Gaussian 09 GINC-KIMIK2028 CBGUSER 000299034 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1570.inp" -scrdir="/scratch/" chk=000299034.chk nprocshared=4 mem=7GB #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 000299034 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 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 14 13 14 14 15 16 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 12 27 13 28 13 29 30 31 32 33 34 35 1.6597 1.4225 1.3746 1.3555 1.4792 1.4815 1.5317 1.5411 1.5421 1.5412 1.4071 1.4042 1.094 1.0955 1.0958 1.0952 1.095 1.0952 1.0953 1.0952 1.0952 1.3957 1.091 1.3978 1.0905 1.3959 1.0876 1.3945 1.087 1.1035 1.1082 1.1035 1.1083 1.1082 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 14 15 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 116.6215 122.9385 119.4274 117.6257 107.3949 110.5355 111.6019 109.8887 109.5233 107.8954 119.8173 121.1541 118.9741 111.4689 111.5299 111.3383 107.6154 107.6632 107.0 112.0133 111.1675 111.2338 106.9677 107.6801 107.5477 111.0528 111.9698 111.3668 106.8997 107.4004 107.9179 121.2696 119.8948 118.8337 121.1437 120.2956 118.5575 117.5728 121.5678 120.8521 117.7006 121.5729 120.7245 119.3497 117.0021 123.3233 122.5252 125.8931 111.5816 110.6755 111.0179 110.5655 107.7541 109.003 107.7221 110.6119 110.7264 110.983 107.1118 108.6362 108.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 9 9 28 28 10 10 29 29 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 1 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 2 12 2 12 2 11 2 11 -81.6071 104.72 -1.3961 178.6814 -179.7538 0.1655 -0.8343 179.085 117.4479 -2.1659 -121.6675 -61.4899 178.8963 59.3947 59.2894 -59.2938 179.9471 -121.7342 119.6827 -1.0764 81.9943 -95.2937 -37.8762 144.8358 -157.9587 24.7534 -179.9775 -59.6636 59.779 -59.6958 60.6181 -179.9392 58.6623 178.9762 -61.5812 64.0132 -176.3757 -56.553 -54.3466 65.2645 -174.9127 -173.7051 -54.094 65.7287 177.3101 -63.2729 57.6615 -63.9029 55.5141 176.4484 55.6871 175.1041 -63.9615 -178.5189 0.9832 -1.1718 178.3303 178.3261 -1.004 1.0157 -178.3144 0.2546 179.2774 -179.2527 -0.2298 0.0449 -179.4387 179.3864 -0.0972 -172.3766 0.8749 8.5932 -178.1553 172.3753 -1.0233 -8.1364 178.4649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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= 9591 NPrTT= 47363 LenC2= 8427 LenP2D= 26918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.88D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00216 0.00231 0.00269 0.00366 0.00557 0.00624 0.01031 0.01622 0.01690 0.02049 0.02088 0.02110 0.02121 0.02130 0.02140 0.02154 0.02174 0.02338 0.04805 0.05218 0.05285 0.05355 0.05475 0.05508 0.05553 0.05677 0.05738 0.05923 0.07283 0.07352 0.07409 0.07431 0.13569 0.15238 0.15485 0.15563 0.15876 0.15950 0.15989 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16020 0.16053 0.16077 0.16089 0.16126 0.16203 0.16866 0.21790 0.22609 0.23396 0.24209 0.24942 0.25001 0.25659 0.26730 0.27727 0.28065 0.28459 0.29510 0.30079 0.32143 0.32776 0.32787 0.32894 0.33310 0.33419 0.33717 0.34153 0.34184 0.34205 0.34223 0.34234 0.34242 0.34288 0.34354 0.34369 0.34550 0.34757 0.34879 0.34980 0.35175 0.35294 0.40116 0.41758 0.41862 0.42617 0.44939 0.45855 0.46246 0.46639 0.53552 0.57011 RFO step: Lambda=-5.54065500D-08. 1 2 3 0.00171278 0.00000310 0.00000000 0.00000131 0.00000011 0.00000011 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 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 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 3.22741 2.69979 2.67074 2.59118 2.79278 2.78898 2.92427 2.94622 2.94558 2.92916 2.69023 2.67931 2.09094 2.08742 2.08864 2.08762 2.09067 2.08913 2.08883 2.08954 2.08978 2.66116 2.07091 2.67245 2.06650 2.66390 2.06605 2.65360 2.06806 2.09111 2.07269 2.09023 2.08647 2.08748 2.08300 2.12072 2.16252 2.07281 2.04761 1.90529 1.91042 1.96160 1.90769 1.88923 1.88893 2.09002 2.14361 2.04955 1.92443 1.94946 1.93340 1.88329 1.89105 1.88024 1.95036 1.92328 1.93422 1.88206 1.88187 1.89001 1.91165 1.95059 1.95055 1.87720 1.87821 1.89279 2.12890 2.09123 2.06306 2.12009 2.09827 2.06482 2.07313 2.11217 2.09782 2.08163 2.11635 2.08521 2.12052 2.04527 2.11306 2.18067 2.18150 1.92072 1.92400 1.91462 1.91927 1.90344 1.89676 1.90548 1.93050 1.93368 1.89400 1.87491 1.91615 1.91467 -1.07054 2.17008 -0.15160 3.01488 -3.13280 -0.01611 -0.01619 3.10050 2.04573 -0.05058 -2.14646 -1.07121 3.11566 1.01978 