Gaussian 09 GINC-KIMIK2023 CBGUSER 000186048 EM64L-G09RevD.01 10-Oct-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 297.6759999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17553.inp" -scrdir="/scratch/" chk=000186048.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 000186048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 4 5 5 5 6 6 6 7 7 8 8 9 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 3 9 12 11 8 10 21 10 14 15 10 11 9 13 11 16 17 22 23 24 25 26 27 28 29 30 18 31 19 32 20 33 20 34 1.7285 1.4997 1.7692 1.7884 1.2135 1.4115 1.433 1.0217 1.4467 1.4943 1.4936 1.3106 1.4392 1.3622 1.4799 1.4618 1.3947 1.3951 1.102 1.1289 1.0955 1.1043 1.1032 1.1006 1.1047 1.1038 1.1012 1.3994 1.0986 1.3986 1.0962 1.3969 1.0895 1.3972 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 8 8 10 10 10 14 10 5 5 9 2 2 8 5 5 6 4 4 7 2 2 16 8 8 8 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 2 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 12 10 21 21 14 15 15 11 9 13 13 8 11 11 6 7 7 7 9 9 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 106.591 105.0683 98.9853 119.3639 120.696 119.7647 112.0338 112.616 111.8746 121.1409 118.308 115.4935 126.1947 125.5527 111.4418 122.8437 112.3908 122.4701 125.0621 120.0687 124.0929 115.8244 119.0074 119.4004 121.4451 111.6819 110.8323 115.0912 104.2952 108.1724 106.0702 108.243 113.7964 110.7189 108.1867 107.4111 108.2694 109.3225 114.1699 108.623 107.2193 108.0279 109.3125 119.4771 120.8709 119.6518 119.7197 120.0268 120.2518 118.5564 120.6207 120.8229 118.3368 120.8507 120.812 118.7939 118.7449 122.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 3 3 9 9 10 10 21 21 8 8 21 21 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 11 11 10 10 5 5 13 13 5 5 5 9 9 9 2 2 8 8 2 2 17 17 2 2 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 34 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 9 9 9 9 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 8 11 16 17 16 17 9 13 9 13 6 7 6 7 5 7 5 7 25 26 27 25 26 27 28 29 30 28 29 30 5 6 4 9 2 11 2 11 22 23 24 22 23 24 4 7 4 7 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 18 11.7526 -163.7126 -97.0159 87.5189 176.0502 0.3947 -73.9541 110.3904 0.2319 179.5694 175.4081 -5.2544 174.8595 -2.1002 -0.3623 -177.322 79.9102 -103.2236 -152.932 23.9342 -170.131 69.5695 -52.6456 62.3139 -57.9856 179.7992 54.8993 -65.1803 172.5598 -177.8583 62.0621 -60.1978 2.1122 -174.4531 -179.0512 -0.3551 -173.4654 1.5093 7.2756 -177.7496 -93.9751 150.2023 29.8569 85.3021 -30.5205 -150.8659 -7.2552 174.1075 177.136 -1.5013 -176.2489 3.8974 -0.6857 179.4606 176.1751 -3.3415 0.6289 -178.8877 0.2653 -179.8555 -179.8792 0.0 -0.1522 -179.8813 179.3633 -0.3658 -179.8407 0.2057 0.2804 -179.6732 179.7838 -0.2625 -0.4869 179.4667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10447 LenP2D= 32683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00168 0.00502 0.00736 0.00882 0.01004 0.01285 0.01478 0.01554 0.01669 0.01696 0.01934 0.02110 0.02116 0.02119 0.02122 0.02129 0.02132 0.02154 0.02315 0.02542 0.02701 0.03526 0.05978 0.06802 0.07155 0.07313 0.07396 0.07586 0.07760 0.10443 0.15038 0.15292 0.15685 0.15826 0.15947 0.15985 0.15998 0.16000 0.16000 0.16018 0.16034 0.16285 0.16308 0.16404 0.16449 0.20274 0.22026 0.22824 0.23418 0.24119 0.24687 0.24811 0.24914 0.24972 0.25002 0.25057 0.25169 0.26156 0.27635 0.30598 0.31266 0.31873 0.32637 0.33050 0.33164 0.33264 0.33281 0.33461 0.33482 0.33636 0.33732 0.33843 0.34116 0.34205 0.34445 0.34867 0.34950 0.36955 0.37572 0.39457 0.39627 0.41624 0.41963 0.42525 0.43365 0.44734 0.45698 0.45951 0.46087 0.46488 0.47629 0.57251 0.61543 0.64058 0.96256 RFO step: Lambda=-1.40258054D-07. 1 2 3 0.00155563 0.00000313 0.00000000 0.00000298 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.44994 3.17418 3.60640 3.62682 2.41101 2.66326 2.65359 1.93049 2.61163 2.77792 2.78865 2.52350 2.65630 2.59958 2.84874 2.79417 2.66050 2.65349 2.09183 2.09016 2.09096 2.07912 2.09669 2.09663 2.07853 2.08971 2.09033 2.67430 2.06876 2.67135 2.07382 2.66401 2.06669 2.66302 2.06690 1.88301 1.78763 1.71238 2.11786 2.05242 2.11277 2.12678 2.08699 2.06940 2.10169 2.03451 2.01820 2.23026 2.17988 1.96460 2.13590 2.04181 2.13511 2.10626 2.13183 2.11187 2.03943 2.11575 2.01717 2.14764 1.92490 1.90896 1.93741 1.89075 1.88950 1.91164 1.89416 1.96034 1.95882 1.87105 1.86981 1.90534 1.88296 1.92756 1.92964 1.91124 1.90719 1.90502 2.06289 2.10477 2.11542 2.07202 2.07611 2.13498 2.07595 2.10200 2.10523 2.06971 2.10981 2.10363 2.07348 2.07179 2.13788 0.09650 -2.96601 -1.75222 1.46845 3.07754 0.01166 -1.27822 1.93908 0.01230 3.13350 3.13711 -0.02488 3.11108 -0.03276 -0.01315 3.12620 -0.00865 3.13514 3.13721 -0.00218 -3.11496 1.10272 -1.05192 0.02240 -2.04310 2.08545 -0.02684 -2.11516 2.05775 3.11887 1.03056 -1.07972 0.00068 3.13996 -3.08497 0.04610 -3.01797 0.03713 0.14688 -3.08120 -1.30641 2.89908 0.78774 1.81211 -0.26559 -2.37693 -0.15399 2.99800 3.06440 -0.06679 -3.08507 0.07200 -0.02496 3.13210 3.09074 -0.03773 0.02640 -3.10208 0.00820 -3.13643 3.13422 -0.01041 -0.01086 3.14083 3.11715 -0.01435 3.13902 0.00631 0.00046 -3.13225 -3.13769 -0.00498 -0.00616 3.12656 0.00004 0.00003 0.00005 0.00003 0.00008 0.00002 0.00004 -0.00002 -0.00005 0.00003 -0.00005 -0.00001 -0.00001 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 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 0.00004 0.00001 0.00008 0.00000 0.00007 0.00002 0.00015 -0.00003 -0.00001 0.00003 -0.00010 0.00001 -0.00003 -0.00008 0.00002 -0.00013 -0.00002 -0.00002 0.00001 -0.00008 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00007 -0.00003 0.00006 0.00001 0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00005 -0.00012 -0.00002 0.00015 -0.00013 -0.00017 0.00016 0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00006 -0.00012 0.00006 -0.00005 -0.00002 0.00007 0.00007 -0.00012 0.00005 -0.00005 -0.00002 0.00007 0.00002 -0.00002 -0.00012 -0.00005 0.00004 0.00014 -0.00003 -0.00009 -0.00013 -0.00028 0.00038 0.00016 -0.00001 0.00017 -0.00014 -0.00020 0.00025 -0.00007 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00005 0.00000 0.00005 -0.00007 0.00002 0.00005 -0.00004 -0.00005 0.00009 0.00018 0.00018 0.00019 0.00019 0.00000 -0.00006 -0.00011 -0.00016 -0.00008 0.00000 0.00074 0.00083 -0.00020 -0.00024 -0.00106 -0.00110 0.00072 0.00076 -0.00135 -0.00131 -0.00060 -0.00017 -0.00022 0.00146 0.00188 0.00183 0.00372 0.00387 0.00394 0.00172 0.00187 0.00194 0.00037 0.00032 0.00038 -0.00017 0.00028 0.00027 0.00018 0.00018 0.00009 0.00016 0.00007 0.00019 0.00025 0.00017 -0.00071 -0.00016 -0.00071 -0.00016 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00003 -0.00006 -0.00008 0.00000 -0.00006 -0.00001 -0.00008 0.00006 0.00000 0.00008 0.00001 0.00005 0.00000 0.00012 0.00006 -0.00008 -0.00003 -0.00002 0.00004 0.00011 0.00007 0.00016 0.00012 0.00007 0.00003 -0.00001 -0.00001 -0.00010 0.00009 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00002 0.00007 -0.00008 0.00001 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00009 0.00012 -0.00003 -0.00008 0.00010 0.00013 -0.00005 -0.00007 0.00001 -0.00003 0.00006 -0.00003 -0.00002 -0.00003 0.00006 0.00014 0.00002 -0.00016 -0.00006 0.00008 -0.00002 -0.00001 -0.00004 0.00004 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00003 0.00005 -0.00007 -0.00001 0.00001 -0.00001 0.00006 0.00018 -0.00008 -0.00028 0.00014 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00019 0.00013 -0.00013 0.00038 0.00048 0.00035 0.00046 0.00011 0.00011 -0.00018 -0.00019 -0.00019 -0.00026 0.00011 0.00004 0.00155 0.00161 0.00096 0.00103 -0.00255 -0.00259 -0.00256 -0.00197 -0.00201 -0.00198 0.00138 0.00158 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0.00005 0.00035 -0.00022 -0.00048 0.00039 -0.00009 -0.00005 -0.00004 0.00009 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00001 0.00006 -0.00005 -0.00005 0.00010 0.00025 -0.00002 0.00032 0.00006 0.00037 0.00042 0.00025 0.00029 0.00003 0.00011 0.00056 0.00064 -0.00039 -0.00051 -0.00094 -0.00106 0.00226 0.00238 -0.00040 -0.00028 -0.00315 -0.00277 -0.00278 -0.00052 -0.00013 -0.00015 0.00510 0.00545 0.00548 0.00253 0.00288 0.00291 0.00077 0.00065 0.00014 -0.00054 -0.00011 0.00017 -0.00020 0.00008 0.00087 0.00088 0.00094 0.00097 0.00097 0.00103 -0.00035 0.00032 -0.00060 0.00007 0.00004 0.00016 -0.00002 0.00010 -0.00006 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00011 -0.00013 0.00004 0.00006 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00004 -0.00007 3.45009 3.17426 3.60664 3.62694 2.41114 2.66331 2.65373 1.93045 2.61152 2.77804 2.78848 2.52350 2.65622 2.59946 2.84875 2.79400 2.66048 2.65348 2.09185 2.09015 2.09094 2.07911 2.09682 2.09649 2.07855 2.08985 2.09025 2.67435 2.06876 2.67144 2.07384 2.66404 2.06668 2.66303 2.06689 1.88290 1.78759 1.71238 2.11782 2.05250 2.11275 2.12675 2.08710 2.06933 2.10166 2.03444 2.01824 2.23029 2.17992 1.96445 2.13603 2.04191 2.13511 2.10617 2.13185 2.11183 2.03946 2.11569 2.01711 2.14775 1.92502 1.90895 1.93728 1.89070 1.88955 1.91166 1.89417 1.96030 1.95862 1.87076 1.87020 1.90549 1.88301 1.92791 1.92942 1.91076 1.90758 1.90493 2.06284 2.10473 2.11551 2.07198 2.07614 2.13500 2.07590 2.10201 2.10527 2.06964 2.10982 2.10368 2.07343 2.07174 2.13798 0.09675 -2.96602 -1.75190 1.46851 3.07792 0.01208 -1.27798 1.93937 0.01232 3.13361 3.13766 -0.02423 3.11068 -0.03326 -0.01410 3.12514 -0.00638 3.13752 3.13681 -0.00247 -3.11811 1.09996 -1.05470 0.02189 -2.04323 2.08531 -0.02174 -2.10970 2.06323 3.12140 1.03344 -1.07681 0.00145 3.14061 -3.08483 0.04556 -3.01808 0.03730 0.14668 -3.08112 -1.30554 2.89995 0.78867 1.81307 -0.26462 -2.37590 -0.15434 2.99832 3.06380 -0.06673 -3.08503 0.07215 -0.02499 3.13220 3.09068 -0.03775 0.02639 -3.10204 0.00821 -3.13644 3.13411 -0.01054 -0.01083 3.14089 3.11714 -0.01433 3.13901 0.00632 0.00048 -3.13221 -3.13771 -0.00502 -0.00620 3.12649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.008496 