.166601 5.507058 2.600839 2.647659 4.183943 4.058195 2.460445 2.482827 3.093881 1.777549 0.000000 2.638288 4.347026 2.167956 4.239096 2.779763 2.872122 4.601082 4.264694 1.109644 5.235586 2.166418 2.170145 5.575529 6.651428 3.584209 4.176173 3.074018 4.786012 3.086325 2.540656 3.262846 5.700099 4.531163 4.942251 4.820198 0.000000 4.526637 6.658487 4.240252 2.170457 2.796632 4.590747 2.814756 4.227079 5.264413 1.112679 6.654280 5.675896 2.168812 2.168334 5.730163 6.055954 4.789569 3.078199 3.146793 2.548414 5.690749 3.199650 2.567480 4.914724 4.806590 5.088674 0.000000 4.105857 4.572035 2.827908 5.345711 4.300460 3.270088 5.565541 4.528961 2.205389 6.762465 1.108034 2.846655 7.081704 7.907163 4.652856 5.860750 2.639850 5.282216 4.519355 4.798676 2.747871 6.453016 6.008432 5.142019 4.441837 3.098431 7.057660 0.000000 4.288207 4.877120 3.543210 6.122074 4.780199 4.056614 6.396107 5.544400 2.193311 7.362269 1.105908 2.697476 7.595165 8.688038 4.711074 5.542488 3.818947 6.315086 4.919442 4.923562 3.706818 7.413783 6.569332 6.102834 5.750526 2.545376 7.428041 1.785403 0.000000 2.960271 3.139081 2.911687 5.403424 4.322273 2.737733 5.272952 4.200283 2.223049 6.779248 1.104226 3.507197 7.363261 7.943289 3.153936 4.233912 3.318363 5.668703 4.844769 4.444320 2.161299 6.238722 5.414448 4.554349 4.509466 2.498889 6.815945 1.789089 1.779827 0.000000 5.004497 6.449844 2.826205 4.676167 3.463270 4.224515 5.617578 5.252247 2.201179 5.696997 2.825934 1.107935 5.437124 7.004757 6.076217 7.053351 2.556944 4.531071 2.980455 4.092465 4.400792 6.507395 6.100819 6.218562 5.155922 3.099515 6.095412 2.698470 3.088536 3.873073 0.000000 5.051490 6.490819 3.536143 5.593407 4.112008 4.769687 6.416901 6.074502 2.194490 6.484602 2.714568 1.105840 6.249366 7.943632 5.969533 6.646884 3.771899 5.758783 3.714687 4.293014 4.926108 7.436464 6.620395 6.925925 6.252858 2.537106 6.596144 3.141386 2.414573 3.711108 1.786216 0.000000 4.677150 6.580889 2.874229 4.216983 2.798587 4.340939 5.307798 5.352015 2.221288 4.878197 3.508680 1.103941 4.498394 6.357531 5.883110 6.547895 3.170935 4.425799 2.115533 3.052976 4.862978 6.271527 5.532058 6.330700 5.560561 2.516371 5.035982 3.883701 3.708780 4.388499 1.789322 1.780625 0.000000 6.242064 8.284059 4.629055 2.823123 3.386019 5.598459 4.264773 5.284850 5.610751 2.201052 6.964916 5.333730 1.107790 2.840919 7.603739 8.337839 4.520313 2.585073 2.881020 3.988276 6.507456 4.472631 4.787772 6.278110 5.232098 5.947707 3.098305 6.982329 7.690553 7.514154 5.244421 6.324131 4.621766 0.000000 6.681810 8.865687 5.586236 3.543898 4.092398 6.413629 4.773193 6.083655 6.469918 2.196773 7.947245 6.279193 1.106006 2.699804 8.003914 8.441916 5.780878 3.791989 3.718537 4.241173 7.445140 4.941268 4.927693 6.954227 6.299042 6.514905 2.547567 8.171479 8.617625 8.403361 6.453511 7.177084 5.403294 1.786374 0.000000 5.571457 7.826107 4.220311 2.901068 2.777221 5.300455 4.338833 5.365420 4.859593 2.220660 6.369774 4.546978 1.103653 3.505184 6.949145 7.444071 4.493674 3.245492 2.139354 2.953067 6.282564 4.877228 4.509334 6.343748 5.624854 4.914434 2.501812 6.651487 6.951737 6.920274 4.808747 5.409006 3.633659 1.789207 1.780563 0.000000 6.230887 7.891731 5.329441 2.816384 4.271533 5.588678 3.345445 4.581331 6.739186 2.201128 7.896486 7.028091 2.845641 1.107881 7.367148 8.129505 5.241009 2.596977 4.473486 4.785488 6.486062 2.848849 3.937404 5.253076 4.504314 7.031549 3.097650 7.870988 8.841237 8.117650 6.957756 8.110117 6.558429 2.715223 3.121537 3.886833 0.000000 6.681144 8.552641 6.118098 3.542114 4.772925 6.412814 4.080168 5.562763 7.365867 2.197099 8.688881 7.615274 2.696149 1.105955 7.815382 8.270814 6.299015 3.799272 4.919262 4.922215 7.435335 3.734063 4.217989 6.164628 5.784868 7.414443 2.551029 8.861437 9.549305 8.892615 7.756177 8.623262 6.954823 3.108273 2.398021 3.698561 1.786644 0.000000 5.564777 7.157693 5.404761 