1.01833 -1.05883 3.12129 -2.14660 2.05942 -0.04364 1.05520 -2.08141 -1.03222 2.11436 -3.13166 0.01492 -3.13276 -1.03886 1.05724 -1.04365 1.05024 -3.13684 1.01014 3.10403 -1.08305 1.03135 3.12352 -1.06799 -1.05460 1.03757 3.12925 -3.10857 -1.01640 1.07527 3.14009 -1.06458 1.06034 -1.03749 1.04102 -3.11724 1.02828 3.10679 -1.05147 -3.13619 0.00384 0.00068 3.14070 3.13198 -0.00526 -0.00473 3.14121 0.00480 3.13455 -3.13525 -0.00549 0.00320 -3.13629 3.14053 0.00104 -3.04517 -0.00642 0.10816 -3.13628 3.04555 0.00252 -0.09811 -3.14113 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00001 0.00013 -0.00003 0.00000 0.00001 0.00001 0.00004 -0.00006 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 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0.00006 -0.00001 0.00005 -0.00010 -0.00004 0.00000 -0.00003 -0.00002 -0.00004 0.00010 0.00003 0.00004 -0.00003 0.00004 0.00001 0.00006 0.00004 -0.00009 -0.00006 -0.00001 0.00002 -0.00004 0.00006 0.00007 0.00005 -0.00001 -0.00002 0.00007 -0.00010 0.00006 -0.00006 0.00000 -0.00007 0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00013 0.00007 0.00017 0.00002 -0.00020 0.00005 0.00005 -0.00007 0.00017 -0.00021 0.00003 -0.00002 0.00005 0.00017 -0.00012 -0.00007 -0.00004 -0.00001 -0.00003 0.00007 -0.00009 0.00008 -0.00002 -0.00011 0.00001 -0.00001 0.00000 0.00008 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00006 0.00014 -0.00017 0.00002 0.00005 -0.00008 0.00002 0.00010 0.00005 -0.00014 -0.00007 -0.00004 0.00009 -0.00002 0.00007 0.00003 -0.00004 -0.00002 -0.00003 0.00112 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0.00013 -0.00003 -0.00005 0.00007 -0.00009 0.00002 0.00001 0.00008 0.00007 -0.00009 -0.00004 -0.00004 0.00001 0.00003 0.00003 -0.00005 0.00000 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00011 -0.00015 0.00003 0.00000 0.00002 -0.00003 0.00022 0.00003 -0.00024 -0.00017 0.00002 0.00014 -0.00005 0.00007 0.00004 -0.00003 0.00000 -0.00004 0.00324 0.00331 -0.00261 -0.00219 0.00063 0.00021 -0.00076 -0.00118 -0.00479 -0.00474 -0.00478 -0.00342 -0.00337 -0.00341 0.00017 0.00019 0.00016 -0.00113 -0.00111 -0.00113 0.00005 0.00009 -0.00020 -0.00016 -0.00003 0.00001 0.00007 0.00002 0.00007 0.00025 0.00020 0.00026 0.00025 0.00020 0.00026 0.00005 0.00002 0.00002 -0.00019 -0.00022 -0.00023 -0.00020 -0.00024 -0.00024 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 0.00004 0.00003 0.00004 -0.00013 -0.00020 -0.00018 -0.00024 0.00016 0.00016 0.00020 0.00020 0.00004 -0.00004 0.00011 0.00002 -0.00010 0.00000 -0.00010 -0.00001 0.00015 0.00007 0.00024 0.00015 -0.00011 -0.00004 -0.00020 -0.00013 3.22728 2.69985 2.67094 2.59121 2.79277 2.78897 2.92434 2.94616 2.94557 2.92907 2.69029 2.67922 2.09096 2.08743 2.08866 2.08761 2.09069 2.08913 2.08885 2.08955 2.08979 2.66111 2.07088 2.67250 2.06651 2.66397 2.06605 2.65354 2.06805 2.09117 2.07269 2.09017 2.08647 2.08751 2.08300 2.12064 2.16256 2.07270 2.04764 1.90542 1.91044 1.96141 1.90782 1.88920 1.88889 2.09008 2.14352 2.04957 1.92444 1.94954 1.93347 1.88320 1.89100 1.88021 1.95038 1.92331 1.93426 1.88201 1.88187 1.88997 1.91161 1.95058 1.95057 1.87722 1.87822 1.89279 2.12888 2.09119 2.06311 2.12010 2.09828 2.06480 2.07312 2.11221 2.09780 2.08160 2.11635 2.08524 2.12063 2.04512 2.11309 2.18067 2.18152 1.92069 1.92421 1.91465 1.91904 1.90327 1.89678 1.90562 1.93046 1.93375 1.89404 1.87488 1.91615 1.91463 -1.06730 2.17339 -0.15421 3.01268 -3.13217 -0.01590 -0.01694 3.09933 2.04094 -0.05532 -2.15124 -1.07463 3.11229 1.01637 1.01850 -1.05865 3.12145 -2.14773 2.05832 -0.04478 1.05525 -2.08131 -1.03242 2.11420 -3.13169 0.01493 -3.13269 -1.03884 1.05732 -1.04340 1.05045 -3.13658 1.01039 3.10423 -1.08279 1.03140 3.12354 -1.06798 -1.05479 1.03734 3.12902 -3.10878 -1.01664 1.07503 3.14001 -1.06467 1.06026 -1.03756 1.04094 -3.11731 1.02831 3.10682 -1.05144 -3.13632 0.00363 0.00050 3.14046 3.13214 -0.00510 -0.00453 3.14142 0.00484 3.13451 -3.13514 -0.00547 0.00310 -3.13629 3.14043 0.00104 -3.04501 -0.00635 0.10840 -3.13613 3.04544 0.00248 -0.09831 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.005877 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 14 13 14 14 15 16 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 12 27 13 28 13 29 30 31 32 33 34 35 1.7079 1.4287 1.4133 1.3712 1.4779 1.4759 1.5475 1.5591 1.5587 1.55 1.4236 1.4178 1.1065 1.1046 1.1053 1.1047 1.1063 1.1055 1.1054 1.1057 1.1059 1.4082 1.0959 