Gaussian 09 GINC-KIMIK2033 CBGUSER 000232253 EM64L-G09RevD.01 20-Dec-2017 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 251.67049999999983 0 1 AuxInfo=1/0/N:17,13,14,15,11,12,5,6,7,8,9,16,10,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36ClSNNCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4155.inp" -scrdir="/scratch/" chk=000232253.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 000232253 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 35 32 14 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 34.9688527 31.9720718 14.0030740 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 3 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 9 13 5 6 9 7 8 10 7 18 19 8 20 21 22 23 24 25 26 27 11 12 14 28 15 29 17 30 31 16 32 16 33 34 35 36 1.7259 1.8286 1.8272 1.4998 1.5018 1.4812 1.4964 1.4957 1.419 1.541 1.112 1.114 1.5419 1.1112 1.1121 1.1134 1.114 1.114 1.1135 1.111 1.1098 1.4176 1.4174 1.3916 1.0895 1.392 1.0892 1.5128 1.1081 1.1044 1.397 1.0907 1.3966 1.0906 1.0991 1.0991 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 2 2 2 3 3 26 4 4 11 10 10 14 10 10 15 2 2 2 17 17 30 11 11 16 12 12 16 1 1 14 13 13 13 34 34 35 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 3 26 27 26 27 27 11 12 12 14 28 28 15 29 29 17 30 31 30 31 31 16 32 32 16 33 33 14 15 15 34 35 36 35 36 36 103.4837 109.5284 111.8444 111.2487 110.6641 117.9862 117.9369 109.2753 112.8064 108.5694 109.8765 108.9651 107.259 109.1655 108.5763 112.8431 108.9661 109.7194 107.4881 109.5022 111.3074 109.5779 109.9671 109.0023 107.4345 109.3803 109.6237 111.3221 109.0463 109.9469 107.4768 107.7336 105.9106 109.309 115.5927 110.3672 107.7249 120.4662 120.5701 118.6968 120.6098 120.175 119.2088 120.6054 120.2159 119.1724 106.393 109.3426 109.7572 112.1384 111.9843 107.2136 119.3181 120.3581 120.3238 119.3207 120.3476 120.3317 119.2725 119.2801 121.4474 112.3213 112.2553 110.8474 107.175 106.9625 106.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 13 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 2 2 2 30 30 30 31 31 31 11 11 32 32 12 12 33 33 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 3 26 27 17 30 31 7 18 19 7 18 19 8 20 21 8 20 21 2 26 27 2 26 27 5 22 23 5 22 23 6 24 25 6 24 25 11 12 11 12 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 14 28 14 28 15 29 15 29 16 32 16 32 16 33 16 33 34 35 36 34 35 36 34 35 36 1 15 1 15 1 14 1 14 54.013 178.2588 -65.9356 -176.5299 -55.2258 62.1186 60.7072 -61.8257 179.4372 -175.4813 61.9858 -56.7513 -60.8604 -179.5326 61.4172 174.9792 56.307 -62.7432 75.9895 -42.1935 -164.7337 -161.1715 80.6455 -41.8947 58.8687 -62.9329 178.3787 -161.0071 77.1914 -41.4971 -59.0149 -178.5323 62.6883 160.839 41.3216 -77.4578 24.6412 -161.3705 161.8752 -24.1366 -59.2481 63.355 -179.1115 65.0211 -172.3758 -54.8423 -177.7315 -55.1285 62.405 59.5455 179.4182 -62.9828 177.9743 -62.1531 55.446 -64.5911 55.2815 172.8806 173.7149 -5.36 -0.3845 -179.4594 -173.7069 5.3764 0.3862 179.4695 0.3433 -179.7416 179.4271 -0.6579 -0.3467 179.7434 -179.4395 0.6506 -60.303 60.5551 -179.8949 -179.8024 -58.9443 60.6056 59.6146 -179.5273 -59.9773 179.6907 -0.3029 -0.2243 179.782 -179.6891 0.3046 0.2209 -179.7854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53713 LenC2= 9335 LenP2D= 29401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.88D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00115238 0.00000069 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.45216 3.59741 3.58760 2.78941 2.79263 2.75969 2.80188 2.79577 2.67769 2.90224 2.11555 2.08753 2.90825 2.08938 2.11505 2.10422 2.08061 2.08315 2.10514 2.10472 2.08502 2.70605 2.70573 2.66234 2.06401 2.66367 2.06401 2.90201 2.08571 2.08676 2.65790 2.06813 2.65655 2.06811 2.08816 2.08685 2.09050 1.71573 1.92283 1.99772 2.00872 1.98998 2.08390 2.07813 1.93253 1.93622 1.89203 1.90595 1.90491 1.89147 1.93066 1.90815 1.94539 1.89525 1.89838 1.88479 1.95527 1.92742 1.91430 1.90461 1.87417 1.88607 1.95556 1.90958 1.93216 1.86912 1.90687 1.88834 1.96901 1.80044 1.88446 1.99910 1.90612 1.89915 2.12231 2.12320 2.03741 2.12373 2.11342 2.04602 2.12362 2.11403 2.04550 1.91934 1.84937 1.88425 1.95303 1.94360 1.91072 2.08949 2.09215 2.10155 2.08937 2.09198 2.10180 2.09054 2.09024 2.10233 1.94685 1.93828 1.91976 1.88706 1.88161 1.88830 1.09531 -3.02140 -1.01275 -2.87529 -0.76150 1.28420 1.04477 -1.07441 3.13390 -2.94225 1.22176 -0.85312 -1.04336 -3.12961 1.07115 2.94942 0.86317 -1.21926 1.27219 -0.78060 -2.91534 -2.75699 1.47340 -0.66133 0.84515 -1.28180 2.92458 -2.82886 1.32738 -0.74942 -0.84502 -2.91522 1.28841 2.82708 0.75688 -1.32267 0.36940 -2.79808 2.95183 -0.21566 -0.93753 1.20243 -3.04044 1.19940 -2.94383 -0.90351 -3.01891 -0.87896 1.16137 0.93706 3.03104 -1.21073 3.03106 -1.15814 0.88327 -1.20506 0.88892 2.93034 3.08827 -0.04903 -0.02864 3.11724 -3.08688 0.06466 0.03002 -3.10163 0.00902 -3.13582 -3.13670 0.00164 -0.01177 3.13905 3.12024 -0.01212 -1.03575 1.07060 -3.12273 -3.08613 -0.97978 1.11007 1.05217 -3.12467 -1.03481 3.13894 0.01071 0.00061 -3.12762 -3.13759 -0.00936 -0.00528 3.12295 0.00043 -0.00040 -0.00002 0.00010 0.00019 0.00066 0.00001 -0.00009 -0.00037 -0.00001 -0.00007 0.00007 0.00007 0.00008 -0.00008 -0.00009 0.00014 0.00009 -0.00003 -0.00012 0.00010 -0.00010 0.00006 0.00013 0.00005 0.00023 -0.00004 -0.00014 0.00000 0.00003 -0.00001 -0.00010 -0.00014 -0.00009 -0.00006 -0.00005 -0.00005 -0.00043 -0.00001 0.00005 -0.00011 -0.00003 -0.00012 0.00016 -0.00012 0.00008 0.00002 0.00005 0.00002 -0.00005 -0.00011 0.00002 0.00004 -0.00001 0.00010 -0.00004 0.00009 -0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00005 -0.00007 0.00004 0.00006 -0.00005 -0.00003 -0.00027 0.00032 0.00008 -0.00005 0.00001 -0.00006 -0.00029 0.00019 0.00011 -0.00003 -0.00012 0.00014 -0.00005 -0.00008 0.00013 -0.00017 -0.00011 0.00006 0.00021 0.00010 -0.00011 -0.00013 0.00007 0.00006 -0.00015 0.00009 0.00006 -0.00015 -0.00010 0.00025 0.00003 0.00000 0.00008 -0.00002 -0.00003 -0.00006 -0.00007 -0.00007 0.00004 0.00001 0.00011 -0.00004 0.00009 0.00005 0.00006 -0.00003 -0.00007 -0.00006 -0.00010 -0.00003 -0.00002 -0.00007 0.00000 0.00001 0.00013 -0.00006 0.00005 0.00006 -0.00013 -0.00002 0.00002 -0.00004 0.00006 0.00009 0.00004 0.00013 -0.00001 -0.00007 -0.00001 0.00002 -0.00005 0.00001 0.00017 0.00017 0.00019 0.00018 -0.00004 -0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00007 -0.00010 0.00005 0.00005 0.00002 -0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00050 0.00019 0.00019 -0.00010 -0.00011 -0.00016 -0.00017 0.00012 -0.00020 -0.00006 0.00016 -0.00011 -0.00007 -0.00006 0.00013 0.00002 0.00015 -0.00004 0.00003 0.00017 -0.00006 -0.00034 -0.00001 0.00006 0.00019 0.00007 0.00001 0.00026 -0.00008 0.00004 0.00015 0.00004 0.00014 0.00006 0.00001 0.00004 -0.00002 -0.00035 0.00002 0.00005 -0.00004 0.00024 -0.00078 0.00051 0.00017 -0.00014 0.00000 -0.00004 -0.00006 0.00007 0.00004 0.00002 -0.00005 0.00000 -0.00004 0.00003 -0.00022 0.00000 -0.00008 0.00011 0.00020 0.00000 -0.00014 0.00004 -0.00002 0.00012 0.00000 0.00000 0.00021 -0.00010 -0.00019 0.00006 -0.00007 0.00009 -0.00090 0.00063 0.00027 -0.00007 -0.00009 0.00016 -0.00014 0.00012 0.00001 -0.00008 0.00028 -0.00009 -0.00012 0.00004 -0.00002 -0.00002 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00017 -0.00001 -0.00015 0.00010 0.00016 0.00007 -0.00013 -0.00001 -0.00004 -0.00004 -0.00007 0.00002 0.00000 0.00003 0.00003 0.00001 0.00004 0.00003 0.00007 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00002 -0.00012 0.00007 0.00001 -0.00009 -0.00003 -0.00002 0.00003 0.00009 0.00010 0.00014 -0.00001 -0.00010 -0.00012 0.00030 0.00021 0.00019 0.00004 0.00005 0.00006 0.00006 0.00007 0.00001 0.00017 -0.00001 -0.00008 0.00008 0.00001 -0.00006 0.00010 -0.00013 -0.00008 -0.00001 -0.00008 -0.00003 0.00004 -0.00007 -0.00002 0.00005 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00014 0.00015 0.00014 -0.00008 -0.00007 -0.00008 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 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-0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00014 0.00015 0.00014 -0.00008 -0.00007 -0.00008 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 3.45267 3.59760 3.58779 2.78930 2.79252 2.75953 2.80170 2.79589 2.67749 2.90219 2.11571 2.08742 2.90818 2.08932 2.11518 2.10424 2.08076 2.08311 2.10517 2.10489 2.08497 2.70571 2.70572 2.66240 2.06420 2.66375 2.06402 2.90227 2.08563 2.08680 2.65805 2.06817 2.65669 2.06817 2.08817 2.08689 2.09048 1.71538 1.92285 1.99776 2.00869 1.99022 2.08312 2.07864 1.93269 1.93609 1.89203 1.90591 1.90485 1.89154 1.93070 1.90817 1.94533 1.89525 1.89835 1.88482 1.95505 1.92742 1.91422 1.90472 1.87437 1.88608 1.95542 1.90962 1.93214 1.86924 1.90688 1.88834 1.96922 1.80034 1.88427 1.99916 1.90605 1.89923 2.12141 2.12383 2.03767 2.12366 2.11333 2.04619 2.12348 2.11415 2.04551 1.91925 1.84965 1.88416 1.95291 1.94364 1.91070 2.08947 2.09211 2.10160 2.08934 2.09197 2.10183 2.09052 2.09027 2.10232 1.94669 1.93827 1.91961 1.88716 1.88177 1.88837 1.09517 -3.02141 -1.01280 -2.87533 -0.76157 1.28421 1.04477 -1.07438 3.13393 -2.94224 1.22180 -0.85308 -1.04329 -3.12958 1.07117 2.94944 0.86315 -1.21929 1.27223 -0.78062 -2.91546 -2.75692 1.47342 -0.66142 0.84512 -1.28182 2.92461 -2.82877 1.32748 -0.74928 -0.84504 -2.91532 1.28829 2.82738 0.75709 -1.32248 0.36945 -2.79804 2.95189 -0.21560 -0.93745 1.20243 -3.04027 1.19939 -2.94391 -0.90343 -3.01890 -0.87902 1.16147 0.93693 3.03096 -1.21074 3.03099 -1.15817 0.88332 -1.20513 0.88890 2.93039 3.08832 -0.04899 -0.02860 3.11727 -3.08690 0.06465 0.02998 -3.10165 0.00900 -3.13583 -3.13671 0.00165 -0.01175 3.13906 3.12026 -0.01212 -1.03560 1.07075 -3.12259 -3.08621 -0.97985 1.10999 1.05217 -3.12466 -1.03481 3.13896 0.01071 0.00062 -3.12763 -3.13761 -0.00935 -0.00529 3.12297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000658 0.000114 0.004619 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081146e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 9 13 5 6 9 7 8 10 7 18 19 8 20 21 22 23 24 25 26 27 11 12 14 28 15 29 17 30 31 16 32 16 33 34 35 36 1.8268 1.9037 1.8985 1.4761 1.4778 1.4604 1.4827 1.4795 1.417 1.5358 1.1195 1.1047 1.539 1.1057 1.1192 1.1135 1.101 1.1024 1.114 1.1138 1.1033 1.432 1.4318 1.4088 1.0922 1.4096 1.0922 1.5357 1.1037 1.1043 1.4065 1.0944 1.4058 1.0944 1.105 1.1043 1.1062 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 2 2 2 3 3 26 4 4 11 10 10 14 10 10 15 2 2 2 17 17 30 11 11 16 12 12 16 1 1 14 13 13 13 34 34 35 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 3 26 27 26 27 27 11 12 12 14 28 28 15 29 29 17 30 31 30 31 31 16 32 32 16 33 33 14 15 15 34 35 36 35 36 36 98.304 110.1701 114.4608 115.0913 114.0176 119.3987 119.068 110.7255 110.9375 108.4053 109.2028 109.1433 108.3734 110.6185 109.3289 111.4624 108.5901 108.7694 107.9905 112.0285 110.4329 109.6814 109.1263 107.3822 108.0641 112.0452 109.4107 110.7048 107.0926 109.2558 108.194 112.816 103.1576 107.9718 114.5399 109.2128 108.8132 121.5992 121.6504 116.7348 121.681 121.0901 117.2286 121.6743 121.125 117.1984 109.97 105.961 107.9594 111.9005 111.36 109.476 119.7187 119.8712 120.4098 119.7123 119.8614 120.4242 119.7789 119.7622 120.4545 111.5465 111.0551 109.9944 108.1208 107.8083 108.1917 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 13 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 2 2 2 30 30 30 31 31 31 11 11 32 32 12 12 33 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 3 26 27 17 30 31 7 18 19 7 18 19 8 20 21 8 20 21 2 26 27 2 26 27 5 22 23 5 22 23 6 24 25 6 24 25 11 12 11 12 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 14 28 14 28 15 29 15 29 16 32 16 32 16 33 16 33 34 35 36 34 35 36 34 35 36 1 15 1 15 1 14 1 62.7564 -173.1135 -58.0266 -164.7418 -43.6306 73.579 59.8608 -61.559 179.5591 -168.5783 70.0019 -48.88 -59.7801 -179.3135 61.3723 168.9891 49.4558 -69.8585 72.891 -44.7253 -167.0368 -157.9638 84.4199 -37.8916 48.4233 -73.4419 167.5661 -162.0816 76.0532 -42.9388 -48.4163 -167.0299 73.8204 161.9798 43.3662 -75.7834 21.1653 -160.3184 169.1274 -12.3564 -53.7164 68.8939 -174.2042 68.7206 -168.6691 -51.7672 -172.9709 -50.3605 66.5413 53.6896 173.6658 -69.3695 173.667 -66.3568 50.6079 -69.0449 50.9313 167.896 176.9451 -2.8093 -1.6408 178.6049 -176.8651 3.7048 1.7199 -177.7102 0.5167 -179.6693 -179.7198 0.0942 -0.6747 179.8543 178.7768 -0.6942 -59.3439 61.3409 -178.9193 -176.8222 -56.1374 63.6024 60.2849 -179.0303 -59.2905 179.8479 0.6138 0.035 -179.1992 -179.7704 -0.5362 -0.3024 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 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0.000000 6.962059 4.595326 2.478318 1.482691 1.535801 2.895378 0.000000 6.948729 5.205843 2.480745 1.479458 2.894802 1.538980 2.484516 0.000000 10.425902 1.903665 1.460367 4.325378 2.469146 2.479296 3.802685 3.811594 0.000000 4.684997 6.869031 4.303712 1.416974 3.805467 3.803501 2.503760 2.496723 5.740928 0.000000 4.118806 7.522369 5.206183 2.486917 4.358083 4.985379 2.932490 3.819283 6.608063 1.431981 0.000000 4.118754 7.863761 5.190050 2.487389 4.990291 4.357407 3.808770 2.900655 6.602526 1.431811 2.438314 0.000000 11.279903 1.898477 3.249024 5.613471 4.125825 4.331998 4.881576 5.062933 2.876123 6.843375 7.607903 7.644718 0.000000 2.804937 8.916018 6.581955 3.778515 5.765825 6.251078 4.335114 4.974045 7.996640 2.480827 1.408848 2.817363 8.921193 0.000000 2.804118 9.207055 6.569881 3.779380 6.258468 5.762690 4.971292 4.308945 7.992709 2.481213 2.817508 1.409555 8.953788 2.441069 0.000000 1.826807 9.668707 7.159781 4.274348 6.576435 6.569887 5.176115 5.163916 8.599106 2.858192 2.434699 2.434616 9.521205 1.406499 1.405788 0.000000 11.974014 2.820273 4.559131 6.640381 5.144744 5.729230 5.731009 6.275232 4.261008 7.754237 8.336720 8.616650 1.535678 9.595439 9.841168 10.280116 0.000000 8.478013 3.986238 2.147826 2.829196 1.119501 2.706940 2.177840 3.313374 2.839747 4.038526 4.529830 5.201600 5.026444 5.892107 6.423765 6.707656 6.103334 0.000000 9.077642 2.871759 2.104476 3.442133 1.104672 3.373474 2.166032 