2.900961 4.329003 5.299419 2.760019 4.210566 6.802392 2.220825 7.946246 7.391012 3.504771 1.103952 6.539021 7.073912 5.630686 3.271961 4.852624 4.480892 6.263407 2.161191 2.903217 4.617999 4.512299 6.855968 2.498112 8.111017 8.903194 7.959581 7.551608 8.427794 6.946500 3.884650 3.698706 4.382107 1.788897 1.781254 0.000000 2.872954 3.009338 5.299343 5.782535 5.475313 4.235958 4.785637 4.573232 5.620726 6.467340 5.935965 7.032326 7.695559 7.190071 2.151331 1.105612 6.245554 6.683017 6.466492 4.794913 4.582615 5.442154 3.950586 4.151008 5.636635 4.959129 5.846104 6.707658 6.533222 5.171841 7.768424 7.484431 7.176362 8.384225 8.339965 7.555207 7.881387 7.905478 6.634637 0.000000 2.502506 3.294812 4.644074 5.643326 4.877665 3.996420 5.076071 4.852187 4.515637 6.356877 4.887614 5.809492 7.308236 7.408987 2.169095 1.101160 5.698202 6.559811 5.698045 4.080141 4.358901 5.980894 4.328274 4.793955 5.874599 3.646448 5.721762 5.836874 5.278534 4.267399 6.685011 6.087123 5.955985 8.010754 8.005975 6.920682 8.104099 8.098801 7.103745 1.784546 0.000000 3.298805 2.658027 5.614654 6.795708 6.173771 4.595673 5.933971 5.349571 5.521406 7.692143 5.425149 6.959306 8.778924 8.581728 2.151568 1.100559 6.526086 7.595338 7.082783 5.562737 4.582829 6.710855 5.285264 4.960375 6.293920 4.846968 7.155648 6.256288 5.811036 4.516641 7.715167 7.189840 7.316499 9.389380 9.529174 8.485927 9.184967 9.362127 8.128836 1.787428 1.809876 0.000000 0.6371013 0.3371530 0.2564756 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= 207 207 208 208 208 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 54370 LenC2= 10206 LenP2D= 33048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.131622272681 -698.213671787411 -0.082049514730 -698.497363267464 -0.283691480053 -697.455819426115 1.041543841349 -698.488128470762 -1.032309044647 -698.608917768573 -0.120789297811 -698.609705219687 -0.000787451113 -698.609973558520 -0.000268338833 -698.609996403059 -0.000022844539 -698.610046958869 -0.000050555809 -698.610047334640 -0.000000375772 -698.610047294260 0.000000040380 -698.610047539605 -0.000000245345 -698.610047576611 -0.000000037006 -698.610047577116 -0.000000000505 -698.610047577221 -0.000000000105 -698.610047577190 0.000000000031 -698.610047577 17 6.955983336374e+02 -4.098503532601e+03 1.468150672364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.53863441e-01 1.83037164e-01 -3.32577316e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018674507 0.001696663 -0.006838354 0.053410144 -0.015672833 0.036262421 0.001618355 -0.002998295 -0.002662147 -0.002541872 0.004542718 -0.008599835 -0.003691317 -0.003954453 0.003079518 0.000337618 -0.001884091 0.012810784 -0.002160860 0.002691647 0.002174350 0.002294119 0.004839220 0.006661066 0.001300801 0.000224462 0.000367176 -0.000475466 -0.000820865 0.001398348 0.008781827 0.005270939 -0.001500129 -0.001141450 0.000483149 -0.005402636 0.000374084 -0.000836282 -0.005235372 -0.000196192 0.004604069 -0.002917790 -0.031868576 0.015444548 -0.029778649 0.003720689 0.009220903 -0.016839541 0.001674988 0.001602954 -0.002613018 -0.000310231 0.000330090 -0.001143524 0.002295959 0.002419221 0.003218786 0.000109502 0.001476698 -0.000011977 -0.006679473 0.001998957 -0.003047976 0.001681939 -0.000305916 0.001489010 -0.000589227 -0.001426513 -0.000808097 0.001558900 -0.001199920 0.000481221 -0.000631944 -0.001960671 0.000193265 -0.002100632 -0.002450290 0.003896907 0.000240078 -0.001625877 0.003426488 -0.004180540 -0.003775971 0.007377686 0.003004926 -0.005373051 -0.004050223 0.001491263 -0.000423568 0.000444224 -0.001891919 -0.002620453 0.007519757 0.004461424 -0.003834622 -0.003362666 -0.003759518 -0.001060865 -0.003955196 -0.001563719 -0.002539874 0.007501420 -0.005903184 0.001762449 -0.003734887 0.000848377 -0.003719551 -0.003764609 -0.001080372 -0.004234247 0.006867307 -0.005911794 0.000834710 -0.003885356 