Gaussian 09 GINC-KIMIK2020 CBGUSER 000100826 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20073.inp" -scrdir="/scratch/" chk=000100826.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100826 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 5 6 9 7 8 24 10 11 26 7 14 15 8 16 17 18 19 20 21 10 22 23 12 13 25 27 28 29 30 31 32 1.229 1.4686 1.4685 1.4615 1.4647 1.4647 1.0194 1.3873 1.4455 1.016 1.5306 1.0991 1.0943 1.5307 1.0967 1.0984 1.0975 1.0957 1.0955 1.0975 1.515 1.0963 1.0967 1.523 1.5237 1.0967 1.0949 1.0958 1.0957 1.0955 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 10 10 11 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 2 2 2 10 10 22 1 1 4 4 4 4 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 9 9 8 24 24 11 26 26 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 4 9 9 12 13 25 13 25 25 27 28 29 28 29 29 30 31 32 31 32 32 110.5931 110.8304 110.8264 110.0568 109.536 109.5275 123.2643 119.0419 117.6238 110.7399 110.5253 112.7326 109.2777 106.5495 106.838 110.7426 109.7788 110.8651 108.4136 109.5948 107.3531 111.6995 109.961 108.6409 110.2654 109.1718 106.9687 111.6995 108.752 109.9194 109.1572 110.2358 106.9448 108.7454 110.6838 111.3755 106.9902 110.6743 108.2834 125.0607 123.0351 111.8905 110.3456 110.538 108.0002 111.2446 108.2387 108.3656 110.9624 111.2396 110.9652 108.1698 107.9266 107.4264 110.7249 110.9619 111.325 108.0356 107.4989 108.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 24 24 24 7 7 7 24 24 24 11 11 26 26 10 10 10 26 26 26 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 22 22 23 23 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 10 22 23 10 22 23 5 18 19 5 18 19 6 20 21 6 20 21 1 9 1 9 12 13 25 12 13 25 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 1 4 1 4 1 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 56.2557 -64.9908 175.5231 179.5765 58.33 -61.1561 -56.2502 -175.9287 65.6291 -179.5734 60.7481 -57.6941 59.9953 177.251 -62.2266 -176.8184 -59.5627 60.9597 55.9326 -66.829 176.4137 176.4049 53.6433 -63.114 -55.9255 -176.4619 66.7689 -176.4029 63.0608 -53.7085 -0.0107 -178.6921 -176.8924 4.4262 -88.2977 148.2244 29.8318 88.6253 -34.8525 -153.2451 -56.6065 65.9812 -176.7768 65.3737 -172.0386 -54.7966 -179.5346 -56.9469 60.2951 56.5951 176.8945 -65.9185 177.0894 -62.6112 54.5758 -66.0263 54.2731 171.4602 30.0058 -151.2817 -89.5789 89.1337 152.6518 -28.6356 178.7481 -60.776 58.7627 -58.1851 62.2909 -178.1704 60.7649 -178.7591 -59.2204 -58.0291 -177.9922 61.4976 179.0145 59.0514 -61.4588 60.1405 -59.8226 179.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6243 LenP2D= 20788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.85D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00448 0.00460 0.00674 0.00705 0.00942 0.00956 0.01008 0.01312 0.01406 0.01865 0.02462 0.02900 0.03672 0.03975 0.04260 0.04696 0.04759 0.04881 0.05037 0.05511 0.05530 0.05629 0.05681 0.05724 0.05802 0.06192 0.06255 0.06335 0.06612 0.07269 0.08504 0.08711 0.08868 0.08961 0.09225 0.09417 0.10210 0.11904 0.12575 0.13563 0.15253 0.15843 0.15917 0.15988 0.15995 0.16000 0.16007 0.16051 0.16194 0.17040 0.18042 0.18403 0.21453 0.21795 0.23358 0.24757 0.26746 0.28051 0.29184 0.30051 0.30240 0.30838 0.33383 0.33730 0.33843 0.33883 0.33967 0.34041 0.34059 0.34121 0.34134 0.34148 0.34161 0.34167 0.34177 0.34205 0.34233 0.34245 0.34280 0.34514 0.35979 0.36471 0.36955 0.38373 0.42334 0.44625 0.45096 0.47881 0.85307 RFO step: Lambda=-2.20085436D-08. 1 2 3 0.00204138 0.00000183 0.00000000 0.00000098 0.00000009 0.00000009 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 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 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 2.39290 2.80251 2.80188 2.76862 2.79946 2.79660 1.94253 2.62058 2.79936 1.93291 2.90792 2.11749 2.08666 2.90888 2.09175 2.11757 2.11023 2.08911 2.08949 2.11176 2.92220 2.09527 2.12916 2.92436 2.91311 2.08979 2.08931 2.09066 2.08482 2.08740 2.08657 2.09376 1.95310 1.98211 1.96103 1.94549 1.96511 1.96488 2.13711 2.07940 2.06453 1.92059 1.94365 1.89315 1.89841 1.90725 1.90044 1.92227 1.89710 1.95009 1.91227 1.89213 1.88952 1.90548 1.96761 1.90452 1.88226 1.90962 1.89370 1.90086 1.90615 1.96795 1.90982 1.88478 1.89365 1.98010 1.88658 1.96667 1.86945 1.89590 1.85872 2.13379 2.16683 1.98165 1.93642 1.91333 1.84564 1.96041 1.88615 1.91819 1.92816 1.93679 1.92067 1.88892 1.88974 1.89849 1.94069 1.92314 1.94017 1.88944 1.89339 1.87500 0.98911 -1.11744 3.07469 -3.05110 1.12555 -0.96551 -0.99387 -3.08901 1.11013 3.03523 0.94009 -1.14395 1.08434 -3.12837 -1.07922 -2.95993 -0.88945 1.15970 1.04597 -1.04556 3.13232 -3.00969 1.18196 -0.92334 -1.04710 -3.13191 1.04467 3.00843 0.92362 -1.18298 0.01712 -3.08034 -3.05277 0.13296 -1.49439 2.61355 