Gaussian 09 GINC-KIMIK2132 CBGUSER 000061455 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27043.inp" -scrdir="/scratch/" chk=000061455.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061455 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 8 12 12 4 5 14 15 7 16 17 8 18 19 9 10 11 20 13 21 22 23 24 12 25 26 27 28 29 30 31 32 33 34 35 1.4209 1.3705 1.2234 1.5313 1.5279 1.0971 1.0972 1.5293 1.0971 1.0972 1.523 1.097 1.097 1.5366 1.5309 1.5299 1.0967 1.5213 1.096 1.096 1.0963 1.0964 1.5139 1.0969 1.097 1.0948 1.0957 1.095 1.0949 1.095 1.0956 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 14 3 3 3 7 7 16 3 3 3 8 8 18 9 9 9 10 10 11 4 4 4 13 13 21 1 1 1 5 5 23 6 6 6 12 12 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 2 7 7 7 33 33 34 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 13 13 13 13 13 13 12 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 13 21 22 21 22 22 5 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 33 34 35 34 35 35 115.8966 113.4328 108.9194 109.0259 109.292 109.2 106.7544 113.426 109.1495 108.8313 109.1852 109.3041 106.727 111.5163 110.1729 110.2108 109.5166 109.3621 105.9033 111.4428 110.0242 108.1589 109.7499 108.7003 108.699 111.3631 109.7849 109.7788 109.1229 109.4264 107.2716 108.863 109.4092 109.4243 110.0027 110.008 109.1187 113.148 110.8715 110.2595 109.2535 107.2967 105.683 112.2761 110.2372 110.8088 107.3733 108.3227 107.6476 112.31 111.007 110.1771 108.3742 107.2627 107.5191 125.4488 109.3776 125.1532 110.2365 110.9855 111.0162 108.0953 108.0797 108.3224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 6 6 25 25 26 26 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 5 23 24 2 9 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 13 21 22 13 21 22 13 21 22 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 1 2 179.9993 59.7585 -59.7443 -0.0027 -178.4254 -178.9813 -57.0045 59.1202 59.0673 -178.9558 -62.8312 -57.0707 64.9061 -178.9692 -178.6568 59.5124 -56.9959 -56.9133 -178.7441 64.7476 59.5296 -62.3012 -178.8095 -177.0359 -56.0692 61.6195 61.0072 -178.0261 -60.3375 -55.4013 65.5654 -176.7459 -179.3624 -59.4889 60.7424 -57.1528 62.7207 -177.048 58.4864 178.3599 -61.4088 -58.2553 178.5957 61.9088 63.7193 -59.4297 -176.1165 -177.6838 59.1672 -57.5196 66.6613 -173.6736 -54.6112 -55.4718 64.1933 -176.7443 -174.2321 -54.5671 64.4953 -67.4695 54.0344 173.0239 55.5048 177.0087 -64.0018 174.266 -64.2301 54.7594 -179.8586 -60.1259 60.4084 58.788 178.5207 -60.9449 -58.3087 61.4239 -178.0417 -93.7207 87.8509 30.3179 -148.1105 144.4386 -33.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6526 LenP2D= 21042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00187 0.00299 0.00354 0.00375 0.00381 0.00403 0.00415 0.00483 0.00493 0.02180 0.03462 0.03483 0.03530 0.03552 0.03675 0.04191 0.04361 0.04737 0.04819 0.04836 0.04868 0.04900 0.04955 0.05225 0.05402 0.05472 0.05499 0.05540 0.05546 0.05577 0.05599 0.05652 0.08233 0.08367 0.08427 0.08441 0.09162 0.11064 0.12110 0.12224 0.12265 0.12287 0.12868 0.13551 0.15794 0.15949 0.15998 0.16001 0.16003 0.16025 0.16030 0.16078 0.16562 0.17199 0.17649 0.20994 0.21827 0.21926 0.21968 0.22409 0.23208 0.24727 0.25364 0.25888 0.28687 0.29342 0.29432 0.29558 0.29666 0.29735 0.30085 0.30507 0.31790 0.33633 0.33985 0.33993 0.33997 0.34003 0.34013 0.34022 0.34038 0.34080 0.34085 0.34110 0.34128 0.34146 0.34168 0.34203 0.34244 0.34261 0.34273 0.34294 0.34316 0.34496 0.35692 0.38523 0.49540 0.90062 RFO step: Lambda=-8.03170356D-09. 1 2 0.00101134 0.00000055 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.82450 2.64776 2.37130 2.92042 2.92324 2.09763 2.09762 2.92099 2.09758 2.09766 2.88859 2.09209 2.09240 2.95921 2.92184 2.92295 2.09763 2.91771 2.09615 2.09613 2.09068 2.08996 2.86780 2.08485 2.08974 2.08681 2.08994 2.08971 2.09075 2.08893 2.08897 2.08910 2.09086 2.09088 2.02657 1.96764 1.90536 1.90634 1.91326 1.91230 1.85554 1.97578 1.90876 1.90785 1.90636 1.90653 1.85464 1.95172 1.91703 1.91787 1.90602 1.90389 1.86521 1.95847 1.94863 1.83637 1.94544 1.88499 1.88396 1.97082 1.90557 1.90557 1.91177 1.91186 1.85462 1.86951 1.89084 1.89650 1.95993 1.96091 1.88422 1.97374 1.91099 1.89730 1.89870 1.88173 1.90003 1.93957 1.92618 1.94291 1.89116 1.87627 1.88573 1.93804 1.94638 1.92818 1.88018 1.87894 1.88978 2.13739 1.93879 2.20687 1.94590 1.93762 1.93744 1.88102 1.88106 1.87800 -3.06357 1.10167 -0.94124 -0.00494 3.12037 -3.13078 -1.00088 1.02295 1.02164 -3.13164 -1.10782 -1.00052 1.12937 -3.12998 -3.12129 1.04282 -1.00434 -0.99498 -3.11406 1.12197 1.03501 -1.08407 -3.13123 -3.13491 -1.00375 1.01699 1.01703 -3.13499 -1.11424 -1.00471 1.12645 -3.13599 -3.12511 -1.05132 1.07678 -0.99968 1.07410 -3.08098 1.03306 3.10684 -1.04824 -1.18470 2.97818 0.90449 1.01386 -1.10644 3.10305 3.05305 0.93274 -1.14095 1.07857 -3.10614 -1.01230 -1.12173 0.97675 3.07059 3.09472 -1.08998 1.00386 -1.18984 0.90727 3.00985 1.01586 3.11297 -1.06763 3.08320 -1.10287 0.99971 -3.14115 -1.04359 1.04453 1.01436 3.11193 -1.08314 -1.01341 1.08416 -3.11091 -1.83924 1.28527 0.28798 -2.87069 2.34584 -0.81283 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00006 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00005 -0.00003 -0.00006 0.00002 0.00000 0.00005 0.00003 -0.00005 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00005 -0.00008 -0.00002 0.00001 0.00011 -0.00003 0.00000 0.00003 0.00006 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00010 -0.00005 0.00009 -0.00001 0.00004 -0.00003 -0.00008 -0.00002 0.00007 -0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00007 0.00011 0.00005 -0.00011 -0.00014 -0.00026 -0.00025 -0.00025 -0.00028 -0.00027 -0.00027 -0.00027 -0.00026 -0.00025 0.00006 0.00010 0.00011 0.00006 0.00010 0.00011 0.00006 0.00009 0.00011 -0.00006 -0.00009 -0.00004 -0.00005 -0.00009 -0.00004 -0.00007 -0.00010 -0.00005 0.00087 0.00081 0.00095 0.00087 0.00081 0.00095 0.00085 0.00079 0.00093 0.00020 0.00014 0.00015 0.00024 0.00018 0.00020 0.00019 0.00013 0.00014 -0.00035 -0.00039 -0.00044 -0.00037 -0.00041 -0.00046 -0.00036 -0.00040 -0.00046 -0.00053 -0.00051 -0.00052 -0.00055 -0.00053 -0.00054 -0.00051 -0.00049 -0.00050 -0.00031 -0.00031 -0.00028 -0.00029 -0.00029 -0.00026 -0.00031 -0.00031 -0.00028 0.00070 0.00068 0.00072 0.00070 0.00071 0.00068 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00011 0.00011 0.00001 0.00008 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00022 0.00025 0.00024 0.00024 0.00027 0.00026 0.00023 0.00026 0.00025 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 0.00028 0.00030 0.00025 0.00025 0.00027 0.00022 0.00027 0.00029 0.00024 -0.00014 -0.00008 -0.00011 -0.00021 -0.00015 -0.00018 -0.00015 -0.00009 -0.00013 0.00000 0.00000 0.00002 0.00006 0.00006 0.00008 0.00000 0.00000 0.00002 -0.00011 -0.00008 -0.00009 -0.00018 -0.00016 -0.00017 -0.00014 -0.00012 -0.00012 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 0.00018 0.00025 0.00015 0.00022 0.00017 0.00024 0.00017 -0.00007 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00008 -0.00002 -0.00009 0.00001 0.00000 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00006 -0.00006 0.00003 0.00008 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00007 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00003 -0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00016 0.00022 0.00016 -0.00010 -0.00006 -0.00022 -0.00022 -0.00021 -0.00026 -0.00026 -0.00025 -0.00025 -0.00025 -0.00024 0.00028 0.00035 0.00035 0.00030 0.00037 0.00037 0.00029 0.00036 0.00036 -0.00013 -0.00015 -0.00011 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 -0.00011 0.00114 0.00111 0.00119 0.00112 0.00109 0.00117 0.00112 0.00108 0.00117 0.00006 0.00007 0.00004 0.00003 0.00004 0.00001 0.00004 0.00005 0.00002 -0.00035 -0.00039 -0.00043 -0.00031 -0.00035 -0.00039 -0.00037 -0.00040 -0.00044 -0.00064 -0.00060 -0.00061 -0.00073 -0.00069 -0.00070 -0.00065 -0.00061 -0.00062 -0.00042 -0.00041 -0.00039 -0.00041 -0.00040 -0.00038 -0.00043 -0.00042 -0.00040 0.00088 0.00093 0.00087 0.00091 0.00089 0.00093 2.82468 2.64769 2.37127 2.92043 2.92323 2.09764 2.09762 2.92099 2.09758 2.09766 2.88859 2.09209 2.09240 2.95922 2.92184 2.92293 2.09763 2.91774 2.09615 2.09613 2.09066 2.08993 2.86787 2.08485 2.08975 2.08680 2.08994 2.08971 2.09077 2.08893 2.08899 2.08910 2.09085 2.09088 2.02660 1.96767 1.90534 1.90634 1.91328 1.91227 1.85554 1.97579 1.90875 1.90786 1.90636 1.90652 1.85465 1.95168 1.91707 1.91787 1.90596 1.90397 1.86520 1.95837 1.94864 1.83637 1.94547 1.88505 1.88396 1.97080 1.90557 1.90558 1.91177 1.91185 1.85464 1.86954 1.89082 1.89644 1.95987 1.96094 1.88430 1.97370 1.91100 1.89733 1.89872 1.88173 1.90004 1.93955 1.92621 1.94290 1.89112 1.87634 1.88568 1.93810 1.94641 1.92817 1.88016 1.87889 1.88976 2.13747 1.93882 2.20677 1.94590 1.93763 1.93742 1.88102 1.88106 1.87802 -3.06341 1.10189 -0.94107 -0.00504 3.12031 -3.13099 -1.00110 1.02274 1.02138 -3.13191 -1.10807 -1.00077 1.12913 -3.13022 -3.12101 1.04317 -1.00399 -0.99469 -3.11369 1.12234 1.03529 -1.08371 -3.13087 -3.13505 -1.00390 1.01688 1.01691 -3.13513 -1.11434 -1.00485 1.12630 -3.13610 -3.12396 -1.05022 1.07797 -0.99856 1.07519 -3.07981 1.03418 3.10792 -1.04707 -1.18464 2.97825 0.90453 1.01389 -1.10641 3.10306 3.05309 0.93279 -1.14093 1.07821 -3.10653 -1.01272 -1.12205 0.97640 3.07020 3.09436 -1.09038 1.00342 -1.19048 0.90667 