Gaussian 09 GINC-KIMIK2032 CBGUSER 000218753 EM64L-G09RevD.01 28-Nov-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 326.2867999999998 0 1 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,4,5,6,3,1,2/E:(18,19)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1,19.1/rA:41SSOOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32372.inp" -scrdir="/scratch/" chk=000218753.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 000218753 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 32 32 16 16 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 1 1 1 1 1 31.9720718 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 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 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 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 (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 1 1 2 2 2 3 3 4 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 2 16 4 5 6 14 17 41 12 15 31 17 20 22 11 12 23 24 13 25 26 27 28 14 29 30 32 33 16 34 35 36 37 18 19 38 21 39 21 40 22 2.0572 1.8216 1.6792 1.4219 1.4239 1.4808 1.3501 0.9719 1.4963 1.4968 1.0272 1.3696 1.3557 1.157 1.5333 1.5375 1.11 1.1071 1.5327 1.1081 1.1085 1.1134 1.1116 1.5238 1.1095 1.1097 1.1026 1.1026 1.5272 1.1164 1.1145 1.1102 1.113 1.4195 1.384 1.0877 1.4153 1.093 1.4109 1.0991 1.4234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 14 2 12 12 15 17 11 11 11 12 12 23 10 10 10 13 13 25 7 7 7 10 10 27 11 11 11 14 14 29 3 3 3 13 13 32 7 7 7 16 16 34 1 1 1 15 15 36 3 3 8 17 17 19 18 18 21 8 8 21 19 19 20 1 2 2 2 2 2 2 3 4 7 7 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 4 5 6 5 6 6 17 41 15 31 31 20 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 14 29 30 29 30 30 13 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 8 18 18 19 38 38 21 39 39 21 40 40 20 22 22 102.4953 97.4752 109.7314 109.896 106.6049 105.5382 124.1017 117.8833 117.2249 111.7755 109.7062 109.4321 117.3211 110.9661 110.2605 110.1398 109.378 110.3429 105.6181 110.9808 109.9743 109.8319 109.9961 109.9399 105.9978 108.9179 107.7831 113.1276 109.8796 110.2767 106.7828 110.6437 110.7054 110.6342 109.7913 109.8127 105.1151 102.0375 108.041 108.0406 113.9198 113.9086 110.2659 107.0958 113.2151 108.8662 111.1232 110.2622 106.2767 109.6271 110.9328 106.8687 112.355 110.9109 105.961 119.7552 116.1777 124.0671 117.4767 119.8832 122.64 119.6491 120.625 119.7259 122.3475 116.19 121.4626 119.1384 120.4489 120.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 9 9 22 22 21 21 39 39 -1 -2 179.9601 estimate D2E/DX2|estimate D2E/DX2 180.0063 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 16 16 16 2 2 2 1 5 6 17 17 17 14 14 15 15 15 31 31 31 12 12 12 31 31 31 20 20 17 17 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 29 29 29 30 30 30 7 7 7 34 34 34 35 35 35 3 3 8 8 17 17 38 38 18 18 39 39 8 8 40 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 16 16 16 4 4 4 14 14 14 17 17 12 12 12 12 12 12 15 15 15 15 15 15 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 5 6 15 36 37 41 41 41 13 32 33 8 18 10 27 28 10 27 28 16 34 35 16 34 35 3 18 21 40 13 25 26 13 25 26 13 25 26 7 27 28 7 27 28 7 27 28 14 29 30 14 29 30 14 29 30 3 32 33 3 32 33 3 32 33 1 36 37 1 36 37 1 36 37 19 38 19 38 21 39 21 39 20 22 20 22 19 22 19 22 -72.7746 37.9122 177.6641 81.4843 -43.179 -158.2437 -133.4507 113.3176 -20.326 179.972 59.6098 -59.6787 -0.0953 179.9214 -176.7311 64.0975 -53.7243 -55.1556 -174.327 67.8512 -167.7792 