0.54655 1.57608 -0.59917 -2.66617 -0.99342 1.14999 -3.07661 1.14013 -2.99965 -0.94306 -3.07040 -0.92699 1.12960 1.00010 3.08263 -1.14247 3.08604 -1.11462 0.94346 -1.13841 0.94411 3.00220 0.60277 -2.58393 -1.47755 1.61894 2.80436 -0.38233 3.08146 -1.10656 0.99566 -1.05338 1.04178 -3.13918 1.06553 -3.12249 -1.02027 -1.01236 -3.10740 1.09912 3.10956 1.01453 -1.06214 1.00909 -1.08595 3.12057 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00011 0.00020 0.00015 0.00016 0.00003 -0.00007 0.00003 -0.00001 -0.00008 -0.00003 -0.00001 -0.00010 -0.00002 -0.00003 -0.00007 0.00000 -0.00001 -0.00007 -0.00014 -0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00015 -0.00007 -0.00020 -0.00007 -0.00029 -0.00024 -0.00003 -0.00001 0.00009 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00008 0.00004 0.00002 0.00005 0.00000 -0.00009 0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00009 -0.00013 0.00003 0.00015 0.00007 -0.00006 -0.00011 0.00016 -0.00003 -0.00003 0.00007 -0.00002 -0.00002 0.00003 -0.00004 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00000 0.00019 0.00021 0.00023 -0.00029 -0.00027 -0.00025 -0.00013 -0.00018 -0.00013 0.00027 0.00022 0.00027 -0.00034 -0.00038 -0.00042 -0.00080 -0.00083 -0.00087 0.00002 -0.00001 -0.00002 -0.00060 -0.00063 -0.00064 0.00003 0.00008 0.00008 0.00068 0.00073 0.00073 0.00021 0.00034 -0.00078 -0.00066 0.00039 0.00046 0.00039 0.00137 0.00144 0.00137 -0.00020 -0.00019 -0.00010 -0.00020 -0.00019 -0.00010 -0.00024 -0.00023 -0.00014 0.00008 -0.00003 0.00005 0.00009 -0.00002 0.00006 0.00012 0.00002 0.00009 0.00205 0.00192 0.00215 0.00202 0.00198 0.00185 0.00002 0.00002 0.00003 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00006 0.00007 0.00012 0.00013 0.00014 0.00019 0.00015 0.00016 0.00021 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00008 0.00005 0.00001 0.00002 0.00007 -0.00008 -0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00007 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00008 0.00007 0.00004 0.00000 0.00001 -0.00004 0.00003 -0.00004 0.00007 -0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00004 0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00013 -0.00009 -0.00011 -0.00011 -0.00007 -0.00008 0.00010 0.00002 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0.00006 0.00008 0.00013 0.00016 0.00017 0.00011 0.00014 0.00016 2.39297 2.80262 2.80198 2.76882 2.79965 2.79677 1.94259 2.62051 2.79940 1.93290 2.90789 2.11742 2.08665 2.90881 2.09172 2.11751 2.11017 2.08910 2.08947 2.11169 2.92201 2.09525 2.12911 2.92434 2.91308 2.08979 2.08930 2.09063 2.08480 2.08740 2.08656 2.09374 1.95295 1.98205 1.96079 1.94534 1.96487 1.96466 2.13710 2.07946 2.06454 1.92053 1.94363 1.89316 1.89843 1.90729 1.90045 1.92225 1.89703 1.95005 1.91232 1.89218 1.88955 1.90548 1.96755 1.90444 1.88232 1.90968 1.89373 1.90083 1.90607 1.96788 1.90989 1.88485 1.89370 1.98009 1.88646 1.96657 1.86944 1.89611 1.85876 2.13375 2.16670 1.98182 1.93636 1.91328 1.84572 1.96043 1.88614 1.91822 1.92815 1.93675 1.92064 1.88896 1.88974 1.89852 1.94073 1.92314 1.94014 1.88939 1.89342 1.87500 0.98934 -1.11718 3.07494 -3.05139 1.12528 -0.96578 -0.99414 -3.08928 1.10989 3.03539 0.94025 -1.14377 1.08410 -3.12872 -1.07966 -2.96065 -0.89029 1.15878 1.04605 -1.04551 3.13242 -3.01023 1.18139 -0.92386 -1.04718 -3.13201 1.04462 3.00899 0.92416 -1.18240 0.01739 -3.08001 -3.05357 0.13222 -1.49374 2.61424 0.54719 1.57779 -0.59740 -2.66446 -0.99364 1.14972 -3.07677 1.13986 -2.99996 -0.94327 -3.07062 -0.92725 1.12944 1.00035 3.08280 -1.14216 3.08623 -1.11451 0.94371 -1.13813 0.94432 3.00254 0.60512 -2.58163 -1.47502 1.62141 2.80674 -0.38001 3.08145 -1.10655 0.99567 -1.05348 1.04170 -3.13926 1.06547 -3.12253 -1.02031 -1.01233 -3.10734 1.09920 3.10969 1.01468 -1.06196 1.00920 -1.08580 3.12073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.008133 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.369278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 5 6 9 7 8 24 10 11 26 7 14 15 8 16 17 18 19 20 21 10 22 23 12 13 25 27 28 29 30 31 32 1.2663 1.483 1.4827 1.4651 1.4814 1.4799 1.0279 1.3868 1.4814 1.0229 1.5388 1.1205 1.1042 1.5393 1.1069 1.1206 1.1167 1.1055 1.1057 1.1175 1.5464 1.1088 1.1267 1.5475 1.5416 1.1059 1.1056 1.1063 1.1032 1.1046 1.1042 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 10 10 11 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 2 2 2 10 10 22 1 1 4 4 4 4 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 9 9 8 24 24 11 26 26 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 4 9 9 12 13 25 13 25 25 27 28 29 28 29 29 30 31 32 31 32 32 111.9047 113.5666 112.3585 111.4685 112.5926 112.5795 122.4472 119.1407 118.2888 110.0419 111.3628 108.4695 108.7707 109.2773 108.8872 110.1379 108.6956 