3.888335 2.633605 4.643558 4.980388 5.905010 3.820565 6.371795 7.119350 7.311479 4.599596 1.803665 0.000000 9.054400 4.296671 2.118485 3.438293 3.381516 1.105652 3.891634 2.162368 2.666525 4.633651 5.907062 4.951057 4.212500 7.113322 6.341546 7.291502 5.685792 3.717360 4.205343 0.000000 8.463037 4.689677 2.155675 2.826325 2.713666 1.119236 3.315606 2.174765 2.858050 4.031592 5.153007 4.567321 5.208843 6.379445 5.916108 6.694532 6.626467 2.515405 3.718909 1.799882 0.000000 7.138353 4.502747 2.799601 2.142667 2.172380 3.397368 1.113507 2.868785 4.075001 2.929388 3.272648 4.123838 4.432944 4.578859 5.222952 5.404312 5.076468 3.090844 2.432235 4.214668 4.078152 0.000000 6.690976 5.267467 3.405090 2.123722 2.140381 3.844872 1.101014 3.415759 4.596704 2.687499 2.574856 4.113021 5.745873 3.926509 5.071564 4.990741 6.463432 2.415129 2.505898 4.895742 4.051384 1.792328 0.000000 6.669299 6.153750 3.405980 2.118489 3.841016 2.140307 3.414457 1.102356 4.606382 2.676758 4.095035 2.571111 6.008019 5.049421 3.915347 4.970873 7.272346 4.042939 4.890346 2.496204 2.401657 3.881249 4.205762 0.000000 7.122212 5.207208 2.807700 2.143632 3.403354 2.177203 2.875424 1.113991 4.089296 2.923761 4.184602 3.176651 4.663112 5.264383 4.505015 5.390187 5.765266 4.081510 4.217311 2.430580 3.089555 2.820896 3.885784 1.795279 0.000000 10.787667 2.414475 2.173528 4.745028 2.705425 3.009075 4.196383 4.405607 1.113770 6.144331 6.922595 7.064834 3.829126 8.310104 8.429542 8.972146 5.105553 2.645840 2.823049 3.327203 2.976738 4.675494 4.800074 5.102915 4.893245 0.000000 10.870905 2.477392 2.100126 4.835300 3.398060 2.584373 4.578028 3.997980 1.103347 6.223828 7.248333 6.888965 2.980652 8.598510 8.298153 9.054227 4.481200 3.738860 3.691701 2.297057 2.997046 4.802544 5.470997 4.635369 4.178351 1.802898 0.000000 4.946180 7.112812 5.066483 2.752373 3.980429 5.139078 2.623501 4.207095 6.383953 2.204278 1.092229 3.445524 7.358564 2.141479 3.908813 3.405635 7.985574 4.142863 4.409357 6.141115 5.300164 2.965331 1.917530 4.689136 4.591288 6.626143 7.156988 0.000000 4.945571 7.746145 5.036886 2.754175 5.145053 3.986174 4.181831 2.571336 6.374520 2.204492 3.445590 1.092227 7.422008 3.908476 2.141771 3.405155 8.496297 5.380521 6.125420 4.367829 4.232763 4.479252 4.707407 1.938130 2.778703 6.893446 6.488930 4.379649 0.000000 10.222839 2.444335 2.670096 4.676557 3.557157 3.627778 4.055519 4.120185 2.813518 5.844696 6.647954 6.600387 1.103710 7.929570 7.890875 8.476197 2.200204 4.555413 3.447915 3.586219 4.617095 3.538457 4.994257 5.086232 3.627768 3.875420 2.981128 6.481890 6.388490 0.000000 11.881172 2.473147 3.715300 6.183109 4.839293 4.546662 5.650272 5.396924 3.138916 7.431199 8.332657 8.089803 1.104268 9.633688 9.425312 10.120332 2.193862 5.650322 4.683335 4.159625 5.398089 5.278946 6.586040 6.218128 4.973830 4.083465 2.842904 8.180520 7.725753 1.802860 0.000000 2.938682 9.516204 7.343581 4.656583 6.382220 7.151171 4.970494 5.945029 8.722856 3.467104 2.172194 3.911739 9.590848 1.094406 3.433895 2.175839 10.156410 6.477605 6.859969 8.061454 7.258260 5.170279 4.369147 6.091673 6.229039 8.985808 9.405039 2.453761 5.002749 8.635497 10.373968 0.000000 2.937862 9.995824 7.323791 4.657558 7.159672 6.380052 5.935086 4.935657 8.716021 3.467367 3.911849 2.172716 9.642995 3.434071 1.094398 2.175345 10.564105 7.321686 8.061154 6.820486 6.523878 6.159520 6.115985 4.362620 5.059261 9.181525 8.911957 5.003086 2.453816 8.570431 10.026195 4.340119 0.000000 13.016705 3.012888 5.262580 7.559876 5.845719 6.477921 6.601372 7.182697 4.690261 8.729176 9.298777 9.623892 2.196763 10.584972 10.873237 11.306809 1.105007 6.708767 5.211998 6.391982 7.292093 6.027025 7.285897 8.166653 6.743742 5.393787 4.864867 8.894238 9.489544 3.121585 2.561066 11.123554 11.605416 0.000000 11.523694 3.023673 4.599265 6.395697 4.867529 5.873070 5.321823 6.277811 4.498460 7.431279 7.838073 8.407350 2.190056 9.071768 9.569730 9.864733 1.104312 5.849844 4.179721 6.028386 6.744313 4.595792 5.915534 7.335996 5.810099 5.266844 4.953321 7.383658 8.427465 2.535642 3.112819 9.537531 10.364621 1.788745 0.000000 12.070620 3.813030 5.185063 7.027077 5.860984 6.188960 6.251343 6.568479 5.036965 8.039962 8.661229 8.774744 2.178039 9.845811 9.947323 10.433331 1.106247 6.878899 5.426677 6.037264 7.174778 5.482698 7.037842 7.515591 5.892787 5.976250 5.114641 8.402276 8.603462 2.567346 2.531973 10.432177 10.599560 1.786766 1.790551 0.000000 1.1074904 0.1137053 0.1114479 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53713 LenC2= 9323 LenP2D= 29251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1473.07108470340 -1473.15547888170 -0.084394178304 -1473.34912030921 -0.193641427509 -1473.34934212425 -0.000221815037 -1473.35928622682 -0.009944102569 -1473.35985020244 -0.000563975620 -1473.35990452163 -0.000054319192 -1473.35991073929 -0.000006217659 -1473.36002316223 -0.000112422938 -1473.36002341882 -0.000000256593 -1473.36002335551 0.000000063312 -1473.36002351934 -0.000000163836 -1473.36002352303 -0.000000003688 -1473.36002352321 -0.000000000181 -1473.36002352323 -0.000000000013 -1473.36002352323 -0.000000000006 -1473.36002352 16 1.468327564710e+03 -6.235830347839e+03 1.910613542937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00980547e+00 3.57726841e-01 4.45781653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 16 7 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 0.047377064 -0.008237348 0.001457427 -0.023242944 -0.000765946 -0.029566930 0.010791923 0.019900494 -0.008080009 -0.008290452 -0.010588466 0.010664403 -0.003163288 -0.012245838 0.005657502 -0.001772350 -0.007940084 0.008072332 0.003247365 0.007144590 -0.008359622 0.004140955 0.008905816 -0.006025977 0.007785099 0.001878136 0.011912260 -0.010983841 0.006771788 -0.004557659 -0.006420541 -0.001437360 -0.002110450 -0.005563498 0.002425580 0.002510730 0.011751276 -0.000631344 0.017731932 0.002443101 -0.004440705 -0.003547342 0.003192958 0.002543453 0.004644260 -0.022607949 0.004161768 -0.001043099 -0.007909675 -0.011803413 0.003544024 0.001344738 0.004008952 0.000813486 0.001367998 0.004086155 0.003881998 0.000405289 -0.002075127 -0.002136898 0.001292091 0.000181127 -0.003111891 -0.000010916 0.001215614 0.000957008 -0.006707869 0.005020948 0.005467776 -0.007624491 -0.003785980 -0.004750299 -0.000576242 -0.000666702 -0.001402502 0.001571393 -0.000509650 -0.001501154 0.004749320 -0.002235233 -0.000542311 0.002313248 -0.001766355 -0.001223787 0.002493072 0.000770416 0.001740886 -0.002802335 0.001353138 -0.002072149 -0.001603581 -0.000011778 0.000595695 0.001387717 -0.001606638 -0.001364245 0.001767392 0.000945631 0.001611907 -0.003398687 0.002518644 -0.000757323 0.002573088 -0.000939061 -0.003559836 0.000683572 -0.002145222 0.004449858 0.047377064 0.008258562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1473.37568773784 -1473.37568833653 -0.000000598693 -1473.37583246931 -0.000144132784 -1473.37583221805 0.000000251264 -1473.37583266785 -0.000000449802 -1473.37583285162 -0.000000183769 -1473.37583287684 -0.000000025217 -1473.37583287704 -0.000000000205 -1473.37583287710 -0.000000000061 -1473.37583287710 0.000000000004 -1473.37583288 10 1.467806527921e+03 -6.199571589518e+03 1.892712880239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V 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-0.27061 -0.10616 -0.59070 1.94442 0.13517 -0.94917 0.78376 -0.09626 0.28474 0.27734 -0.08900 0.00830 0.20747 0.01689 0.07536 0.02659 0.03060 0.00206 0.01769 0.03874 0.02425 -0.02993 0.04814 -0.03501 0.22874 0.00014 -0.00024 0.00057 -0.10131 -0.00139 -0.00413 -0.04843 -0.09707 0.01759 -0.01883 0.02386 0.00046 -0.03655 0.01807 -0.10436 0.00355 -0.00077 0.00008 0.00096 -0.00075 -0.02080 -0.00026 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22403 0.97446 1.01055 1.08536 0.92860 1.78298 1.80185 1.80286 0.22891 0.22784 0.22758 0.67094 0.90689 0.92169 0.59636 0.96616 0.97804 0.74106 1.22734 0.97787 1.00854 1.07115 0.86652 1.80293 1.79681 1.79517 0.21086 0.21158 0.21199 0.74880 0.67347 0.65057 0.75530 0.55955 0.54293 1.15935 0.83097 0.82803 0.71207 0.90062 1.09214 1.03625 0.02454 0.28475 0.18032 1.15917 0.83109 0.81253 0.74227 0.92911 1.09993 1.04190 0.08241 0.27729 0.19684 1.17431 0.81417 0.72983 0.63424 0.88581 0.91894 0.83646 0.07000 0.17815 0.11646 1.17433 0.81417 0.73085 0.63839 0.86004 0.86404 0.90937 0.08815 0.14153 0.16157 1.17429 0.81419 0.73195 0.63491 0.86535 0.87689 0.90119 0.06674 0.15472 0.15266 1.17429 0.81419 0.73151 0.63466 0.88919 0.90810 0.84617 0.07929 0.15647 0.13692 1.17438 0.81422 0.72075 0.79502 0.78943 0.85541 0.96346 0.09522 0.18155 0.26062 1.17441 0.81412 0.76700 0.29767 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26 27 28 29 30 31 32 33 34 35 36 Cl S N 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 -0.078931 0.147557 -0.049040 -0.172531 -0.358364 -0.382431 -0.372882 -0.370784 -0.650066 0.490045 -0.354060 -0.352679 -0.574014 -0.229954 -0.230493 -0.119867 -0.653442 0.193660 0.236515 0.213536 0.196314 0.221279 0.206158 0.207109 0.217304 0.243594 0.251521 0.219246 0.222349 0.271209 0.244997 0.247806 0.247253 0.226077 0.228159 0.217849 0.00000 -1.27178130e+00 5.20775355e-01 4.18676016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2325 1.3237 1.0642 3.6516 -148.3450 -113.1459 -111.4048 1.3694 -7.4330 5.1777 -24.0464 11.1527 12.8938 1.3694 -7.4330 5.1777 -43.4230 32.7391 2.8860 -9.0680 20.2965 41.4064 17.1475 11.5704 1.0869 21.4191 -12069.8261 -926.1215 -654.8711 346.4607 -408.1792 154.2414 3.8171 -149.2528 9.3328 -1916.3021 -1872.4650 -246.7362 35.4014 -67.8755 45.8520 0 -1473.3758329 6.513E-9 2.214E-4 -17.8779356,8.2917229,9.5862127,1.0181434,-5.526273,3.8494758 C01 [X(C13H19Cl1N2S1)] -1.2717813 0.5207754 0.418676 @ 0.000416754 -0.000114703 0.000022718 0.000284962 0.000114284 0.000051925 0.000437046 -0.000835681 0.000356325 0.000380612 -0.000211664 0.000098789 0.000184585 0.000309975 -0.000177358 0.000143558 0.000361912 -0.000242954 -0.000248134 0.000008683 0.000306073 -0.000112638 -0.000115937 -0.000162305 -0.001032302 -0.000074244 -0.000481976 -0.000245354 0.000166403 -0.000070142 -0.000116374 0.000107671 -0.000035804 -0.000107048 -0.000005148 0.000124098 -0.000045454 -0.000289412 0.000176686 0.000348687 -0.000210506 -0.000119559 0.000514571 -0.000046932 0.000095518 -0.000850859 0.000258644 0.000033838 -0.000052098 0.000220871 -0.000089441 -0.000049897 -0.000087838 -0.000015638 -0.000038447 -0.000021309 -0.000072911 -0.000044215 0.000029690 0.000066104 -0.000056326 -0.000020499 0.000088590 0.000046500 0.000068040 -0.000051538 0.000106771 -0.000142228 -0.000062066 0.000120542 -0.000017607 0.000067980 -0.000011014 0.000064703 0.000016535 0.000174332 0.000122092 0.000210227 0.000007772 0.000097061 0.000068897 -0.000119901 0.000097805 -0.000048407 -0.000084437 -0.000062256 -0.000054868 0.000017442 0.000198715 -0.000051015 0.000040795 0.000069895 0.000015657 -0.000036054 0.000079315 0.000048913 -0.000035366 -0.000040410 -0.000074657 0.000052688 -0.000026557 0.000034654 -0.000041736 0.000014607 0.000018192 0.000050039 -0.000067439 -0.000091080 251.67049999999983 AuxInfo=1/0/N:17,13,14,15,11,12,5,6,7,8,9,16,10,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36ClSNNCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000232253 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.67049999999983 0 1 AuxInfo=1/0/N:17,13,14,15,11,12,5,6,7,8,9,16,10,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36ClSNNCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5081.inp" -scrdir="/scratch/" chk=000232253-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 000232253 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 35 32 14 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 34.9688527 31.9720718 14.0030740 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 3 0 2 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 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| 0.001136 0.000250 0.084985 0.028888 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.738823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.6763645033 224 508 224 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:17,13,14,15,11,12,5,6,7,8,9,16,10,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36ClSNNCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.473542 0.000000 8.986003 2.812946 0.000000 6.101005 5.517985 2.895470 0.000000 8.378193 3.375183 1.476091 2.503040 0.000000 8.370272 4.147989 1.477795 2.503286 2.422195 0.000000 6.962059 4.595326 2.478319 1.482691 1.535801 2.895379 0.000000 6.948730 5.205842 2.480745 1.479458 2.894802 1.538980 2.484516 0.000000 10.425902 1.903664 1.460367 4.325379 2.469146 2.479297 3.802685 3.811594 0.000000 4.684997 6.869031 4.303713 1.416974 3.805466 3.803501 2.503760 2.496724 5.740928 0.000000 4.118807 7.522368 5.206183 2.486916 4.358083 4.985379 2.932490 3.819283 6.608063 1.431980 0.000000 4.118754 7.863760 5.190050 2.487389 4.990290 4.357406 3.808770 2.900655 6.602525 1.431811 2.438314 0.000000 11.279903 1.898477 3.249024 5.613471 4.125825 4.331997 4.881575 5.062933 2.876122 6.843374 7.607903 7.644717 0.000000 2.804937 8.916017 6.581955 3.778514 5.765825 6.251078 4.335113 4.974045 7.996640 2.480826 1.408848 2.817363 8.921192 0.000000 2.804118 9.207054 6.569881 3.779380 6.258467 5.762690 4.971292 4.308945 7.992709 2.481213 2.817508 1.409555 8.953787 2.441069 0.000000 1.826807 9.668707 7.159781 4.274348 6.576435 6.569888 5.176115 5.163916 8.599107 2.858192 2.434700 2.434617 9.521205 1.406499 1.405787 0.000000 11.974014 2.820273 4.559130 6.640381 5.144744 5.729230 5.731009 6.275232 4.261007 7.754236 8.336720 8.616649 1.535678 9.595439 9.841168 10.280116 0.000000 8.478013 3.986238 2.147826 2.829196 1.119500 2.706941 2.177839 3.313374 2.839747 4.038525 4.529829 5.201599 5.026444 5.892106 6.423764 6.707656 6.103334 0.000000 9.077642 2.871758 2.104477 3.442133 1.104672 3.373474 2.166032 3.888335 2.633605 4.643557 4.980388 5.905009 3.820564 6.371795 7.119350 7.311479 4.599596 1.803665 0.000000 9.054400 4.296670 