3.00924 1.01513 3.11228 -1.06834 3.08256 -1.10347 0.99909 -3.14157 -1.04399 1.04414 1.01396 3.11153 -1.08352 -1.01384 1.08374 -3.11131 -1.83835 1.28620 0.28885 -2.86978 2.34673 -0.81190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.003649 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.599360e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 8 12 12 4 5 14 15 7 16 17 8 18 19 9 10 11 20 13 21 22 23 24 12 25 26 27 28 29 30 31 32 33 34 35 1.4947 1.4011 1.2548 1.5454 1.5469 1.11 1.11 1.5457 1.11 1.11 1.5286 1.1071 1.1073 1.5659 1.5462 1.5468 1.11 1.544 1.1092 1.1092 1.1063 1.106 1.5176 1.1033 1.1058 1.1043 1.1059 1.1058 1.1064 1.1054 1.1054 1.1055 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 14 3 3 3 7 7 16 3 3 3 8 8 18 9 9 9 10 10 11 4 4 4 13 13 21 1 1 1 5 5 23 6 6 6 12 12 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 2 7 7 7 33 33 34 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 13 13 13 13 13 13 12 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 13 21 22 21 22 22 5 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 33 34 35 34 35 35 116.114 112.7377 109.169 109.2253 109.6216 109.567 106.3147 113.204 109.3638 109.3119 109.2264 109.2362 106.263 111.8255 109.838 109.8858 109.2067 109.0847 106.8689 112.2118 111.6485 105.2162 111.4654 108.0022 107.943 112.9196 109.181 109.1812 109.5364 109.5416 106.2617 107.1153 108.3369 108.6615 112.2955 112.3518 107.9578 113.0872 109.4918 108.7075 108.7877 107.8153 108.8636 111.1293 110.3618 111.3203 108.3552 107.5023 108.0442 111.0416 111.5196 110.4764 107.7261 107.6554 108.2762 122.4635 111.0846 126.4445 111.4919 111.0175 111.0069 107.7742 107.777 107.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 6 6 25 25 26 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 5 23 24 2 9 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 13 21 22 13 21 22 13 21 22 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 1 -175.5295 63.121 -53.929 -0.2831 178.7838 -179.3802 -57.3461 58.6106 58.5358 -179.43 -63.4733 -57.3258 64.7084 -179.3349 -178.8369 59.7489 -57.5444 -57.0084 -178.4225 64.2841 59.3014 -62.1127 -179.406 -179.6173 -57.5109 58.2695 58.2718 -179.6218 -63.8414 -57.5658 64.5406 -179.6791 -179.0554 -60.2365 61.6947 -57.2774 61.5415 -176.5273 59.1899 178.0089 -60.06 -67.8782 170.6371 51.8235 58.0901 -63.3945 177.7919 174.9268 53.4422 -65.3715 61.7972 -177.9686 -58.0003 -64.2706 55.9635 175.9318 177.3147 -62.4512 57.5171 -68.1731 51.9827 172.4516 58.2044 178.3602 -61.1709 176.6546 -63.1896 57.2793 -179.9748 -59.793 59.8473 58.1187 178.3004 -62.0593 -58.0641 62.1176 -178.2421 -105.3805 73.6408 16.5 -164.4787 134.4069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306432 0.000000 3.757204 5.147096 0.000000 4.952525 6.596827 1.531261 0.000000 2.395388 4.213205 1.527912 2.557360 0.000000 3.243978 3.294870 6.841687 7.948131 5.463514 0.000000 6.280914 7.668524 2.558385 1.529256 3.925962 9.313905 0.000000 1.420944 2.715254 2.522087 3.902175 1.522986 4.511130 5.080320 0.000000 2.355193 2.433347 6.110022 7.284843 4.731602 1.536592 8.634807 3.679700 0.000000 4.000160 3.217811 7.357913 8.592909 6.156532 1.530852 9.835146 4.996213 2.534658 0.000000 3.126963 3.955445 6.248775 7.168751 4.873427 1.529883 8.564076 4.265142 2.512284 2.503371 0.000000 1.370491 1.223358 4.882668 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10.978414 5.914141 2.834220 1.105826 3.523205 3.552591 12.273060 8.367287 8.644472 9.948264 9.716012 7.481272 7.178299 2.501510 10.935381 11.147665 6.154058 5.767809 3.795088 2.547405 1.782366 1.789864 0.000000 3.042447 3.333564 5.793403 6.822029 4.597097 2.201227 8.108674 3.844567 2.902769 2.805376 1.106380 2.806073 9.232204 5.617549 6.434465 7.216289 6.508306 5.167476 4.116773 3.095853 7.986289 8.576423 4.707915 3.500218 3.321010 3.875155 2.656874 3.101330 3.841435 0.000000 3.237104 4.296866 6.223131 7.009174 4.808321 2.206532 8.453491 4.406719 2.780803 3.525175 1.105417 3.309616 9.400050 6.326049 6.909479 7.165427 6.618708 5.044123 4.209552 2.540960 8.533439 8.965783 5.291012 4.478502 2.604816 3.809560 3.855466 3.808467 4.381980 1.786269 0.000000 4.479678 4.728875 7.432308 8.327296 6.151382 2.193336 9.671351 5.514200 3.533454 2.819965 1.105437 4.106804 10.682093 7.310363 8.116226 8.639262 7.898924 6.574335 5.554613 2.486547 9.581891 10.203190 6.357105 5.272459 3.809046 4.356822 3.241450 2.586996 3.815022 1.785480 1.791745 0.000000 8.518001 9.973573 4.778267 3.538560 6.090882 11.663336 2.203802 7.323453 10.913027 12.447290 10.876137 9.754150 1.105505 4.936882 4.931748 3.820061 3.816457 6.273169 6.263468 12.469785 2.529266 2.528997 7.490330 7.493543 10.649794 11.687940 11.844556 