Gaussian 09 GINC-KIMIK2020 CBGUSER 000119560 EM64L-G09RevD.01 25-Aug-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 342.26459999999975 0 1 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13303.inp" -scrdir="/scratch/" chk=000119560.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 000119560 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 13 13 14 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 3 9 12 14 24 22 25 21 41 12 13 28 12 15 10 18 10 26 27 11 14 17 15 19 16 20 18 21 29 30 31 32 22 33 23 34 35 36 23 37 38 39 40 42 43 44 1.5159 1.8163 1.7884 1.3632 1.4258 1.3641 1.4254 1.4232 0.9723 1.3671 1.3713 1.0114 1.3142 1.376 1.3488 1.3519 1.5012 1.0933 1.0968 1.382 1.3905 1.4916 1.3922 1.3954 1.3905 1.4051 1.3855 1.4889 1.0945 1.094 1.095 1.0858 1.3987 1.0822 1.4005 1.0853 1.0956 1.0947 1.3967 1.0875 1.0937 1.0928 1.095 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 9 14 22 21 12 12 13 12 10 1 1 1 10 10 26 8 8 9 10 10 14 1 1 6 6 6 15 2 2 11 7 7 13 14 14 18 11 11 11 29 29 30 8 8 16 13 13 22 15 15 23 5 5 5 16 16 35 4 4 19 20 20 22 2 2 2 38 38 39 4 4 4 42 42 43 1 1 1 2 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 12 24 25 41 13 28 28 15 18 10 26 27 26 27 27 9 11 11 14 17 17 6 7 7 15 19 19 11 16 16 13 20 20 18 21 21 29 30 31 30 31 31 16 32 32 22 33 33 23 34 34 16 35 36 35 36 36 19 23 23 22 37 37 38 39 40 39 40 40 42 43 44 43 44 44 107.0343 108.7619 100.2458 116.993 116.9626 108.4383 107.7778 126.2217 126.0005 105.0427 116.0824 111.689 109.628 107.3699 112.3048 109.1903 106.4008 115.3659 124.5858 120.0482 117.6442 121.6148 120.741 124.1245 123.9122 111.9632 104.3945 132.2907 123.3148 120.2199 120.0478 119.7323 110.8219 130.0062 119.1719 117.9101 121.7982 120.2917 110.8543 113.2369 110.5289 106.4922 109.4941 106.023 124.0452 114.5374 121.4174 116.7448 118.3675 124.8877 118.4945 121.0457 120.4597 109.493 108.3735 108.7809 111.1261 112.2261 106.7203 119.3148 119.4246 121.2605 121.0135 119.0701 119.9165 108.1144 110.3231 111.6286 108.3616 108.4676 109.8534 111.6178 107.146 111.6283 106.8672 112.326 106.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 12 12 12 3 3 9 9 24 24 14 14 14 25 25 22 22 22 41 41 41 13 13 28 28 12 12 28 28 15 15 12 12 18 18 10 10 1 1 26 26 27 27 8 8 9 9 10 10 17 17 10 10 10 14 14 14 6 6 19 19 6 6 15 15 2 2 11 11 7 7 13 13 14 14 21 21 14 14 14 18 18 18 13 13 33 33 15 15 34 34 4 4 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 14 14 24 24 24 22 22 25 25 25 21 21 21 12 12 12 12 13 13 13 13 12 12 15 15 10 10 18 18 10 10 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 26 27 10 26 27 6 7 6 7 11 16 38 39 40 19 23 42 43 44 16 35 36 1 7 1 7 15 19 15 19 1 6 13 20 9 11 16 32 8 11 8 11 8 11 14 17 14 17 2 16 2 16 29 30 31 29 30 31 7 20 7 20 22 33 22 33 18 21 18 21 23 34 23 34 8 32 8 32 5 35 36 5 35 36 4 23 4 23 22 37 22 37 20 37 20 37 -66.5925 168.2736 53.0815 -179.9974 54.8687 -60.3234 38.0138 -142.0735 150.0874 -29.9999 89.981 -90.0021 -161.9848 79.6819 -42.76 0.0008 -179.9943 -63.3251 -179.9974 63.3083 46.1639 -75.1983 169.134 179.9364 0.0145 -0.066 -179.9879 -0.0083 179.9901 179.9941 -0.0075 -179.936 -0.0139 0.0084 -179.9989 -179.9836 -0.003 -0.0063 179.886 89.9807 -90.0008 -146.3844 33.6341 -28.6143 151.4042 0.0012 -179.9356 179.9809 0.0441 -179.9734 0.0098 -0.036 179.9471 59.3928 179.0079 -62.2062 -120.5421 -0.927 117.859 0.0001 -179.9936 -179.9985 0.0079 -179.9931 -0.0065 0.0051 179.9916 179.9651 -0.0264 -0.0181 179.9904 179.996 0.0054 -0.0118 179.9977 0.0169 -179.8684 -179.9915 0.1232 89.9934 -150.3207 -30.9094 -89.9979 29.6881 149.0993 179.9909 -0.0141 0.0053 -179.9997 0.003 -179.9943 179.9936 -0.0038 -179.9947 0.0027 0.0103 -179.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14007 LenP2D= 42821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00173 0.00471 0.00640 0.00789 0.00982 0.01146 0.01300 0.01547 0.01654 0.01753 0.01799 0.01954 0.01977 0.02053 0.02088 0.02101 0.02117 0.02123 0.02130 0.02156 0.02203 0.02239 0.02298 0.02347 0.02557 0.02641 0.02866 0.03177 0.04622 0.05411 0.06563 0.06768 0.07240 0.07379 0.07611 0.08489 0.09936 0.10008 0.10308 0.10715 0.10857 0.11534 0.11878 0.12887 0.12959 0.14302 0.15403 0.15674 0.15917 0.15974 0.15998 0.16000 0.16006 0.16022 0.16040 0.16073 0.16129 0.16212 0.16254 0.17407 0.18463 0.20358 0.22287 0.22495 0.23275 0.23364 0.23675 0.24002 0.24396 0.24612 0.24877 0.24946 0.25011 0.25111 0.25194 0.25544 0.26405 0.27280 0.31115 0.31951 0.33053 0.33471 0.33988 0.34143 0.34198 0.34207 0.34230 0.34253 0.34281 0.34332 0.34380 0.34385 0.34407 0.34593 0.34964 0.35116 0.35331 0.35400 0.35792 0.36051 0.38354 0.40285 0.40446 0.41590 0.41955 0.42506 0.44259 0.45184 0.45274 0.45593 0.45779 0.46220 0.46449 0.47687 0.48726 0.49054 0.50186 0.51436 0.52330 0.53098 0.53550 0.54092 0.54608 0.56661 0.63227 RFO step: Lambda=-6.33547794D-09. 1 2 3 0.00256254 0.00000158 0.00000000 0.00000060 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.18542 3.84654 3.53303 2.65879 2.81005 2.65131 2.76698 2.81070 1.87334 2.62024 2.64494 1.94327 2.51838 2.68381 2.59859 2.56379 2.81662 2.07347 2.07833 2.70420 2.69091 2.86018 2.72243 2.66803 2.69063 2.67548 2.67708 2.85766 2.09133 2.08008 2.09119 2.07542 2.67153 2.06475 2.64892 2.06675 2.09434 2.08036 2.70579 2.06683 2.07923 2.08756 2.09217 2.09334 2.07794 2.09319 1.82608 1.71810 1.70716 2.02613 2.05281 1.89462 1.85715 2.10719 2.31870 1.80730 2.05759 1.92107 1.81890 1.72189 2.02191 1.97141 1.97628 1.99479 2.15336 2.13494 2.03683 2.13856 2.10773 2.01804 2.25920 2.00524 1.83135 2.30516 2.14668 2.07451 2.09781 2.10819 1.92372 2.27269 2.08678 2.04275 2.13385 2.10642 1.94885 1.92038 1.93817 1.90452 1.87135 1.87847 2.16749 2.02378 2.09187 2.02346 2.12433 2.13540 2.06373 2.10390 2.11555 1.96898 1.91749 1.81180 1.92191 1.93297 1.90743 2.16431 1.99001 2.12887 2.11686 2.11620 2.05012 1.83307 1.92728 1.92048 1.93258 1.91944 1.92892 1.94218 1.83559 1.94188 1.91433 1.91372 1.91470 -2.51444 1.58978 -0.44799 2.00789 -0.17107 -2.20885 0.08960 -3.09456 1.94214 -1.24202 1.80173 -1.41783 3.11140 1.02733 -1.10670 0.00434 -3.13712 -1.07284 3.13876 1.06689 1.04760 -1.10402 3.14108 3.10794 0.00258 -0.04948 3.12835 0.00026 3.14153 -3.12278 0.01849 -3.10346 -0.00418 0.00418 -3.13952 -3.12679 0.00029 0.01535 -3.11558 1.38386 -1.74339 -2.84209 0.31385 -0.52193 2.63401 -0.01102 3.11826 3.11492 -0.03899 3.07014 0.00699 -0.05937 -3.12252 1.07898 -3.08664 -1.00869 -2.07541 0.04215 2.12010 -0.00278 3.14066 3.13910 -0.00064 -3.14143 