2.118484 3.438294 3.381516 1.105652 3.891634 2.162368 2.666525 4.633651 5.907061 4.951057 4.212500 7.113322 6.341546 7.291502 5.685792 3.717360 4.205343 0.000000 8.463037 4.689677 2.155675 2.826325 2.713666 1.119236 3.315606 2.174764 2.858051 4.031592 5.153006 4.567321 5.208842 6.379444 5.916107 6.694532 6.626467 2.515406 3.718909 1.799881 0.000000 7.138353 4.502747 2.799601 2.142667 2.172379 3.397368 1.113507 2.868785 4.075000 2.929388 3.272648 4.123837 4.432944 4.578859 5.222951 5.404313 5.076468 3.090844 2.432235 4.214668 4.078152 0.000000 6.690976 5.267467 3.405091 2.123722 2.140382 3.844873 1.101014 3.415759 4.596704 2.687498 2.574855 4.113021 5.745873 3.926508 5.071564 4.990741 6.463432 2.415129 2.505898 4.895742 4.051384 1.792328 0.000000 6.669299 6.153750 3.405980 2.118489 3.841015 2.140307 3.414458 1.102357 4.606382 2.676758 4.095035 2.571111 6.008019 5.049420 3.915347 4.970873 7.272346 4.042939 4.890346 2.496205 2.401656 3.881249 4.205762 0.000000 7.122212 5.207207 2.807700 2.143633 3.403354 2.177203 2.875424 1.113991 4.089296 2.923762 4.184602 3.176651 4.663112 5.264384 4.505016 5.390188 5.765266 4.081510 4.217311 2.430580 3.089554 2.820896 3.885785 1.795280 0.000000 10.787667 2.414475 2.173527 4.745028 2.705425 3.009075 4.196383 4.405606 1.113770 6.144330 6.922595 7.064834 3.829125 8.310104 8.429542 8.972147 5.105553 2.645841 2.823049 3.327203 2.976738 4.675494 4.800075 5.102915 4.893245 0.000000 10.870906 2.477392 2.100125 4.835301 3.398060 2.584373 4.578029 3.997980 1.103347 6.223829 7.248333 6.888965 2.980652 8.598510 8.298154 9.054227 4.481199 3.738860 3.691701 2.297058 2.997047 4.802544 5.470997 4.635370 4.178351 1.802898 0.000000 4.946180 7.112812 5.066484 2.752373 3.980430 5.139078 2.623501 4.207095 6.383953 2.204278 1.092229 3.445524 7.358564 2.141479 3.908812 3.405635 7.985574 4.142863 4.409358 6.141115 5.300164 2.965332 1.917530 4.689136 4.591288 6.626143 7.156988 0.000000 4.945571 7.746145 5.036886 2.754175 5.145053 3.986174 4.181831 2.571336 6.374520 2.204493 3.445590 1.092227 7.422008 3.908476 2.141771 3.405155 8.496297 5.380522 6.125420 4.367829 4.232762 4.479252 4.707407 1.938131 2.778703 6.893446 6.488931 4.379649 0.000000 10.222839 2.444335 2.670096 4.676557 3.557157 3.627778 4.055520 4.120185 2.813518 5.844696 6.647954 6.600386 1.103710 7.929569 7.890874 8.476197 2.200204 4.555413 3.447915 3.586219 4.617095 3.538456 4.994257 5.086232 3.627767 3.875420 2.981128 6.481891 6.388490 0.000000 11.881172 2.473147 3.715299 6.183110 4.839293 4.546662 5.650272 5.396924 3.138915 7.431199 8.332657 8.089802 1.104269 9.633688 9.425312 10.120332 2.193862 5.650323 4.683335 4.159625 5.398089 5.278946 6.586040 6.218128 4.973830 4.083465 2.842904 8.180520 7.725754 1.802860 0.000000 2.938682 9.516204 7.343582 4.656583 6.382220 7.151172 4.970494 5.945030 8.722856 3.467104 2.172194 3.911740 9.590848 1.094407 3.433895 2.175839 10.156410 6.477605 6.859970 8.061454 7.258260 5.170280 4.369147 6.091673 6.229040 8.985808 9.405040 2.453761 5.002750 8.635497 10.373969 0.000000 2.937862 9.995823 7.323791 4.657557 7.159672 6.380051 5.935086 4.935657 8.716020 3.467366 3.911848 2.172716 9.642994 3.434071 1.094398 2.175345 10.564104 7.321685 8.061153 6.820485 6.523877 6.159519 6.115984 4.362619 5.059261 9.181525 8.911957 5.003086 2.453816 8.570431 10.026195 4.340119 0.000000 13.016706 3.012890 5.262581 7.559877 5.845720 6.477922 6.601373 7.182697 4.690262 8.729176 9.298777 9.623892 2.196764 10.584972 10.873237 11.306810 1.105008 6.708767 5.211999 6.391982 7.292094 6.027026 7.285898 8.166654 6.743742 5.393787 4.864868 8.894239 9.489545 3.121586 2.561066 11.123555 11.605416 0.000000 11.523694 3.023673 4.599264 6.395697 4.867529 5.873070 5.321822 6.277811 4.498459 7.431278 7.838073 8.407349 2.190056 9.071767 9.569730 9.864733 1.104313 5.849844 4.179720 6.028385 6.744313 4.595792 5.915534 7.335996 5.810099 5.266843 4.953321 7.383658 8.427465 2.535642 3.112819 9.537531 10.364620 1.788745 0.000000 12.070620 3.813030 5.185063 7.027077 5.860985 6.188960 6.251344 6.568479 5.036965 8.039961 8.661229 8.774744 2.178039 9.845810 9.947323 10.433332 1.106248 6.878900 5.426676 6.037264 7.174778 5.482698 7.037842 7.515591 5.892787 5.976250 5.114641 8.402277 8.603462 2.567346 2.531973 10.432177 10.599559 1.786765 1.790552 0.000000 C13H19ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:17,13,14,15,11,12,5,6,7,8,9,16,10,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36ClSNNCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1074904 0.1137053 0.1114479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53713 LenC2= 9323 LenP2D= 29251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 206 