1.4142 1.0935 1.4097 1.0933 1.4042 1.0944 1.1066 1.0968 1.1061 1.1041 1.1046 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 14 15 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 121.5085 123.9032 118.763 117.3191 109.1654 109.4588 112.3916 109.3025 108.2448 108.2279 119.7491 122.8199 117.4304 110.2617 111.6957 110.7754 107.9045 108.349 107.73 111.7476 110.1959 110.8229 107.8342 107.823 108.2895 109.5293 111.7606 111.7586 107.5556 107.6134 108.4489 121.9769 119.8186 118.2044 121.4721 120.222 118.3054 118.7816 121.0185 120.1964 119.2685 121.2578 119.4737 121.4967 117.1852 121.0692 124.9431 124.9909 110.0493 110.2369 109.6997 109.9663 109.0592 108.6765 109.176 110.6096 110.7916 108.5185 107.4247 109.7874 109.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 9 9 28 28 10 10 29 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 1 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 2 12 2 12 2 11 2 -61.3372 124.3362 -8.6862 172.7397 -179.4961 -0.9228 -0.9275 177.6458 117.2118 -2.8982 -122.983 -61.3759 178.5141 58.4293 58.3462 -60.6665 178.8365 -122.991 117.9963 -2.5006 60.4583 -119.2558 -59.1421 121.1439 -179.4311 0.8548 -179.4937 -59.5224 60.5756 -59.7968 60.1745 -179.7275 57.8766 177.8479 -62.0541 59.0917 178.9643 -61.1914 -60.4242 59.4483 179.2926 -178.1082 -58.2357 61.6086 179.914 -60.996 60.7531 -59.4437 59.6463 -178.6045 58.9159 178.0059 -60.245 -179.6904 0.2198 0.0389 179.9491 179.4495 -0.3015 -0.2708 179.9781 0.2748 179.5967 -179.6368 -0.3148 0.1835 -179.696 179.9391 0.0597 -174.4752 -0.3679 6.1971 -179.6956 174.497 0.1446 -5.6214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664021 0.000000 2.688797 2.257752 0.000000 6.297187 5.719818 7.827934 0.000000 4.943414 4.188228 6.307904 1.531738 0.000000 6.299276 6.367350 8.265218 1.541137 2.476441 0.000000 7.168726 6.412555 8.537945 1.542096 2.526156 2.523917 0.000000 7.268457 6.447107 8.608140 1.541179 2.541584 2.517509 2.492767 0.000000 4.370208 3.689467 5.687680 2.543555 1.407128 3.225031 2.911811 3.823631 0.000000 4.629417 3.672117 5.766776 2.558005 1.404184 3.365325 3.768537 2.890290 2.421987 0.000000 3.341528 2.432828 4.339947 3.837952 2.442722 4.454438 4.268676 4.958927 1.395720 2.812139 0.000000 3.673510 2.402007 4.440728 3.848142 2.440445 4.558012 4.902716 4.271555 2.809032 1.397791 2.456030 0.000000 2.907311 1.422522 3.565676 4.303827 2.772462 4.965146 5.058992 5.094068 2.387510 2.389725 1.395902 1.394535 0.000000 1.659651 1.374557 1.355494 6.541635 5.038711 6.919236 7.306057 7.376121 4.447439 4.560252 3.157018 3.311689 2.380195 0.000000 4.062164 2.665627 1.479165 8.362505 6.834335 9.027777 8.968352 9.012028 6.257657 6.231448 4.915762 4.879085 4.085421 2.491120 0.000000 3.056956 3.646935 1.481539 8.955492 7.470378 9.207493 9.707865 9.796009 6.813616 6.954884 5.493339 5.666052 4.827339 2.450649 2.532825 0.000000 7.363519 7.447600 9.359064 2.192308 3.450648 1.094041 2.780544 2.764620 4.204131 4.324733 5.491345 5.585497 6.038583 8.012936 10.110792 10.293261 0.000000 5.888271 6.225294 7.986436 2.194201 2.726843 1.095535 2.789499 3.485908 2.979115 3.783302 4.145933 4.763918 4.876051 6.641154 8.841658 8.840736 1.767075 0.000000 5.957429 6.232624 8.021368 2.191997 2.725037 1.095791 3.489764 2.786962 3.622916 3.176039 4.642005 4.296213 4.884589 6.677785 8.854631 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4.501791 2.617041 4.572062 4.794184 3.465665 5.726107 5.753561 4.952424 3.906825 2.191741 3.434567 1.094372 2.163728 3.711335 4.695146 5.868974 6.696251 6.044226 5.476888 6.068658 6.720932 5.530529 6.054795 4.684113 4.698385 5.002410 2.500732 4.331001 0.000000 4.723545 3.409436 2.130718 9.128531 7.592058 9.888922 9.731239 9.709434 7.133908 6.803991 5.822886 5.400861 4.807151 3.216670 1.106567 2.816790 10.969644 9.768664 9.708660 9.601101 10.826743 9.436853 10.805502 9.566743 9.443301 7.963645 7.419311 5.772792 4.982300 0.000000 4.322688 2.176693 2.116590 7.655966 6.142061 8.526287 8.106890 8.314008 5.652070 5.472994 4.391035 4.147273 3.457311 2.615144 1.096821 3.445025 9.581746 8.395344 8.493504 7.952670 9.207800 7.761006 9.387575 8.320647 8.011109 6.465986 6.175161 4.403953 3.951098 1.794481 0.000000 4.746417 3.478738 2.126961 9.079949 7.563888 9.818372 9.448005 9.890365 6.832539 7.067623 5.472326 5.758010 4.825411 3.245113 1.106103 2.790778 10.889337 9.531310 9.801034 9.134434 10.553635 9.160062 10.945260 9.920193 9.655294 7.482622 