0.00186 -0.00021 -3.14011 -3.05538 0.06671 0.00672 3.12881 -3.13841 0.00082 0.00091 3.14015 -0.01879 3.11174 -3.14121 -0.01068 1.42189 -2.71213 -0.60037 -1.73990 0.40927 2.52103 -3.14066 0.00078 -0.00078 3.14067 -0.00037 3.13974 -3.13958 0.00052 3.14094 0.00079 -0.00052 -3.14067 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00009 0.00007 -0.00004 -0.00012 -0.00017 -0.00033 -0.00012 -0.00028 -0.00019 -0.00035 -0.00003 -0.00002 0.00015 0.00015 -0.00008 -0.00004 -0.00008 -0.00005 0.00027 0.00024 0.00028 0.00027 0.00024 0.00028 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00010 0.00014 0.00006 0.00010 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00005 -0.00006 0.00002 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00011 -0.00027 0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00012 -0.00010 0.00000 0.00002 0.00000 -0.00008 0.00008 0.00000 0.00001 0.00000 0.00009 0.00007 0.00006 -0.00009 -0.00010 -0.00008 -0.00001 0.00009 -0.00001 0.00003 -0.00002 -0.00007 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00016 -0.00001 0.00004 -0.00003 0.00010 0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00164 -0.00177 -0.00171 -0.00165 -0.00178 -0.00172 -0.00016 -0.00033 -0.00013 -0.00031 -0.00046 -0.00042 -0.00001 0.00003 0.00002 0.00004 0.00006 -0.00015 -0.00014 -0.00012 -0.00017 -0.00019 -0.00020 -0.00015 0.00000 0.00007 0.00022 -0.00001 0.00002 -0.00027 -0.00024 0.00019 0.00001 -0.00002 -0.00005 -0.00004 0.00007 -0.00002 -0.00009 -0.00059 -0.00070 -0.00043 -0.00054 -0.00062 -0.00073 -0.00006 -0.00001 0.00006 0.00010 0.00004 0.00000 -0.00001 -0.00005 0.00087 0.00071 0.00082 0.00091 0.00076 0.00086 0.00002 0.00004 -0.00001 0.00002 -0.00007 -0.00005 -0.00003 -0.00002 0.00000 0.00017 0.00005 0.00021 0.00003 0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00020 -0.00013 -0.00011 -0.00008 -0.00009 0.00007 0.00009 0.00008 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 3.18554 3.84627 3.53308 2.65883 2.81004 2.65130 2.76698 2.81065 1.87334 2.62025 2.64493 1.94329 2.51837 2.68378 2.59861 2.56379 2.81669 2.07346 2.07834 2.70417 2.69092 2.86020 2.72243 2.66805 2.69060 2.67548 2.67708 2.85767 2.09132 2.08009 2.09115 2.07541 2.67152 2.06475 2.64891 2.06675 2.09434 2.08035 2.70579 2.06683 2.07923 2.08756 2.09217 2.09333 2.07794 2.09319 1.82609 1.71807 1.70728 2.02603 2.05281 1.89463 1.85716 2.10711 2.31878 1.80730 2.05760 1.92106 1.81899 1.72196 2.02198 1.97132 1.97618 1.99470 2.15336 2.13503 2.03683 2.13859 2.10771 2.01797 2.25928 2.00524 1.83134 2.30518 2.14667 2.07454 2.09777 2.10820 1.92373 2.27266 2.08679 2.04275 2.13381 2.10647 1.94869 1.92037 1.93821 1.90448 1.87146 1.87854 2.16747 2.02378 2.09189 2.02346 2.12431 2.13541 2.06372 2.10390 2.11556 1.96894 1.91752 1.81182 1.92193 1.93295 1.90743 2.16431 1.99001 2.12887 2.11686 2.11621 2.05011 1.83310 1.92724 1.92049 1.93256 1.91945 1.92893 1.94218 1.83558 1.94187 1.91433 1.91373 1.91470 -2.51608 1.58801 -0.44970 2.00624 -0.17286 -2.21057 0.08944 -3.09490 1.94201 -1.24232 1.80127 -1.41825 3.11139 1.02736 -1.10668 0.00438 -3.13706 -1.07299 3.13862 1.06676 1.04743 -1.10421 3.14088 3.10779 0.00258 -0.04940 3.12857 0.00025 3.14155 -3.12305 0.01825 -3.10327 -0.00416 0.00416 -3.13957 -3.12683 0.00036 0.01533 -3.11567 1.38327 -1.74409 -2.84252 0.31331 -0.52254 2.63328 -0.01108 3.11824 3.11498 -0.03888 3.07018 0.00699 -0.05938 -3.12256 1.07985 -3.08593 -1.00788 -2.07450 0.04290 2.12096 -0.00276 3.14071 3.13910 -0.00063 -3.14150 0.00181 -0.00024 -3.14012 -3.05538 0.06688 0.00676 3.12902 -3.13838 0.00086 0.00091 3.14015 -0.01883 3.11178 -3.14141 -0.01080 1.42179 -2.71221 -0.60045 -1.73983 0.40936 2.52112 -3.14061 0.00081 -0.00075 3.14068 -0.00037 3.13972 -3.13959 0.00050 3.14091 0.00077 -0.00053 -3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.007701 0.002563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 13 13 14 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 3 9 12 14 24 22 25 21 41 12 13 28 12 15 10 18 10 26 27 11 14 17 15 19 16 20 18 21 29 30 31 32 22 33 23 34 35 36 23 37 38 39 40 42 43 44 1.6857 2.0355 1.8696 1.407 1.487 1.403 1.4642 1.4874 0.9913 1.3866 1.3996 1.0283 1.3327 1.4202 1.3751 1.3567 1.4905 1.0972 1.0998 1.431 1.424 1.5135 1.4406 1.4119 1.4238 1.4158 1.4166 1.5122 1.1067 1.1007 1.1066 1.0983 1.4137 1.0926 1.4017 1.0937 1.1083 1.1009 1.4318 1.0937 1.1003 1.1047 1.1071 1.1077 1.0996 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 9 14 22 21 12 12 13 12 10 1 1 1 10 10 26 8 8 9 10 10 14 1 1 6 6 6 15 2 2 11 7 7 13 14 14 18 11 11 11 29 29 30 8 8 16 13 13 22 15 15 23 5 5 5 16 16 35 4 4 19 20 20 22 2 2 2 38 38 39 4 4 4 42 42 43 1 1 1 2 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 12 24 25 41 13 28 28 15 18 10 26 27 26 27 27 9 11 11 14 17 17 6 7 7 15 19 19 11 16 16 13 20 20 18 21 21 29 30 31 30 31 31 16 32 32 22 33 33 23 34 34 16 35 36 35 36 36 19 23 23 22 37 37 38 39 40 39 40 40 42 43 44 43 44 44 104.6268 98.4398 97.813 116.0886 117.6172 108.5535 106.4071 120.7332 132.8516 103.5508 117.891 110.069 104.2155 98.6571 115.8471 112.9536 113.2328 114.2929 123.3786 122.3231 116.7019 122.5303 120.7639 115.6253 129.4429 114.892 104.9286 132.0757 122.9958 118.8608 120.1956 120.7901 110.221 130.2154 119.5635 117.0408 122.2608 120.6888 111.661 110.0298 111.0492 109.1207 107.2207 107.6286 124.188 115.9538 119.8554 115.9356 121.715 122.3493 118.2428 120.5448 121.2123 112.8145 109.8639 103.8085 110.1172 110.7512 109.2879 124.0056 114.0194 121.975 121.2873 121.2495 117.4631 105.0272 110.4249 110.0352 110.7288 109.9759 110.5187 111.2788 105.1716 111.2613 109.6832 109.6478 109.7043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 12 12 12 3 3 9 9 24 24 14 14 14 25 25 22 22 22 41 41 41 13 13 28 28 12 12 28 28 15 15 12 12 18 18 10 10 1 1 26 26 27 27 8 8 9 9 10 10 17 17 10 10 10 14 14 14 6 6 19 19 6 6 15 15 2 2 11 11 7 7 13 13 14 14 21 21 14 14 14 18 18 18 13 13 33 33 15 15 34 34 4 4 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 9 9 9 9 9 9 12 12 12 12 14 14 24 24 24 22 22 25 25 25 21 21 21 12 12 12 12 13 13 13 13 12 12 15 15 10 10 18 18 10 10 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 26 27 10 26 27 6 7 6 7 11 16 38 39 40 19 23 42 43 44 16 35 36 1 7 1 7 15 19 15 19 1 6 13 20 9 11 16 32 8 11 8 11 8 11 14 17 14 17 2 16 2 16 29 30 31 29 30 31 7 20 7 20 22 33 22 33 18 21 18 21 23 34 23 34 8 32 8 32 5 35 36 5 35 36 4 23 4 23 22 37 22 37 20 37 20 -144.0668 91.0878 -25.668 115.0436 -9.8019 -126.5576 5.1336 -177.3054 111.2767 -71.1623 103.2317 -81.2356 178.2703 58.8617 -63.4091 0.2485 -179.7436 -61.4693 179.8374 61.1281 60.023 -63.256 179.9709 178.0718 0.148 -2.8348 179.2414 0.015 179.9964 -178.9221 1.0593 -177.8151 -0.2393 0.2392 -179.8812 -179.1517 0.0168 0.8792 -178.5094 79.2892 -99.8892 -162.8396 17.9821 -29.9042 150.9175 -0.6315 178.663 178.4717 -2.2339 175.906 0.4007 -3.4017 -178.907 61.8211 -176.8516 -57.794 -118.9125 2.4148 121.4725 -0.1591 179.9466 179.8574 -0.0369 -179.9905 0.1065 -0.012 -179.9149 -175.0606 3.8222 0.3849 179.2677 -179.8178 0.0471 0.0523 179.9172 -1.0765 178.2897 -179.9779 -0.6117 81.4684 -155.3934 -34.3985 -99.6887 23.4494 144.4444 -179.9468 0.0447 -0.0445 179.947 -0.0209 179.8936 -179.8848 0.0296 179.9628 0.0452 -0.