0.001076436 0.005588306 0.000641013 0.002782596 0.000784551 0.001431471 -0.000543941 -0.001505974 0.002791450 0.002832708 -0.001592074 0.000118313 0.053410144 0.008317727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.620441742675 -698.620449758351 -0.000008015676 -698.620449757864 0.000000000487 -698.620449764752 -0.000000006888 -698.620449766911 -0.000000002160 -698.620449767477 -0.000000000566 -698.620449767524 -0.000000000047 -698.620449768 7 6.949153044677e+02 -4.056297406160e+03 1.447462444516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.795651 -18.753641 -10.025018 -9.947547 -9.905313 -9.900397 -9.897544 -9.897102 -9.893854 -9.892561 -9.884274 -9.881518 -9.878147 -9.877193 -9.877011 -9.876303 -0.997433 -0.921387 -0.762657 -0.726295 -0.706204 -0.682195 -0.656909 -0.646914 -0.608633 -0.607400 -0.563426 -0.551766 -0.529187 -0.507187 -0.485772 -0.460619 -0.445743 -0.423510 -0.422585 -0.400694 -0.397366 -0.390843 -0.380217 -0.377552 -0.375788 -0.371688 -0.360627 -0.356742 -0.338827 -0.337636 -0.333765 -0.332538 -0.326596 -0.315051 -0.310958 -0.306394 -0.299285 -0.293319 -0.289314 -0.282043 -0.278855 -0.271493 -0.264870 -0.256506 -0.246284 -0.239142 -0.221101 -0.039841 0.053625 0.082643 0.087636 0.094911 0.096982 0.100226 0.102742 0.112779 0.118757 0.122017 0.128553 0.134303 0.135524 0.136451 0.146020 0.147222 0.153443 0.155976 0.159738 0.162785 0.163565 0.170044 0.171133 0.172123 0.182887 0.183739 0.190536 0.191288 0.199901 0.202749 0.206152 0.211590 0.214442 0.224313 0.227148 0.229914 0.232152 0.246857 0.254544 0.259945 0.261514 0.274330 0.283048 0.286642 0.286966 0.296537 0.303093 0.309435 0.317439 0.323820 0.337972 0.342884 0.349149 0.349679 0.362767 0.370651 0.372427 0.377894 0.386180 0.402796 0.405156 0.418177 0.428285 0.440504 0.447021 0.465253 0.469719 0.476494 0.488021 0.507576 0.510629 0.516457 0.523148 0.537893 0.557805 0.562278 0.568170 0.577546 0.586001 0.639586 0.660898 0.674143 0.695410 0.749170 0.753418 0.762066 0.822464 0.837385 0.847133 0.858214 0.890485 0.892797 0.901106 0.910298 0.921577 0.951082 0.973584 1.002218 1.017888 1.029524 1.051435 1.053621 1.063295 1.075975 1.076409 1.080741 1.092616 1.103914 1.113109 1.118824 1.122651 1.132199 1.139591 1.148195 1.161213 1.173274 1.186990 1.198844 1.219556 1.224173 1.244059 1.279418 1.297535 1.328939 1.345231 1.364986 1.389385 1.484954 1.520235 1.559961 1.682468 1.794055 22.373923 22.450630 22.544696 22.580941 22.610185 22.629607 22.638396 22.649858 22.655975 22.678459 22.689528 22.698467 22.718555 22.737705 41.535203 41.540943 29.115665 29.117186 15.958311 15.958527 15.954930 15.957569 15.959496 15.959681 15.958808 15.956352 15.957189 15.956317 15.956838 15.956832 15.956912 15.956666 2.479921 2.799738 1.358289 1.343147 1.397735 1.470820 1.403214 1.488775 1.335147 1.344005 1.586754 1.410855 1.502206 1.284736 1.224883 1.489722 1.190683 1.375951 1.205542 1.078439 1.549752 1.020809 0.984182 1.217057 1.176703 1.121559 1.248989 1.086458 1.217701 1.231127 1.404138 1.028299 1.143287 1.359743 1.308009 1.221323 1.288026 1.478182 1.266279 1.269793 1.368254 1.212225 1.273540 1.822751 1.475996 1.864563 2.411062 2.260858 1.971812 1.191961 1.127131 1.099479 1.092357 1.169192 1.163649 1.099149 1.183443 1.120556 0.952601 1.232774 1.074642 1.002734 1.109172 1.296146 1.181254 1.146121 1.263802 0.914237 1.276463 1.190599 1.102431 1.111400 1.123784 1.193486 1.433850 1.297733 1.210561 1.147159 1.276819 1.288629 1.814049 1.304931 1.403826 1.412334 1.467087 1.352912 1.393657 1.477678 1.368212 1.448668 1.727222 1.604101 1.484449 1.737777 1.666429 1.554859 1.505539 1.406414 1.433200 1.358362 1.566180 1.495861 1.918909 1.865332 2.058691 1.859039 1.652570 1.841188 1.810303 2.170212 2.384006 2.269076 2.372326 1.886623 2.227098 2.568785 2.384564 2.243373 2.555613 2.469286 2.183939 2.086073 2.150380 2.036613 2.056875 2.102732 1.978593 2.368120 