13.095243 13.156354 10.148098 10.412337 11.637679 0.000000 7.695714 9.425649 4.284619 2.842488 5.306695 10.878846 2.198520 6.692462 10.033653 11.828483 10.153962 9.020144 1.106436 4.814251 4.475294 2.619054 3.160257 5.209645 5.484003 11.582488 3.108402 2.548381 6.881300 7.099440 9.622099 10.794787 11.352946 12.522319 12.495435 9.567827 9.559732 10.968148 1.786933 0.000000 7.698286 9.378525 4.280773 2.842753 5.309008 10.630797 2.198395 6.683972 10.018529 11.519662 9.701470 8.997653 1.106448 4.464975 4.809552 3.169502 2.613535 5.514725 5.195915 11.373916 2.547776 3.108348 7.094638 6.855578 9.681207 10.892596 11.010460 12.087394 12.305445 9.039580 9.153372 10.389404 1.786973 1.785729 0.000000 2.1646719 0.1970146 0.1900729 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6446 LenP2D= 20703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.28D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.630658847852 -581.777484652978 -0.146825805126 -581.910991084855 -0.133506431877 -580.868766046119 1.042225038736 -581.924484798689 -1.055718752570 -582.041974693176 -0.117489894487 -582.043878584707 -0.001903891532 -582.044133803255 -0.000255218548 -582.044157182441 -0.000023379185 -582.044213780567 -0.000056598126 -582.044213474250 0.000000306317 -582.044213946472 -0.000000472222 -582.044213977071 -0.000000030599 -582.044213986536 -0.000000009466 -582.044213986933 -0.000000000397 -582.044213986956 -0.000000000022 -582.044213986964 -0.000000000008 -582.044213987 17 5.798303276876e+02 -2.971909810930e+03 1.001918389658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699409. IVT= 111884 IEndB= 111884 NGot= 4160749568 MDV= 4044729760 LenX= 4044729760 LenY= 4044699043 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30314566e-01 -6.12352752e-01 -3.15270125e-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 8 8 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 0.007322418 -0.015952995 -0.013580923 -0.003737396 0.034117908 0.028155230 -0.000979921 -0.000472040 -0.000806583 0.004097014 0.003246887 0.001617880 0.002515317 -0.001904822 -0.001556464 -0.007506121 -0.000421737 0.008578791 0.002872981 -0.002826902 -0.001660794 -0.030956362 0.005034720 0.009737117 0.002866424 0.008340412 -0.009820220 0.007556372 -0.000353422 0.000322513 0.003001307 -0.009337047 -0.001371914 0.023855952 -0.026717201 -0.031194374 -0.005707512 0.001182707 0.001194050 0.000299556 0.001266753 0.008252251 -0.001258305 0.008092014 -0.001481810 -0.000854304 -0.001315832 -0.008031820 0.000336575 -0.007917950 0.001903451 -0.000250980 0.001028630 -0.007010393 0.001165595 -0.006493143 0.003037632 0.004881306 -0.001368099 -0.005346775 0.001604463 0.002164455 0.007858285 -0.000247838 0.007934270 -0.001713473 -0.000293850 0.008068260 0.001116009 0.000236413 0.003597860 0.007361482 -0.003544549 -0.005488199 -0.002107599 0.005308183 0.004829905 0.002108031 -0.004864992 0.003029831 0.002321794 0.003759520 -0.004828079 0.003464054 0.003423741 0.006346819 0.000532691 -0.004715659 0.003100900 0.002448661 -0.004553931 -0.002640972 -0.004684307 0.003323055 -0.005536224 0.003666983 -0.007788870 0.000676623 0.001718871 -0.001445797 -0.001573724 -0.007044184 0.000280196 -0.006910567 0.002015856 0.034117908 0.008513416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.054761495088 -582.054798973697 -0.000037478608 -582.054798478099 0.000000495597 -582.054799045992 -0.000000567893 -582.054799052559 -0.000000006567 -582.054799054659 -0.000000002100 -582.054799054774 -0.000000000115 -582.054799054790 -0.000000000016 -582.054799055 8 5.789863529013e+02 -2.939938292083e+03 9.865502484257e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699409. IVT= 111884 IEndB= 111884 NGot= 4160749568 MDV= 4044729760 LenX= 4044729760 LenY= 4044699043 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= 15225 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 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 -18.798107 -18.752267 -10.019826 -9.948254 -9.911278 -9.905747 -9.897062 -9.895659 -9.890398 -9.890281 -9.880811 -9.880359 -9.874500 -0.997846 -0.920319 -0.738435 -0.729853 -0.699100 -0.658813 -0.632315 -0.609440 -0.580494 -0.531731 -0.521401 -0.513855 -0.487063 -0.442672 -0.433816 -0.417220 -0.407225 -0.400386 -0.382664 -0.380984 -0.371802 -0.369567 -0.356145 -0.345244 -0.343695 -0.331586 -0.320455 -0.315174 -0.313416 -0.298431 -0.289859 -0.287463 -0.285669 -0.284119 -0.282232 -0.277132 -0.276586 -0.249816 -0.216618 -0.041310 0.053715 0.079017 0.086228 0.098267 0.100020 0.110447 0.113286 0.120488 0.131800 0.137863 0.140578 0.141747 0.145372 0.152531 0.155623 0.160696 0.162539 0.172672 0.176907 0.177592 0.184508 0.187563 