7.855178 5.141727 5.654615 1.797734 1.795405 0.000000 2.943941 4.054707 2.131764 9.191692 7.731210 9.408438 9.824123 10.191611 6.776837 7.493827 5.427965 6.298375 5.142193 2.753399 3.276515 1.104114 10.497136 8.932768 9.183475 9.380222 10.872274 9.911872 11.194933 10.044056 10.314340 7.235412 8.399239 4.830766 6.424960 3.783936 4.107831 3.322912 0.000000 2.992878 4.042795 2.134442 9.322251 7.837532 9.572639 10.171302 10.099622 7.155158 7.321550 5.848664 6.042444 5.190011 2.772142 3.247610 1.104649 10.671919 9.274262 9.180466 9.906797 11.214809 10.235630 11.143698 9.782872 10.192719 7.805794 8.069299 5.557336 5.904355 3.285894 4.100139 3.729702 1.780386 0.000000 4.156177 4.382764 2.103942 10.054913 8.526067 10.482518 10.688381 10.890445 7.744798 8.033495 6.347946 6.690956 5.727622 3.350890 2.519025 1.102278 11.586885 10.136931 10.247587 10.353393 11.773822 10.614522 11.950634 10.718078 10.852905 8.359542 8.825297 5.925281 6.548564 2.573947 3.593226 2.499814 1.805020 1.804516 0.000000 1.2582055 0.1909883 0.1808103 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= 200 200 201 201 201 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 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= 9591 NPrTT= 47363 LenC2= 8371 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.99D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.55877496980 -1033.64412907374 -0.085354103942 -1033.82597481997 -0.181845746227 -1033.82535307581 0.000621744166 -1033.87141171637 -0.046058640562 -1033.87307373936 -0.001662022994 -1033.87320134426 -0.000127604901 -1033.87323289785 -0.000031553590 -1033.87323967359 -0.000006775740 -1033.87318100104 0.000058672549 -1033.87318102658 -0.000000025538 -1033.87318134486 -0.000000318274 -1033.87318148481 -0.000000139951 -1033.87318150316 -0.000000018352 -1033.87318150409 -0.000000000933 -1033.87318150414 -0.000000000048 -1033.87318150414 0.000000000000 -1033.87318150413 0.000000000011 -1033.87318150 18 1.030197969981e+03 -4.831683858500e+03 1.564633757347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78889829e-01 -9.84536875e-01 -2.46532999e-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 16 8 7 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 -0.004179167 0.036269197 0.009920730 -0.006278574 -0.016666358 -0.004848293 0.019851988 -0.008043025 -0.001902365 -0.002701566 -0.002160045 -0.001094946 -0.009688173 -0.000815269 -0.000357038 -0.001111665 0.004510232 0.001006169 -0.000830639 -0.000306174 0.002028848 -0.000187490 0.000736031 -0.001239227 -0.001903070 0.000906523 0.007787282 -0.003320838 0.002771692 -0.008218432 0.000533158 -0.000844172 0.000770597 0.000310179 -0.000436098 0.001025400 0.006012022 -0.008872876 -0.004718418 0.012470901 -0.004152684 0.000167861 -0.004943174 -0.005389227 -0.001362564 -0.003733179 0.004959001 0.001621194 -0.008653613 0.000464699 0.000158343 0.003054885 0.000522938 0.005866743 0.002883688 0.003003380 -0.004994754 0.000832044 0.001378940 0.005689064 -0.006856368 0.002199784 -0.001076343 0.001967004 -0.006442537 -0.001436595 -0.006398135 0.001617807 0.002245712 0.001033259 0.004026763 -0.004732177 0.002020569 -0.006577897 -0.001702141 -0.000278172 -0.000551925 0.001738287 -0.000899201 -0.000629005 -0.001527184 0.002721630 -0.001377568 0.002499779 0.003368714 -0.000756047 -0.003073947 0.002145209 0.001031982 -0.000988527 0.003559797 0.006405216 0.001864376 0.002060098 0.000576795 0.001325238 -0.000920473 -0.000712962 -0.002155774 -0.001074360 -0.001610423 0.001204819 -0.000867288 -0.005036688 -0.001491719 0.036269197 0.005791191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.88246392002 -1033.88248335030 -0.000019430276 -1033.88248320419 0.000000146109 -1033.88248346212 -0.000000257928 -1033.88248348451 -0.000000022395 -1033.88248349405 -0.000000009540 -1033.88248349415 -0.000000000104 -1033.88248349415 0.000000000005 -1033.88248349 8 1.029521620676e+03 -4.789274124658e+03 1.543781604668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.026416 -18.809968 -14.051487 -10.020390 -9.962955 -9.935967 -9.932000 -9.918372 -9.909130 -9.905037 -9.904853 -9.901778 -9.901576 -9.881263 -9.880734 -9.879281 -7.628514 -5.652542 -5.644384 -5.639327 -0.994175 -0.881721 -0.780486 -0.737345 -0.699875 -0.676565 -0.675691 -0.649389 -0.616664 -0.614778 -0.611824 -0.566553 -0.548416 -0.512480 -0.490721 -0.480499 -0.434032 -0.430782 -0.429537 -0.416645 -0.399369 -0.391896 -0.387160 -0.377840 -0.371940 -0.370183 -0.368305 -0.353471 -0.349861 -0.344935 -0.342960 -0.327244 -0.321862 -0.315725 -0.310009 -0.296535 -0.283699 -0.282239 -0.274587 -0.242959 -0.224790 -0.204465 -0.187808 -0.173662 -0.043884 -0.034607 -0.025450 0.054933 0.067909 0.077314 0.079700 0.092848 0.097189 0.102556 0.111802 0.121199 0.124670 0.127364 0.133705 0.136458 0.147588 0.150350 0.151065 0.156262 0.159055 0.167671 0.168196 0.177766 0.178967 0.183127 0.188559 0.201546 0.210415 0.214022 0.216618 0.218756 0.226701 0.239621 0.245763 0.262564 0.272412 0.276523 0.280352 0.284706 0.286174 0.289533 0.296150 0.306698 0.312139 0.317840 0.327247 0.336112 0.347574 0.352240 0.366320 0.373046 0.377644 0.383687 0.391958 0.396078 0.401244 0.403716 0.414060 0.417207 0.427532 0.439300 0.445358 0.456518 0.464754 0.492119 0.498680 0.503145 0.508703 0.524439 0.555264 0.558380 0.589239 0.611253 0.623728 0.627031 0.638534 0.661967 0.671044 0.674909 0.709278 0.720080 0.737168 0.773020 0.777052 0.819885 0.843098 0.869779 0.879955 0.885162 0.919567 0.922979 0.954568 0.956778 0.969824 0.981929 1.013307 1.038939 1.045603 1.056863 1.067496 1.075149 1.088246 1.091186 1.092064 1.101580 1.127478 1.143642 1.153613 1.154075 1.171313 1.195065 1.200452 1.258862 1.260946 1.293714 1.309923 1.339625 1.379872 1.458317 1.506279 1.741420 5.160731 5.210903 5.231260 7.419691 22.321282 22.388783 22.513641 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-0.25117 -0.15356 -0.56931 -0.00885 -0.11367 0.39200 0.13088 0.04815 -0.09753 -0.47871 0.45073 -0.29504 0.00934 -0.00869 -0.01619 -0.06768 -0.75710 -1.01081 -1.11506 0.01222 0.31185 -0.28614 0.07615 -0.16712 0.00501 0.14429 -0.04448 0.10221 0.16309 -0.45224 0.75624 0.16157 1.50913 0.32217 -0.48874 -0.50272 -0.49243 0.06403 0.24392 0.38379 0.18062 -1.33619 0.79863 0.15639 0.03001 0.51282 -0.30457 -0.22047 0.47275 -0.00500 0.02244 -0.04076 -0.02878 0.00278 -0.23866 -0.15968 -0.03834 -0.02582 -0.07568 -0.07664 0.06017 0.00489 0.00417 0.00048 -0.00165 -0.00213 -0.00161 -0.00232 0.00472 0.05138 -0.01023 -0.03188 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74104 1.22737 0.97736 1.00937 1.06706 0.85556 1.80804 1.78896 1.79907 0.20986 0.21356 0.21216 0.81639 0.56411 0.68740 0.88664 0.33935 0.79000 1.13228 0.85944 0.93908 0.89679 0.99401 1.17753 1.27728 0.21438 0.36687 0.45291 1.15918 0.83118 0.82373 0.65669 0.95474 0.96912 1.15297 0.05155 0.06187 0.37661 1.17439 0.81397 0.72552 0.51461 0.84640 0.85413 0.86135 0.05866 0.01021 0.00516 1.17444 0.81390 0.75433 0.43299 0.90104 0.75871 0.90782 -0.14258 0.18896 -0.29569 1.17428 0.81427 0.72587 0.69960 0.91540 0.86648 0.91379 0.21141 0.14496 0.22972 1.17429 0.81427 0.72591 0.69921 0.90850 0.89153 0.89538 0.20617 0.18728 0.19678 1.17426 0.81424 0.72364 0.71519 0.90671 0.91729 0.87902 0.23699 0.22686 0.15340 1.17437 0.81401 0.75056 0.54970 0.91604 0.77169 0.93010 0.07154 0.24931 0.15003 1.17437 0.81402 0.74917 0.57209 0.91566 0.76947 0.93218 0.04973 0.25700 0.16431 1.17436 0.81402 0.75195 0.53966 0.92802 0.77284 0.92178 0.07848 0.24249 0.13547 1.17436 0.81404 0.74993 0.55637 0.92382 0.77970 0.92142 0.10884 0.24763 0.14010 1.17445 0.81401 0.77293 0.32012 0.72429 0.84312 0.96160 -0.09003 0.19097 -0.12536 1.17463 0.81421 0.78589 0.46133 0.80091 0.88151 0.78307 0.14642 0.11285 0.23171 1.17425 0.81440 0.73419 0.70806 0.97704 0.77623 0.93670 0.23401 0.09446 0.19608 1.17427 0.81439 0.73688 0.68998 0.81912 0.90684 0.95818 0.11949 0.15571 0.23089 0.51099 0.28294 0.51308 0.27019 0.51041 0.26374 0.51321 0.27165 0.51097 0.28140 0.51066 0.26720 0.51133 0.27198 0.51149 0.27083 0.51155 0.27298 0.51739 0.25507 0.51851 0.23284 0.51233 0.22793 0.51256 0.24086 0.51047 0.25499 0.50673 0.20568 0.51077 0.25624 0.50663 0.22994 0.50679 0.23044 0.51362 0.27064 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 S O N 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 0.006701 -0.310563 -0.037642 0.135616 0.506074 -0.695787 -0.699313 -0.747604 -0.377357 -0.397996 -0.359055 -0.416232 0.413894 -0.192529 -0.645409 -0.605742 0.206062 0.216737 0.225851 0.215138 0.207625 0.222142 0.216691 0.217681 0.215466 0.227536 0.248646 0.259739 0.246578 0.234536 0.287589 0.232982 0.263435 0.262770 0.215742 0.00000 4.50204278e-01 -1.15818114e+00 -1.69302741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1443 -2.9438 -0.4303 3.1876 -76.5731 -111.6727 -100.2882 -9.8526 -0.7271 0.1144 19.6049 -15.4947 -4.1102 -9.8526 -0.7271 0.1144 77.1091 -59.9458 -14.2020 -16.7488 -41.9006 -4.7870 -16.4854 -17.8283 -8.9373 -3.1300 -6073.4216 -801.8005 -567.7205 -190.6955 -92.9847 -123.0955 -95.0359 -109.4840 -79.9069 -1311.9497 -1273.0623 -238.3046 -27.9580 -38.4553 -35.5830 0 -1033.8824835 9.542E-9 1.968E-5 14.575782,-11.519927,-3.055855,-7.3251301,-0.5405442,0.0850396 C01 [X(C13H19N1O1S1)] 0.4502043 -1.1581811 -0.1693027 @ 0.000003166 -0.000003568 -0.000006056 0.000023026 -0.000043418 -0.000025749 0.000043342 -0.000044712 0.000021654 -0.000041254 0.000075213 -0.000000634 0.000047644 -0.000001465 0.000004591 0.000025408 -0.000053637 -0.000040076 0.000019595 -0.000045096 -0.000003623 0.000031763 -0.000019789 -0.000008965 0.000007596 -0.000010649 0.000003057 -0.000050909 0.000007456 0.000017354 -0.000015046 -0.000000651 0.000015090 0.000038383 -0.000017633 0.000000898 -0.000032106 0.000025053 0.000002277 -0.000022604 0.000033845 0.000004378 -0.000027031 0.000000211 -0.000005075 -0.000024893 -0.000010132 0.000000545 -0.000006364 0.000010380 0.000011781 -0.000005172 0.000013961 0.000010388 -0.000006974 0.000021136 0.000011146 -0.000005507 0.000012706 -0.000000323 -0.000013537 0.000008527 0.000008142 -0.000010734 0.000011250 0.000002103 -0.000004040 0.000013609 0.000017482 -0.000002107 0.000010438 0.000005545 0.000004412 0.000009976 0.000006068 0.000005617 0.000004554 -0.000009504 0.000002828 0.000005520 -0.000003312 0.000007076 0.000000869 -0.000009057 -0.000011253 0.000005535 -0.000001326 -0.000003051 -0.000012680 -0.000018609 -0.000002925 -0.000004510 0.000001735 0.000011911 0.000008162 -0.000011259 0.000002154 -0.000003564 -0.000000205 0.000007863 -0.000000617 0.000000963 0.000003724 -0.000006281 -0.000001427 218.21019999999993 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299034 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2414.inp" -scrdir="/scratch/" chk=000299034-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299034 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 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000054 0.123645 0.029074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.0883945435 206 472 206 64 64 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 0 218.21019999999993 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771140 0.000000 2.735476 2.281733 0.000000 6.661066 5.812607 7.982602 0.000000 5.285060 4.265550 6.445216 1.547455 0.000000 6.711836 6.504082 8.492856 1.559071 2.531680 0.000000 7.551145 6.474629 8.632907 1.558734 2.536005 2.543024 0.000000 7.608353 6.575745 8.800989 1.550044 2.573848 2.519232 2.518690 0.000000 4.496368 3.746013 5.732352 2.570507 1.423606 3.090389 3.084539 3.900561 0.000000 5.113796 3.716382 5.944294 2.604455 1.417831 3.646876 3.664605 2.916480 2.428284 0.000000 3.372815 2.476420 4.346696 3.881873 2.476510 4.399584 4.401239 5.049224 1.408225 2.823247 0.000000 4.155847 2.417860 4.614724 3.905413 2.470596 4.810236 4.831690 4.328997 2.812564 1.414197 2.449929 0.000000 3.149644 1.428668 3.629407 4.388007 2.840997 5.099773 5.115070 5.203403 2.425254 2.431784 1.409674 1.404223 0.000000 1.707875 1.413293 1.371193 6.726845 5.207096 7.157543 7.464445 7.583268 4.498307 4.791040 3.152642 3.549581 2.479715 0.000000 4.120028 2.682039 1.477876 8.431777 6.893569 9.170130 8.944616 9.146669 6.295989 6.265442 4.948466 4.900268 4.091756 2.514947 0.000000 3.062628 3.667784 1.475864 9.160312 7.650285 9.501708 9.858304 10.025326 6.855121 7.215277 5.480932 5.919199 4.914618 2.450694 2.522765 0.000000 7.798447 7.588157 9.595764 2.202232 3.500320 1.106480 2.782905 2.740887 4.112260 4.570174 5.461465 5.818207 6.174933 8.262988 10.251529 10.605521 0.000000 6.336401 6.364675 8.214802 2.219047 2.792121 1.104613 2.807012 3.500865 2.801965 4.077232 4.066367 5.037914 5.018831 6.887827 8.969903 9.145272 1.787729 0.000000 6.351096 6.395669 8.298948 2.207884 2.787050 1.105263 3.515035 2.783024 3.419700 3.587863 4.534073 4.661880 5.042251 6.939327 9.069427 9.233839 1.793289 1.784762 0.000000 7.242816 6.330977 8.361201 2.219482 2.794947 2.809785 1.104720 3.500981 2.793775 4.091840 4.066072 5.056741 5.032404 7.213238 8.729130 9.523752 3.151619 2.621612 3.829869 0.000000 8.534916 7.562270 9.720009 2.200983 3.502746 2.778867 1.106337 2.742147 4.105730 4.585096 5.461121 5.836521 6.187087 8.531110 10.048550 10.927289 2.559631 3.142764 3.796818 1.786901 0.000000 7.813348 6.350672 