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.257348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 4 5 5 5 6 6 6 7 7 8 8 9 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 3 9 12 11 8 10 21 10 14 15 10 11 9 13 11 16 17 22 23 24 25 26 27 28 29 30 18 31 19 32 20 33 20 34 1.8256 1.6797 1.9084 1.9192 1.2758 1.4093 1.4042 1.0216 1.382 1.47 1.4757 1.3354 1.4057 1.3756 1.5075 1.4786 1.4079 1.4042 1.1069 1.1061 1.1065 1.1002 1.1095 1.1095 1.0999 1.1058 1.1062 1.4152 1.0947 1.4136 1.0974 1.4097 1.0936 1.4092 1.0938 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 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 3 3 9 8 8 10 10 10 14 10 5 5 9 2 2 8 5 5 6 4 4 7 2 2 16 8 8 8 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 2 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 12 10 21 21 14 15 15 11 9 13 13 8 11 11 6 7 7 7 9 9 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 107.8885 102.4239 98.1119 121.3447 117.5951 121.0531 121.8558 119.5758 118.5679 120.4179 116.5687 115.6346 127.7845 124.8979 112.5631 122.3783 116.9872 122.333 120.6797 122.1451 121.0013 116.8508 121.2233 115.5751 123.0504 110.2885 109.3755 111.0052 108.3322 108.2603 109.5287 108.5276 112.3191 112.2321 107.2034 107.132 109.1681 107.8857 110.4413 110.5601 109.5061 109.2738 109.1496 118.195 120.5942 121.2047 118.7178 118.9525 122.3252 118.9432 120.436 120.6206 118.5855 120.883 120.5289 118.8019 118.7049 122.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 12 12 3 3 9 9 10 10 21 21 8 8 21 21 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 11 11 10 10 5 5 13 13 5 5 5 9 9 9 2 2 8 8 2 2 17 17 2 2 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 9 9 9 9 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 8 11 16 17 16 17 9 13 9 13 6 7 6 7 5 7 5 7 25 26 27 25 26 27 28 29 30 28 29 30 5 6 4 9 2 11 2 11 22 23 24 22 23 24 4 7 4 7 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 5.5291 -169.9398 -100.3949 84.1362 176.3303 0.6681 -73.2369 111.1009 0.7046 179.5363 179.7429 -1.4254 178.2515 -1.8768 -0.7537 179.118 -0.4956 179.6305 179.7488 -0.1251 -178.4743 63.1813 -60.2704 1.2837 -117.0607 119.4875 -1.538 -121.1895 117.9002 178.6984 59.0468 -61.8634 0.0392 179.9062 -176.7557 2.6412 -172.9169 2.1275 8.4158 -176.5398 -74.8517 166.105 45.1341 103.8261 -15.2172 -136.1881 -8.8229 171.7728 175.5773 -3.827 -176.7615 4.1251 -1.4303 179.4562 177.0866 -2.1617 1.5124 -177.736 0.4696 -179.7041 179.5774 -0.5963 -0.6224 179.956 178.5993 -0.8223 179.8523 0.3614 0.0264 -179.4646 -179.7767 -0.2852 -0.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6759999999998 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268196 0.000000 6.814105 1.499710 0.000000 6.943747 2.866307 4.297093 0.000000 8.291380 4.066415 4.411111 4.037417 0.000000 9.744692 5.948876 6.592971 4.745719 2.392892 0.000000 8.066593 4.014611 5.051736 2.300847 2.405736 2.447280 0.000000 7.428147 2.790816 3.018667 3.593936 1.411457 3.707062 2.831753 0.000000 6.835640 1.769234 2.625752 2.366039 2.381493 4.195145 2.457845 1.362246 0.000000 8.566874 4.513302 5.233243 3.484580 1.432980 1.446746 1.310587 2.455446 2.760567 0.000000 7.147152 2.675429 3.890270 1.213502 2.824609 3.761928 1.439179 2.480442 1.461806 2.395770 0.000000 4.481954 1.788366 2.615700 3.393049 4.779395 6.603502 4.652348 3.591094 2.704953 5.186947 3.381556 0.000000 7.585544 3.278290 2.798160 4.897232 2.445453 4.829641 4.305331 1.479862 2.535085 3.774746 3.878197 3.958997 0.000000 9.593672 6.743761 7.376897 5.577872 3.090288 1.494298 3.371663 4.398688 4.989013 2.438865 4.625622 7.058924 5.359805 0.000000 10.612474 6.685893 7.490339 4.959440 3.674113 1.493602 2.836033 4.838048 5.031209 2.446601 4.237506 7.437894 6.082699 2.475252 0.000000 3.991203 2.749985 3.906115 3.049231 5.283019 6.703397 4.576787 4.343885 3.297933 5.346296 3.388168 1.394691 5.018451 7.060635 7.369338 0.000000 3.988558 2.755754 2.872575 4.763547 5.443230 7.471468 5.780291 4.200161 3.683917 6.103832 4.612614 1.395107 4.093665 7.784433 8.466927 2.433434 0.000000 2.695311 4.054471 5.024378 4.281345 6.312106 7.651436 5.663803 5.447853 4.558528 6.378031 4.630275 2.413383 5.990291 7.785002 8.352078 1.399432 2.811296 0.000000 2.694936 4.059411 4.266175 5.640941 6.448887 8.337889 6.681185 5.334486 4.848098 7.030311 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4.966292 6.693672 4.799438 3.802026 2.891229 5.358915 3.533859 0.000000 7.899803 3.417530 2.955906 4.984615 2.469219 4.838125 4.352220 1.507487 2.589603 3.786864 3.937450 4.205845 0.000000 10.716791 6.907172 7.419066 6.025716 2.795107 1.470012 3.715784 4.201371 5.022246 2.493064 4.871753 7.590314 4.983018 0.000000 10.515532 6.882721 7.902147 4.969992 3.738195 1.475691 2.795002 4.921822 5.074864 2.469991 4.199756 7.478397 6.201859 2.532450 0.000000 4.111080 2.909795 4.140612 3.108012 5.479042 6.791385 4.751116 4.562185 3.496231 5.542276 3.568261 1.407876 5.264199 7.848485 7.331893 0.000000 4.105630 2.825224 2.910924 4.802633 