69.3894 -48.5703 70.4872 -52.3441 -170.3039 -179.9876 -0.0057 0.0098 -179.993 -179.9356 -57.9937 58.2897 58.7185 -179.3396 -63.0562 -57.4519 64.4901 -179.2265 -175.6351 -57.7799 59.6664 -53.7723 64.0829 -178.4708 61.9991 179.8544 -62.6994 -179.7656 58.2822 -57.8346 58.3052 -63.647 -179.7638 -58.054 179.9937 63.877 -179.3905 -63.2231 64.4476 -56.9032 59.2642 -173.0651 58.1974 174.3648 -57.9645 177.497 -58.6686 59.7183 -58.3826 65.4518 -176.1613 59.1922 -176.9735 -58.5865 179.9851 -0.0301 0.0026 179.9874 -0.0035 179.9947 -179.9878 0.0104 0.0074 -179.9934 -179.9908 0.0084 -0.0109 179.99 179.9921 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 10463 LenP2D= 31967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00241 0.00271 0.00331 0.00340 0.00397 0.00429 0.00497 0.00527 0.00604 0.00712 0.01237 0.01903 0.01914 0.02026 0.02041 0.02077 0.02125 0.02171 0.02349 0.02818 0.03507 0.03561 0.03659 0.04139 0.04314 0.04638 0.04793 0.04814 0.04892 0.05083 0.05270 0.05406 0.05446 0.05577 0.05729 0.06374 0.07853 0.08182 0.08250 0.08272 0.08733 0.09081 0.10741 0.11063 0.12094 0.12160 0.12177 0.12548 0.12642 0.12714 0.12795 0.13316 0.13469 0.14105 0.14883 0.16001 0.16006 0.16015 0.16162 0.17128 0.19413 0.21234 0.21886 0.21905 0.21915 0.21976 0.22337 0.22446 0.23185 0.23357 0.23623 0.24131 0.24728 0.25390 0.25753 0.26704 0.28233 0.28657 0.29059 0.29186 0.29693 0.30326 0.31276 0.31981 0.32226 0.32301 0.32437 0.32503 0.32572 0.32614 0.32642 0.32733 0.32761 0.32808 0.32914 0.33075 0.33344 0.33411 0.33580 0.33852 0.34475 0.35085 0.36493 0.40161 0.42031 0.42557 0.43259 0.43581 0.47261 0.50324 0.52638 0.53323 0.55814 0.64750 1.07918 1.25192 RFO step: Lambda=-3.56944430D-08. 1 2 3 0.00104627 0.00000192 0.00000000 0.00000185 0.00000013 0.00000013 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 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 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 4.68551 3.53159 3.51796 3.07048 3.05601 2.82151 2.60354 1.89692 2.78605 2.77536 1.94333 2.57129 2.56781 2.26169 2.91935 2.91223 2.09192 2.09869 2.92212 2.09693 2.09724 2.09445 2.11328 2.88860 2.09191 2.09154 2.08945 2.08905 2.90975 2.10678 2.09161 2.09881 2.08965 2.69078 2.64421 2.06381 2.70214 2.06706 2.68460 2.06928 2.71042 1.64886 1.69104 1.86406 2.03418 1.88533 1.87224 2.07360 2.05245 1.86715 2.05362 1.98161 1.98266 2.05750 1.96405 1.92134 1.90530 1.89860 1.90964 1.86212 1.95951 1.91121 1.90727 1.91334 1.91227 1.85743 1.94278 1.88171 1.95584 1.91426 1.90862 1.85831 1.94802 1.91916 1.91835 1.90505 1.90473 1.86665 1.85595 1.89574 1.89714 1.96344 1.96332 1.88628 1.89655 1.99230 1.88675 1.90437 1.91689 1.86616 1.95369 1.86487 1.87353 1.92921 1.95325 1.88542 2.08620 2.04058 2.15640 2.06012 2.08970 2.13336 2.08535 2.10548 2.09235 2.14951 2.03256 2.10111 2.05749 2.11973 2.10596 3.14842 3.14172 -1.84579 0.09543 2.46087 1.75008 -0.36419 -2.38317 -2.75032 1.60927 -0.64544 -3.11736 1.04875 -0.99967 0.00068 3.14114 3.04384 0.94361 -1.09574 -0.86279 -2.96302 1.28081 -2.88822 1.26533 -0.80862 1.01886 -1.11078 3.09846 3.13886 -0.00153 0.00042 -3.14134 3.13912 -1.01453 1.01370 1.01816 -3.13550 -1.10727 -1.02035 1.10918 3.13741 3.13782 -1.06445 0.96733 -1.01151 1.06941 3.10119 1.01657 3.09749 -1.15391 -3.12511 1.04124 -1.00922 1.02976 -1.08708 -3.13754 -1.00254 -3.11938 1.11335 -3.13385 -1.06069 1.07455 -1.00883 1.06432 -3.08363 1.02556 3.09871 -1.04924 3.05829 -1.14824 0.95410 -1.04262 1.03404 3.13638 0.99769 3.07434 -1.10650 -3.13894 