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 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0.21561 1.17435 0.81396 0.76464 0.51487 0.88182 0.93032 0.80700 0.21626 0.22673 0.21753 1.17417 0.81409 0.73546 0.54664 0.90082 0.91151 0.87802 0.09850 0.22885 0.26565 1.17436 0.81405 0.75291 0.54627 0.91706 0.88976 0.81661 -0.01502 0.19156 0.21125 1.17427 0.81416 0.73781 0.69159 0.90471 0.93637 0.80364 0.12607 0.21328 0.08171 1.17439 0.81397 0.77910 0.26263 0.77957 0.91835 0.86806 -0.01099 -0.04345 0.08444 1.17429 0.81412 0.74778 0.52905 0.93406 0.87890 0.83869 0.10130 0.13334 0.20402 1.17429 0.81431 0.74741 0.68044 0.97216 0.99099 0.70237 0.18855 0.22441 0.05750 1.17427 0.81430 0.74879 0.68104 0.96657 0.80259 0.90063 0.23021 0.09910 0.14546 0.50521 0.20367 0.50271 0.15608 0.48842 0.17866 0.51204 0.25074 0.51175 0.21901 0.51155 0.24122 0.52185 0.21042 0.51816 0.22176 0.51651 0.22965 0.52140 0.27309 0.51540 0.23809 0.51371 0.22994 0.51736 0.24868 0.51496 0.21977 0.51883 0.26451 0.49563 0.15747 0.51653 0.25799 0.51595 0.22868 0.51671 0.25983 -2.7519 -0.6718 -2.6470 3.8770 -138.7705 -153.0420 -148.3097 -17.6538 8.9997 -1.6792 7.9369 -6.3346 -1.6022 -17.6538 8.9997 -1.6792 -249.0132 -19.0181 13.1848 -29.0260 99.0053 -44.6384 2.9657 -9.3718 7.4908 58.5624 -18836.5854 -1371.8117 -754.4640 -843.3909 691.9878 99.7026 -7.5894 -9.0112 0.9405 -3054.4306 -3073.2551 -325.4526 -22.7182 -28.9659 -18.2504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.081900 0.000000 1.685654 7.621956 0.000000 7.705766 11.145051 7.696356 0.000000 7.072731 3.457583 8.507513 13.465274 0.000000 2.767718 7.767941 2.751561 5.027046 9.429415 0.000000 2.904687 5.945913 4.006359 5.618280 7.892829 2.292189 0.000000 3.453108 4.235000 4.457308 10.677032 4.640097 5.996486 5.365991 0.000000 2.035503 4.994146 2.952556 8.433235 6.525512 3.872954 3.569794 2.408097 0.000000 2.906375 3.719716 4.141802 9.516729 5.083821 5.088058 4.226150 1.375116 1.490493 0.000000 3.826057 2.437492 5.265582 9.528287 4.589485 5.612466 4.190110 2.470618 2.559343 1.431004 0.000000 1.869597 6.444387 2.694795 5.922229 8.070958 1.386574 1.332667 4.897825 2.945052 3.928413 4.344393 0.000000 3.984846 8.182484 4.150926 3.721206 10.143266 1.399643 2.346668 7.053065 4.881068 5.993558 6.242417 2.231128 0.000000 4.947814 1.406973 6.422763 10.795021 3.309969 6.930771 5.379419 2.830151 3.825245 2.430380 1.423971 5.611956 7.550084 0.000000 4.014423 7.138904 4.722882 4.211859 9.263442 2.252415 1.420210 6.702333 4.704913 5.530579 5.470741 2.163313 1.440649 6.686138 0.000000 5.301851 2.453964 6.645541 11.870410 2.498649 7.651414 6.343651 2.451016 4.283711 2.796397 2.476018 6.354652 8.449159 1.423819 7.717223 0.000000 4.187311 2.879065 5.601440 8.467555 5.725957 5.206009 3.509476 3.858172 3.042308 2.582241 1.513542 4.024127 5.519374 2.554079 4.574905 3.864678 0.000000 4.616289 3.719110 5.732174 11.750111 3.439913 7.182732 6.275944 1.356700 3.663466 2.340304 2.797065 5.989751 8.166565 2.422429 7.660386 1.416649 4.310334 0.000000 5.307377 9.489439 5.209383 2.487090 11.543178 2.569198 3.691416 8.409538 6.171958 7.348154 7.588227 3.626104 1.411863 8.909854 2.506824 9.839344 6.771505 9.550733 0.000000 5.378484 7.624897 6.137824 3.688540 9.970648 3.595168 2.572550 7.842244 5.916229 6.604323 6.298396 3.557134 2.468334 7.414423 1.415804 8.571737 5.177146 8.697020 2.908443 0.000000 6.724334 2.940484 8.067923 13.241490 1.487358 9.103788 7.695243 3.817924 5.792966 4.307562 3.875692 7.782620 9.870302 2.571494 9.066334 1.512207 5.125120 2.545660 11.264504 9.838394 0.000000 6.364477 9.816726 6.490897 1.403011 12.076729 3.761208 4.216656 9.306776 7.101440 8.147762 8.162621 4.551133 2.395383 9.426316 2.815416 10.482598 7.147259 10.362840 1.413713 2.469766 11.854351 0.000000 6.395588 8.982134 6.880483 2.377821 11.367055 4.157705 3.788943 9.060676 6.994983 7.829236 7.604694 4.527052 2.789981 8.766821 2.418192 9.920362 6.459666 9.986829 2.488494 1.401746 11.212789 1.431843 0.000000 6.551820 1.487016 8.194046 11.313954 3.233001 8.159712 6.146572 5.117002 5.875560 4.649817 3.413806 6.798885 8.474490 2.455791 7.310522 3.241760 3.687869 4.525603 9.772630 7.665240 3.384084 9.995897 9.046984 0.000000 8.141174 12.154726 7.825245 1.464224 14.363253 5.375439 6.472348 11.243004 8.947283 10.164249 10.354259 6.500805 4.282554 11.678243 5.142647 12.667656 9.403505 12.402126 2.875167 4.917968 14.087987 2.452958 3.726577 12.405478 0.000000 2.538525 5.119581 3.363581 7.652976 7.157567 3.507566 3.111736 3.366776 1.097232 2.202607 2.764168 2.688574 4.290795 4.166600 4.063972 4.908373 2.669918 4.519254 5.518617 5.181996 6.410821 6.348327 6.208878 6.020868 8.220873 0.000000 2.454949 5.820092 2.746865 8.933737 7.085775 4.265797 4.459326 2.563541 1.099806 2.170188 3.440238 3.611102 5.407706 4.573811 5.478848 4.785298 4.045358 3.901735 6.603167 6.748190 6.251703 7.656588 7.719897 6.787225 9.291485 1.834539 0.000000 2.836994 8.368236 2.196125 5.538322 9.829694 1.028335 3.239659 6.087611 4.020110 5.347494 6.092745 2.106516 2.230296 7.408914 3.272034 7.985935 5.869088 7.345294 3.059333 4.584037 9.452222 4.404243 5.016001 8.836426 5.630815 3.811870 4.150148 0.000000 3.665177 3.649701 5.120214 7.550936 6.206414 4.360192 2.459282 4.237362 3.042641 2.930180 2.179931 3.158344 4.576789 3.285815 3.546621 4.518279 1.106683 4.835964 5.849116 4.177931 5.805832 6.204448 5.501773 4.121359 8.512468 2.590674 4.123893 5.123916 0.000000 5.200685 2.369613 6.669062 8.963940 5.584707 6.125685 4.224036 4.624510 4.122415 3.477452 2.154915 4.942342 6.283669 2.626186 5.184494 4.047110 1.100732 4.807473 7.480675 5.539594 5.066883 7.685658 6.830073 3.061266 10.008345 3.757331 5.108968 6.857526 1.798443 0.000000 4.461434 3.637333 5.638165 8.269481 6.583958 5.183464 