5.620960 7.564460 5.918296 4.386798 3.834990 6.261702 4.744046 1.404167 4.324064 8.273789 8.490636 2.471863 0.000000 2.792876 4.215485 5.216517 4.365280 6.516549 7.749481 5.858486 5.667140 4.756316 6.587812 4.817393 2.422302 6.233693 8.752059 8.245229 1.415177 2.843341 0.000000 2.791078 4.159346 4.307756 5.698257 6.636161 8.434614 6.839182 5.527264 5.011322 7.203284 5.743353 2.424364 5.463510 9.134636 9.290093 2.852033 1.413620 2.471343 0.000000 1.825629 4.678852 5.254896 5.490496 7.005863 8.492540 6.785459 6.052084 5.360370 7.319876 5.743861 2.762620 6.291235 9.330141 9.154453 2.433317 2.427036 1.409735 1.409211 0.000000 9.178542 5.002457 5.199482 5.094066 1.021569 2.583058 3.318410 2.088938 3.286405 2.120225 3.819651 5.749142 2.575173 2.416362 4.054635 6.343048 6.234771 7.305649 7.211507 7.671221 0.000000 7.439989 4.022892 3.560743 5.499547 2.873708 5.129302 4.815447 2.157567 3.205488 4.180766 4.469995 4.331147 1.106948 5.151532 6.507190 5.333302 4.214817 6.089198 5.138622 5.979984 2.815063 0.000000 7.629780 2.873664 1.981612 5.053095 3.383523 5.747035 4.909627 2.145282 2.732226 4.583105 4.202442 3.773255 1.106067 6.012886 7.042315 5.011271 3.758903 6.003123 5.006322 5.973129 3.630469 1.794131 0.000000 8.988953 4.280424 3.684268 5.733243 2.673767 4.883065 4.813016 2.166252 3.378690 4.038717 4.613183 5.270846 1.106489 4.771621 6.306131 6.328251 5.385444 7.331247 6.534886 7.394083 2.444012 1.793659 1.807185 0.000000 11.582068 7.926940 8.496952 6.805523 3.874027 2.097446 4.458658 5.282662 6.032533 3.378163 5.728765 8.588592 6.080342 1.100223 2.538054 8.754395 9.309627 9.623208 10.130035 10.251723 3.509590 6.226362 7.110553 5.832167 0.000000 10.233290 6.972627 7.380717 6.319921 2.839896 2.151921 4.119273 4.166477 5.115319 2.865781 5.138416 7.436609 4.754885 1.109520 3.269275 7.723003 7.970721 8.498535 8.723585 8.946221 2.279775 4.686997 5.839825 4.606937 1.778655 0.000000 11.192617 6.858917 7.185892 6.315285 2.807107 2.150833 4.101766 4.114287 5.061744 2.845561 5.114072 7.768083 4.708323 1.109491 3.283485 8.193242 8.404119 9.192376 9.380024 9.716700 2.254845 5.019648 5.706285 4.275103 1.777814 1.808420 0.000000 9.973674 6.380948 7.577680 4.139709 3.899551 2.093909 2.256198 4.852280 4.702462 2.500625 3.582877 6.930024 6.264521 3.434693 1.099911 6.649035 8.052781 7.580309 8.836860 8.600722 4.458671 6.625008 6.983609 6.516966 3.606554 4.092538 4.112038 0.000000 10.628013 7.627887 8.650222 5.666066 4.377142 2.130811 3.567718 5.597847 5.802838 3.206304 4.939614 8.005800 6.815807 2.818305 1.105825 7.762439 8.959478 8.525980 9.627865 9.406799 4.583722 6.962908 7.712849 6.954397 2.564284 3.302907 3.776550 1.801366 0.000000 11.546693 7.522180 8.490656 5.642101 4.367796 2.132549 3.532932 5.568267 5.755244 3.188408 4.902694 8.309976 6.799452 2.840502 1.106155 8.218994 9.347225 9.205798 10.224924 10.135400 4.591242 7.207912 7.626102 6.760430 2.585600 3.787439 3.343711 1.799052 1.802483 0.000000 4.985120 3.042639 4.553308 2.268384 5.362046 6.375479 4.179466 4.604297 3.382533 5.170434 3.026211 2.179318 5.565932 7.569414 6.739481 1.094739 3.456716 2.192373 3.946575 3.436412 6.308506 5.774008 5.405764 6.562277 8.410958 7.578092 7.947078 5.949453 7.210339 7.580940 0.000000 4.995469 2.869841 2.309851 5.341980 5.613585 7.755972 6.266446 4.289342 3.963116 6.451854 5.119907 2.160539 3.889308 8.331241 8.810453 3.447716 1.097421 3.939682 2.204933 3.440876 6.118694 3.826975 3.140268 4.861117 9.404861 8.024994 8.326024 8.461962 9.339439 9.603777 4.335539 0.000000 2.921550 5.091853 6.228312 4.686317 7.150216 8.104575 6.208558 6.442889 5.486444 7.036725 5.285472 3.421801 7.143694 9.180497 8.424471 2.183310 3.936894 1.093646 3.457571 2.180367 7.964687 6.993118 6.990090 8.228452 9.973484 8.949406 9.715686 7.692458 8.622262 9.398966 2.536399 5.033265 0.000000 2.917110 5.010717 4.853469 6.753232 7.345129 9.234890 7.779608 6.228450 5.875069 8.032485 6.722271 3.424987 5.933478 9.819205 10.164316 3.945639 2.186750 3.457097 1.093758 2.179013 7.816188 5.490961 5.437151 6.950354 10.825706 9.327533 10.030708 9.775877 10.471569 11.103795 5.040249 2.561910 4.352686 0.000000 0.4693825 0.1379297 0.1265083 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10317 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 224 224 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1674.71581293431 -1673.96013397721 0.755678957102 -1674.86595219081 -0.905818213594 -1675.06316828949 -0.197216098679 -1675.22082020591 -0.157651916425 -1675.24814934536 -0.027329139449 -1675.25471755301 -0.006568207650 -1675.25568796414 -0.000970411131 -1675.25585682956 -0.000168865422 -1675.25587095832 -0.000014128757 -1675.25617544850 -0.000304490181 -1675.25617480962 0.000000638878 -1675.25617591186 -0.000001102233 -1675.25617610311 -0.000000191254 -1675.25617618261 -0.000000079497 -1675.25617618499 -0.000000002387 -1675.25617618557 -0.000000000574 -1675.25617618558 -0.000000000010 -1675.25617618562 -0.000000000043 -1675.25617619 19 