0.00188 0.00147 -3.14089 -0.00030 3.14100 -3.14110 0.00020 -0.00070 3.14124 3.14119 -0.00006 0.00067 -3.14127 -3.14075 0.00050 0.00002 0.00002 -0.00009 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00014 -0.00017 -0.00002 -0.00004 -0.00008 -0.00024 0.00007 0.00003 -0.00010 0.00012 0.00015 0.00013 0.00014 0.00016 0.00014 0.00014 0.00016 0.00014 0.00011 0.00008 0.00008 0.00010 0.00007 0.00007 0.00008 0.00005 0.00005 0.00037 0.00035 0.00037 0.00035 0.00033 0.00035 0.00036 0.00034 0.00036 0.00017 0.00019 0.00011 0.00019 0.00021 0.00013 0.00015 0.00017 0.00009 -0.00008 -0.00004 0.00005 -0.00003 0.00002 0.00010 -0.00005 -0.00001 0.00008 0.00020 0.00020 -0.00010 -0.00010 0.00003 0.00005 0.00004 0.00006 0.00005 0.00003 0.00003 0.00001 -0.00009 -0.00007 0.00005 0.00007 4.68530 3.53176 3.51786 3.07057 3.05593 2.82142 2.60351 1.89690 2.78605 2.77537 1.94333 2.57131 2.56782 2.26168 2.91935 2.91224 2.09191 2.09869 2.92210 2.09693 2.09723 2.09445 2.11329 2.88861 2.09192 2.09155 2.08946 2.08904 2.90971 2.10679 2.09161 2.09880 2.08964 2.69077 2.64420 2.06381 2.70214 2.06706 2.68460 2.06928 2.71042 1.64883 1.69055 1.86437 2.03396 1.88560 1.87255 2.07342 2.05251 1.86744 2.05360 1.98159 1.98263 2.05749 1.96406 1.92133 1.90532 1.89858 1.90963 1.86211 1.95951 1.91121 1.90726 1.91335 1.91228 1.85742 1.94275 1.88170 1.95589 1.91426 1.90862 1.85830 1.94804 1.91916 1.91837 1.90505 1.90471 1.86663 1.85597 1.89575 1.89719 1.96342 1.96330 1.88625 1.89658 1.99233 1.88674 1.90435 1.91684 1.86617 1.95361 1.86491 1.87347 1.92925 1.95326 1.88546 2.08620 2.04059 2.15640 2.06013 2.08969 2.13337 2.08535 2.10549 2.09235 2.14952 2.03255 2.10112 2.05749 2.11974 2.10596 3.14856 3.14167 -1.84563 0.09576 2.46103 1.74978 -0.36453 -2.38355 -2.75596 1.60344 -0.65142 -3.11698 1.04915 -0.99927 0.00070 3.14087 3.04350 0.94330 -1.09608 -0.86323 -2.96344 1.28038 -2.88833 1.26520 -0.80879 1.01884 -1.11082 3.09838 3.13862 -0.00146 0.00045 -3.14144 3.13925 -1.01438 1.01382 1.01830 -3.13533 -1.10713 -1.02022 1.10934 3.13755 3.13793 -1.06437 0.96741 -1.01141 1.06948 3.10126 1.01666 3.09755 -1.15386 -3.12474 1.04159 -1.00885 1.03011 -1.08675 -3.13719 -1.00218 -3.11904 1.11371 -3.13367 -1.06050 1.07465 -1.00864 1.06453 -3.08350 1.02571 3.09888 -1.04915 3.05821 -1.14828 0.95415 -1.04264 1.03405 3.13649 0.99763 3.07433 -1.10642 -3.13874 0.00208 0.00138 -3.14099 -0.00026 3.14105 -3.14106 0.00026 -0.00064 3.14127 3.14122 -0.00005 0.00058 -3.14133 -3.14070 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000009 0.007967 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.997003e-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 1 1 2 2 2 3 3 4 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 2 16 4 5 6 14 17 41 12 15 31 17 20 22 11 12 23 24 13 25 26 27 28 14 29 30 32 33 16 34 35 36 37 18 19 38 21 39 21 40 22 2.4795 1.8688 1.8616 1.6248 1.6172 1.4931 1.3777 1.0038 1.4743 1.4687 1.0284 1.3607 1.3588 1.1968 1.5449 1.5411 1.107 1.1106 1.5463 1.1096 1.1098 1.1083 1.1183 1.5286 1.107 1.1068 1.1057 1.1055 1.5398 1.1149 1.1068 1.1106 1.1058 1.4239 1.3993 1.0921 1.4299 1.0938 1.4206 1.095 1.4343 -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 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 2 1 1 1 4 4 5 14 2 12 12 15 17 11 11 11 12 12 23 10 10 10 13 13 25 7 7 7 10 10 27 11 11 11 14 14 29 3 3 3 13 13 32 7 7 7 16 16 34 1 1 1 15 15 36 3 3 8 17 17 19 18 18 21 8 8 21 19 19 20 1 2 2 2 2 2 2 3 4 7 7 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 