3.809965 4.197631 3.010834 2.894690 2.172220 4.197738 5.464421 3.293867 4.675292 4.511471 1.106610 4.805560 6.616052 5.271309 5.803002 7.007415 6.423126 4.636289 9.139425 2.361865 3.864377 5.786836 1.781702 1.781566 0.000000 5.295842 4.624580 6.233097 12.673560 3.577826 7.969184 7.222639 2.085909 4.493958 3.317430 3.894623 6.831975 9.034955 3.427244 8.610210 2.182229 5.407501 1.098263 10.412052 9.694160 2.757235 11.288663 10.970153 5.341106 13.266011 5.431280 4.532975 8.032369 5.914083 5.891160 5.872494 0.000000 5.673271 10.311720 5.242391 2.793352 12.255888 2.926211 4.538389 8.857564 6.599709 7.885751 8.283052 4.202704 2.192961 9.635526 3.499608 10.480849 7.571600 10.066310 1.092620 4.001048 11.935238 2.201233 3.488309 10.658560 2.586853 6.010341 6.867991 3.051755 6.695761 8.353279 7.355433 10.866486 0.000000 5.796571 7.108786 6.783908 4.557170 9.543908 4.436802 2.892118 7.901282 6.183260 6.641473 6.109715 4.104881 3.466038 7.084444 2.185062 8.312392 4.902205 8.612646 4.002120 1.093678 9.480280 3.466513 2.179431 7.023387 5.877502 5.467330 7.117711 5.456954 3.942384 5.057260 5.115715 9.640951 5.094724 0.000000 7.180285 3.959643 8.374796 14.021125 2.135583 9.690493 8.469762 4.007070 6.213207 4.775611 4.611122 8.417354 10.558381 3.442599 9.857323 2.160532 5.960252 2.662058 11.954574 10.712382 1.108275 12.630072 12.069485 4.491076 14.796826 6.928683 6.495517 9.939410 6.663768 6.001863 6.537244 2.441816 12.559115 10.419617 0.000000 7.408443 2.620782 8.795396 13.507034 2.050800 9.619822 8.072957 4.557124 6.309196 4.828641 4.136934 8.291590 10.280853 2.748016 9.388624 2.162956 5.175512 3.387719 11.648863 10.043804 1.100877 12.142175 11.415262 3.133190 14.418839 6.781379 6.824658 10.036967 5.967843 4.912816 5.797336 3.710382 12.370788 9.601325 1.801727 0.000000 7.433925 9.555644 7.969267 2.526551 12.041191 5.251075 4.728970 9.984262 7.964076 8.723007 8.377503 5.570832 3.882330 9.475073 3.424505 10.686942 7.143502 10.852261 3.451967 2.179855 11.925437 2.165832 1.093717 9.544863 3.989063 7.144890 8.723018 6.105599 6.222857 7.379222 7.108866 11.859435 4.359797 2.535886 12.825695 12.059263 0.000000 7.534601 2.066461 9.174581 11.773304 3.928033 8.965669 6.868778 6.106965 6.774752 5.585911 4.265184 7.634939 9.161211 3.335767 7.924314 4.141553 4.298668 5.488445 10.402472 8.115204 4.077831 10.503872 9.460518 1.100281 12.932793 6.810446 7.696532 9.693826 4.776008 3.452718 5.143054 6.280346 11.332421 7.370279 5.151055 3.561437 9.853826 0.000000 6.793868 2.139647 8.418068 12.069005 2.277607 8.655949 6.742746 5.108389 6.248458 4.923530 3.898808 7.272243 9.085111 2.742615 7.983167 3.029968 4.490458 4.303041 10.422877 8.431951 2.810553 10.726428 9.828345 1.104690 13.119127 6.567238 7.083607 9.264593 4.886244 4.026478 5.462154 4.943929 11.270328 7.834060 3.884213 2.717408 10.368363 1.814215 0.000000 5.984773 2.136587 7.660747 10.383947 3.896213 7.384540 5.283202 5.163281 5.567864 4.524924 3.317852 6.037435 7.615540 2.770818 6.404414 3.722030 3.344630 4.810203 8.892946 6.713825 4.155790 9.072256 8.098506 1.107130 11.497229 5.642767 6.564003 8.119520 3.491199 2.792571 4.390156 5.698363 9.806386 6.055915 5.253064 4.097854 8.589568 1.807943 1.817541 0.000000 6.682283 4.069897 8.053732 13.351306 0.991329 9.144174 7.751752 4.397927 6.360746 4.993162 4.735367 7.814217 9.938577 3.638063 9.145504 2.687958 5.962934 3.256454 11.345240 9.941020 2.033048 11.955238 11.323883 3.832908 14.188186 7.096784 6.863702 9.480043 6.322287 5.975782 6.841882 3.246139 12.007965 9.590424 2.416131 2.881322 12.048883 4.656975 2.888806 4.282461 0.000000 7.915428 12.010999 7.475004 2.132679 14.283627 5.173210 6.461375 10.911219 8.556866 9.845504 10.109717 6.360708 4.219123 11.478084 5.209911 12.443951 9.187890 12.117507 2.862194 5.162332 13.898787 2.778215 4.103293 12.392690 1.107747 7.802795 8.806648 5.320762 8.377165 9.850677 8.811785 12.967497 2.379034 6.161688 14.559207 14.224676 4.495842 12.938242 13.119607 11.546007 14.121944 0.000000 9.233258 13.089946 8.921509 2.048368 15.366851 6.469481 7.476431 12.314569 10.010936 11.214398 11.356563 7.571689 5.344767 12.669577 6.112097 13.693516 10.349291 13.463176 3.947764 5.725820 15.102859 3.328941 4.425376 13.314423 1.099600 9.255706 10.361762 6.728101 9.464929 10.902054 10.068030 14.340197 3.680133 6.604777 15.831800 15.403705 4.443072 13.794845 14.054620 12.395507 15.211040 1.804651 0.000000 7.898439 12.310149 7.487417 2.132402 14.288739 5.170186 6.454967 11.154087 8.930133 10.158954 10.443580 6.356295 4.215559 11.754142 5.204719 12.661215 9.611810 12.322380 2.860500 5.157003 14.077980 2.775498 4.098868 12.509633 1.107668 8.315224 9.240402 5.323831 8.672842 10.271666 9.433690 13.134880 2.379740 6.155357 14.759226 14.485512 4.491124 13.104503 13.148343 11.576224 14.040040 1.810848 1.804821 0.000000 0.4536533 0.0803221 0.0713142 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= 267 267 267 267 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14431 LenP2D= 43911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.72D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1520.17965694110 -1519.53599080592 0.643666135183 -1520.34687847860 -0.810887672685 -1520.67575202492 -0.328873546314 -1520.71414056353 -0.038388538615 -1520.73730317021 -0.023162606677 -1520.73984448559 -0.002541315386 -1520.74034736800 -0.000502882401 -1520.74042731698 -0.000079948984 -1520.74044728356 -0.000019966585 -1520.74045347313 -0.000006189570 -1520.74048723860 -0.000033765470 -1520.74049542574 -0.000008187139 -1520.74049224108 0.000003184659 -1520.74049589501 -0.000003653928 -1520.74049601320 -0.000000118187 -1520.74049601495 -0.000000001747 -1520.74049601506 -0.000000000111 -1520.74049601513 -0.000000000077 -1520.74049602 19 1.516944681139e+03 -8.073020293618e+03 2.782505298287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08266865e+00 -2.64312491e-01 -1.04142738e+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 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008049019 -0.107248635 -0.057167850 0.013106128 -0.027850812 0.015556953 0.009918523 0.131738131 0.000508900 -0.025761643 -0.016782188 0.013170218 0.024648611 0.000581660 -0.031186184 0.004546027 0.029536287 -0.022992690 0.020938447 -0.024676110 0.013978567 0.000920913 0.012155491 0.006092132 0.010174221 -0.016289008 0.047947788 -0.033361977 0.010132242 0.005840672 0.004351162 -0.022282591 -0.013882345 -0.005244323 -0.003986209 0.015349265 -0.017618189 0.009900184 -0.005358000 -0.002558339 0.006325359 -0.001331229 -0.012979878 -0.028969804 0.018628901 0.015232636 -0.000429780 0.010450320 -0.000931815 -0.008790686 -0.005217854 -0.012135080 0.014360209 0.010110369 0.014179392 0.007918802 -0.006663383 -0.006383952 -0.003110369 0.002331582 0.000882631 -0.004147332 0.021117394 0.010043972 0.019523593 -0.013977336 0.005638816 -0.021239451 0.014098438 0.008599614 -0.000651352 -0.020708927 -0.018774387 0.009004544 -0.004677858 -0.004196194 -0.003560207 -0.005788413 -0.001422300 0.005866836 0.000812332 0.003349572 0.007779968 -0.002376308 -0.008147255 -0.000415891 -0.002937305 0.006685165 -0.000309750 -0.000028808 -0.006766025 -0.003484795 0.002855810 0.005493811 0.005992807 0.004025543 -0.006117512 0.004237671 -0.002345559 0.002390167 -0.004338809 0.002792129 -0.001001514 0.003731075 0.011437109 0.001612161 -0.003990707 -0.005273100 -0.005216411 -0.000736042 0.000911108 0.001601442 -0.006051734 0.000551292 0.004385905 0.008476636 -0.002479388 -0.006845955 0.002714194 -0.004931532 -0.008472064 0.013166877 -0.004467411 0.006295239 0.006946263 -0.000147232 -0.004902267 -0.003099433 0.002425800 0.005793505 0.002352866 -0.007053909 0.131738131 0.019709641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.80817999238 -1520.80820646807 -0.000026475692 -1520.80819458231 0.000011885754 -1520.80820702968 -0.000012447366 -1520.80820754922 -0.000000519534 -1520.80820756233 -0.000000013110 -1520.80820756577 -0.000000003444 -1520.80820756588 -0.000000000114 -1520.80820756591 -0.000000000030 -1520.80820756592 -0.000000000007 -1520.80820757 10 1.514530352734e+03 -8.039755257012e+03 2.767547163021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.203871 -18.801683 -18.787551 -18.774389 -18.742212 -14.064813 -14.012818 -14.007105 -9.991561 -9.981537 -9.977405 -9.963447 -9.960796 -9.959937 -9.958872 -9.946515 -9.943387 -9.940956 -9.940803 -9.937943 -9.932667 -9.923061 -9.919142 -9.912250 -9.891424 -7.800091 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0.176203 0.180446 0.182271 0.187090 0.191126 0.200060 0.202767 0.209156 0.223344 0.225847 0.230412 0.239635 0.250209 0.255402 0.260145 0.264783 0.269028 0.273195 0.278192 0.281001 0.287056 0.294290 0.296982 0.303316 0.306232 0.312528 0.317292 0.322980 0.325190 0.332258 0.336919 0.340218 0.345614 0.355798 0.360469 0.362047 0.366711 0.378790 0.382430 0.383719 0.389616 0.394965 0.400828 0.402533 0.403342 0.410400 0.413249 0.417650 0.420883 0.431085 0.433309 0.445184 0.449369 0.458848 0.471734 0.473928 0.487516 0.491498 0.507977 0.512792 0.534626 0.553115 0.556369 0.567108 0.579204 0.587734 0.588519 0.601248 0.605973 0.620560 0.628595 0.635831 0.643315 0.647717 0.651748 0.671845 0.688333 0.697100 0.701139 0.722782 0.736824 0.750642 0.755007 0.768704 0.776042 0.778909 0.790625 0.818727 0.830353 0.848553 0.851372 0.853876 0.870916 0.886953 0.902027 0.906383 0.907507 0.915394 0.928175 0.935724 0.949241 0.958498 0.967470 0.974281 0.980663 1.007077 1.011268 1.023231 1.041548 1.054276 1.066394 1.078676 1.080269 1.091450 1.103048 1.105565 1.114718 1.142136 1.146493 1.158115 1.163507 1.173697 1.190177 1.216899 1.221754 1.231789 1.281082 1.291360 1.300867 1.305873 1.341299 1.427006 1.450048 1.476674 1.496352 1.519059 1.637955 1.726722 1.788590 5.076085 5.103130 5.152435 7.487213 22.294881 22.321168 22.472478 22.504077 22.527128 22.535905 22.541593 22.570264 22.575914 22.578293 22.627477 22.642015 22.654942 22.677055 22.698123 22.763729 22.764845 31.478092 31.540789 31.555779 41.434334 41.465010 41.551127 41.552384 191.749705 121.096413 29.116422 29.117392 29.119100 29.121306 22.044015 22.046659 22.045631 15.952973 15.955494 15.957464 15.953992 15.958790 15.954955 15.958274 15.954097 15.958258 15.953257 15.954140 15.954010 15.952930 15.954148 15.954958 15.955025 15.954818 18.399749 17.463745 17.466508 17.475017 2.535726 2.491909 1.815951 2.551520 2.519686 1.884191 2.116826 1.618944 1.786739 1.648602 1.997160 1.666162 1.721702 1.828340 1.572650 1.878400 1.570174 1.792397 1.565426 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74123 1.22704 0.98192 1.00228 1.14205 0.82220 1.79655 1.79168 1.80073 0.20986 0.21053 0.21002 0.68784 0.62499 0.73231 0.43012 0.26439 0.62096 1.13230 0.85946 0.93811 0.91130 1.35035 1.02943 1.05381 0.47188 0.25017 0.30261 1.13285 0.85901 0.97273 1.02809 1.10180 0.95217 1.20003 0.45697 0.39668 0.52415 1.13233 0.85935 0.94598 0.90202 0.98378 1.14940 1.29510 0.18864 0.34278 0.46471 1.13240 0.85946 0.94910 0.91202 1.32831 1.13011 0.96529 0.54712 0.36294 0.25655 1.15914 0.83109 0.82979 0.73687 0.96784 1.03126 1.12338 0.05112 0.21488 0.42791 1.15978 0.83028 0.88115 0.78608 1.03257 0.97567 0.90593 0.15918 -0.00852 0.29270 1.15977 0.83028 0.88748 0.76106 0.93801 1.14153 0.84237 -0.09152 0.26304 0.26594 1.17442 0.81390 0.72588 0.84218 0.88737 0.95502 0.77470 0.12451 0.25683 0.19645 1.17439 0.81394 0.75978 0.39891 0.87458 0.89364 0.79859 -0.09435 0.08542 0.21123 1.17440 0.81379 0.75393 0.43665 0.90136 0.91037 0.76410 -0.04653 -0.12283 0.20108 1.17436 0.81404 0.76473 0.50938 0.81822 0.87844 0.86135 0.08699 0.11820 0.23017 1.17432 0.81394 0.75985 0.29767 0.92501 0.83329 0.83667 -0.12146 -0.04141 0.18709 1.17447 0.81380 0.76941 0.35713 0.93570 0.77962 0.80611 0.01279 0.02576 0.18251 1.17432 0.81396 0.75787 0.40870 0.82420 0.92970 0.85010 0.00935 0.02991 0.22037 1.17436 0.81386 0.75254 0.41512 0.89787 0.91425 0.78983 -0.15219 -0.15356 0.23123 1.17414 0.81425 0.71629 0.76907 0.91319 0.90658 0.92971 0.19874 0.20859 0.22244 1.17440 0.81403 0.76406 0.53086 0.88888 0.93646 0.76634 0.23244 0.18641 0.23017 1.17422 0.81414 0.73589 0.55284 0.89993 0.91593 0.84873 0.10059 0.17184 0.28606 1.17437 0.81407 0.75178 0.55414 0.92402 0.92242 0.77047 0.03278 0.14145 0.23117 1.17437 0.81416 0.73589 0.71717 0.90056 0.98850 0.71038 0.13334 0.25602 0.05862 1.17448 0.81401 0.77642 0.32338 0.76198 0.94157 0.81781 -0.04793 -0.09341 0.18177 1.17434 0.81414 0.74918 0.54591 0.91312 0.91495 0.79836 0.06007 0.13972 0.24105 1.17438 0.81427 0.74680 0.70973 0.97700 0.93384 0.71278 0.19564 0.19331 0.08265 1.17435 0.81432 0.74848 0.68915 0.86084 0.82597 0.94900 0.16621 0.12997 0.17775 0.50898 0.20518 0.50140 0.17039 0.46577 0.16939 0.49997 0.20504 0.50717 0.22998 0.50719 0.26457 0.51614 0.23054 0.51237 0.23126 0.51256 0.23587 0.51407 0.27762 0.51187 0.24028 0.51072 0.23478 0.51358 0.25272 0.50543 0.21248 0.51307 0.26729 0.48815 0.16950 0.51158 0.26657 0.51266 0.23837 0.51152 0.26587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.703299 -0.299426 -0.624486 -0.264106 -0.443305 -0.373277 -0.014804 0.002058 -0.751272 0.083853 0.213676 -0.255883 0.335028 0.142702 -0.018485 0.316689 -0.853011 -0.524059 -0.500184 -0.316701 -0.489017 0.349932 -0.350838 -0.540401 -0.536036 0.285834 0.328211 0.364846 0.294991 0.262841 0.228235 0.253320 0.256367 0.251561 0.208308 0.247852 0.254492 0.233702 0.282086 0.219634 0.342347 0.221851 0.248969 0.222606 0.00000 -7.27646815e-01 -4.92871080e-01 4.28139177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8495 -1.2528 0.1088 2.2365 -122.2892 -166.9535 -154.9775 -4.9655 -6.9076 0.1860 25.7842 -18.8801 -6.9041 -4.9655 -6.9076 0.1860 -273.1816 -218.6576 75.3683 -11.4199 106.5920 48.2549 -8.2797 -29.8167 -0.3878 -9.7103 -13825.8711 -2833.5234 -671.3941 -227.4531 -213.6788 -176.6979 -128.5488 -312.0714 -179.9395 -2931.5064 -2829.9633 -524.9448 -132.2804 -135.2277 -29.6436 0 -1520.8082076 3.373E-9 7.926E-6 19.1699415,-14.0368817,-5.1330599,-3.6917289,-5.135667,0.1383089 C01 [X(C17H19N3O4S1)] -0.7276468 -0.4928711 0.0428139 @ 0.000029845 -0.000030093 0.000007706 0.000002495 -0.000022219 0.000007398 -0.000017626 0.000029731 -0.000000068 -0.000000583 0.000006029 0.000000805 -0.000002811 0.000003416 0.000017024 -0.000007730 -0.000008276 0.000007714 -0.000004296 0.000002364 0.000003365 0.000003468 0.000004493 -0.000004720 -0.000022436 0.000013387 -0.000020942 0.000005988 -0.000018542 -0.000007094 -0.000002855 0.000010091 0.000000440 0.000001119 -0.000005839 -0.000002598 0.000004255 0.000006854 -0.000006356 0.000004098 0.000022610 -0.000002759 0.000001287 0.000001760 -0.000003493 -0.000008229 -0.000008246 0.000003700 -0.000003765 -0.000001232 0.000009365 -0.000000005 -0.000000067 0.000000708 -0.000003803 -0.000003353 0.000001255 -0.000000114 0.000001453 0.000001059 0.000009242 -0.000009231 -0.000023225 -0.000000520 0.000000870 0.000000881 -0.000000383 0.000000663 0.000001903 -0.000003088 0.000001263 0.000002359 0.000003223 0.000003925 -0.000000605 0.000000975 0.000002266 0.000000849 0.000007107 -0.000001489 0.000003134 0.000007978 0.000007753 -0.000008626 0.000002906 0.000000582 0.000001424 -0.000001543 0.000000510 0.000000892 -0.000000975 0.000001573 -0.000003580 0.000000790 -0.000002159 -0.000003955 0.000002262 0.000004454 -0.000002003 -0.000001159 0.000000284 0.000003285 0.000001161 -0.000004022 0.000002185 -0.000002020 -0.000002527 0.000003422 -0.000001495 0.000001831 0.000003018 0.000000538 -0.000002845 0.000003410 -0.000000490 -0.000005325 0.000003505 -0.000002010 -0.000004951 0.000003365 -0.000000273 -0.000009254 -0.000000150 -0.000000174 0.000004313 -0.000001647 -0.000000353 0.000004611 -0.000000423 -0.000000002 0.000002584 -0.000001927 342.26459999999975 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000119560 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.26459999999975 0 1 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19263.inp" -scrdir="/scratch/" chk=000119560-Freq.chk nprocshared=8 mem=21GB #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 000119560 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000049 0.077430 0.026024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.351028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2236.8695394963 296 688 296 95 95 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.081899 0.000000 1.685655 7.621956 0.000000 7.705766 11.145051 7.696355 0.000000 7.072731 3.457583 8.507513 13.465275 0.000000 2.767718 7.767941 2.751561 5.027046 9.429415 0.000000 2.904687 5.945913 4.006359 5.618280 7.892829 2.292189 0.000000 3.453108 4.235000 4.457308 10.677032 4.640097 5.996486 5.365991 0.000000 2.035503 4.994146 2.952556 8.433235 6.525512 3.872954 3.569794 2.408097 0.000000 2.906375 3.719716 4.141802 9.516729 5.083821 5.088058 4.226150 1.375116 1.490493 0.000000 3.826056 2.437491 5.265582 9.528287 4.589486 5.612466 4.190111 2.470618 2.559343 1.431004 0.000000 1.869597 6.444387 2.694794 5.922228 8.070958 1.386573 1.332667 4.897825 2.945052 3.928414 4.344393 0.000000 3.984845 8.182483 4.150926 3.721206 10.143266 1.399643 2.346667 7.053064 4.881068 5.993558 6.242416 2.231128 0.000000 4.947814 1.406972 6.422763 10.795020 3.309970 6.930771 5.379418 2.830151 3.825245 2.430381 1.423971 5.611956 7.550083 0.000000 4.014423 7.138904 4.722882 4.211859 9.263443 2.252416 1.420209 6.702333 4.704912 5.530580 5.470741 2.163314 1.440649 6.686138 0.000000 5.301851 2.453964 6.645541 11.870411 2.498649 7.651414 6.343651 2.451016 4.283712 2.796397 2.476018 6.354652 8.449159 1.423820 7.717224 0.000000 4.187310 2.879066 5.601440 8.467555 5.725958 5.206009 3.509475 3.858172 3.042308 2.582242 1.513542 4.024127 5.519373 2.554079 4.574905 3.864678 0.000000 4.616289 3.719110 5.732174 11.750112 3.439913 7.182732 6.275945 1.356701 3.663467 2.340304 2.797066 5.989751 8.166565 2.422430 7.660386 1.416649 4.310335 0.000000 5.307377 9.489439 5.209383 2.487089 11.543178 2.569198 3.691415 8.409538 6.171958 7.348154 7.588226 3.626104 1.411863 8.909853 2.506823 9.839344 6.771504 9.550734 0.000000 5.378484 7.624896 6.137824 3.688540 9.970649 3.595168 2.572550 7.842244 5.916228 6.604324 6.298396 3.557134 2.468334 7.414422 1.415804 8.571737 5.177146 8.697020 2.908443 0.000000 6.724334 2.940484 8.067924 13.241490 1.487358 9.103788 7.695244 3.817924 5.792967 4.307562 3.875693 7.782621 9.870302 2.571495 9.066334 1.512207 5.125121 2.545660 11.264504 9.838394 0.000000 6.364477 9.816726 6.490896 1.403011 12.076729 3.761208 4.216656 9.306776 7.101439 8.147762 8.162621 4.551133 2.395383 9.426315 2.815416 10.482599 7.147259 10.362840 1.413712 2.469766 11.854352 0.000000 6.395587 8.982134 6.880482 2.377821 11.367055 4.157704 3.788942 9.060676 6.994983 7.829236 7.604693 4.527052 2.789981 8.766820 2.418191 9.920361 6.459665 9.986829 2.488494 1.401746 11.212789 1.431844 0.000000 6.551819 1.487016 8.194046 11.313954 3.233002 8.159712 6.146572 5.117002 5.875560 4.649818 3.413807 6.798885 8.474490 2.455792 7.310521 3.241760 3.687869 4.525604 9.772629 7.665239 3.384085 9.995897 9.046983 0.000000 8.141175 12.154726 7.825244 1.464224 14.363253 5.375439 6.472348 11.243004 8.947283 10.164249 10.354259 6.500805 4.282554 11.678242 5.142647 12.667657 9.403505 12.402127 2.875167 4.917969 14.087988 2.452958 3.726578 12.405478 0.000000 2.538525 5.119581 3.363581 7.652976 7.157568 3.507567 3.111736 3.366776 1.097232 2.202607 2.764168 2.688575 4.290794 4.166600 4.063972 4.908373 2.669917 4.519255 5.518617 5.181996 