1.670425773770e+03 -7.549590426197e+03 2.401309410821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09888260e+00 1.28555309e-02 -2.03341648e+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 33 34 17 16 8 8 7 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 -0.031901611 0.018188142 -0.024897090 -0.011526578 0.092905389 0.076356707 -0.004990747 -0.151525988 -0.031651304 -0.049246609 0.035625731 0.050059682 -0.010753763 0.017348963 0.015639530 -0.019515817 0.010819181 0.007736185 0.006630013 0.003005974 0.003902172 0.024245029 0.000166912 -0.015733843 0.025271043 0.029860230 -0.004816030 0.010457717 -0.022680430 -0.014765912 0.058070792 -0.021847735 -0.047841276 -0.018715333 0.017890728 -0.017047750 -0.015930876 -0.029424888 0.000818924 0.010777267 -0.006212706 -0.004661127 0.002144512 -0.005201952 0.004194244 0.001066572 0.014972137 0.008726312 0.002575546 -0.015642505 -0.002557121 0.002376369 0.004032583 0.002739396 0.000790095 -0.003393364 -0.001014749 0.013574178 -0.008567682 0.010048913 0.001347802 -0.000931497 0.001514822 -0.000282730 0.002419384 -0.003239133 0.005189991 0.012476977 -0.005425663 0.009083869 0.003590466 -0.002660511 -0.000222973 0.000097941 -0.000272228 -0.003381971 0.003437302 0.003210729 -0.001446338 -0.001516909 -0.000855132 -0.000703596 0.000171920 -0.002045707 -0.003017568 0.001745747 -0.002261751 0.001264104 -0.000299975 -0.002358683 -0.001550459 -0.002584000 -0.000904387 0.001185257 -0.000238315 0.002358026 -0.000930143 0.002609812 0.000005886 -0.001933041 -0.001297575 -0.002302131 0.151525988 0.024477532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1675.31718182223 -1675.31721749779 -0.000035675566 -1675.31714772320 0.000069774592 -1675.31714342291 0.000004300294 -1675.31714849426 -0.000005071347 -1675.31714839745 0.000000096804 -1675.31714852793 -0.000000130477 -1675.31714854328 -0.000000015352 -1675.31714854365 -0.000000000365 -1675.31714854366 -0.000000000014 -1675.31714854373 -0.000000000068 -1675.31714854 11 1.669082468716e+03 -7.460230258253e+03 2.357719000689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702961 -88.197904 -18.731055 -18.729791 -14.082079 -14.065280 -13.997185 -10.041367 -10.002822 -9.996716 -9.971810 -9.971632 -9.943931 -9.943026 -9.940642 -9.926274 -9.924923 -9.922120 -9.921908 -9.910485 -9.181985 -7.793459 -7.007730 -6.994059 -6.993661 -5.814148 -5.812503 -5.805728 -0.965201 -0.931398 -0.889195 -0.882647 -0.834282 -0.813231 -0.767079 -0.753719 -0.702227 -0.695472 -0.694329 -0.670649 -0.665922 -0.626239 -0.585339 -0.574116 -0.568492 -0.542934 -0.528151 -0.501289 -0.483421 -0.467686 -0.459492 -0.439933 -0.429195 -0.422282 -0.415287 -0.408530 -0.398815 -0.393438 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97455 1.01049 1.08766 0.92850 1.79055 1.79890 1.79810 0.22849 0.22766 0.22794 0.76554 0.87370 0.86122 0.74028 0.89079 0.88560 0.74122 1.22705 0.98181 1.00220 1.13789 0.83919 1.79311 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0.71807 0.88921 0.94665 0.85922 0.18304 0.21608 0.13760 1.17425 0.81437 0.73315 0.71601 0.96792 0.80499 0.91589 0.21724 0.10937 0.18318 1.17440 0.81405 0.75752 0.54870 0.85255 0.88962 0.86718 0.06091 0.02743 0.21204 1.17439 0.81407 0.75511 0.54083 0.83761 0.94987 0.82554 0.02363 0.22686 0.07479 1.17439 0.81409 0.75453 0.52173 0.85044 0.92624 0.83684 0.08012 0.18078 0.06933 1.17439 0.81410 0.75400 0.51945 0.86269 0.88430 0.86688 0.13712 -0.01214 0.20653 1.17453 0.81399 0.75437 0.63855 0.78079 0.89720 0.84767 0.07674 0.00504 0.10309 0.49263 0.16605 0.50384 0.24976 0.48710 0.16905 0.50715 0.27421 0.50997 0.23201 0.50950 0.25106 0.50950 0.25206 0.49994 0.18477 0.51126 0.26027 0.51098 0.25893 0.50284 0.18198 0.50157 0.19745 0.51044 0.22743 0.51080 0.22890 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 Cl S O O N 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 -0.057831 0.708073 -0.630838 -0.277907 -0.461709 -0.141788 -0.060429 0.431248 -0.413804 0.262695 0.087632 -0.187186 -0.815935 -0.669553 -0.636363 -0.204411 -0.222702 -0.208496 -0.207319 -0.091953 0.341322 0.246400 0.343855 0.218644 0.258018 0.239445 0.238442 0.315288 0.228473 0.230097 0.315182 0.300979 0.262122 0.260306 0.00000 3.39066925e+00 4.32355659e-01 -2.33434531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6182 1.0989 -5.9333 10.5207 -102.3055 -139.9588 -142.9960 4.0499 -9.3596 3.9582 26.1146 -11.5387 -14.5759 4.0499 -9.3596 3.9582 344.3408 59.9937 -251.5411 61.5907 23.0766 -83.1476 31.1861 -16.9023 -94.8018 -18.6428 -7832.1396 -2041.7081 -1506.2558 123.1374 -394.3729 -232.3499 109.6892 -318.7645 -34.1460 -1550.4485 -1601.4362 -578.9932 92.4657 -87.6144 -78.6081 0 -1675.3171485 9.651E-9 3.613E-5 19.4155878,-8.5787301,-10.8368576,3.0110072,-6.9586314,2.9428465 C01 [X(C13H14Cl1N3O2S1)] 3.3906693 0.4323557 -2.3343453 @ -0.000029051 0.000014423 -0.000023801 -0.000025135 0.000002255 0.000068412 0.000007219 -0.000024250 -0.000019598 -0.000068305 0.000045287 0.000039383 0.000024677 -0.000022208 -0.000024725 -0.000060483 -0.000016843 0.000114752 -0.000034540 0.000036237 -0.000052260 -0.000056890 -0.000004026 0.000024575 0.000129381 0.000042554 -0.000048521 0.000064311 0.000023584 0.000003859 0.000058150 -0.000100265 -0.000022212 -0.000048406 0.000035472 -0.000029850 0.000015318 0.000020828 0.000018981 0.000104671 -0.000049847 0.000033470 0.000007305 -0.000101130 -0.000021541 0.000020368 -0.000006558 0.000024461 0.000025959 -0.000026521 0.000006622 -0.000016704 0.000023881 -0.000006095 -0.000030784 0.000003327 -0.000028023 0.000036527 -0.000025253 0.000014598 -0.000034403 0.000014611 -0.000001217 -0.000006393 -0.000017458 -0.000005925 -0.000011598 0.000004156 -0.000010090 -0.000002915 -0.000001892 0.000021458 -0.000018226 0.000018419 -0.000016547 -0.000018773 0.000010324 -0.000036008 -0.000030077 0.000044369 0.000001963 -0.000005915 0.000028955 -0.000005220 -0.000012556 0.000038389 0.000002358 -0.000000048 0.000007420 -0.000019014 0.000010492 -0.000003267 -0.000003978 0.000007446 -0.000007555 0.000003468 -0.000000978 -0.000001351 -0.000004273 0.000000356 -0.000006068 0.000000539 297.6759999999998 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000186048 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6759999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16300.inp" -scrdir="/scratch/" chk=000186048-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 000186048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 3 0 0 0 2 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 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| 0.000244 0.000067 0.022396 0.009484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.179621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.1117208760 244 560 244 81 81 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 34 34 34 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 0 297.6759999999998 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503932 0.000000 7.001669 1.679704 0.000000 7.117351 2.952681 4.575174 0.000000 8.577561 4.189427 4.645311 4.072833 0.000000 9.926032 6.026417 6.824914 4.708094 2.375521 0.000000 8.343179 4.141481 5.339146 2.347777 2.400181 2.361462 0.000000 7.722826 2.922057 3.248226 3.651006 1.409336 3.683890 2.852794 0.000000 7.110945 1.908427 2.903927 2.399453 2.369152 4.135167 2.457569 1.375636 0.000000 8.852507 4.646666 5.497211 3.549361 1.404217 1.382016 1.335376 2.452950 2.755288 0.000000 7.410092 2.827339 4.203351 1.275850 2.798208 3.652166 1.405651 2.501425 1.478609 2.379038 0.000000 4.588248 1.919231 2.809268 3.431915 4.966292 6.693672 4.799438 3.802026 2.891230 5.358915 3.533859 0.000000 7.899802 3.417529 2.955905 4.984615 2.469218 4.838125 4.352220 1.507487 2.589602 3.786864 3.937449 4.205845 0.000000 10.716790 6.907171 7.419065 6.025715 2.795107 1.470011 3.715784 4.201371 5.022245 2.493064 4.871752 7.590314 4.983018 0.000000 10.515532 6.882721 7.902147 4.969992 3.738195 1.475691 2.795002 4.921822 5.074863 2.469991 4.199756 7.478398 6.201859 2.532450 0.000000 4.111080 2.909794 4.140611 3.108012 5.479041 6.791385 4.751116 4.562185 3.496231 5.542276 3.568261 1.407876 5.264198 7.848484 7.331893 0.000000 4.105629 2.825224 2.910924 4.802633 5.620960 7.564460 5.918296 4.386799 3.834990 6.261702 4.744047 1.404168 4.324064 8.273789 8.490637 2.471863 0.000000 2.792876 4.215485 5.216517 4.365280 6.516548 7.749481 5.858485 5.667140 4.756316 6.587812 4.817394 2.422302 6.233693 8.752058 8.245229 1.415177 2.843342 0.000000 2.791079 4.159346 4.307755 5.698257 6.636160 8.434614 6.839181 5.527264 5.011322 7.203284 5.743353 2.424363 5.463509 9.134635 9.290093 2.852033 1.413619 2.471343 0.000000 1.825629 4.678852 5.254896 5.490497 7.005863 8.492541 6.785459 6.052084 5.360371 7.319877 5.743862 2.762620 6.291235 9.330141 9.154453 2.433318 2.427035 1.409736 1.409211 0.000000 9.178542 5.002456 5.199481 5.094065 1.021569 2.583058 3.318409 2.088938 3.286404 2.120225 3.819650 5.749142 2.575173 2.416362 4.054635 6.343047 6.234771 7.305649 7.211507 7.671221 0.000000 7.439989 4.022891 3.560743 5.499546 2.873707 5.129302 4.815446 2.157566 3.205487 4.180765 4.469994 4.331147 1.106948 5.151531 6.507190 5.333301 4.214817 6.089198 5.138622 5.979984 2.815063 0.000000 7.629780 2.873664 1.981612 5.053094 3.383522 5.747035 4.909627 2.145282 2.732226 4.583105 4.202442 3.773256 1.106067 6.012885 7.042315 5.011271 3.758904 6.003123 5.006322 5.973130 3.630468 1.794130 0.000000 8.988953 4.280424 3.684268 5.733243 2.673766 4.883065 4.813015 2.166251 3.378690 4.038716 4.613183 5.270846 1.106489 4.771620 6.306131 6.328250 5.385445 7.331247 6.534886 7.394083 2.444012 1.793659 1.807185 0.000000 11.582067 7.926940 8.496951 6.805523 3.874027 2.097446 4.458658 5.282662 6.032533 3.378164 5.728764 8.588592 6.080342 1.100223 2.538055 8.754394 9.309628 9.623207 10.130035 10.251723 3.509590 6.226362 7.110553 5.832167 0.000000 10.233290 6.972627 7.380716 6.319921 2.839896 2.151921 4.119273 4.166477 5.115319 