4 5 6 5 6 6 17 41 15 31 31 20 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 14 29 30 29 30 30 13 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 8 18 18 19 38 38 21 39 39 21 40 40 20 22 22 94.4728 96.8897 106.803 116.5501 108.0217 107.2714 118.8087 117.5969 106.9796 117.6637 113.5379 113.5983 117.886 112.5318 110.0845 109.1656 108.7817 109.414 106.6916 112.2716 109.5041 109.2786 109.6261 109.5652 106.423 111.3131 107.8138 112.0615 109.6791 109.356 106.4731 111.6131 109.9599 109.9134 109.1511 109.1332 106.9511 106.3379 108.6179 108.6979 112.497 112.4901 108.076 108.6644 114.1501 108.1029 109.1124 109.8298 106.923 111.9382 106.849 107.3455 110.5355 111.9129 108.0264 119.5305 116.9169 123.5526 118.0361 119.7312 122.2327 119.4818 120.6352 119.883 123.158 116.4571 120.3849 117.8854 121.4517 120.6628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 9 22 21 39 -1 180.391 -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 16 16 16 2 2 2 1 5 6 17 17 17 14 14 15 15 15 31 31 31 12 12 12 31 31 31 20 20 17 17 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 29 29 29 30 30 30 7 7 7 34 34 34 35 35 35 3 3 8 8 17 17 38 38 18 18 39 39 8 8 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 16 16 16 4 4 4 14 14 14 17 17 12 12 12 12 12 12 15 15 15 15 15 15 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 5 6 15 36 37 41 41 41 13 32 33 8 18 10 27 28 10 27 28 16 34 35 16 34 35 3 18 21 40 13 25 26 13 25 26 13 25 26 7 27 28 7 27 28 7 27 28 14 29 30 14 29 30 14 29 30 3 32 33 3 32 33 3 32 33 1 36 37 1 36 37 1 36 37 19 38 19 38 21 39 21 39 20 22 20 22 19 22 19 -105.7559 5.468 140.9975 100.2722 -20.8666 -136.5458 -157.582 92.2045 -36.9808 -178.6117 60.0891 -57.2767 0.0387 179.9742 174.3993 54.0652 -62.7814 -49.4344 -169.7685 73.3849 -165.4827 72.4982 -46.3306 58.3763 -63.6428 177.5284 179.8436 -0.0874 0.0241 -179.9856 179.8584 -58.1283 58.0807 58.336 -179.6507 -63.4417 -58.462 63.5513 179.7603 179.7837 -60.9885 55.4241 -57.9553 61.2726 177.6851 58.2453 177.4732 -66.1142 -179.0554 59.6588 -57.8238 59.0008 -62.2851 -179.7677 -57.4412 -178.7271 63.7903 -179.5562 -60.7731 61.5669 -57.8019 60.9812 -176.6788 58.76 177.5432 -60.1168 175.2271 -65.7895 54.6661 -59.7375 59.2459 179.7015 57.1632 176.1466 -63.3978 -179.8482 0.1078 0.0845 -179.9595 -0.017 179.9661 -179.9719 0.0113 -0.0398 179.9798 179.9768 -0.0035 0.0382 -179.9813 -179.9518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2867999999998 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,4,5,6,3,1,2/E:(18,19)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1,19.1/rA:41SSOOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057162 0.000000 11.351209 11.973035 0.000000 2.819655 1.679205 11.085289 0.000000 2.868601 1.421919 11.693539 2.491233 0.000000 2.872793 1.423863 13.301899 2.475500 2.513861 0.000000 4.067786 4.859895 7.326352 4.424374 4.750541 6.208104 0.000000 12.881471 13.500725 2.352465 12.425117 13.382072 14.747731 9.011392 0.000000 17.697365 18.294304 6.669143 17.183632 18.133104 19.538004 13.803759 4.818052 0.000000 6.507189 7.187241 4.860109 6.471323 6.985864 8.530378 2.468650 6.598277 11.363861 0.000000 7.728848 8.394921 3.733689 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7.623661 1.106832 2.179963 10.055162 11.255436 12.460747 11.445231 12.567793 13.887128 4.250288 4.642142 5.331293 5.002704 2.409638 3.060495 6.888543 6.627364 2.987161 7.834403 7.612456 1.785040 0.000000 2.435019 2.830872 10.030814 3.979672 2.257816 