6.410821 6.348327 6.208877 6.020868 8.220874 0.000000 2.454950 5.820092 2.746865 8.933738 7.085775 4.265797 4.459327 2.563541 1.099807 2.170188 3.440238 3.611103 5.407706 4.573811 5.478848 4.785299 4.045358 3.901736 6.603167 6.748191 6.251703 7.656588 7.719897 6.787226 9.291486 1.834540 0.000000 2.836995 8.368235 2.196125 5.538321 9.829694 1.028335 3.239659 6.087611 4.020110 5.347494 6.092745 2.106515 2.230295 7.408914 3.272034 7.985935 5.869088 7.345295 3.059333 4.584037 9.452223 4.404242 5.016000 8.836427 5.630815 3.811870 4.150149 0.000000 3.665176 3.649701 5.120213 7.550936 6.206415 4.360192 2.459281 4.237362 3.042641 2.930180 2.179931 3.158344 4.576788 3.285815 3.546621 4.518280 1.106683 4.835964 5.849115 4.177930 5.805832 6.204447 5.501773 4.121359 8.512467 2.590674 4.123893 5.123916 0.000000 5.200684 2.369613 6.669062 8.963940 5.584707 6.125685 4.224036 4.624511 4.122415 3.477453 2.154916 4.942343 6.283669 2.626186 5.184494 4.047110 1.100732 4.807473 7.480675 5.539594 5.066883 7.685658 6.830072 3.061266 10.008345 3.757332 5.108968 6.857526 1.798443 0.000000 4.461433 3.637333 5.638164 8.269480 6.583959 5.183464 3.809965 4.197631 3.010834 2.894690 2.172220 4.197738 5.464420 3.293867 4.675291 4.511471 1.106610 4.805560 6.616051 5.271309 5.803002 7.007414 6.423126 4.636289 9.139425 2.361865 3.864377 5.786836 1.781702 1.781566 0.000000 5.295842 4.624579 6.233097 12.673559 3.577826 7.969184 7.222639 2.085909 4.493957 3.317430 3.894622 6.831975 9.034954 3.427244 8.610210 2.182228 5.407500 1.098262 10.412051 9.694159 2.757235 11.288662 10.970152 5.341106 13.266010 5.431279 4.532974 8.032369 5.914083 5.891160 5.872493 0.000000 5.673271 10.311720 5.242391 2.793352 12.255889 2.926211 4.538389 8.857564 6.599708 7.885751 8.283052 4.202704 2.192961 9.635526 3.499609 10.480849 7.571599 10.066311 1.092620 4.001048 11.935238 2.201233 3.488309 10.658560 2.586853 6.010340 6.867991 3.051755 6.695761 8.353279 7.355433 10.866485 0.000000 5.796571 7.108787 6.783908 4.557170 9.543908 4.436802 2.892118 7.901282 6.183260 6.641473 6.109715 4.104881 3.466038 7.084444 2.185062 8.312392 4.902205 8.612647 4.002120 1.093678 9.480281 3.466513 2.179431 7.023388 5.877503 5.467331 7.117712 5.456954 3.942385 5.057260 5.115715 9.640951 5.094724 0.000000 7.180284 3.959643 8.374796 14.021125 2.135584 9.690492 8.469762 4.007070 6.213207 4.775611 4.611122 8.417354 10.558381 3.442599 9.857322 2.160531 5.960252 2.662057 11.954574 10.712382 1.108275 12.630071 12.069484 4.491077 14.796826 6.928683 6.495517 9.939409 6.663768 6.001863 6.537243 2.441816 12.559115 10.419617 0.000000 7.408442 2.620781 8.795396 13.507034 2.050801 9.619821 8.072957 4.557124 6.309195 4.828640 4.136934 8.291589 10.280852 2.748016 9.388623 2.162956 5.175512 3.387719 11.648863 10.043803 1.100877 12.142174 11.415261 3.133190 14.418839 6.781378 6.824658 10.036967 5.967842 4.912816 5.797336 3.710382 12.370788 9.601325 1.801728 0.000000 7.433925 9.555644 7.969266 2.526551 12.041191 5.251076 4.728970 9.984262 7.964076 8.723007 8.377503 5.570832 3.882331 9.475072 3.424505 10.686942 7.143502 10.852261 3.451967 2.179855 11.925437 2.165833 1.093718 9.544862 3.989063 7.144890 8.723018 6.105599 6.222857 7.379222 7.108865 11.859435 4.359798 2.535886 12.825695 12.059263 0.000000 7.534600 2.066461 9.174581 11.773304 3.928033 8.965669 6.868779 6.106965 6.774751 5.585911 4.265184 7.634940 9.161211 3.335767 7.924313 4.141553 4.298668 5.488444 10.402472 8.115204 4.077830 10.503872 9.460518 1.100280 12.932793 6.810446 7.696533 9.693826 4.776009 3.452718 5.143054 6.280345 11.332421 7.370279 5.151054 3.561437 9.853826 0.000000 6.793868 2.139647 8.418069 12.069005 2.277607 8.655949 6.742747 5.108389 6.248458 4.923531 3.898809 7.272243 9.085111 2.742615 7.983167 3.029968 4.490458 4.303041 10.422877 8.431951 2.810553 10.726428 9.828345 1.104691 13.119128 6.567239 7.083608 9.264594 4.886245 4.026479 5.462155 4.943928 11.270328 7.834061 3.884212 2.717408 10.368363 1.814215 0.000000 5.984772 2.136586 7.660747 10.383947 3.896214 7.384540 5.283202 5.163280 5.567863 4.524924 3.317852 6.037435 7.615539 2.770817 6.404414 3.722030 3.344630 4.810203 8.892945 6.713824 4.155790 9.072256 8.098505 1.107129 11.497229 5.642767 6.564003 8.119520 3.491199 2.792571 4.390155 5.698363 9.806386 6.055915 5.253064 4.097854 8.589568 1.807942 1.817542 0.000000 6.682282 4.069897 8.053732 13.351306 0.991329 9.144173 7.751752 4.397927 6.360745 4.993162 4.735367 7.814217 9.938576 3.638063 9.145503 2.687958 5.962934 3.256453 11.345239 9.941020 2.033048 11.955238 11.323882 3.832908 14.188185 7.096784 6.863702 9.480043 6.322287 5.975782 6.841882 3.246139 12.007965 9.590424 2.416132 2.881322 12.048882 4.656975 2.888806 4.282461 0.000000 7.915428 12.010999 7.475004 2.132678 14.283627 5.173209 6.461374 10.911218 8.556866 9.845504 10.109717 6.360708 4.219124 11.478083 5.209911 12.443951 9.187889 12.117507 2.862194 5.162332 13.898787 2.778215 4.103292 12.392689 1.107747 7.802795 8.806648 5.320762 8.377165 9.850677 8.811784 12.967497 2.379034 6.161688 14.559206 14.224675 4.495842 12.938242 13.119607 11.546006 14.121944 0.000000 9.233258 13.089945 8.921508 2.048368 15.366851 6.469481 7.476430 12.314569 10.010936 11.214398 11.356563 7.571688 5.344767 12.669576 6.112096 13.693516 10.349290 13.463176 3.947763 5.725820 15.102859 3.328940 4.425376 13.314422 1.099600 9.255706 10.361762 6.728100 9.464928 10.902053 10.068029 14.340197 3.680133 6.604777 15.831799 15.403704 4.443072 13.794845 14.054620 12.395507 15.211040 1.804651 0.000000 7.898440 12.310149 7.487417 2.132401 14.288739 5.170186 6.454967 11.154087 8.930132 10.158954 10.443580 6.356295 4.215560 11.754141 5.204719 12.661215 9.611809 12.322381 2.860500 5.157003 14.077981 2.775497 4.098867 12.509633 1.107667 8.315224 9.240403 5.323831 8.672842 10.271666 9.433690 13.134880 2.379740 6.155356 14.759226 14.485512 4.491124 13.104503 13.148344 11.576224 14.040040 1.810848 1.804821 0.000000 C17H19N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:17,25,24,23,20,19,18,21,9,11,16,22,15,13,10,14,12,8,7,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,25.3/rA:44S3OO1OONN2N2CC3C3C3C3C3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1;s8s9;s10;s1s6s7;s6;s2s11;s7s13;s14;s11;s8s16;s13;s15;s5s16;s4s19;s20s22;s2;s4;s9;s9;s6;s17;s17;s17;s18;s19;s20;s21;s21;s23;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4536533 0.0803221 0.0713142 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= 18528 NPrTT= 