111.7319 109.5652 108.4112 108.2617 109.1759 112.7358 109.1209 107.8456 109.4129 108.5008 108.9113 109.2143 112.7552 109.4245 107.9898 108.4983 113.4516 108.0933 112.6817 107.1116 108.6271 106.4966 122.257 124.1504 113.5403 110.9484 109.6256 105.7475 112.3234 108.0686 109.9041 110.4752 110.9699 110.0464 108.2271 108.274 108.7753 111.1932 110.1878 111.1633 108.2567 108.4834 107.4296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 24 24 24 7 7 7 24 24 24 11 11 26 26 10 10 10 26 26 26 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 22 22 23 23 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 10 22 23 10 22 23 5 18 19 5 18 19 6 20 21 6 20 21 1 9 1 9 12 13 25 12 13 25 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 1 4 1 4 1 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 56.6716 -64.0245 176.1667 -174.815 64.489 -55.3199 -56.9447 -176.9872 63.606 173.9058 53.8633 -65.5435 62.1282 -179.2422 -61.8346 -169.5912 -50.9617 66.4459 59.9297 -59.9063 179.4685 -172.4424 67.7215 -52.9036 -59.9945 -179.4454 59.8551 172.3705 52.9196 -67.7799 0.9809 -176.4903 -174.9107 7.6181 -85.6222 149.7451 31.3148 90.3028 -34.3299 -152.7602 -56.9188 65.8895 -176.2768 65.3244 -171.8673 -54.0336 -175.9207 -53.1124 64.7213 57.3017 176.6218 -65.4589 176.817 -63.8629 54.0565 -65.2263 54.0938 172.0131 34.5361 -148.048 -84.6574 92.7584 160.6782 -21.906 176.5545 -63.4015 57.047 -60.3542 59.6898 -179.8618 61.0503 -178.9057 -58.4573 -58.0039 -178.0408 62.9752 178.1649 58.1281 -60.8559 57.8166 -62.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748554 0.000000 5.211309 2.898362 0.000000 2.322420 3.599516 6.211367 0.000000 3.013213 1.468560 2.479098 3.850207 0.000000 4.179338 1.468527 2.479167 4.776204 2.414608 0.000000 4.135627 2.468098 1.464679 5.341613 1.530628 2.852886 0.000000 5.044081 2.468173 1.464689 6.039451 2.852912 1.530700 2.400431 0.000000 2.415734 1.461469 4.253598 2.405621 2.412259 2.412174 3.771956 3.771991 0.000000 1.228977 2.419568 5.128184 1.387262 2.841912 3.738678 4.243263 4.885985 1.515028 0.000000 2.893206 4.857841 7.371603 1.445497 4.920200 6.136180 6.332430 7.312069 3.790688 2.492742 0.000000 3.514457 5.348760 7.439196 2.437184 4.976020 6.664983 6.274061 7.675326 4.540564 3.282011 1.523009 0.000000 4.260321 6.025888 8.636882 2.440597 6.235052 7.163194 7.705450 8.469822 4.762242 3.702480 1.523697 2.514548 0.000000 3.696727 2.120488 2.771473 3.897892 1.099073 2.715111 2.159068 3.284688 2.661391 3.219672 5.006508 4.930966 6.201474 0.000000 2.412560 2.143890 3.389740 3.461577 1.094325 3.387228 2.120047 3.835416 2.714392 2.513228 4.276287 4.175176 5.702281 1.761334 0.000000 4.488617 2.109327 3.407812 5.057353 3.366992 1.096688 3.831487 2.146225 2.668193 4.038798 6.429903 7.172703 7.328673 3.724360 4.226574 0.000000 4.749941 2.124159 2.781193 4.863612 2.724981 1.098392 3.295426 2.162686 2.661214 4.076988 6.269670 6.720836 7.184326 2.564177 3.746154 1.768545 0.000000 4.005914 2.775628 2.108895 5.635645 2.170520 3.296386 1.097537 2.706230 4.119276 4.404558 6.523109 6.536207 7.950589 3.069447 2.433472 4.085554 3.999733 0.000000 4.724902 3.406755 2.090866 5.809257 2.155192 3.833431 1.095681 3.345384 4.560424 4.856820 6.666519 6.354444 8.066628 2.446801 2.438244 4.862016 4.087866 1.762677 0.000000 6.064588 3.406583 2.092160 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85923 0.97155 0.84127 1.29252 1.06318 1.05062 0.43056 0.33486 0.23999 1.15939 0.83084 0.83606 0.74355 0.89563 0.90499 1.22242 0.04414 0.01929 0.37442 1.15937 0.83097 0.83948 0.74950 0.92530 0.90586 1.21731 0.10831 0.06265 0.47117 1.15916 0.83111 0.82611 0.70213 0.98382 1.11957 1.01864 0.11670 0.39819 0.21393 1.17425 0.81418 0.73202 0.61316 0.92424 0.81659 0.92443 0.11464 0.06378 0.16088 1.17428 0.81417 0.73446 0.59797 0.83445 0.89880 0.92347 0.03120 0.15037 0.18989 1.17428 0.81420 0.73224 0.62331 0.82771 0.90117 0.92618 0.08190 0.16409 0.21025 1.17428 0.81420 0.73188 0.62217 0.91108 0.81521 0.92888 0.16796 0.07464 0.20050 1.17423 0.81408 0.73270 0.64266 0.83511 0.92315 0.92446 0.07614 0.19317 0.19440 1.17448 0.81400 0.78900 0.22728 0.88022 0.79161 0.83692 0.09257 0.13021 0.06833 1.17429 0.81423 0.73580 0.50516 0.79795 0.86763 0.95410 0.00148 0.00986 0.17513 1.17423 0.81429 0.72894 0.66594 0.93302 0.87764 0.91439 0.23512 0.13209 0.19842 1.17421 0.81429 0.72596 0.68746 0.89815 0.91461 0.91571 0.17360 0.21261 0.19948 0.51857 0.29871 0.51718 0.24127 0.51929 0.27033 0.51873 0.29471 0.51903 0.27525 0.52056 0.26961 0.52060 0.26852 0.51964 0.28127 0.51500 0.23423 0.52023 0.29396 0.51501 0.22227 0.51654 0.23397 0.49983 0.20800 0.51427 0.27385 0.51409 0.28738 0.51332 0.23790 0.51368 0.25157 0.51305 0.26031 0.51472 0.28338 1.3772 1.2296 2.6304 3.2136 -67.2377 -75.7932 -87.5626 1.4271 7.6898 1.9467 