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1473.09519855594 -1473.16687100224 -0.071672446298 -1473.36095634798 -0.194085345740 -1473.36489398283 -0.003937634853 -1473.37532385192 -0.010429869089 -1473.37567831925 -0.000354467332 -1473.37574674101 -0.000068421755 -1473.37576010404 -0.000013363027 -1473.37576316992 -0.000003065885 -1473.37576335096 -0.000000181040 -1473.37576335705 -0.000000006092 -1473.37576351607 -0.000000159021 -1473.37576352626 -0.000000010183 -1473.37576352677 -0.000000000517 -1473.37576352684 -0.000000000065 -1473.37576352682 0.000000000024 -1473.37576353 16 1.467806711721e+03 -6.199571690355e+03 1.892712850603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.20D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.10D+02 2.18D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.44D-01 1.58D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.13D-03 6.51D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.67D-07 2.91D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.39D-11 4.36D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.54D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.260 -4.155 144.711 -5.052 -13.192 143.686 416.261 -12.401 253.296 -20.312 -44.131 269.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2415.800S 2017-12-20T11:26:36.000+01:00 -100.69093 -88.06856 -14.02483 -14.00910 -9.95430 -9.95256 -9.95058 -9.94050 -9.93920 -9.93780 -9.93037 -9.92002 -9.91365 -9.91363 -9.90791 -9.90783 -9.89289 -9.16997 -7.66951 -6.99565 -6.98193 -6.98182 -5.69283 -5.68826 -5.67853 -0.88440 -0.85128 -0.79540 -0.74871 -0.72458 -0.71321 -0.68938 -0.68266 -0.65754 -0.62011 -0.60558 -0.57720 -0.55088 -0.54323 -0.52479 -0.50612 -0.49017 -0.44507 -0.44066 -0.43653 -0.43045 -0.41301 -0.40674 -0.40277 -0.39758 -0.39643 -0.38887 -0.38063 -0.37048 -0.35213 -0.34117 -0.33938 -0.33354 -0.33034 -0.32431 -0.32235 -0.31329 -0.30657 -0.30132 -0.28982 -0.26683 -0.25796 -0.23868 -0.23120 -0.18899 -0.18422 -0.16867 -0.04299 -0.02569 -0.00354 0.00308 0.02615 0.06232 0.06727 0.08543 0.09064 0.09294 0.10130 0.10577 0.10962 0.11752 0.12405 0.12897 0.13154 0.13550 0.14723 0.15250 0.15872 0.16235 0.16274 0.16610 0.17077 0.17738 0.18150 0.19083 0.19230 0.19457 0.20167 0.20783 0.20871 0.21890 0.22592 0.25134 0.25356 0.26178 0.27243 0.27641 0.28296 0.28534 0.29530 0.29770 0.30051 0.30783 0.31097 0.32527 0.33646 0.34209 0.34745 0.35488 0.35901 0.36504 0.37727 0.38284 0.38594 0.39376 0.39653 0.40622 0.41519 0.42405 0.42909 0.43353 0.44212 0.45744 0.46410 0.46967 0.48217 0.49662 0.50574 0.52574 0.53802 0.55865 0.58808 0.59614 0.60202 0.62077 0.62907 0.64491 0.64999 0.68065 0.69756 0.69850 0.70656 0.74391 0.75778 0.79673 0.80612 0.82646 0.83437 0.87038 0.88256 0.88381 0.90548 0.91642 0.94030 0.94623 0.96205 0.96368 0.97914 1.00111 1.02178 1.02855 1.03711 1.05030 1.06101 1.06879 1.08001 1.08253 1.09030 1.12732 1.13507 1.14359 1.15041 1.16376 1.18602 1.20569 1.24784 1.27573 1.27847 1.29308 1.36670 1.45078 1.50113 1.52395 1.55959 5.16089 5.17433 5.26358 5.88686 5.91772 5.92133 7.41544 8.81827 22.28080 22.48196 22.51527 22.53929 22.55498 22.55834 22.56863 22.61400 22.62838 22.63105 22.66573 22.69871 22.77456 31.51117 31.55740 191.65331 217.71997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S N 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 -0.078936 0.147641 -0.049206 -0.172514 -0.358202 -0.382289 -0.372882 -0.370879 -0.650132 0.490032 -0.354100 -0.352637 -0.573930 -0.230009 -0.230471 -0.119860 -0.653444 0.193642 0.236469 0.213519 0.196271 0.221304 0.206161 0.207095 0.217325 0.243626 0.251540 0.219236 0.222367 0.271150 0.244969 0.247816 0.247256 0.226077 0.228150 0.217845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N N C C C C C C C C C C C C C -0.078936 0.147641 -0.049206 -0.172514 0.071909 0.027501 0.054583 0.053541 -0.154967 0.490032 -0.134864 -0.130270 -0.057811 0.017807 0.016785 -0.119860 0.018628 0.00000 1.27637874e+00 -5.15776937e-01 4.10686310e-01 2.74260456e+02 -4.15496282e+00 1.44710669e+02 -5.05216770e+00 -1.31916779e+01 1.43685949e+02 -31.3149 -21.9964 -8.0911 -5.6011 0.0010 0.0018 0.0032 9.0073 29.4815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1909 -3.2623 29.1193 42.8440 65.7501 85.0398 93.9478 143.9137 153.4382 203.0871 214.5674 232.3860 241.3100 259.4854 279.5066 310.4642 327.3046 361.5317 385.5812 409.1583 432.5508 448.1024 470.8026 498.8358 546.1694 618.5342 626.8606 646.2612 682.3625 691.1072 730.0713 773.3416 787.6956 789.5511 804.0588 845.5260 896.6376 911.7887 925.1480 939.4513 979.6607 980.8967 995.2079 1001.5193 1035.2878 1052.5533 1064.7691 1069.1592 1085.2539 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