8.551106 2.208385 2.798350 3.515680 1.105520 2.779470 3.417118 3.622547 4.543927 4.704888 5.075287 7.482144 8.679896 9.863522 3.798806 3.829830 4.378986 1.786113 1.792709 0.000000 8.575890 7.644072 9.863247 2.184027 3.522606 2.739740 2.734745 1.105363 4.735152 4.014753 5.983548 5.428672 6.254632 8.628186 10.224610 11.070608 2.495510 3.753694 3.120672 3.751372 2.491909 3.108315 0.000000 7.351059 6.514410 8.665340 2.212717 2.859474 2.775495 3.503711 1.105738 4.214766 2.864114 5.219201 4.194682 5.192383 7.430494 9.090500 9.827073 3.088508 3.809906 2.581440 4.385178 3.762496 3.810832 1.783765 0.000000 7.898561 6.485899 8.754769 2.212785 2.857593 3.504449 2.779928 1.105864 4.208096 2.871788 5.214901 4.203471 5.195707 7.633299 8.922365 10.064465 3.764822 4.385112 3.811171 3.812578 3.099362 2.582542 1.784525 1.794302 0.000000 5.047592 4.625178 6.436804 2.764431 2.186124 2.941771 2.922109 4.278036 1.095878 3.428394 2.154710 3.908260 3.410423 5.227392 7.056843 7.460391 3.840752 2.319266 3.489053 2.292844 3.822187 3.466852 4.917209 4.720937 4.710741 0.000000 6.002792 4.574468 6.763970 2.829422 2.183332 3.928162 3.950470 2.519742 3.429741 1.093545 3.916523 2.159259 3.412733 5.666582 6.999052 8.037425 4.685762 4.598306 3.786968 4.616527 4.706275 3.828364 3.602021 2.285223 2.302446 4.348807 0.000000 3.143202 2.722209 4.092837 4.753206 3.468083 5.100124 5.100348 6.032157 2.182934 3.916529 1.093309 3.437723 2.175512 3.022089 4.795832 5.071332 6.132858 4.562059 5.274914 4.560273 6.130772 5.282766 6.910272 6.237564 6.233024 2.489727 5.009744 0.000000 4.501791 2.617041 4.572062 4.794184 3.465666 5.726107 5.753561 4.952424 3.906825 2.191742 3.434567 1.094373 2.163729 3.711336 4.695146 5.868975 6.696252 6.044226 5.476889 6.068658 6.720932 5.530529 6.054796 4.684113 4.698385 5.002410 2.500733 4.331001 0.000000 4.723545 3.409436 2.130719 9.128531 7.592058 9.888922 9.731239 9.709434 7.133909 6.803991 5.822886 5.400862 4.807151 3.216670 1.106567 2.816790 10.969645 9.768664 9.708660 9.601102 10.826743 9.436853 10.805503 9.566743 9.443301 7.963644 7.419312 5.772792 4.982300 0.000000 4.322689 2.176693 2.116591 7.655967 6.142062 8.526287 8.106891 8.314008 5.652070 5.472994 4.391035 4.147274 3.457310 2.615145 1.096821 3.445026 9.581747 8.395344 8.493504 7.952670 9.207800 7.761007 9.387575 8.320647 8.011109 6.465986 6.175161 4.403954 3.951098 1.794481 0.000000 4.746417 3.478739 2.126961 9.079950 7.563889 9.818372 9.448005 9.890366 6.832539 7.067623 5.472326 5.758010 4.825411 3.245113 1.106104 2.790777 10.889338 9.531310 9.801035 9.134434 10.553635 9.160062 10.945261 9.920193 9.655294 7.482621 7.855179 5.141727 5.654615 1.797734 1.795405 0.000000 2.943942 4.054708 2.131764 9.191693 7.731210 9.408439 9.824123 10.191611 6.776838 7.493828 5.427965 6.298375 5.142193 2.753399 3.276515 1.104114 10.497136 8.932768 9.183475 9.380223 10.872275 9.911873 11.194933 10.044056 10.314339 7.235412 8.399239 4.830767 6.424961 3.783936 4.107832 3.322911 0.000000 2.992878 4.042795 2.134441 9.322251 7.837532 9.572639 10.171302 10.099622 7.155157 7.321550 5.848664 6.042444 5.190010 2.772141 3.247610 1.104649 10.671919 9.274262 9.180465 9.906797 11.214808 10.235630 11.143698 9.782871 10.192718 7.805793 8.069299 5.557336 5.904354 3.285894 4.100139 3.729701 1.780386 0.000000 4.156177 4.382764 2.103942 10.054913 8.526068 10.482518 10.688381 10.890445 7.744799 8.033495 6.347946 6.690956 5.727622 3.350890 2.519024 1.102278 11.586885 10.136931 10.247587 10.353393 11.773822 10.614522 11.950635 10.718078 10.852905 8.359542 8.825297 5.925281 6.548564 2.573947 3.593226 2.499813 1.805020 1.804516 0.000000 C13H19NOS 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 0 218.21019999999993 AuxInfo=1/0/N:6,7,8,15,16,9,10,11,12,5,13,14,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:35S1ONCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2582055 0.1909883 0.1808103 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= 9591 NPrTT= 47363 LenC2= 8371 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.99D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.57482685412 -1033.64597307765 -0.071146223528 -1033.81929484242 -0.173321764773 -1033.82098678503 -0.001691942608 -1033.87959061619 -0.058603831162 -1033.88223754642 -0.002646930227 -1033.88248159042 -0.000244044002 -1033.88253704031 -0.000055449890 -1033.88255021945 -0.000013179136 -1033.88247902402 0.000071195429 -1033.88247854611 0.000000477905 -1033.88247932370 -0.000000777591 -1033.88247939073 -0.000000067028 -1033.88247943913 -0.000000048397 -1033.88247944014 -0.000000001013 -1033.88247944015 -0.000000000009 -1033.88247944019 -0.000000000045 -1033.88247944016 0.000000000039 -1033.88247944 18 1.029521608510e+03 -4.789274278047e+03 1.543781795553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748254. 