2.865781 5.138416 7.436609 4.754885 1.109520 3.269275 7.723003 7.970722 8.498535 8.723585 8.946221 2.279775 4.686997 5.839825 4.606937 1.778655 0.000000 11.192616 6.858917 7.185892 6.315284 2.807107 2.150833 4.101766 4.114287 5.061744 2.845560 5.114071 7.768083 4.708323 1.109490 3.283485 8.193241 8.404119 9.192375 9.380023 9.716700 2.254844 5.019648 5.706285 4.275102 1.777814 1.808419 0.000000 9.973674 6.380948 7.577679 4.139709 3.899551 2.093909 2.256198 4.852280 4.702462 2.500625 3.582876 6.930024 6.264521 3.434694 1.099911 6.649034 8.052781 7.580308 8.836860 8.600722 4.458670 6.625008 6.983609 6.516966 3.606555 4.092539 4.112038 0.000000 10.628012 7.627887 8.650222 5.666066 4.377142 2.130810 3.567717 5.597846 5.802837 3.206304 4.939614 8.005800 6.815806 2.818305 1.105824 7.762439 8.959478 8.525980 9.627865 9.406799 4.583721 6.962908 7.712849 6.954396 2.564283 3.302907 3.776549 1.801366 0.000000 11.546693 7.522181 8.490656 5.642101 4.367796 2.132549 3.532933 5.568267 5.755244 3.188408 4.902694 8.309976 6.799452 2.840502 1.106155 8.218994 9.347226 9.205798 10.224924 10.135400 4.591241 7.207912 7.626102 6.760430 2.585600 3.787439 3.343711 1.799053 1.802482 0.000000 4.985119 3.042639 4.553307 2.268385 5.362046 6.375480 4.179466 4.604297 3.382533 5.170434 3.026212 2.179318 5.565932 7.569414 6.739482 1.094739 3.456716 2.192373 3.946575 3.436412 6.308506 5.774008 5.405765 6.562277 8.410959 7.578093 7.947078 5.949453 7.210339 7.580941 0.000000 4.995469 2.869841 2.309851 5.341979 5.613584 7.755972 6.266446 4.289342 3.963116 6.451854 5.119906 2.160539 3.889308 8.331241 8.810453 3.447715 1.097421 3.939682 2.204932 3.440876 6.118694 3.826975 3.140268 4.861118 9.404861 8.024994 8.326023 8.461962 9.339439 9.603777 4.335538 0.000000 2.921549 5.091853 6.228311 4.686317 7.150216 8.104575 6.208558 6.442889 5.486444 7.036725 5.285473 3.421800 7.143694 9.180497 8.424472 2.183311 3.936893 1.093646 3.457571 2.180367 7.964687 6.993117 6.990090 8.228452 9.973484 8.949406 9.715686 7.692458 8.622263 9.398967 2.536400 5.033264 0.000000 2.917110 5.010717 4.853468 6.753232 7.345129 9.234890 7.779608 6.228451 5.875069 8.032485 6.722271 3.424987 5.933478 9.819204 10.164316 3.945639 2.186749 3.457097 1.093759 2.179013 7.816188 5.490961 5.437152 6.950354 10.825706 9.327533 10.030708 9.775877 10.471569 11.103795 5.040249 2.561910 4.352686 0.000000 C13H14ClN3O2S 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 0 297.6759999999998 AuxInfo=1/0/N:13,14,15,18,19,16,17,8,20,12,9,11,10,1,5,7,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.3/rA:34ClS3O1O1NNN2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;;;s5;s2s8;s5s6s7;s4s7s9;s2;s8;s6;s6;s12;s12;s16;s17;s1s18s19;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4693826 0.1379297 0.1265083 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= 12246 NPrTT= 61186 LenC2= 10317 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1674.75186114377 -1673.21762095885 1.534240184927 -1674.61117145809 -1.393550499248 -1675.07218020872 -0.461008750624 -1675.27645063092 -0.204270422199 -1675.26437089057 0.012079740352 -1675.27436186689 -0.009990976328 -1675.31649365309 -0.042131786199 -1675.31681911293 -0.000325459835 -1675.31689130832 -0.000072195397 -1675.31689851221 -0.000007203884 -1675.31713037435 -0.000231862136 -1675.31713033049 0.000000043859 -1675.31713048395 -0.000000153466 -1675.31713099601 -0.000000512060 -1675.31713108250 -0.000000086485 -1675.31713108877 -0.000000006279 -1675.31713108912 -0.000000000341 -1675.31713108920 -0.000000000080 -1675.31713108932 -0.000000000124 -1675.31713109 20 1.669082448686e+03 -7.460230349013e+03 2.357719048362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=454084193. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.83D+02 9.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.70D+02 2.46D+00. 102 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 9.40D-01 1.04D-01. 102 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.10D-03 4.56D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.03D-07 3.59D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.40D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.996 -0.629 186.135 5.375 -19.449 157.953 444.006 -9.280 389.595 30.912 -76.952 356.