2.284666 2.032287 2.162353 1.940335 2.303124 2.509865 2.109253 2.718364 2.741672 2.842948 2.914673 2.853806 2.759549 2.747864 2.919749 3.019974 3.088853 3.026961 3.016989 2.902407 2.693431 2.613481 2.927895 2.792572 2.718485 2.726000 2.791421 2.744729 2.866447 2.773388 2.697506 2.746199 2.812505 2.747995 2.648329 2.652907 2.747366 2.690080 2.707242 2.737429 2.697711 2.734185 2.674851 2.712109 3.040236 2.950514 2.790983 3.013708 3.265210 3.078687 5.097475 5.083342 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0.90332 0.17329 0.24135 0.21110 1.17426 0.81429 0.72413 0.70493 0.90932 0.87740 0.91448 0.21406 0.16793 0.23742 1.17426 0.81430 0.72418 0.70282 0.89923 0.88811 0.91364 0.20855 0.17407 0.24078 1.17426 0.81429 0.72398 0.70431 0.89891 0.89914 0.90282 0.20859 0.20653 0.20917 1.17469 0.81405 0.81317 0.22158 0.77350 0.74661 0.90359 0.08844 0.13079 0.03618 1.17417 0.81432 0.72722 0.71398 0.94579 0.92561 0.87270 0.22083 0.20703 0.16030 0.51269 0.29500 0.51508 0.29853 0.51921 0.26440 0.51104 0.27739 0.51533 0.20617 0.51729 0.27041 0.51208 0.28090 0.51276 0.25673 0.51131 0.28274 0.51531 0.26421 0.51599 0.28553 0.51032 0.28283 0.51097 0.27886 0.51393 0.24143 0.51018 0.28526 0.51115 0.27651 0.51392 0.26308 0.51007 0.28384 0.51121 0.27903 0.51418 0.26064 0.51017 0.28349 0.51124 0.27959 0.51395 0.25990 0.50269 0.25192 0.50551 0.24865 0.50503 0.24967 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292826 -0.256909 -0.061974 0.021414 -0.547039 -0.069117 -0.454171 -0.494124 -0.044372 -0.042279 -0.754558 -0.738229 -0.739948 -0.741998 0.297403 -0.761961 0.192307 0.186395 0.216388 0.211571 0.278504 0.212305 0.207024 0.230510 0.205947 0.220473 0.198477 0.206845 0.210165 0.244642 0.204559 0.212342 0.223007 0.206088 0.209761 0.225179 0.206344 0.209171 0.226158 0.245386 0.245842 0.245300 0.00000 -7.00984720e-01 -1.66156386e-01 -4.45098128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7817 -0.4223 -1.1313 2.1524 -109.7074 -99.5032 -97.7147 -2.7794 -7.4779 -4.3267 -7.3990 2.8052 4.5937 -2.7794 -7.4779 -4.3267 -0.7727 23.0151 0.8530 14.8263 -7.2389 -30.1036 14.9983 6.4363 -8.4414 -12.0146 -3943.2386 -1916.4914 -584.8935 4.2750 -16.1841 61.5307 -47.4091 59.5226 -41.8756 -975.1529 -712.8851 -407.8555 -66.9485 -9.0490 29.2605 0 -698.6204498 8.34E-9 1.042E-5 -5.5009478,2.0856252,3.4153225,-2.0664426,-5.559605,-3.2168012 C01 [X(C14H26O2)] -0.7009847 -0.1661564 -0.4450981 @ -0.000002821 -0.000011967 0.000002833 -0.000013789 0.000004659 -0.000006323 0.000005656 0.000005174 -0.000001087 -0.000003102 -0.000001543 -0.000001844 -0.000000177 0.000002676 -0.000002021 -0.000007578 0.000002068 -0.000000197 0.000005805 0.000001054 0.000002049 -0.000002975 -0.000001539 0.000000702 -0.000002521 0.000008114 0.000008677 0.000004432 0.000001767 0.000003019 -0.000004765 -0.000002602 -0.000003557 -0.000002893 -0.000004532 -0.000002933 -0.000002410 0.000005264 -0.000001044 -0.000002319 0.000003381 -0.000002484 0.000026198 -0.000021000 -0.000002674 0.000032232 -0.000084418 -0.000015625 -0.000002127 -0.000000372 0.000003484 0.000000832 0.000000211 -0.000000490 -0.000001404 0.000004006 -0.000002784 0.000000673 0.000000328 0.000001271 0.000002530 -0.000004136 -0.000001966 0.000002833 -0.000000960 -0.000000009 0.000001266 -0.000000285 -0.000000329 -0.000000267 0.000000929 0.000001924 -0.000000629 0.000000246 0.000000637 0.000002932 -0.000000345 -0.000001854 -0.000000089 0.000003114 -0.000003385 -0.000001297 -0.000002216 -0.000002069 -0.000003798 -0.000001310 0.000002001 -0.000003759 0.000001083 0.000001322 -0.000000151 0.000001358 -0.000001246 -0.000005888 0.000000615 -0.000000290 0.000000598 -0.000002434 0.000002396 -0.000000619 0.000004297 -0.000004680 0.000002693 0.000003164 -0.000000402 -0.000001193 0.000005878 0.000000312 0.000001262 0.000003576 -0.000004269 0.000003706 0.000003522 0.000000542 -0.000001030 -0.000001114 -0.000001893 -0.000000253 0.000025067 0.000000656 -0.000015939 0.000020119 0.000013063 -0.000009853 0.000029107 0.000020569 200.14859999999993 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228310 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15548.inp" -scrdir="/scratch/" chk=000228310-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 000228310 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000096 0.144643 0.026733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.203544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.2991912784 212 488 212 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336687 0.000000 2.450883 4.168086 0.000000 3.626419 5.548573 2.608065 0.000000 2.994214 5.136133 1.553613 1.554839 0.000000 1.511187 2.794924 1.542875 3.015568 2.544035 0.000000 3.027765 4.567701 3.009789 1.551848 2.537503 2.562246 0.000000 2.475950 3.431689 2.563397 2.566556 2.956955 1.536761 1.542640 0.000000 2.955489 4.480484 1.563425 3.996542 2.593087 2.588160 4.466544 3.961460 0.000000 4.766097 6.817894 3.988020 1.562826 2.582228 4.465250 2.583401 3.958948 5.174460 0.000000 3.453689 4.126474 2.588394 5.195440 3.973039 3.005880 5.381380 4.464493 1.550206 6.528454 0.000000 4.415289 6.025984 2.575693 4.532114 3.098555 3.954492 5.412760 5.137103 1.549517 5.475521 2.526385 0.000000 5.788333 7.951356 4.516960 2.586158 3.062609 5.404979 3.966190 5.152669 5.443553 1.550312 6.893010 5.297386 0.000000 5.783485 7.578082 5.191249 2.583791 3.965131 5.402116 3.042879 4.489174 6.531868 1.550461 7.777202 6.899547 2.525384 0.000000 1.395647 1.253841 3.682699 4.912682 4.386518 2.480042 4.045217 3.258461 3.959327 6.033694 3.991380 5.489174 7.142239 6.914399 0.000000 2.393815 2.467252 4.785987 5.757775 5.187590 3.805091 4.926116 4.497078 4.861320 6.603167 5.029350 6.293530 7.705687 7.501887 1.515144 0.000000 3.392132 4.755620 1.114841 2.846739 2.174754 2.125865 3.366471 2.783950 2.173722 4.287914 2.847701 2.766705 4.676680 5.335978 4.506969 5.747124 0.000000 4.346074 6.039799 2.861054 1.115431 2.175433 3.385475 2.171741 2.817998 4.295025 2.173689 5.361047 4.655490 2.804378 2.818419 5.589120 6.604544 2.646289 0.000000 3.985501 6.112308 2.173790 2.183999 1.103224 3.489554 3.494033 3.953696 2.797805 2.808869 4.262355 2.699982 2.680828 4.255271 5.370468 6.123463 2.492332 2.488685 0.000000 2.685845 5.004813 2.178365 2.183020 1.109897 2.839236 2.822618 3.375735 2.812862 2.793858 4.228225 3.449224 3.373329 4.233362 4.041749 4.543704 3.087577 3.090252 1.780565 0.000000 2.115036 2.375000 2.206246 4.022210 3.518434 1.103664 3.510983 2.173386 2.843522 5.520045 2.649993 4.244789 6.409401 6.395994 2.537724 4.015021 2.474825 4.214735 4.348011 3.856645 0.000000 4.020336 5.266875 4.009000 2.198386 3.505520 3.502189 1.104971 2.166939 5.514687 2.838506 6.370595 6.402249 4.273197 2.688922 4.877671 5.732294 4.180965 2.498134 4.346646 3.841490 4.323162 0.000000 2.727356 4.393180 3.421047 2.179656 2.822797 2.858088 1.109066 2.177877 4.664766 2.793008 5.628336 5.701847 4.243638 3.338219 3.653027 4.230902 4.055362 3.086371 3.829665 2.654866 3.851399 1.781567 0.000000 2.701458 2.961619 3.510102 3.530724 3.961849 2.169752 2.197518 1.106073 4.753055 4.773990 5.044283 6.058427 6.090596 5.115585 3.009973 4.210392 3.781310 3.831809 5.002356 4.202121 2.484494 2.519489 2.509401 0.000000 3.423522 4.116313 2.838576 2.850478 3.369539 2.147636 2.181315 1.109732 4.275395 4.294697 4.646478 5.276844 5.332838 4.680446 4.166601 5.507058 2.600839 2.647658 4.183943 4.058195 2.460445 2.482826 3.093881 1.777549 0.000000 2.638289 4.347026 2.167956 4.239095 2.779763 2.872123 4.601082 4.264694 1.109644 5.235586 2.166419 2.170145 5.575529 6.651428 3.584210 4.176173 3.074017 4.786012 3.086325 2.540655 3.262847 5.700099 4.531163 4.942251 4.820198 0.000000 4.526636 6.658486 4.240252 2.170457 2.796632 4.590747 2.814756 4.227079 5.264413 1.112679 6.654280 