4.174268 2.754607 11.761301 16.627857 5.119925 6.578428 4.201367 7.642177 9.037335 2.191851 1.110643 11.352904 12.354882 13.684793 13.110378 14.059237 15.457807 5.152874 5.034901 6.812684 6.909392 4.669812 4.597044 7.605333 7.675065 2.562543 9.277733 9.339777 2.516979 3.104684 0.000000 2.438763 4.090671 9.705541 5.142656 3.970378 5.268535 2.684344 11.400656 16.235563 4.880848 6.297118 4.010543 7.344815 8.713311 2.205571 1.105797 11.007391 12.012178 13.326103 12.736936 13.685293 15.073034 4.608417 5.121252 6.762484 6.392290 4.114796 4.733994 7.526552 7.178389 2.975164 9.120740 8.838426 3.113555 2.568880 1.793440 0.000000 13.835504 14.713528 2.604319 14.973909 13.639989 16.220136 9.762247 3.423613 5.778105 7.312017 6.333927 8.763193 4.830561 4.093036 11.162629 12.071884 2.182343 1.092120 2.186492 3.873876 3.451731 4.678082 7.269165 7.255890 6.673444 6.674291 9.027922 9.001007 4.732529 4.742396 9.684680 4.538471 4.537599 11.619870 11.301390 12.153150 11.828515 0.000000 16.082963 17.009309 4.554184 17.132085 15.980648 18.550042 12.014460 3.929236 3.594865 9.527921 8.352803 10.888459 6.967733 5.865114 13.360914 14.373317 3.424402 2.171233 1.093841 3.438611 2.190820 2.737148 9.555161 9.557570 8.549768 8.532768 11.048406 11.023257 6.992105 6.984702 12.011128 6.067003 6.048977 13.767301 13.407755 14.513770 14.157591 2.539194 0.000000 14.609843 15.672099 4.454352 15.377049 14.931067 17.283531 10.794409 2.090768 3.563868 8.470543 6.955665 9.392104 6.208663 4.680855 11.864201 13.170685 3.306243 3.877901 3.444461 1.095016 2.188818 2.721368 8.793280 8.820153 6.826346 6.775951 9.295319 9.263923 6.658585 6.628276 11.069126 4.416286 4.370544 12.100032 11.670324 13.523679 13.143617 4.967931 4.359854 0.000000 4.166950 2.358963 13.408417 1.003806 3.238089 2.807217 6.430740 14.700913 19.487298 8.658777 9.747925 7.351569 11.071779 12.197873 5.267483 5.027997 14.591531 15.753376 16.968959 15.961140 17.087048 18.389356 9.129136 8.558158 9.488580 10.015848 7.693484 7.030240 11.008035 11.455080 6.390270 12.065042 12.484267 4.440522 5.754855 4.781075 6.052554 15.739472 17.892569 16.142136 0.000000 1.1301274 0.0334276 0.0333540 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= 237 239 239 240 241 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 10241 LenP2D= 31154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.43D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 235 235 235 235 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1765.65225933032 -1765.30852478122 0.343734549098 -1766.05675707883 -0.748232297601 -1766.31728661408 -0.260529535255 -1766.32087127032 -0.003584656241 -1766.35176268626 -0.030891415944 -1766.35421234115 -0.002449654887 -1766.35446758058 -0.000255239428 -1766.35451010202 -0.000042521442 -1766.35451593867 -0.000005836644 -1766.35444342915 0.000072509513 -1766.35444084764 0.000002581509 -1766.35444391715 -0.000003069507 -1766.35444390034 0.000000016816 -1766.35444394604 -0.000000045709 -1766.35444395335 -0.000000007303 -1766.35444395347 -0.000000000126 -1766.35444395351 -0.000000000040 -1766.35444395355 -0.000000000040 -1766.35444395 19 1.761911885890e+03 -7.848317670411e+03 2.474008235120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17771833e-01 -1.32220199e-01 -4.38499739e-02 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 16 16 8 8 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 1 1 1 1 1 0.001136667 0.016758440 -0.091025959 -0.089669720 0.062645030 -0.044187975 