9.6268 1.0713 -10.6980 1.4271 7.6898 1.9467 -7.2047 4.3095 -0.5614 -12.0364 -3.5817 -25.7079 7.0033 5.8995 -5.2327 -4.5312 -3718.2502 -582.0372 -272.5773 19.1214 49.3508 22.3571 -8.8691 2.8058 -0.5389 -747.9771 -757.5715 -147.0359 30.9339 -7.4698 4.2484 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 0 166.11579999999998 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941308 0.000000 5.418126 2.861840 0.000000 2.323994 3.677319 6.327284 0.000000 3.327686 1.483024 2.461718 4.012987 0.000000 4.340522 1.482693 2.456867 4.879070 2.457310 0.000000 4.392819 2.476177 1.481410 5.484844 1.538805 2.892849 0.000000 5.198285 2.477776 1.479896 6.144844 2.897669 1.539310 2.447327 0.000000 2.488598 1.465091 4.256853 2.455048 2.466427 2.448989 3.807876 3.797826 0.000000 1.266270 2.518134 5.239050 1.386754 3.033899 3.835721 4.393133 4.978572 1.546363 0.000000 2.863055 4.977877 7.554632 1.481360 5.156118 6.273211 6.545488 7.453727 3.865950 2.514329 0.000000 3.448501 5.476002 7.682165 2.495674 5.223823 6.859207 6.504037 7.873082 4.640612 3.304680 1.547503 0.000000 4.260485 6.135280 8.790349 2.470789 6.436359 7.281185 7.896193 8.596129 4.839177 3.733394 1.541551 2.565808 0.000000 4.078311 2.160002 2.745313 4.171325 1.120525 2.774649 2.175586 3.342980 2.796536 3.501894 5.367391 5.350194 6.505270 0.000000 2.687728 2.110973 3.415472 3.535662 1.104211 3.399603 2.170052 3.874877 2.673834 2.620881 4.446737 4.335156 5.838763 1.809945 0.000000 4.535488 2.115598 3.416738 5.066213 3.404371 1.106904 3.879255 2.176211 2.644776 4.038605 6.451641 7.254720 7.340634 3.782949 4.212463 0.000000 4.998680 2.164348 2.733762 5.070710 2.776706 1.120567 3.334284 2.171339 2.788946 4.267447 6.523101 7.058594 7.404757 2.624337 3.785875 1.805066 0.000000 4.135883 2.751287 2.172615 5.665799 2.160580 3.317318 1.116686 2.749576 4.076764 4.441995 6.602491 6.597515 8.028103 3.084299 2.434905 4.107688 4.031849 0.000000 5.039943 3.428866 2.118877 6.007890 2.172768 3.882840 1.105511 3.399071 4.626470 5.056530 6.958085 6.675055 8.326524 2.460040 2.530194 4.919724 4.132343 1.803499 0.000000 6.222491 3.430391 2.118897 7.023217 3.888985 2.173507 3.400351 1.105708 4.611337 5.918150 8.386725 8.860355 9.446073 4.143783 4.917638 2.530798 2.455453 3.761606 4.223246 0.000000 5.023570 2.752093 2.172147 6.338769 3.319563 2.163518 2.749424 1.117493 4.066093 5.050162 7.548453 8.016140 8.752184 4.037597 4.097024 2.449833 3.083587 2.579083 3.760663 1.804287 0.000000 2.947620 2.094004 4.803720 2.959162 3.405149 2.608421 4.568911 4.013449 1.108769 2.151643 4.299991 5.335751 5.075791 3.781814 3.685554 2.316462 3.040234 4.722407 5.496716 4.688001 4.155658 0.000000 3.346470 2.165414 4.556805 2.507906 2.794099 2.809072 4.228890 4.241016 1.126700 2.184879 3.983017 4.681072 4.738887 2.656769 3.090333 3.107154 2.683559 4.739792 4.903768 4.921116 4.750679 1.791170 0.000000 6.272798 3.844492 1.027943 7.310891 3.379467 3.375614 2.102688 2.101184 5.265062 6.196723 8.497111 8.554653 9.769924 3.651642 4.233222 4.236099 3.639806 2.558658 2.409676 2.409734 2.558229 5.778478 5.584399 0.000000 2.498251 5.086613 7.706231 2.075229 5.390167 6.416840 6.659528 7.510677 4.077813 2.598527 1.105869 2.163163 2.181761 5.809562 4.636566 6.501492 6.841339 6.532207 7.146488 8.477297 7.440782 4.368842 4.469311 8.612425 0.000000 3.226091 3.875548 6.428830 1.022854 4.213121 4.873288 5.745106 6.244593 2.561145 2.085847 2.162597 3.043180 2.632334 4.119187 3.929549 5.065698 4.843976 6.098945 6.244426 7.022381 6.595414 3.036828 2.163554 7.439699 2.963890 0.000000 4.212638 6.496634 8.686740 3.452258 6.242058 7.903856 7.453067 8.885810 5.667313 4.255515 2.194112 1.105614 2.827448 6.412551 5.297499 8.265964 8.144670 7.463282 7.583222 9.893546 8.964199 6.295083 5.755232 9.530589 2.511923 4.016572 0.000000 4.173286 5.698820 7.751061 2.795955 5.314890 6.991073 6.641278 8.041345 4.853047 3.760030 2.200940 1.106329 2.830098 5.207794 4.522366 7.466410 7.017446 6.909240 6.715321 8.975237 8.330162 5.629008 4.640176 8.631689 3.093869 2.984880 1.792073 0.000000 2.955132 4.967978 6.963229 2.730696 4.547932 6.410203 5.687386 7.257483 4.401853 3.072188 2.186855 1.103239 3.517051 4.797850 3.551979 6.898445 6.699895 5.706990 5.803331 8.290872 7.347018 5.203608 4.597845 7.775931 2.487216 3.417860 1.790100 1.796325 0.000000 4.422785 6.171959 8.947744 2.725924 6.716024 7.192871 8.177134 8.571438 4.787461 3.847049 2.197205 3.528638 1.104606 6.834836 6.239379 7.087178 7.344461 8.278897 8.730890 9.359487 8.688138 4.778571 4.736300 9.945172 2.524146 2.818137 3.831316 3.851343 4.362061 0.000000 4.922017 7.075900 9.701350 3.430491 7.306215 8.283673 8.719395 9.549913 5.836804 4.606990 2.184116 2.803324 1.104166 7.417249 6.607845 8.349466 8.452195 8.782866 9.097303 10.436384 9.649440 6.078091 