94109 LenC2= 14431 LenP2D= 43911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.72D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1520.23926218296 -1520.23769908926 0.001563093697 -1519.83185203581 0.405847053447 -1519.68352299091 0.148329044901 -1520.78119422611 -1.097671235199 -1520.74874697381 0.032447252301 -1520.74561721471 0.003129759106 -1520.80551366136 -0.059896446654 -1520.80794387837 -0.002430217010 -1520.80803599454 -0.000092116170 -1520.80818677504 -0.000150780504 -1520.80821984107 -0.000033066024 -1520.80822511103 -0.000005269964 -1520.80823119607 -0.000006085041 -1520.80823142275 -0.000000226678 -1520.80823121612 0.000000206633 -1520.80823182949 -0.000000613370 -1520.80823191250 -0.000000083014 -1520.80823191426 -0.000000001759 -1520.80823191443 -0.000000000172 -1520.80823191446 -0.000000000023 -1520.80823191454 -0.000000000081 -1520.80823191 22 1.514530126402e+03 -8.039754898773e+03 2.767547000960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979199071. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 9.55D+02 1.81D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.27D+02 3.03D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.57D+00 1.96D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.11D-03 2.84D-03. 105 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.69D-07 4.46D-05. 18 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.60D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.86D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 654 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.596 5.562 257.968 -9.046 -0.614 136.454 686.333 -15.992 592.006 -17.270 -15.216 243.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3829.600S 2017-08-26T17:39:15.000+02:00 -88.20387 -18.80169 -18.78754 -18.77439 -18.74221 -14.06482 -14.01283 -14.00710 -9.99156 -9.98154 -9.97741 -9.96345 -9.96081 -9.95993 -9.95888 -9.94652 -9.94338 -9.94097 -9.94080 -9.93793 -9.93268 -9.92307 -9.91915 -9.91226 -9.89142 -7.80009 -5.82066 -5.81875 -5.81284 -0.97761 -0.96448 -0.95827 -0.93612 -0.88899 -0.87696 -0.82442 -0.78203 -0.74815 -0.74728 -0.71114 -0.69281 -0.68790 -0.66187 -0.65161 -0.63318 -0.62430 -0.60735 -0.58437 -0.55720 -0.55332 -0.54612 -0.53591 -0.50948 -0.48900 -0.47485 -0.47020 -0.46173 -0.45150 -0.42895 -0.42464 -0.42393 -0.41976 -0.41443 -0.40966 -0.40770 -0.40407 -0.39685 -0.38920 -0.38584 -0.38455 -0.37917 -0.37019 -0.36830 -0.35895 -0.35344 -0.34361 -0.33899 -0.33546 -0.33252 -0.32261 -0.30940 -0.29987 -0.29390 -0.28978 -0.26997 -0.25420 -0.24916 -0.24008 -0.23459 -0.22835 -0.21967 -0.21688 -0.21333 -0.20100 -0.19238 -0.09770 -0.06393 -0.05785 -0.04512 -0.03244 -0.02224 -0.01122 0.00302 0.03449 0.03562 0.03813 0.07081 0.07823 0.08258 0.08975 0.09261 0.10301 0.10375 0.11094 0.11543 0.12315 0.12747 0.12919 0.13787 0.14323 0.14567 0.14845 0.15350 0.15928 0.15980 0.16308 0.16804 0.17275 0.17620 0.18043 0.18227 0.18709 0.19113 0.20007 0.20274 0.20915 0.22335 0.22583 0.23041 0.23961 0.25018 0.25542 0.26011 0.26479 0.26902 0.27317 0.27817 0.28099 0.28705 0.29431 0.29696 0.30333 0.30624 0.31252 0.31727 0.32302 0.32521 0.33227 0.33692 0.34020 0.34559 0.35578 0.36043 0.36205 0.36669 0.37877 0.38244 0.38370 0.38973 0.39497 0.40082 0.40250 0.40334 0.41039 0.41323 0.41762 0.42087 0.43107 0.43332 0.44516 0.44936 0.45884 0.47173 0.47393 0.48750 0.49148 0.50796 0.51276 0.53460 0.55314 0.55637 0.56710 0.57918 0.58771 0.58850 0.60125 0.60596 0.62055 0.62860 0.63583 0.64331 0.64770 0.65172 0.67182 0.68832 0.69708 0.70111 0.72268 0.73683 0.75060 0.75501 0.76870 0.77603 0.77889 0.79063 0.81872 0.83037 0.84857 0.85138 0.85389 0.87093 0.88696 0.90202 0.90639 0.90751 0.91541 0.92818 0.93572 0.94924 0.95849 0.96747 0.97430 0.98065 1.00706 1.01128 1.02323 1.04154 1.05429 1.06642 1.07867 1.08026 1.09143 1.10303 1.10554 1.11466 1.14215 1.14648 1.15808 1.16355 1.17369 1.19018 1.21689 1.22176 1.23180 1.28108 1.29135 1.30086 1.30587 1.34129 1.42702 1.45005 1.47671 1.49637 1.51908 1.63794 1.72669 1.78861 5.07610 5.10310 5.15242 7.48719 22.29487 22.32116 22.47248 22.50406 22.52713 22.53590 22.54159 22.57026 22.57591 22.57829 22.62747 22.64202 22.65494 22.67705 22.69812 22.76373 22.76484 31.47809 31.54079 31.55577 41.43434 41.46501 41.55113 41.55239 191.74970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.703297 -0.299380 -0.624485 -0.264088 -0.443258 -0.373302 -0.014675 0.001918 -0.751295 0.084065 0.213439 -0.255878 0.335112 0.142938 -0.018782 0.316336 -0.852963 -0.523915 -0.500252 -0.316451 -0.489160 0.349897 -0.350849 -0.540490 -0.536058 0.285855 0.328228 0.364858 0.294989 0.262841 0.228231 0.253310 0.256394 0.251533 0.208353 0.247918 0.254512 0.233708 0.282114 0.219653 0.342343 0.221855 0.248967 0.222613 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 21 22 23 24 25 S O O O O N N N C C C C C C C C C C C C C C C C C 0.703297 -0.299380 -0.624485 -0.264088 -0.100915 -0.008444 -0.014675 0.001918 -0.137213 0.084065 0.213439 -0.255878 0.335112 0.142938 -0.018782 0.316336 -0.066901 -0.270604 -0.243858 -0.064917 -0.032889 0.349897 -0.096337 0.194986 0.157377 0.00000 -7.33460518e-01 -4.64110176e-01 1.45137729e-01 4.22595960e+02 5.56195325e+00 2.57968128e+02 -9.04637425e+00 -6.13956477e-01 1.36454353e+02 -6.0062 -0.0019 -0.0014 -0.0013 3.3665 5.3869 10.7038 19.9962 35.5796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6859 19.9579 35.5721 47.0941 54.9245 76.0208 90.2106 95.8354 104.3468 110.7135 121.4372 153.5264 181.9052 185.1847 187.8070 194.3706 210.2409 215.4561 234.7652 244.1653 258.1528 266.9665 284.0897 311.5071 320.7575 333.5740 354.4177 370.6877 388.0759 404.7182 415.3845 436.5188 465.9888 491.8852 510.7475 517.5768 523.0185 524.5699 566.6183 610.2498 628.9009 638.8999 646.0137 707.8315 737.5914 744.6711 754.4129 769.5829 772.1407 808.0783 810.1685 826.9896 832.4434 841.2068 864.3575 901.9676 914.3740 929.4146 931.7303 950.2307 952.5012 959.1999 990.2725 1024.1738 1050.0184 1059.1866 1093.9181 1112.6070 1117.5012 1120.1307 1124.6124 1150.3846 1151.4832 1157.6908 1170.8930 1187.2843 1202.0023 1206.5376 1255.3953 1259.1681 1284.8263 1290.0365 1305.5326 1323.6778 1343.8199 1375.4242 1381.0350 1391.5249 1406.7152 1409.9443 1425.5072 1433.5218 1434.8280 1450.2268 1461.8888 1465.7826 1466.7413 1470.8006 1478.7980 1480.8726 1487.3898 1490.1620 1495.1953 1534.3144 1563.0037 1583.0644 1639.0715 2958.6034 2965.3012 2968.0473 2990.2661 3044.3636 3046.1076 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