5.675897 2.168812 2.168335 5.730163 6.055954 4.789569 3.078198 3.146793 2.548413 5.690749 3.199650 2.567479 4.914723 4.806590 5.088673 0.000000 4.105857 4.572035 2.827908 5.345710 4.300460 3.270088 5.565541 4.528961 2.205388 6.762465 1.108034 2.846655 7.081704 7.907163 4.652857 5.860749 2.639849 5.282216 4.519355 4.798676 2.747870 6.453015 6.008432 5.142018 4.441836 3.098431 7.057659 0.000000 4.288207 4.877120 3.543210 6.122074 4.780199 4.056614 6.396107 5.544400 2.193310 7.362269 1.105908 2.697475 7.595165 8.688038 4.711074 5.542487 3.818946 6.315086 4.919442 4.923562 3.706818 7.413783 6.569332 6.102834 5.750526 2.545376 7.428041 1.785403 0.000000 2.960271 3.139081 2.911687 5.403424 4.322273 2.737733 5.272952 4.200283 2.223049 6.779248 1.104226 3.507197 7.363261 7.943290 3.153936 4.233912 3.318363 5.668703 4.844770 4.444321 2.161298 6.238722 5.414448 4.554349 4.509465 2.498889 6.815945 1.789089 1.779827 0.000000 5.004497 6.449844 2.826205 4.676167 3.463270 4.224516 5.617579 5.252248 2.201180 5.696997 2.825934 1.107935 5.437124 7.004757 6.076218 7.053352 2.556944 4.531072 2.980455 4.092465 4.400793 6.507394 6.100820 6.218562 5.155922 3.099515 6.095411 2.698471 3.088537 3.873074 0.000000 5.051491 6.490818 3.536143 5.593406 4.112008 4.769687 6.416901 6.074502 2.194490 6.484601 2.714568 1.105840 6.249366 7.943632 5.969533 6.646884 3.771899 5.758783 3.714687 4.293013 4.926109 7.436464 6.620395 6.925925 6.252857 2.537105 6.596143 3.141386 2.414573 3.711108 1.786216 0.000000 4.677150 6.580889 2.874229 4.216983 2.798587 4.340939 5.307799 5.352015 2.221288 4.878197 3.508680 1.103941 4.498395 6.357532 5.883110 6.547895 3.170934 4.425799 2.115532 3.052976 4.862978 6.271527 5.532058 6.330700 5.560560 2.516370 5.035982 3.883701 3.708779 4.388499 1.789322 1.780625 0.000000 6.242064 8.284059 4.629055 2.823123 3.386018 5.598459 4.264773 5.284851 5.610751 2.201053 6.964917 5.333730 1.107789 2.840919 7.603740 8.337838 4.520313 2.585073 2.881020 3.988276 6.507457 4.472631 4.787772 6.278110 5.232097 5.947707 3.098305 6.982329 7.690553 7.514154 5.244421 6.324131 4.621767 0.000000 6.681810 8.865687 5.586236 3.543898 4.092399 6.413629 4.773193 6.083655 6.469918 2.196774 7.947245 6.279194 1.106006 2.699804 8.003914 8.441916 5.780878 3.791989 3.718537 4.241173 7.445140 4.941268 4.927693 6.954227 6.299042 6.514904 2.547567 8.171479 8.617625 8.403361 6.453511 7.177084 5.403295 1.786374 0.000000 5.571457 7.826106 4.220311 2.901067 2.777221 5.300455 4.338832 5.365420 4.859594 2.220660 6.369774 4.546979 1.103654 3.505184 6.949145 7.444071 4.493675 3.245492 2.139354 2.953067 6.282565 4.877228 4.509334 6.343748 5.624854 4.914433 2.501812 6.651487 6.951737 6.920274 4.808747 5.409005 3.633660 1.789207 1.780563 0.000000 6.230886 7.891731 5.329440 2.816384 4.271532 5.588678 3.345444 4.581331 6.739186 2.201128 7.896486 7.028092 2.845640 1.107881 7.367147 8.129504 5.241010 2.596976 4.473486 4.785488 6.486062 2.848848 3.937403 5.253076 4.504313 7.031549 3.097650 7.870987 8.841237 8.117650 6.957756 8.110117 6.558429 2.715223 3.121538 3.886833 0.000000 6.681144 8.552641 6.118098 3.542115 4.772925 6.412814 4.080168 5.562764 7.365867 2.197099 8.688882 7.615275 2.696148 1.105955 7.815383 8.270814 6.299016 3.799272 4.919262 4.922215 7.435335 3.734063 4.217989 6.164628 5.784868 7.414443 2.551030 8.861437 9.549305 8.892615 7.756177 8.623262 6.954823 3.108273 2.398021 3.698561 1.786644 0.000000 5.564776 7.157692 5.404760 2.900961 4.329003 5.299419 2.760018 4.210565 6.802392 2.220825 7.946246 7.391012 3.504771 1.103952 6.539021 7.073912 5.630686 3.271961 4.852625 4.480892 6.263407 2.161190 2.903216 4.617999 4.512298 6.855968 2.498112 8.111016 8.903193 7.959581 7.551608 8.427793 6.946501 3.884650 3.698707 4.382108 1.788896 1.781256 0.000000 2.872953 3.009337 5.299342 5.782535 5.475312 4.235958 4.785637 4.573231 5.620726 6.467339 5.935965 7.032326 