5.799977 10.658289 2.537028 3.698933 2.613714 3.159747 3.811636 1.789838 0.000000 4.882713 6.344879 8.875241 2.766508 6.538663 7.406825 8.043660 8.761880 5.038428 4.146666 2.199373 2.841443 1.107970 6.415927 6.016035 7.539608 7.364041 8.321374 8.401906 9.560322 9.052748 5.362453 4.688291 9.865716 3.109729 2.539561 3.208127 2.656464 3.845855 1.795482 1.783163 0.000000 2.0489361 0.3139142 0.2939945 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6211 LenP2D= 20582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.92D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.698398931479 -592.802743544623 -0.104344613144 -592.887269379325 -0.084525834702 -592.338560745075 0.548708634250 -592.974682635249 -0.636121890174 -593.014301118145 -0.039618482896 -593.025118724872 -0.010817606728 -593.025375615721 -0.000256890849 -593.025388866159 -0.000013250438 -593.025179821444 0.000209044715 -593.025179834581 -0.000000013137 -593.025180047986 -0.000000213405 -593.025180142333 -0.000000094346 -593.025180170831 -0.000000028499 -593.025180171266 -0.000000000435 -593.025180171326 -0.000000000060 -593.025180171314 0.000000000013 -593.025180171 17 5.908960388561e+02 -3.087933550276e+03 1.051150247705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41817366e-01 4.83745769e-01 1.03488125e+00 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 8 7 7 7 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 0.006193928 -0.024572531 -0.041900360 0.001144376 0.004982712 -0.004045594 0.002148308 0.001659388 0.012811883 -0.008446054 0.004959660 -0.004353243 -0.011201248 -0.010611989 -0.004794881 -0.007166850 -0.002480610 -0.008757502 0.000984975 -0.006591396 0.003242024 -0.005486082 0.006053523 0.003266549 -0.009094688 -0.003945030 -0.013356898 0.012360821 0.022744307 0.038701771 0.011764863 -0.005350897 -0.004608405 -0.000706766 -0.010067236 0.000792761 0.001968093 0.006315000 -0.000540318 -0.001282700 -0.001160117 0.014800501 0.005880015 0.002933443 -0.005420246 0.001602259 0.005674578 -0.003402860 -0.001996066 0.000137609 0.014581494 0.006752231 0.000017996 -0.013142946 0.001325470 -0.006437680 0.003507727 -0.004710333 0.004721029 0.003793353 0.003586169 0.005890366 -0.013487150 -0.003686045 0.007592950 -0.001643184 0.003868611 0.002364622 0.015996067 -0.009553875 -0.004551788 0.002564893 -0.003016070 0.000080872 -0.006259321 -0.001790558 0.002391934 0.004777109 0.005861565 -0.003464945 -0.001707856 0.000739843 0.000689936 0.007213380 -0.004146503 -0.002455212 -0.002961488 0.000494673 0.006021280 -0.002854926 0.004613452 -0.002809979 -0.000953578 0.000994186 -0.000731795 0.008141245 0.041900360 0.009116909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.038577789663 -593.038592811192 -0.000015021529 -593.038592540065 0.000000271127 -593.038592870284 -0.000000330218 -593.038592900901 -0.000000030618 -593.038592902640 -0.000000001738 -593.038592902813 -0.000000000173 -593.038592902824 -0.000000000011 -593.038592903 8 5.900684230634e+02 -3.058481188076e+03 1.037017542990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 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 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 -18.722181 -14.019784 -13.984583 -13.972612 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97335 0.85810 1.29480 1.04833 1.03442 0.44888 0.35021 0.25207 1.15937 0.83091 0.83184 0.73714 0.88869 0.90397 1.22605 0.05361 0.03626 0.39156 1.15937 0.83105 0.83406 0.75119 0.92453 0.90376 1.21259 0.12677 0.07851 0.47692 1.15920 0.83110 0.82666 0.71583 0.97185 1.12493 1.00402 0.12158 0.42352 0.20321 1.17432 0.81419 0.73311 0.61668 0.91907 0.80740 0.90879 0.10043 0.07284 0.17136 1.17434 0.81419 0.73406 0.60490 0.82811 0.87907 0.92233 0.03260 0.13817 0.19546 1.17433 0.81424 0.73179 0.63405 0.82029 0.88348 0.92624 0.07559 0.14971 0.21827 1.17433 0.81422 0.73123 0.63502 0.90526 0.81083 0.91327 0.15604 0.07626 0.20246 1.17431 0.81413 0.72999 0.65881 0.82574 0.90794 0.91281 0.07041 0.18140 0.18939 1.17457 0.81406 0.78852 0.26160 0.87191 0.77230 0.82680 0.08137 0.13842 0.06165 1.17438 0.81423 0.73553 0.52861 0.77404 0.86234 0.94420 0.00441 0.01624 0.16302 1.17427 0.81433 0.72734 0.67989 0.92862 0.86223 0.91342 0.23297 0.12871 0.20530 1.17425 0.81432 0.72450 0.69900 0.89328 0.90877 0.90685 0.17859 0.20966 0.19883 0.50974 0.30953 0.51441 0.25722 0.51548 0.28377 0.50962 0.30601 0.51033 0.28656 0.51565 0.27929 0.51571 0.28026 0.51060 0.29362 0.50998 0.25094 0.50977 0.31951 0.50725 0.22624 0.51187 0.24213 0.49626 0.21507 0.50982 0.28040 0.50992 0.29364 0.50930 0.23853 0.50977 0.25806 0.50935 0.26641 0.50977 0.28970 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 O N N N 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 -0.251865 -0.059409 -0.298740 -0.381890 -0.318196 -0.323234 -0.427993 -0.418933 -0.464914 0.208795 -0.016983 -0.667087 -0.708054 0.180730 0.228378 0.200750 0.184367 0.203109 0.205054 0.204032 0.195778 0.239077 0.170711 0.266516 0.246004 0.288666 0.209780 0.196439 0.252173 0.232170 0.224246 0.200526 0.00000 3.92429516e-01 4.46446581e-01 1.15552893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9975 1.1348 2.9371 3.3029 -65.5781 -75.9115 -87.5082 1.9221 7.1320 0.6382 10.7545 0.4211 -11.1756 1.9221 7.1320 0.6382 -11.8219 4.9603 -0.5720 -14.3137 -5.4915 -19.5128 5.6565 5.7852 -5.0613 -1.0886 -3854.2686 -593.6999 -280.0567 35.4313 29.4087 26.0222 -11.4540 11.4938 -2.6270 -777.4841 -792.8067 -148.8608 15.2093 -9.6914 5.7579 0 -593.0385929 5.675E-9 1.703E-5 7.9957112,0.3130861,-8.3087973,1.4290057,5.3024846,0.4744685 C01 [X(C9H19N3O1)] 0.3924295 0.4464466 1.1555289 @ 0.000000026 0.000000861 -0.000011683 -0.000015008 0.000006970 -0.000039281 -0.000030255 -0.000005255 0.000049218 -0.000032777 -0.000017707 -0.000006415 0.000006967 -0.000033296 0.000040747 -0.000023168 0.000015689 0.000034050 0.000047103 -0.000029158 -0.000021279 0.000008091 0.000048654 -0.000027310 0.000054441 -0.000010305 0.000001787 -0.000004554 0.000019897 0.000042266 0.000021855 0.000001951 -0.000002947 -0.000005608 0.000008209 0.000001204 -0.000011514 -0.000012008 -0.000002622 -0.000001942 0.000006970 -0.000023906 -0.000008628 0.000002043 0.000005294 0.000004828 -0.000007399 -0.000001142 0.000001532 -0.000004443 -0.000024049 -0.000007471 0.000003613 0.000018869 -0.000005533 0.000006136 0.000000953 0.000000878 -0.000008788 -0.000003756 -0.000000575 -0.000009787 0.000017900 -0.000002721 -0.000004366 -0.000004642 -0.000010433 0.000008620 -0.000014467 -0.000003150 -0.000001865 -0.000008249 0.000002582 -0.000002323 0.000002528 0.000010964 0.000011360 -0.000009238 -0.000002501 -0.000003081 0.000001897 0.000000443 0.000001534 -0.000004328 0.000003144 -0.000000490 0.000003218 0.000003223 -0.000001025 -0.000003871 -0.000001449 0.000005035 -0.000002579 0.000001210 0.000003758 -0.000008166 166.11579999999998 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100826 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9656.inp" -scrdir="/scratch/" chk=000100826-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 000100826 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000129 0.000038 0.049464 0.017679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.858738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.3566111345 168 388 168 51 51 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 32 32 32 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 0 166.11579999999998 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941308 0.000000 5.418126 2.861840 0.000000 2.323994 3.677319 6.327285 0.000000 3.327687 1.483025 2.461718 4.012988 0.000000 4.340522 1.482693 2.456867 4.879071 2.457311 0.000000 4.392819 2.476178 1.481410 5.484845 1.538806 2.892849 0.000000 5.198286 2.477777 1.479896 6.144845 2.897669 1.539311 2.447327 0.000000 2.488598 1.465091 4.256853 2.455049 2.466427 2.448989 3.807876 3.797826 0.000000 1.266271 2.518134 5.239050 1.386754 3.033899 3.835721 4.393133 4.978572 1.546362 0.000000 2.863054 4.977876 7.554632 1.481359 5.156118 6.273211 6.545488 7.453726 3.865950 2.514329 0.000000 3.448501 5.476002 7.682165 2.495673 5.223823 6.859207 6.504037 7.873082 4.640611 3.304680 1.547502 0.000000 4.260484 6.135280 8.790349 2.470789 6.436359 7.281185 7.896193 8.596129 4.839177 3.733394 1.541551 2.565808 0.000000 4.078312 2.160002 2.745312 4.171325 1.120525 2.774649 2.175586 3.342980 2.796536 3.501894 5.367391 5.350194 6.505271 0.000000 2.687728 2.110973 3.415472 3.535661 1.104211 3.399603 2.170053 3.874877 2.673834 2.620881 4.446736 4.335155 5.838762 1.809945 0.000000 4.535489 2.115598 3.416738 5.066213 3.404372 1.106904 3.879256 2.176211 2.644777 4.038605 6.451641 7.254720 7.340634 3.782949 4.212464 0.000000 4.998681 2.164348 2.733762 5.070710 2.776705 1.120567 3.334284 2.171339 2.788947 4.267447 6.523101 7.058594 7.404757 2.624337 3.785875 1.805066 0.000000 4.135883 2.751287 2.172615 5.665799 2.160580 3.317318 1.116687 2.749576 4.076764 4.441995 6.602491 6.597515 8.028103 3.084299 2.434906 4.107688 4.031849 0.000000 5.039943 3.428867 2.118877 6.007890 2.172769 3.882840 1.105511 3.399071 4.626470 5.056530 6.958085 6.675054 8.326524 2.460040 2.530194 4.919725 4.132342 1.803499 0.000000 6.222492 3.430392 2.118898 7.023218 3.888986 2.173508 3.400352 1.105709 4.611338 5.918150 8.386726 8.860355 9.446074 4.143783 4.917639 2.530798 2.455453 3.761607 4.223247 0.000000 5.023570 2.752093 2.172148 6.338769 3.319563 2.163519 2.749424 1.117494 4.066093 5.050162 7.548453 8.016140 8.752184 4.037597 4.097024 2.449834 3.083587 2.579083 