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2777.700S 2017-10-10T02:53:45.000+02:00 -100.70297 -88.19792 -18.73106 -18.72978 -14.08207 -14.06528 -13.99717 -10.04136 -10.00282 -9.99670 -9.97182 -9.97163 -9.94392 -9.94304 -9.94064 -9.92628 -9.92493 -9.92213 -9.92191 -9.91049 -9.18199 -7.79347 -7.00773 -6.99407 -6.99367 -5.81416 -5.81251 -5.80574 -0.96519 -0.93139 -0.88919 -0.88265 -0.83427 -0.81323 -0.76708 -0.75372 -0.70223 -0.69547 -0.69433 -0.67065 -0.66592 -0.62624 -0.58533 -0.57411 -0.56850 -0.54293 -0.52815 -0.50128 -0.48342 -0.46768 -0.45949 -0.43993 -0.42920 -0.42228 -0.41529 -0.40853 -0.39882 -0.39344 -0.39239 -0.38943 -0.38478 -0.38028 -0.36406 -0.36177 -0.35406 -0.35024 -0.34135 -0.33546 -0.32591 -0.31772 -0.29570 -0.29027 -0.26893 -0.24308 -0.23647 -0.22859 -0.21847 -0.21451 -0.20896 -0.20356 -0.18623 -0.07316 -0.05887 -0.05448 -0.05334 -0.02218 -0.01456 -0.01415 -0.00482 0.01774 0.04753 0.06931 0.07020 0.07057 0.08941 0.09409 0.10546 0.11568 0.11627 0.12627 0.13044 0.14167 0.14548 0.14663 0.15512 0.16321 0.17124 0.17329 0.18331 0.18931 0.19851 0.20516 0.20976 0.21541 0.22514 0.23333 0.23955 0.24636 0.25360 0.25686 0.26372 0.27449 0.27686 0.27947 0.29655 0.30040 0.30994 0.31504 0.32251 0.32723 0.33045 0.33582 0.34230 0.34751 0.35549 0.36373 0.37360 0.38139 0.39010 0.39953 0.40344 0.40702 0.40900 0.41713 0.42429 0.42545 0.43266 0.43950 0.44675 0.46190 0.47628 0.49148 0.49620 0.51362 0.52031 0.53826 0.54692 0.57394 0.59299 0.59814 0.60724 0.61116 0.61723 0.62432 0.63847 0.67332 0.68865 0.69108 0.69699 0.70626 0.71457 0.73319 0.75754 0.76511 0.77697 0.78197 0.79244 0.79947 0.81877 0.83113 0.84310 0.84876 0.86427 0.88169 0.88911 0.90476 0.92138 0.94667 0.97613 0.98236 0.99918 1.00962 1.01203 1.02972 1.04092 1.05406 1.06080 1.07733 1.09787 1.10688 1.12549 1.13072 1.15031 1.16492 1.19783 1.22114 1.26209 1.26984 1.27843 1.34897 1.35939 1.42029 1.44489 1.47891 1.57156 1.75442 5.08123 5.14402 5.17649 5.87465 5.90704 5.91018 7.52939 8.79911 22.26214 22.32839 22.40948 22.50248 22.51050 22.53198 22.55405 22.55938 22.62014 22.62611 22.67703 22.71215 22.76953 31.43594 31.49030 31.54381 41.47259 41.58849 191.79517 217.69827 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 Cl S O O N 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 -0.057840 0.708173 -0.630815 -0.277913 -0.461492 -0.141846 -0.060264 0.431109 -0.413608 0.262406 0.087473 -0.187464 -0.815990 -0.669539 -0.636321 -0.204660 -0.222256 -0.208463 -0.207258 -0.091965 0.341286 0.246406 0.343864 0.218655 0.258020 0.239468 0.238451 0.315284 0.228467 0.230077 0.315222 0.300918 0.262117 0.260300 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 18 19 20 Cl S O O N N N C C C C C C C C C C C C C -0.057840 0.708173 -0.630815 -0.277913 -0.120206 -0.141846 -0.060264 0.431109 -0.413608 0.262406 0.087473 -0.187464 -0.007065 0.066400 0.137508 0.110561 0.078662 0.053654 0.053042 -0.091965 0.00000 -3.17281301e+00 -5.06801915e-01 -2.60885792e+00 2.81996286e+02 -6.29192623e-01 1.86134894e+02 5.37479221e+00 -1.94492887e+01 1.57952901e+02 -0.0009 0.0009 0.0023 3.0489 3.8625 5.6154 21.2610 32.4868 60.1735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2430 32.4811 60.1390 67.8991 80.4131 104.0071 115.1163 130.9569 145.5947 153.2358 163.7353 173.1820 200.3982 209.0919 229.9765 242.7489 252.6790 272.9005 280.8154 318.2808 335.6441 359.5003 398.8698 414.6300 416.9034 429.5467 472.5542 508.0720 513.4703 546.7665 555.7886 564.6384 575.1779 614.7818 634.0156 693.1021 693.7658 709.4876 755.6416 780.4960 841.2126 844.7418 866.2419 927.1731 976.2838 980.1415 988.6574 990.0947 1033.5159 1044.3913 1056.6903 1062.0994 1063.4912 1087.4562 1095.2043 1100.6618 1137.8282 1149.1190 1172.9748 1218.1349 1270.5299 1280.8228 1303.1588 1373.4327 1376.1740 1376.9865 1403.8681 1408.2408 1418.0895 1446.6061 1447.5194 1455.9870 1475.8696 1483.5331 1493.7733 1496.5905 1501.3856 1533.0155 1567.6619 1590.6158 1606.2046 1643.8149 2941.3684 2943.6307 2975.2942 3012.4365 3040.6622 3056.4043 3056.9512 3112.2875 3121.2839 3124.2043 3150.6909 3168.9125 3173.4666 3534.7538 6.8058 4.1721 3.9403 2.9693 4.4477 2.1679 3.4276 2.3160 2.5291 1.7184 6.0545 1.3137 2.4799 7.1584 5.1448 5.4470 6.3673 6.7001 5.5463 3.1380 7.2064 4.6027 7.4947 3.0959 5.4934 4.1193 8.7701 3.5990 7.8165 1.6180 4.7684 2.3727 4.8406 7.1236 6.1251 9.9254 7.7268 4.2661 10.2814 17.3008 1.3302 1.3196 5.2994 7.2904 1.3252 5.1834 2.2363 1.3861 3.4071 2.7628 1.5005 1.4852 3.0963 2.3361 1.2304 1.3317 1.3350 3.1746 1.1403 3.1689 5.2754 1.2405 2.3254 3.2428 3.0002 9.1974 1.6773 2.0880 1.1476 1.1796 2.1141 1.1115 1.1143 1.0453 1.0494 1.0465 1.1713 7.0730 6.0586 8.1776 4.3009 6.4428 1.0402 1.0389 1.0354 1.1020 1.0965 1.1027 1.0987 1.0942 1.0983 1.0899 1.0910 1.0946 1.0964 1.0771 0.0018 0.0026 0.0084 0.0081 0.0169 0.0138 0.0268 0.0234 0.0316 0.0238 0.0956 0.0232 0.0587 0.1844 0.1603 0.1891 0.2395 0.2940 0.2577 0.1873 0.4783 0.3505 0.7025 0.3136 0.5626 0.4478 1.1539 0.5474 1.2142 0.2850 0.8678 0.4457 0.9435 1.5863 1.4506 2.8093 2.1912 1.2652 3.4589 6.2095 0.5546 0.5548 2.3429 3.6925 0.7442 2.9339 1.2878 0.8006 2.1442 1.7755 0.9872 0.9871 2.0633 1.6277 0.8695 0.9505 1.0183 2.4698 0.9244 2.7704 5.0174 1.1990 2.3267 3.6040 3.3477 10.2749 1.9477 2.4397 1.3598 1.4544 2.6100 1.3883 1.4300 1.3555 1.3796 1.3810 1.5556 9.7938 8.7726 12.1901 6.5375 10.2573 5.3025 5.3037 5.4004 5.8919 5.9732 6.0693 6.0490 6.2448 6.3041 6.2677 6.3813 6.4760 6.5057 7.9295 1.3125 4.6839 0.6687 0.0492 7.1018 0.7404 0.2264 2.8687 5.0062 1.7276 4.8521 0.6619 0.5588 3.4767 5.0437 12.6642 2.6656 2.1720 0.0570 4.9702 12.3746 2.7519 36.3449 0.0440 15.6267 5.5833 3.3195 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