0.191803 0.195442 0.203049 0.209513 0.211838 0.213680 0.219520 0.227335 0.236106 0.242363 0.248467 0.259532 0.260252 0.269727 0.277399 0.288050 0.301315 0.304478 0.312091 0.317136 0.321657 0.332958 0.338426 0.342342 0.345384 0.351150 0.363034 0.376011 0.382805 0.413645 0.419522 0.435110 0.439763 0.461940 0.469551 0.476556 0.483768 0.487662 0.493674 0.501544 0.503555 0.529093 0.557839 0.591765 0.655954 0.687254 0.729302 0.756484 0.795060 0.832671 0.846304 0.859734 0.879288 0.899958 0.929426 0.944919 0.960269 0.972749 0.988083 0.991864 0.994723 1.003122 1.024351 1.042090 1.063690 1.076426 1.082626 1.086680 1.103054 1.131817 1.137817 1.141279 1.144087 1.152082 1.166489 1.180194 1.187635 1.199071 1.230279 1.272629 1.312471 1.347991 1.387444 1.486725 1.681145 1.753605 22.399687 22.479326 22.540761 22.550215 22.598791 22.634107 22.637022 22.644912 22.660721 22.668844 22.677045 41.520851 41.549718 29.115619 29.117043 15.957171 15.958852 15.960643 15.955830 15.957205 15.958321 15.959327 15.957939 15.957726 15.957093 15.957043 2.484141 2.815189 1.390086 1.353230 1.424422 1.487974 1.470070 1.346719 1.535949 1.447430 1.309011 1.317272 1.657082 1.033381 1.187654 1.189731 1.352270 1.212435 1.112535 1.357325 1.125078 1.239330 1.250703 1.309886 1.343525 1.053685 1.122649 1.234886 1.303970 1.682967 1.127455 1.254834 1.191361 1.330082 1.516982 1.019998 1.477522 2.259101 2.395446 2.268708 2.001151 1.077022 0.941197 1.103917 1.228883 1.086926 1.096126 1.069545 1.283032 1.296956 1.175289 1.280186 1.141851 1.098401 0.969692 1.043079 1.154427 1.225454 1.202189 0.869676 1.258257 1.249451 1.172518 1.235348 1.351723 1.229943 1.243249 1.474072 1.484109 1.533124 1.423170 1.695177 1.375691 1.394663 1.511014 1.387053 1.255617 1.462840 1.081754 1.276171 1.546827 1.380966 1.391044 1.462497 1.589301 1.872772 1.617422 1.577437 1.580166 1.546216 1.987638 1.611879 2.674028 2.280958 2.435542 1.981890 2.226524 2.281168 1.936334 2.721006 1.656771 2.151670 2.754834 2.223083 1.778453 1.569906 1.919681 2.478864 2.238008 2.656779 2.438573 2.823641 3.040667 2.805460 2.859084 3.030191 2.990542 2.995563 3.135847 3.056805 2.956954 2.906417 2.670871 3.096540 2.807502 2.690622 2.665716 2.553581 2.577085 2.663709 2.703200 2.612913 2.688512 2.581580 2.582909 2.593515 2.660350 2.622984 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13244 0.85923 0.95413 0.89737 0.97921 1.21698 1.21108 0.15817 0.43103 0.42388 1.13253 0.85916 0.97561 0.85566 1.30682 1.03165 1.03881 0.44985 0.30025 0.29625 1.17430 0.81425 0.72321 0.61985 0.85593 0.89678 0.90076 0.05583 0.15933 0.16453 1.17432 0.81424 0.72524 0.61191 0.85788 0.89207 0.89996 0.04027 0.16151 0.17099 1.17427 0.81421 0.72460 0.61627 0.85538 0.90221 0.91122 0.05504 0.16117 0.17529 1.17438 0.81421 0.72743 0.55042 0.86801 0.84939 0.87343 0.07667 0.05485 0.06440 1.17431 0.81428 0.72446 0.60748 0.85355 0.89455 0.90131 0.05192 0.15888 0.17398 1.17444 0.81414 0.74734 0.62291 0.74742 0.92479 0.90410 0.02747 0.16097 0.16046 1.17426 0.81415 0.72599 0.66640 0.88291 0.90421 0.89473 0.12896 0.15859 0.15748 1.17425 0.81434 0.72475 0.69174 0.90625 0.90973 0.88974 0.21155 0.19047 0.18018 1.17426 0.81434 0.72516 0.69334 0.90169 0.88929 0.91242 0.18609 0.17733 0.21971 1.17469 0.81390 0.81012 0.25631 0.83565 0.78485 0.79964 0.04416 0.11088 0.11045 1.17426 0.81436 0.72497 0.68456 0.88687 0.90112 0.91128 0.17322 0.20248 0.22104 0.51309 0.29628 0.51310 0.29576 0.51332 0.29689 0.51333 0.29682 0.51205 0.27673 0.51202 0.27882 0.51701 0.27452 0.51400 0.29050 0.51400 0.29023 0.51301 0.26316 0.51261 0.26247 0.51061 0.25466 0.50830 0.26871 0.50827 0.24600 0.51090 0.28492 0.51133 0.27931 0.51077 0.27045 0.51090 0.26967 0.51100 0.27758 0.51125 0.27200 0.51086 0.27891 0.51086 0.27895 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 O O 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 -0.263533 -0.246578 -0.364780 -0.348417 -0.389670 -0.053179 -0.354711 -0.284023 -0.507688 -0.693024 -0.693637 0.259347 -0.694167 0.190628 0.191142 0.189786 0.189853 0.211216 0.209165 0.208464 0.195501 0.195768 0.223835 0.224919 0.234727 0.222989 0.245732 0.204179 0.209361 0.218775 0.219428 0.211424 0.216741 0.210231 0.210196 0.00000 -4.22165211e-01 -5.66543608e-01 -3.69431854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0730 -1.4400 -0.9390 2.0265 -77.3388 -85.7404 -82.7903 -6.1768 -4.5816 -3.4467 4.6177 -3.7839 -0.8338 -6.1768 -4.5816 -3.4467 51.2002 11.4781 -8.7532 0.9428 -4.5877 -16.5446 7.7320 4.1268 -8.2229 -6.2962 -7071.9055 -554.6616 -294.8387 -26.2552 -112.0747 18.4310 -13.0650 -50.1065 1.0009 -1292.5694 -1232.1166 -145.2276 -33.1010 -28.2394 7.2156 0 -582.0547991 4.272E-9 9.076E-6 