3.760663 1.804287 0.000000 2.947620 2.094003 4.803720 2.959162 3.405149 2.608420 4.568911 4.013449 1.108768 2.151642 4.299991 5.335751 5.075791 3.781813 3.685553 2.316462 3.040234 4.722407 5.496715 4.688001 4.155658 0.000000 3.346471 2.165414 4.556805 2.507906 2.794098 2.809072 4.228891 4.241016 1.126701 2.184878 3.983016 4.681071 4.738887 2.656769 3.090332 3.107154 2.683559 4.739792 4.903768 4.921116 4.750679 1.791170 0.000000 6.272798 3.844492 1.027943 7.310891 3.379467 3.375613 2.102687 2.101183 5.265062 6.196723 8.497110 8.554652 9.769923 3.651641 4.233222 4.236099 3.639805 2.558657 2.409676 2.409734 2.558228 5.778477 5.584398 0.000000 2.498251 5.086613 7.706231 2.075229 5.390167 6.416841 6.659529 7.510678 4.077813 2.598528 1.105868 2.163163 2.181760 5.809563 4.636566 6.501492 6.841339 6.532207 7.146488 8.477298 7.440782 4.368842 4.469312 8.612425 0.000000 3.226092 3.875547 6.428831 1.022855 4.213121 4.873288 5.745106 6.244594 2.561145 2.085847 2.162597 3.043180 2.632334 4.119188 3.929549 5.065698 4.843977 6.098946 6.244426 7.022382 6.595414 3.036827 2.163555 7.439699 2.963890 0.000000 4.212637 6.496634 8.686740 3.452258 6.242057 7.903855 7.453066 8.885810 5.667312 4.255515 2.194112 1.105615 2.827448 6.412550 5.297499 8.265964 8.144670 7.463282 7.583221 9.893546 8.964199 6.295082 5.755231 9.530588 2.511923 4.016572 0.000000 4.173286 5.698820 7.751061 2.795956 5.314890 6.991073 6.641279 8.041345 4.853047 3.760031 2.200941 1.106329 2.830098 5.207794 4.522366 7.466410 7.017446 6.909240 6.715321 8.975237 8.330163 5.629008 4.640176 8.631688 3.093869 2.984880 1.792073 0.000000 2.955131 4.967978 6.963229 2.730695 4.547932 6.410203 5.687386 7.257483 4.401853 3.072188 2.186855 1.103239 3.517050 4.797850 3.551978 6.898446 6.699895 5.706990 5.803331 8.290873 7.347018 5.203608 4.597844 7.775931 2.487216 3.417860 1.790099 1.796325 0.000000 4.422786 6.171959 8.947745 2.725924 6.716024 7.192872 8.177135 8.571438 4.787461 3.847049 2.197206 3.528638 1.104607 6.834837 6.239379 7.087179 7.344461 8.278897 8.730890 9.359488 8.688138 4.778571 4.736300 9.945172 2.524146 2.818137 3.831316 3.851344 4.362061 0.000000 4.922017 7.075900 9.701350 3.430491 7.306216 8.283674 8.719396 9.549914 5.836804 4.606990 2.184117 2.803324 1.104166 7.417250 6.607845 8.349466 8.452195 8.782867 9.097304 10.436384 9.649441 6.078091 5.799978 10.658288 2.537028 3.698933 2.613714 3.159747 3.811636 1.789838 0.000000 4.882713 6.344879 8.875241 2.766508 6.538663 7.406825 8.043660 8.761880 5.038428 4.146666 2.199373 2.841442 1.107970 6.415928 6.016034 7.539608 7.364041 8.321374 8.401906 9.560323 9.052748 5.362453 4.688291 9.865715 3.109728 2.539561 3.208127 2.656464 3.845855 1.795483 1.783163 0.000000 C9H19N3O 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 0 166.11579999999998 AuxInfo=1/0/N:12,13,7,8,5,6,9,11,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,13.1/rA:32O1NNNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s4s9;s4;s11;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0489360 0.3139141 0.2939945 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= 6786 NPrTT= 33741 LenC2= 6211 LenP2D= 20582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.92D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.723019189381 -592.815558808827 -0.092539619445 -592.873639641586 -0.058080832760 -592.439445049249 0.434194592337 -593.005725329632 -0.566280280383 -593.035622779519 -0.029897449886 -593.038490856186 -0.002868076667 -593.038578843130 -0.000087986944 -593.038586191338 -0.000007348207 -593.038598626409 -0.000012435072 -593.038598786673 -0.000000160263 -593.038598858829 -0.000000072157 -593.038598893067 -0.000000034238 -593.038598896544 -0.000000003477 -593.038598896863 -0.000000000319 -593.038598896899 -0.000000000036 -593.038598896914 -0.000000000014 -593.038598897 17 5.900683607074e+02 -3.058481082998e+03 1.037017512259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192975. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.26D+02 4.43D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 1.21D+01 9.99D-01. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 2.82D-02 1.98D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.49D-05 3.40D-04. 45 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 5.90D-10 3.29D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 3.38D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.370 1.584 112.631 -5.710 3.081 99.743 200.284 0.692 178.236 -14.331 16.425 192.