0.005183907 -0.004998656 -0.000843937 -0.054542670 0.026217185 0.021674339 -0.037471979 -0.200979420 0.077904919 0.197371159 0.092119726 0.018455638 0.002096086 0.018740150 0.000630315 0.004834184 -0.006116732 -0.000875561 -0.084471387 0.025757709 0.008765948 0.002235505 0.005034136 -0.003709270 0.000129642 -0.002612246 0.000587906 0.003365023 -0.011133673 -0.009237025 0.002013475 0.003216786 -0.000159388 0.000558567 -0.012308467 -0.000941183 -0.013334344 -0.003720680 0.001152661 -0.017057160 -0.013232270 -0.000771222 -0.013498220 0.007608995 0.001747814 0.005862148 -0.000551572 -0.000500347 -0.008547587 -0.007372774 0.000154641 0.004061817 0.004440017 -0.000040484 -0.005208626 0.005945401 0.000818748 0.074483764 -0.022124987 -0.007687462 0.001022759 0.002752204 0.000447801 0.000418945 0.000270554 0.002975932 0.000114444 -0.000106215 0.001291803 0.000355283 -0.000326560 -0.001099881 0.000120036 -0.002940126 0.002075903 0.000440922 0.000801610 0.003619467 -0.000618448 0.003383981 0.000925319 -0.000643254 0.003503246 -0.000039419 -0.000332516 -0.004275560 0.002619575 0.002269639 0.003002804 -0.000372519 0.002284438 0.002967254 0.000499434 0.000460963 -0.001471842 -0.003047938 -0.000049632 -0.005982975 0.000986593 0.002520054 0.004400902 0.000728772 0.002508350 0.004275859 0.004119140 0.001235674 -0.002488943 -0.000281473 -0.000693694 -0.000228082 0.000035656 -0.000772417 -0.003053637 -0.000160587 0.009828204 0.012183427 0.012763306 0.200979420 0.033614383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1766.46840630204 -1766.46842080015 -0.000014498110 -1766.46840843718 0.000012362979 -1766.46842061183 -0.000012174653 -1766.46842014006 0.000000471772 -1766.46842154335 -0.000001403289 -1766.46842156562 -0.000000022272 -1766.46842157519 -0.000000009572 -1766.46842157725 -0.000000002057 -1766.46842157762 -0.000000000370 -1766.46842157762 -0.000000000001 -1766.46842157769 -0.000000000070 -1766.46842158 12 1.759677561428e+03 -7.690798640527e+03 2.397263200158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.06368 0.13581 0.19587 1.17429 0.81427 0.72209 0.62273 0.85374 0.88121 0.92176 0.05810 0.13538 0.17919 1.17434 0.81426 0.73205 0.62396 0.80365 0.88083 0.94147 0.03009 0.12495 0.24028 1.17426 0.81420 0.72387 0.62263 0.85079 0.88574 0.93441 0.04840 0.13113 0.20772 1.17444 0.81410 0.74875 0.62874 0.77491 0.82080 0.97778 0.03850 0.08620 0.22656 1.17434 0.81429 0.73431 0.59734 0.80721 0.87897 0.94260 -0.00040 0.11224 0.20524 1.17435 0.81412 0.71703 0.83067 0.79976 0.89234 0.94849 0.10976 0.18269 0.29413 1.17444 0.81413 0.78786 0.25314 0.82317 0.90549 0.79316 -0.00163 0.08203 0.18857 1.17433 0.81416 0.75262 0.51805 0.90674 0.94249 0.78402 -0.00511 0.18582 0.23459 1.17444 0.81405 0.76143 0.53431 0.94518 0.92015 0.72813 0.09964 0.05825 0.21976 1.17443 0.81406 0.76708 0.54853 0.86363 0.97099 0.74118 0.17797 0.18859 0.20313 1.17426 0.81414 0.75126 0.39253 0.87616 0.92399 0.84492 -0.12189 -0.25358 0.23242 1.17458 0.81370 0.78544 0.33561 0.93423 0.80729 0.79250 0.14812 0.24543 0.20982 0.51190 0.26614 0.51279 0.29602 0.51290 0.29132 0.51274 0.29294 0.51458 0.26716 0.51156 0.28872 0.51169 0.27380 0.51170 0.27271 0.50148 0.22732 0.51273 0.25962 0.51248 0.25869 0.50900 0.26197 0.51318 0.26641 0.49584 0.19522 0.50245 0.19846 0.50899 0.22742 0.51199 0.21994 0.51378 0.21501 0.47315 0.14691 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 S S O O 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 H H H H H 0.100731 