3.4331631,-2.8132394,-0.6199236,-4.5923096,-3.4063096,-2.5625042 C01 [X(C11H22O2)] -0.4221652 -0.5665436 -0.3694319 @ 0.000050298 -0.000001163 -0.000008204 0.000010995 -0.000004358 -0.000017176 0.000005936 0.000002556 -0.000005209 -0.000002772 -0.000002883 0.000001498 -0.000005439 0.000000242 0.000000779 -0.000001257 -0.000004948 -0.000000124 0.000005346 0.000007940 0.000004092 -0.000025447 0.000018957 0.000015172 0.000021262 -0.000012530 -0.000002744 -0.000005408 0.000013410 0.000003576 -0.000002957 0.000005165 -0.000003960 -0.000044623 -0.000006665 0.000008827 -0.000003708 -0.000000060 -0.000005572 -0.000001091 0.000006922 -0.000000105 0.000002082 -0.000000166 -0.000007781 -0.000000093 -0.000001148 -0.000000357 -0.000000863 0.000001715 0.000003175 0.000006783 -0.000005571 -0.000001845 -0.000006216 -0.000001255 0.000002820 0.000000136 -0.000006017 0.000003495 -0.000001254 0.000006639 -0.000002082 0.000000733 0.000001248 -0.000007254 -0.000004618 -0.000003619 -0.000004789 0.000003546 -0.000003578 -0.000007613 0.000000079 -0.000003554 0.000000322 0.000002045 -0.000003486 -0.000003918 -0.000002215 -0.000002794 -0.000002118 0.000000387 0.000003086 0.000005794 0.000004306 -0.000005737 -0.000003733 -0.000001533 -0.000000513 0.000011633 -0.000002267 -0.000002706 0.000009119 -0.000000922 -0.000003133 0.000008427 -0.000000687 0.000003481 0.000001126 -0.000001226 0.000001222 0.000001377 0.000000662 0.000003302 0.000003351 164.11649999999997 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000061455 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000061455-Freq.chk nprocshared=8 mem=31GB #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 000061455 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 16 16 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 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 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 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 (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| 0.000084 0.000020 0.029991 0.010851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.706364e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.3468678900 174 400 174 52 52 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 35 35 35 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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329220 0.000000 3.830731 5.217479 0.000000 5.006505 6.662584 1.545419 0.000000 2.432142 4.240266 1.546912 2.574737 0.000000 3.424914 3.248450 7.064923 8.173764 5.680656 0.000000 6.364918 7.770798 2.580693 1.545724 3.960143 9.550292 0.000000 1.494661 2.747227 2.547093 3.930288 1.528576 4.709044 5.127768 0.000000 2.407504 2.477931 6.234504 7.387814 4.822720 1.565948 8.769224 3.793661 0.000000 4.328456 3.251465 7.784601 9.035569 6.557656 1.546169 10.297842 5.362182 2.583299 0.000000 3.388490 3.804855 6.522660 7.478596 5.185332 1.546756 8.851560 4.494086 2.575220 2.556056 0.000000 1.401133 1.254841 4.992555 6.291778 3.733849 2.572736 7.569035 2.457796 1.517573 3.167149 3.058745 0.000000 7.581487 9.172226 3.959141 2.575270 5.149976 10.705719 1.543989 6.469310 9.957594 11.558076 9.911029 8.861035 0.000000 4.142358 5.182240 1.110020 2.178765 2.185934 7.116353 2.812052 2.771456 6.463503 7.668404 6.483493 5.139621 4.247272 0.000000 4.142457 5.261973 1.110014 2.179492 2.185225 7.486517 2.803446 2.788745 6.492913 8.124975 7.147657 5.180281 4.245963 1.776661 0.000000 5.114168 6.953804 2.181268 1.109991 2.797629 8.343486 2.179755 4.224639 7.431670 9.326411 7.742954 6.455664 2.804640 3.095276 2.539883 0.000000 5.123162 6.897764 2.180628 1.110033 2.806808 8.023639 2.179914 4.218166 7.416060 8.939542 7.146202 6.430487 2.799258 2.529892 3.095344 1.776051 0.000000 2.638219 4.664381 2.186532 2.823214 1.107084 5.918576 4.259633 2.162316 4.880519 6.944123 5.564578 3.989413 5.286514 3.102133 2.534487 2.590696 3.159160 0.000000 2.652436 4.599241 2.187272 2.806703 1.107251 5.454962 4.255370 2.160866 4.854723 6.421738 4.688143 3.955847 5.270725 2.550597 3.102323 3.116978 2.582416 1.778501 0.000000 4.238132 4.233809 7.936396 8.959983 6.486013 1.110019 10.389368 5.625070 2.144009 2.164168 2.163901 3.476948 11.477225 8.067649 8.366434 9.038717 8.774904 6.592704 6.217879 0.000000 6.555316 7.742426 2.803967 2.178607 4.248979 9.588975 1.109237 5.238819 8.932221 10.209633 8.825555 7.663991 2.181685 2.578299 3.117327 3.093677 2.536070 4.792663 4.455487 10.491215 0.000000 6.552615 7.799191 2.809911 2.178601 4.246424 9.861936 1.109226 5.249756 8.949404 10.554986 9.318083 7.690452 2.181743 3.141386 2.575402 2.531137 3.093797 4.440907 4.786766 10.716000 1.774788 0.000000 2.120956 2.750334 2.831638 4.277951 2.200840 