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.600S 2017-07-25T04:45:45.000+02:00 -18.72218 -14.01979 -13.98458 -13.97261 -9.99163 -9.94085 -9.92873 -9.91244 -9.91148 -9.90883 -9.90647 -9.89525 -9.88378 -0.93628 -0.84830 -0.83838 -0.80166 -0.71078 -0.68132 -0.65723 -0.62341 -0.58706 -0.56814 -0.54082 -0.52678 -0.48565 -0.45907 -0.43921 -0.42549 -0.41587 -0.40056 -0.39600 -0.39259 -0.38801 -0.37029 -0.36361 -0.34673 -0.34490 -0.33617 -0.33388 -0.32056 -0.31599 -0.30469 -0.29822 -0.29454 -0.28698 -0.28538 -0.21080 -0.19125 -0.16295 -0.15731 -0.01739 0.05337 0.06886 0.08703 0.09087 0.10575 0.11205 0.11757 0.11844 0.12341 0.12616 0.14095 0.14452 0.15014 0.15476 0.15818 0.16401 0.16977 0.17719 0.18257 0.18460 0.18936 0.19082 0.19581 0.19807 0.20952 0.21378 0.21545 0.21867 0.22710 0.23503 0.25128 0.25969 0.27675 0.28754 0.28970 0.30225 0.32181 0.33016 0.33734 0.34160 0.34385 0.35010 0.36684 0.37118 0.37677 0.38278 0.38974 0.39884 0.42119 0.42680 0.45390 0.46236 0.47052 0.47335 0.49282 0.50935 0.53968 0.57228 0.58522 0.59264 0.63984 0.64861 0.65970 0.69726 0.74666 0.77432 0.81516 0.82475 0.84312 0.84695 0.85806 0.87275 0.89781 0.92105 0.94482 0.95301 0.96145 0.98214 0.98555 0.99844 1.01361 1.02256 1.04068 1.05798 1.09005 1.09338 1.10825 1.11889 1.13308 1.13511 1.14560 1.16395 1.19894 1.21776 1.22647 1.25636 1.26240 1.35439 1.45714 1.47028 1.49256 1.56087 1.74172 22.43795 22.50663 22.53046 22.57970 22.60634 22.62699 22.63377 22.64261 22.67446 31.49673 31.50261 31.54449 41.58399 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 O N N N 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 -0.251866 -0.059510 -0.298794 -0.381891 -0.318100 -0.323217 -0.428027 -0.418867 -0.464828 0.208771 -0.017054 -0.667037 -0.708045 0.180732 0.228356 0.200752 0.184374 0.203116 0.205058 0.204023 0.195767 0.239057 0.170686 0.266525 0.246021 0.288679 0.209769 0.196439 0.252164 0.232171 0.224247 0.200529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.251866 -0.059510 -0.032269 -0.093212 0.090988 0.061909 -0.019853 -0.019076 -0.055085 0.208771 0.228967 -0.008666 -0.051098 0.00000 3.98338255e-01 -4.93063033e-01 -1.13427791e+00 1.52369643e+02 1.58401350e+00 1.12630538e+02 -5.71048138e+00 3.08145985e+00 9.97431353e+01 -12.7243 -2.2807 -0.0004 0.0002 0.0006 11.5129 27.3584 39.2124 50.8591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3250 37.9993 50.8204 62.7875 127.1755 143.4641 199.8906 208.7424 234.9131 250.9967 259.5201 289.6540 322.5575 366.1852 386.1115 399.1647 451.7481 461.3415 471.8491 531.0807 557.2890 602.0873 694.5756 711.3124 775.3774 837.2756 849.8993 882.8550 896.4554 918.9808 927.6929 946.9453 958.5772 991.0975 1026.6905 1055.3654 1065.6901 1099.8821 1130.7528 1140.8160 1143.4262 1162.8094 1165.2084 1179.9686 1198.0642 1203.1523 1215.3774 1269.9508 1284.9223 1308.7957 1309.0512 1320.8323 1333.1664 1351.6481 1360.3060 1376.2072 1383.8605 1391.1976 1393.5658 1439.5858 1443.0369 1450.4920 1456.0643 1456.8750 1463.9444 1465.6028 1467.7376 1469.7262 1484.0437 1486.1105 1622.9041 2776.4262 2847.3934 2858.9277 2885.5452 2896.1358 2973.6801 2979.7985 2996.9249 3021.1775 3022.8305 3037.2426 3041.0378 3052.3675 3067.0630 3078.8534 3090.4443 3095.8466 3453.8562 3524.8286 3.6557 3.3920 3.5169 3.5685 3.5963 3.3812 2.3374 1.1020 2.8334 1.2376 1.9239 2.1062 3.3942 2.8997 1.9348 2.8040 2.6266 2.8946 2.4215 1.4123 1.7352 2.7011 1.6664 5.0099 3.8730 2.4876 1.5139 2.8598 2.7241 1.2276 2.2095 1.5374 2.1901 2.0833 2.3247 1.6998 1.8101 2.1545 2.2552 2.1288 2.0511 3.2765 2.4137 2.1117 1.2353 1.3779 1.3670 1.3292 1.4698 1.5223 1.3532 1.2407 1.3349 1.2562 1.4296 1.2154 1.3968 1.5095 1.2336 1.1008 1.3512 1.0949 1.0877 1.3297 1.1018 1.1429 1.0669 1.1262 1.1983 1.0527 7.2136 1.0709 1.0704 1.0693 1.0695 1.0686 1.0378 1.0362 1.0836 1.0896 1.0847 1.0897 1.0922 1.0885 1.0979 1.0987 1.0999 1.1000 1.0752 1.0772 0.0012 0.0029 0.0054 0.0083 0.0343 0.0410 0.0550 0.0283 0.0921 0.0459 0.0763 0.1041 0.2081 0.2291 0.1699 0.2632 0.3158 0.3630 0.3176 0.2347 0.3175 0.5769 0.4737 1.4935 1.3719 1.0275 0.6443 1.3133 1.2898 0.6108 1.1203 0.8123 1.1857 1.2057 1.4438 1.1155 1.2112 1.5356 1.6989 1.6323 1.5800 2.6102 1.9308 1.7323 1.0447 1.1752 1.1898 1.2630 1.4297 1.5363 1.3662 1.2753 1.3979 1.3522 1.5586 1.3562 1.5760 1.7213 1.4115 1.3441 1.6577 1.3573 1.3587 1.6628 1.3913 1.4465 1.3542 1.4333 1.5550 1.3698 11.1940 4.8636 5.1132 5.1494 5.2466 5.2810 5.4069 5.4211 5.7340 5.8598 5.8394 5.9228 5.9513 5.9754 6.0850 6.1361 6.1893 6.2118 7.5568 7.8856 1.8404 3.0351 2.2712 2.5463 7.6619 1.2199 1.6659 0.3029 1.1409 1.1523 3.5670 7.8966 4.1194 6.8497 0.2751 7.4677 15.8208 1.0722 21.3651 77.0772 75.0306 2.0587 71.2606 10.7660 8.7225 1.9724 0.3394 1.4811 3.0622 1.9515 2.2362 0.5366 22.9675 13.0552 10.4377 0.3900 11.3169 7.3974 26.1671 15.0187 4.2574 27.7885 32.1118 40.1128 31.1784 43.7182 26.4361 7.7496 14.6007 16.4642 6.4680 36.4241 13.5265 3.6171 3.8513 24.2010 2.1908 3.6597 31.7619 29.2497 2.9827 1.4844 11.2813 133.2059 22.0511 54.4661 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