0.970417 -0.250843 -0.558325 -0.501806 -0.494073 -0.279811 -0.039388 -0.018788 -0.391444 -0.362767 -0.365874 -0.393163 -0.290766 -0.266128 -0.763336 0.179645 -0.307716 -0.255352 -0.449587 0.365799 -0.246721 0.221960 0.191193 0.195774 0.194315 0.218262 0.199720 0.214512 0.215587 0.271202 0.227645 0.228829 0.229028 0.220415 0.308942 0.299093 0.263595 0.268070 0.271206 0.379948 0.00000 -7.71628705e-02 -2.71514111e-01 -8.92147194e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1961 -0.6901 -0.2268 0.7524 -262.8164 -145.1327 -143.4662 28.8871 7.4837 2.4662 -79.0113 38.6724 40.3389 28.8871 7.4837 2.4662 -287.6056 -16.1849 -18.0957 -179.3687 -62.7864 13.1357 -98.0232 11.9273 -9.0960 45.9630 -54104.1235 -749.5686 -630.6239 3113.9308 1585.2336 -94.2116 4.6245 340.3708 26.9488 -6489.8257 -6188.0041 -233.1147 312.7688 74.4597 65.0754 0 -1766.4684216 3.649E-9 1.765E-5 -58.7429521,28.7519571,29.990995,21.4768864,5.5639171,1.8335606 C01 [X(C13H19N3O4S2)] -0.0771629 -0.2715141 -0.0892147 @ 0.000018309 0.000022110 -0.000026803 -0.000014312 0.000110742 0.000060739 0.000010485 0.000032396 0.000005400 0.000031219 -0.000078239 -0.000041320 -0.000007842 -0.000024314 0.000017055 0.000003635 0.000002973 -0.000013981 0.000005000 0.000032356 0.000010397 0.000006958 0.000007890 0.000000114 0.000007359 0.000000271 -0.000007901 -0.000003146 0.000001541 -0.000003120 -0.000007160 -0.000009433 0.000000547 0.000017475 -0.000013915 -0.000006242 0.000015614 0.000010055 -0.000001002 -0.000034058 -0.000032279 -0.000012100 -0.000029741 -0.000019452 0.000001880 -0.000018461 -0.000033001 -0.000006607 0.000008722 -0.000019661 0.000013994 -0.000002854 0.000003468 -0.000003455 -0.000000235 -0.000002491 -0.000002527 -0.000004315 -0.000005452 -0.000011199 -0.000001416 0.000003629 -0.000003233 -0.000006130 -0.000010955 0.000013942 0.000000926 0.000000743 0.000001659 0.000001485 -0.000001541 0.000001339 0.000001445 0.000001630 0.000000292 0.000000234 0.000000979 0.000000393 -0.000000783 0.000002503 -0.000000368 -0.000004067 0.000002481 0.000001218 -0.000003233 -0.000001928 0.000001051 0.000001073 -0.000003589 0.000001271 0.000000969 0.000002619 -0.000006225 0.000004191 0.000005878 0.000002888 0.000000594 -0.000000476 0.000001423 0.000009074 0.000004367 0.000001428 0.000001730 0.000001271 -0.000003024 0.000000666 0.000003406 0.000001626 0.000003138 0.000004387 0.000005348 0.000001812 -0.000001718 0.000001115 0.000000368 -0.000001713 0.000002168 0.000000836 -0.000001631 0.000001260 -0.000015563 0.000004092 0.000000559 326.2867999999998 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000218753 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H19N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2867999999998 0 1 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7527.inp" -scrdir="/scratch/" chk=000218753-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 000218753 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 32 32 16 16 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 1 1 1 1 1 31.9720718 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 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 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 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 (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| 0.000144 0.000037 0.091051 0.024566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.698638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.3893896332 274 628 