5.256957 5.306598 1.106338 4.138308 5.775303 5.310365 2.745879 6.713015 3.142589 2.618534 4.478845 4.806056 2.543341 3.101829 6.155442 5.471680 5.193905 0.000000 2.124857 2.633819 2.843838 4.274387 2.201246 4.708910 5.315144 1.105957 4.091432 5.118820 4.360206 2.684382 6.709761 2.613846 3.188829 4.808103 4.450221 3.102534 2.532674 5.731627 5.191991 5.508162 1.789305 0.000000 2.414833 3.316210 6.130683 7.114765 4.627115 2.195975 8.571226 3.903756 1.103257 3.523021 2.843017 2.144445 9.646022 6.514902 6.437068 7.022030 7.105642 4.479361 4.597312 2.419574 8.849854 8.785964 4.314336 4.419246 0.000000 3.211413 2.726383 6.974709 8.185928 5.620956 2.187676 9.527133 4.489134 1.105845 2.751070 3.518479 2.133731 10.755515 7.232085 7.089276 8.180678 8.313790 5.599097 5.794347 2.490404 9.714556 9.605726 4.594221 4.817292 1.796937 0.000000 4.048522 2.603008 7.195082 8.522758 6.113107 2.200243 9.688081 4.819961 2.860717 1.104294 2.854315 2.873134 11.011077 6.971046 7.496761 8.909091 8.477586 6.629844 6.050299 3.095091 9.521284 9.913132 5.189458 4.411389 3.891291 3.105664 0.000000 5.213491 4.251199 8.535623 9.731362 7.328332 2.191739 10.985870 6.215067 3.542108 1.105946 2.776933 4.165470 12.206874 8.343423 8.961799 10.073235 9.535719 7.770865 7.064961 2.519572 10.837725 11.318109 6.721939 5.873838 4.360385 3.769690 1.792142 0.000000 4.850641 3.522465 8.421113 9.721515 7.190160 2.203813 10.978414 5.914140 2.834220 1.105826 3.523205 3.552591 12.273061 8.367287 8.644472 9.948264 9.716012 7.481272 7.178299 2.501509 10.935381 11.147665 6.154058 5.767808 3.795089 2.547405 1.782366 1.789863 0.000000 3.042448 3.333565 5.793403 6.822029 4.597097 2.201227 8.108674 3.844567 2.902770 2.805376 1.106380 2.806073 9.232204 5.617550 6.434465 7.216290 6.508305 5.167476 4.116773 3.095854 7.986290 8.576424 4.707916 3.500218 3.321010 3.875155 2.656874 3.101330 3.841435 0.000000 3.237104 4.296866 6.223131 7.009174 4.808320 2.206532 8.453491 4.406719 2.780802 3.525174 1.105416 3.309615 9.400051 6.326050 6.909479 7.165427 6.618708 5.044123 4.209552 2.540960 8.533439 8.965783 5.291012 4.478502 2.604815 3.809560 3.855465 3.808466 4.381979 1.786268 0.000000 4.479679 4.728876 7.432309 8.327297 6.151382 2.193337 9.671352 5.514201 3.533455 2.819965 1.105438 4.106804 10.682094 7.310364 8.116227 8.639263 7.898924 6.574336 5.554613 2.486547 9.581892 10.203191 6.357106 5.272460 3.809046 4.356822 3.241450 2.586997 3.815021 1.785480 1.791746 0.000000 8.518001 9.973573 4.778266 3.538560 6.090882 11.663336 2.203802 7.323452 10.913027 12.447290 10.876137 9.754150 1.105504 4.936881 4.931748 3.820061 3.816458 6.273168 6.263467 12.469785 2.529265 2.528996 7.490329 7.493543 10.649794 11.687940 11.844556 13.095243 13.156353 10.148098 10.412337 11.637679 0.000000 7.695713 9.425649 4.284619 2.842488 5.306696 10.878846 2.198520 6.692463 10.033654 11.828483 10.153962 9.020144 1.106436 4.814251 4.475294 2.619054 3.160258 5.209645 5.484002 11.582488 3.108403 2.548381 6.881300 7.099441 9.622099 10.794788 11.352946 12.522319 12.495435 9.567828 9.559733 10.968149 1.786932 0.000000 7.698286 9.378525 4.280774 2.842754 5.309009 10.630797 2.198396 6.683972 10.018529 11.519662 9.701470 8.997653 1.106448 4.464975 4.809553 3.169503 2.613536 5.514725 5.195915 11.373916 2.547777 3.108348 7.094639 6.855579 9.681207 10.892597 11.010460 12.087395 12.305445 9.039581 9.153373 10.389404 1.786974 1.785729 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,7,4,3,5,8,9,6,12,2,1/E:(2,3)/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s1s5;s6;s6;s6;s1s2s9;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1646715 0.1970146 0.1900729 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= 7503 NPrTT= 36924 LenC2= 6446 LenP2D= 20703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.28D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.661393854153 -581.795593008841 -0.134199154688 -581.877250444323 -0.081657435482 -581.181328001100 0.695922443223 -581.991506427150 -0.810178426050 -582.040336884284 -0.048830457134 -582.054069390011 -0.013732505727 -582.054653401673 -0.000584011662 -582.054688228060 -0.000034826387 -582.054794221869 -0.000105993809 -582.054794226847 -0.000000004978 -582.054794374911 -0.000000148063 -582.054794399708 -0.000000024797 -582.054794421646 -0.000000021938 -582.054794422986 -0.000000001340 -582.054794423011 -0.000000000025 -582.054794423008 0.000000000003 -582.054794423 17 5.789864183867e+02 -2.939938387551e+03 9.865503068511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699705. IVT= 112180 IEndB= 112180 NGot= 4160749568 MDV= 4044729464 LenX= 4044729464 LenY= 4044698747 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597717. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.23D+02 3.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.98D+01 1.43D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 5.39D-02 2.33D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.02D-05 2.24D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 4.61D-10 2.83D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 3.71D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 463 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.701 -1.927 112.736 -0.685 3.536 106.313 204.623 -5.251 191.142 -4.207 16.932 185.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.800S Sat Jun 3 09:23:56 2017 -18.79810 -18.75226 -10.01982 -9.94825 -9.91128 -9.90574 -9.89706 -9.89566 -9.89040 -9.89028 -9.88081 -9.88036 -9.87450 -0.99784 -0.92032 -0.73843 -0.72985 -0.69910 -0.65881 -0.63231 -0.60944 -0.58049 -0.53173 -0.52140 -0.51385 -0.48706 -0.44267 -0.43381 -0.41722 -0.40722 -0.40038 -0.38266 -0.38098 -0.37180 -0.36957 -0.35615 -0.34524 -0.34369 -0.33159 -0.32046 -0.31517 -0.31342 -0.29843 -0.28986 -0.28746 -0.28567 -0.28412 -0.28223 -0.27713 -0.27659 -0.24981 -0.21662 -0.04131 0.05372 0.07902 0.08623 0.09827 0.10002 0.11045 0.11329 0.12049 0.13180 0.13786 0.14058 0.14175 0.14537 0.15253 0.15562 0.16070 0.16254 0.17267 0.17691 0.17759 0.18451 0.18756 0.19180 0.19544 0.20305 0.20951 0.21184 0.21368 0.21952 0.22734 0.23611 0.24236 0.24847 0.25954 0.26025 0.26973 0.27740 0.28805 0.30132 0.30448 0.31209 0.31714 0.32165 0.33297 0.33844 0.34235 0.34539 0.35116 0.36303 0.37602 0.38281 0.41365 0.41952 0.43511 0.43977 0.46195 0.46956 0.47656 0.48377 0.48766 0.49368 0.50155 0.50356 0.52910 0.55784 0.59177 0.65596 0.68726 0.72931 0.75649 0.79506 0.83267 0.84630 0.85974 0.87930 0.89996 0.92943 0.94492 0.96026 0.97275 0.98808 0.99186 0.99472 1.00312 1.02436 1.04209 1.06369 1.07643 1.08262 1.08668 1.10305 1.13182 1.13782 1.14128 1.14409 1.15208 1.16649 1.18019 1.18763 1.19907 1.23028 1.27263 1.31247 1.34799 1.38745 1.48672 1.68114 1.75361 22.39969 22.47933 22.54077 22.55022 22.59879 22.63411 22.63702 22.64492 22.66072 22.66885 22.67705 41.52085 41.54972 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 O O 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 -0.263557 -0.246606 -0.364795 -0.348434 -0.389720 -0.052933 -0.354731 -0.283988 -0.507747 -0.693059 -0.693735 0.259427 -0.694172 0.190636 0.191154 0.189794 0.189863 0.211230 0.209178 0.208407 0.195509 0.195776 0.223826 0.224907 0.234712 0.222986 0.245731 0.204169 0.209350 0.218776 0.219439 0.211431 0.216743 0.210235 0.210199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.263557 -0.246606 0.016994 0.031223 0.030687 0.155474 0.036555 0.164745 -0.050049 -0.033809 -0.044089 0.259427 -0.056995 0.00000 -4.21459768e-01 5.81683252e-01 3.46083985e-01 1.63700789e+02 -1.92716466e+00 1.12736100e+02 -6.85093826e-01 3.53553301e+00 1.06313285e+02 -5.8614 -2.1669 -0.0007 -0.0007 -0.0003 12.3360 22.5604 33.2713 42.0166 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 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 21.6000 33.1884 41.6434 45.0177 67.9358 80.8548 102.6909 132.9442 137.6371 158.3211 200.5988 203.8328 215.7700 230.9706 232.4141 271.7863 330.6011 356.7620 407.8769 420.8698 456.8967 488.4193 584.9816 725.6534 732.7703 745.3959 785.9190 795.8270 835.5695 882.9238 888.0937 900.7937 921.8007 937.5076 964.5528 968.8327 986.7086 1010.8663 1049.8067 1062.8680 1072.1536 1085.3245 1103.7770 1126.6556 1148.9740 1168.8574 1189.6116 1196.0101 1237.4952 1242.9947 1245.8884 1269.1107 1274.7894 1290.2410 1293.4942 1293.7345 1327.8897 1338.9165 1349.4465 1356.4880 1374.0988 1382.8992 1389.2583 1400.2305 1451.8404 1463.5300 1464.3006 1465.4578 1469.9846 1470.7523 1477.0757 1477.2810 1481.7297 1484.8992 1486.5038 1489.7092 1630.5082 2954.3962 2959.2202 2969.0005 2970.9785 2972.6576 2974.1959 2979.3941 2988.7940 2991.4227 2999.1381 3008.0536 3013.3453 3030.4332 3044.4211 3068.1821 3069.1510 3069.2493 3071.9913 3073.2408 3076.7195 3083.9190 3085.6503 3.6851 2.5415 2.2208 3.2456 3.3928 2.4938 1.9035 2.9655 2.2217 2.9751 1.6104 2.0165 1.8456 1.2393 1.3206 3.7535 2.9365 2.1660 2.2620 3.2772 2.9503 2.8705 4.7871 1.0664 4.5105 1.0939 3.3295 1.1709 4.6131 1.2026 1.9551 1.6906 1.4788 2.1125 1.7468 2.3535 1.1483 3.8517 3.0718 2.1846 2.4847 2.0730 1.4963 2.7896 1.4722 2.5388 2.1935 1.5198 1.2829 1.2927 1.2728 1.5233 1.1140 1.0958 1.1190 1.2858 1.5182 1.3768 1.4078 1.6274 1.5632 1.2134 1.2171 1.2174 1.1007 1.0728 1.0429 1.0723 1.0743 1.0610 1.0723 1.0438 1.0472 1.0778 1.0548 1.0939 9.6976 1.0587 1.0590 1.0590 1.0778 1.0365 1.0370 1.0392 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