7.695558 7.190071 2.151331 1.105612 6.245554 6.683017 6.466492 4.794913 4.582614 5.442154 3.950586 4.151007 5.636635 4.959129 5.846103 6.707657 6.533221 5.171841 7.768424 7.484430 7.176361 8.384225 8.339964 7.555206 7.881386 7.905478 6.634637 0.000000 2.502506 3.294812 4.644074 5.643326 4.877666 3.996420 5.076071 4.852187 4.515637 6.356877 4.887615 5.809493 7.308237 7.408987 2.169095 1.101160 5.698202 6.559811 5.698045 4.080141 4.358901 5.980894 4.328274 4.793955 5.874598 3.646449 5.721762 5.836874 5.278534 4.267400 6.685012 6.087123 5.955985 8.010754 8.005975 6.920682 8.104098 8.098802 7.103745 1.784546 0.000000 3.298805 2.658027 5.614654 6.795709 6.173771 4.595674 5.933971 5.349571 5.521407 7.692143 5.425149 6.959307 8.778924 8.581729 2.151568 1.100559 6.526086 7.595339 7.082784 5.562737 4.582830 6.710856 5.285265 4.960376 6.293920 4.846969 7.155648 6.256288 5.811036 4.516642 7.715168 7.189840 7.316499 9.389380 9.529174 8.485927 9.184967 9.362127 8.128836 1.787428 1.809876 0.000000 C14H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,14,11,12,16,7,8,5,10,9,15,4,3,6,2,1/E:(1,2)(3,4)/CRV:11.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s3;s4;s9;s9;s10;s10;s1s2;s15;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6371013 0.3371530 0.2564756 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= 54370 LenC2= 10206 LenP2D= 33048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.154263234319 -698.318552877489 -0.164289643170 -698.446697190431 -0.128144312942 -697.289578300312 1.157118890119 -698.492660112325 -1.203081812013 -698.614735040851 -0.122074928526 -698.619609516546 -0.004874475695 -698.620322545687 -0.000713029141 -698.620385444829 -0.000062899142 -698.620611595462 -0.000226150633 -698.620610444795 0.000001150667 -698.620612193691 -0.000001748896 -698.620612324539 -0.000000130847 -698.620612385223 -0.000000060684 -698.620612387735 -0.000000002512 -698.620612387836 -0.000000000101 -698.620612387840 -0.000000000004 -698.620612388 17 6.949145888785e+02 -4.056296518309e+03 1.447462125765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738139. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.51D+02 3.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 4.59D+01 1.76D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.14D-01 3.40D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.51D-05 5.68D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.44D-09 2.63D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 4.01D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.788 -2.576 154.436 -1.404 0.742 134.616 254.233 -14.495 231.388 -10.432 -0.649 247.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3118.600S Sat Jan 6 22:01:53 2018 -18.79566 -18.75364 -10.02502 -9.94756 -9.90531 -9.90041 -9.89755 -9.89712 -9.89387 -9.89257 -9.88428 -9.88153 -9.87815 -9.87719 -9.87702 -9.87631 -0.99743 -0.92139 -0.76267 -0.72630 -0.70621 -0.68220 -0.65691 -0.64691 -0.60863 -0.60740 -0.56343 -0.55177 -0.52919 -0.50719 -0.48577 -0.46062 -0.44576 -0.42352 -0.42259 -0.40070 -0.39737 -0.39084 -0.38022 -0.37755 -0.37579 -0.37170 -0.36063 -0.35675 -0.33883 -0.33763 -0.33377 -0.33254 -0.32660 -0.31505 -0.31096 -0.30639 -0.29929 -0.29331 -0.28932 -0.28204 -0.27885 -0.27149 -0.26487 -0.25650 -0.24628 -0.23914 -0.22110 -0.03985 0.05362 0.08264 0.08763 0.09491 0.09698 0.10022 0.10274 0.11278 0.11876 0.12201 0.12855 0.13430 0.13552 0.13645 0.14603 0.14722 0.15343 0.15597 0.15974 0.16278 0.16357 0.17004 0.17113 0.17212 0.18289 0.18374 0.19053 0.19129 0.19990 0.20275 0.20615 0.21159 0.21444 0.22431 0.22714 0.22992 0.23213 0.24686 0.25453 0.25994 0.26152 0.27433 0.28304 0.28664 0.28697 0.29653 0.30310 0.30944 0.31744 0.32381 0.33798 0.34289 0.34914 0.34968 0.36275 0.37066 0.37243 0.37789 0.38618 0.40279 0.40516 0.41819 0.42828 0.44050 0.44702 0.46525 0.46971 0.47650 0.48801 0.50759 0.51062 0.51644 