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= 21321 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= 9.09D-15 1.00D-09 XBig12= 3.48D+02 9.64D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 9.92D+01 1.96D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 4.30D-01 5.99D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.47D-04 1.51D-03. 56 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.64D-08 1.70D-05. 6 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.26D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 4.42D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.826 -9.477 150.496 4.569 6.372 124.229 362.984 -34.824 307.790 14.921 20.825 226.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.500S 2018-04-20T13:51:49.000+02:00 -88.02640 -18.80995 -14.05149 -10.02039 -9.96296 -9.93597 -9.93200 -9.91838 -9.90913 -9.90503 -9.90485 -9.90178 -9.90157 -9.88127 -9.88074 -9.87928 -7.62850 -5.65253 -5.64437 -5.63932 -0.99417 -0.88172 -0.78049 -0.73735 -0.69987 -0.67656 -0.67569 -0.64939 -0.61666 -0.61478 -0.61182 -0.56655 -0.54841 -0.51248 -0.49072 -0.48050 -0.43403 -0.43078 -0.42954 -0.41665 -0.39937 -0.39189 -0.38716 -0.37784 -0.37194 -0.37018 -0.36830 -0.35347 -0.34986 -0.34494 -0.34296 -0.32725 -0.32186 -0.31573 -0.31001 -0.29653 -0.28370 -0.28224 -0.27459 -0.24296 -0.22479 -0.20446 -0.18780 -0.17366 -0.04388 -0.03460 -0.02545 0.05494 0.06791 0.07732 0.07970 0.09285 0.09719 0.10256 0.11179 0.12119 0.12467 0.12736 0.13371 0.13646 0.14760 0.15035 0.15107 0.15626 0.15906 0.16767 0.16819 0.17777 0.17897 0.18312 0.18857 0.20155 0.21042 0.21402 0.21662 0.21876 0.22670 0.23962 0.24577 0.26257 0.27243 0.27652 0.28036 0.28471 0.28618 0.28953 0.29614 0.30669 0.31215 0.31784 0.32724 0.33609 0.34756 0.35225 0.36633 0.37305 0.37764 0.38366 0.39196 0.39609 0.40122 0.40370 0.41405 0.41720 0.42749 0.43929 0.44532 0.45651 0.46473 0.49211 0.49864 0.50314 0.50869 0.52442 0.55525 0.55839 0.58929 0.61126 0.62372 0.62702 0.63852 0.66196 0.67101 0.67488 0.70926 0.72010 0.73717 0.77305 0.77708 0.81988 0.84313 0.86979 0.87996 0.88517 0.91957 0.92298 0.95458 0.95678 0.96980 0.98196 1.01331 1.03892 1.04555 1.05685 1.06749 1.07515 1.08824 1.09118 1.09207 1.10158 1.12750 1.14364 1.15361 1.15406 1.17131 1.19507 1.20046 1.25888 1.26095 1.29369 1.30992 1.33963 1.37987 1.45833 1.50628 1.74143 5.16072 5.21092 5.23126 7.41970 22.32128 22.38879 22.51364 22.53205 22.55667 22.58413 22.58835 22.63406 22.63453 22.66508 22.71392 22.72564 22.79165 31.46642 41.53805 191.65801 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 S O N 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 0.006724 -0.310576 -0.037647 0.135592 0.505807 -0.695752 -0.699221 -0.747729 -0.377232 -0.397920 -0.359090 -0.416124 0.413865 -0.192484 -0.645306 -0.605742 0.206055 0.216754 0.225860 0.215128 0.207614 0.222124 0.216703 0.217706 0.215482 0.227522 0.248633 0.259727 0.246545 0.234517 0.287547 0.232974 0.263434 0.262772 0.215735 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 S O N C C C C C C C C C C C C C 0.006724 -0.310576 -0.037647 0.135592 0.505807 -0.047082 -0.054355 -0.097838 -0.149711 -0.149286 -0.099363 -0.169579 0.413865 -0.192484 0.109732 0.136199 0.00000 4.21101985e-01 -1.08963415e+00 4.56368820e-01 2.42825834e+02 -9.47666314e+00 1.50495832e+02 4.56949333e+00 6.37163964e+00 1.24228999e+02 -14.4549 -8.7466 -1.2432 -0.0015 -0.0012 0.0013 18.0471 29.1922 36.5581 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 17.1817 28.8545 36.2663 43.6818 64.8711 100.8158 111.6822 121.3231 191.2592 194.2501 199.9500 240.8307 247.1479 258.2350 281.9956 307.9060 316.6380 341.9118 367.0644 373.1574 411.4129 416.7264 433.2705 459.7048 500.7388 528.7684 558.1434 581.9392 618.9296 643.0027 687.1012 736.7692 811.0468 825.2251 838.8482 839.7427 916.4562 931.0912 931.7223 939.4788 950.1688 962.8220 1006.3472 1019.0958 1024.0804 1050.8745 1074.6459 1090.5424 1109.8055 1115.6634 1137.7743 1155.8562 1170.2601 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