0.52314 0.53786 0.55777 0.56223 0.56817 0.57752 0.58595 0.63957 0.66089 0.67412 0.69536 0.74914 0.75336 0.76205 0.82243 0.83738 0.84713 0.85821 0.89048 0.89278 0.90110 0.91029 0.92156 0.95108 0.97358 1.00223 1.01790 1.02950 1.05143 1.05362 1.06327 1.07598 1.07640 1.08073 1.09262 1.10391 1.11312 1.11882 1.12264 1.13219 1.13958 1.14820 1.16121 1.17327 1.18699 1.19885 1.21954 1.22418 1.24406 1.27941 1.29754 1.32894 1.34523 1.36497 1.38938 1.48495 1.52023 1.55995 1.68247 1.79404 22.37392 22.45062 22.54469 22.58093 22.61018 22.62960 22.63839 22.64985 22.65597 22.67845 22.68952 22.69845 22.71854 22.73769 41.53520 41.54094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292720 -0.256909 -0.062068 0.020903 -0.546820 -0.069783 -0.453846 -0.493743 -0.044537 -0.042296 -0.754514 -0.738127 -0.739809 -0.742012 0.297419 -0.761910 0.192391 0.186459 0.216357 0.211581 0.278607 0.212248 0.206962 0.230474 0.205930 0.220531 0.198493 0.206859 0.210159 0.244666 0.204560 0.212337 0.222992 0.206061 0.209759 0.225173 0.206376 0.209165 0.226136 0.245378 0.245830 0.245290 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 C C C C C C C C C C C C C C -0.292720 -0.256909 0.130323 0.207362 -0.118881 0.208824 -0.034635 -0.057340 0.175993 0.156197 -0.092830 -0.098238 -0.098816 -0.100336 0.297419 -0.025413 0.00000 -6.71629422e-01 2.15356223e-01 4.68627994e-01 1.75788011e+02 -2.57569454e+00 1.54436037e+02 -1.40384554e+00 7.41769967e-01 1.34616149e+02 -10.9444 -0.0006 -0.0006 0.0000 7.8135 14.5540 20.5989 27.5187 39.1019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0088 27.2035 39.0170 44.0995 53.5759 74.0844 108.4353 125.8888 145.3237 174.0644 185.7417 202.7655 210.2458 225.0377 230.0919 269.2283 301.8413 317.9338 343.5713 358.2257 377.9989 401.0523 420.1642 436.6303 444.1352 478.6013 500.7414 540.6171 566.3585 608.4253 640.7357 773.8088 798.0003 833.3671 849.0267 876.4585 885.9649 899.2406 912.3976 916.2704 929.6754 940.3116 953.4684 959.4944 965.8666 975.0678 996.9930 1041.4838 1062.5275 1073.4424 1084.6225 1088.7898 1099.4134 1130.5942 1146.8700 1153.2913 1167.8563 1173.1206 1182.6034 1204.6600 1213.4063 1240.2343 1257.4800 1263.9162 1291.2413 1301.4579 1312.0593 1318.9450 1320.7986 1324.6724 1333.0891 1338.4765 1345.3349 1356.9422 1372.6789 1377.3568 1379.4673 1381.7262 1394.4785 1395.3457 1453.6413 1455.5835 1456.2438 1457.9202 1464.9845 1467.4258 1470.7166 1476.0044 1477.7382 1481.2460 1483.0720 1494.7353 1496.9679 1638.2197 2913.8075 2928.4983 2948.2086 2967.3341 2968.0796 2970.1080 2971.7068 2974.7175 2974.8525 2978.8531 2982.4524 3004.3096 3040.2741 3046.6554 3052.3278 3055.9844 3056.5556 3059.8104 3064.1366 3064.7280 3074.0767 3076.2516 3079.1356 3080.6937 3097.8240 3137.5142 1.1743 3.9524 2.7049 3.1900 2.5075 3.1488 2.5541 3.1274 2.2823 1.6605 1.3135 2.1490 2.2447 1.3504 1.3646 1.9352 2.1364 2.7838 2.5507 2.0094 2.4353 2.5605 2.4388 2.5631 2.6437 2.7329 2.3815 2.7758 3.5340 3.7315 3.4076 1.9181 2.8221 2.6916 2.8978 2.3172 2.1884 2.7028 1.1775 1.1856 2.5703 1.9771 1.4544 1.5788 1.7335 1.8121 1.7999 1.6507 1.8133 2.6898 1.7467 1.7752 1.7478 1.9832 2.0268 2.0202 1.7676 1.7809 2.2542 2.6849 1.6054 1.3824 1.2758 1.3013 1.2520 1.2924 1.4032 1.4245 1.4830 1.4109 1.4784 1.3527 1.6486 1.4634 1.3951 1.2320 1.2255 1.2463 1.2076 1.2037 1.0613 1.0705 1.0654 1.0817 1.0570 1.0640 1.0728 1.0462 1.0444 1.0568 1.0581 1.0473 1.0479 9.4643 1.0808 1.0804 1.0842 1.0369 1.0368 1.0423 1.0372 1.0649 1.0630 1.0671 1.0745 1.0381 1.0957 1.1014 1.0868 1.0984 1.0988 1.0967 1.0980 1.0976 1.0987 1.0980 1.0976 1.0973 1.0943 1.1023 0.0002 0.0017 0.0024 0.0037 0.0042 0.0102 0.0177 0.0292 0.0284 0.0296 0.0267 0.0521 0.0585 0.0403 0.0426 0.0826 0.1147 0.1658 0.1774 0.1519 0.2050 0.2426 0.2537 0.2879 0.3073 0.3688 0.3518 0.4780 0.6679 0.8139 0.8242 0.6767 1.0588 1.1014 1.2307 1.0488 1.0121 1.2877 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