274 91 91 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 41 41 41 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 0 326.2867999999998 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479464 0.000000 11.548636 12.494407 0.000000 3.274261 1.861622 12.618759 0.000000 3.334225 1.624827 11.539036 2.824414 0.000000 3.513905 1.617173 14.048634 2.805094 2.790654 0.000000 4.132997 5.146838 7.474692 5.531590 4.526612 6.686397 0.000000 13.023578 14.046296 2.365910 13.919513 13.217127 15.643285 9.071113 0.000000 17.890386 18.915050 6.779931 18.733817 18.052299 20.514181 13.949583 4.882027 0.000000 6.587635 7.566974 4.984824 7.807711 6.756082 9.119847 2.490015 6.651689 11.513160 0.000000 7.866190 8.883736 3.818391 8.911709 8.121201 10.469293 3.868525 5.204691 10.085642 1.544855 0.000000 5.324966 6.388942 6.336362 6.464567 5.798470 7.972549 1.474316 7.742187 12.622421 1.541088 2.566343 0.000000 9.137973 10.097172 2.418648 10.257429 9.195466 11.653392 5.056803 4.241954 9.030904 2.566791 1.546322 3.943847 0.000000 10.394610 11.390743 1.493079 11.394072 10.540315 12.973292 6.374388 2.743592 7.591165 3.922783 2.543407 5.109678 1.528579 0.000000 2.830834 4.045459 8.809082 4.308535 3.832104 5.585800 1.468658 10.253846 15.131118 3.853410 5.080042 2.518164 6.395748 7.621389 0.000000 1.868839 3.219165 9.856819 4.107458 3.114409 4.578496 2.444433 11.474140 16.347860 4.894720 6.282810 3.810792 7.448564 8.784297 1.539771 0.000000 12.799725 13.769702 1.377733 13.809079 12.838792 15.339060 8.751835 1.360669 5.402208 6.267123 4.982682 7.543144 3.712641 2.456277 10.044014 11.146954 0.000000 13.916789 14.846056 2.387842 14.981456 13.839277 16.389437 9.843671 2.453685 4.919223 7.356848 6.199758 8.724005 4.797276 3.753481 11.191645 12.207837 1.423897 0.000000 15.186621 16.138329 3.658893 16.202004 15.154648 17.696337 11.129423 2.835432 3.593529 8.639637 7.397782 9.952684 6.073232 4.876671 12.445008 13.509202 2.420402 1.399253 0.000000 14.334410 15.367172 3.593902 15.189503 14.548708 16.968901 10.411461 1.358829 3.568394 8.004703 6.543648 9.064260 5.598472 4.102198 11.569989 12.809986 2.329671 2.783241 2.441926 0.000000 15.403365 16.405446 4.149746 16.319920 15.510253 17.993123 11.409907 2.444639 2.631112 8.948418 7.566467 10.126035 6.432943 5.036328 12.639968 13.810849 2.772278 2.443757 1.429912 1.420629 0.000000 16.755059 17.770436 5.583534 17.629788 16.893633 19.365025 12.790914 3.742457 1.196832 10.343367 8.932992 11.480806 7.847105 6.422428 13.993020 15.191018 4.205863 3.765755 2.498419 2.480662 1.434294 0.000000 6.601510 7.792638 5.105767 8.241919 7.020890 9.279630 2.716356 6.916339 11.705595 1.106995 2.187821 2.167698 2.805715 4.220360 4.081029 4.871846 6.416111 7.405973 8.718393 8.262844 9.122608 10.528414 0.000000 6.825383 7.466080 5.095937 7.779231 6.448909 8.995188 2.729963 6.930864 11.728850 1.110576 2.178640 2.178556 2.793798 4.216711 4.149604 5.053704 6.417810 7.402966 8.723463 8.282741 9.138088 10.548600 1.779055 0.000000 8.070245 8.880284 4.133997 8.709050 8.108005 10.489641 4.162248 5.220923 10.056543 2.182332 1.109646 2.797742 2.185196 2.782559 5.244284 6.570895 5.167056 6.442383 7.562029 6.512366 7.611008 8.932618 3.101474 2.532826 0.000000 7.892159 9.166409 4.130288 9.134068 8.578861 10.744865 4.160451 5.184991 10.014563 2.179536 1.109809 2.793894 2.184531 2.769289 5.198909 6.441566 5.148967 6.431104 7.541324 6.471112 7.577033 8.893694 2.540674 3.094399 1.777454 0.000000 5.331610 6.753065 6.549818 6.756282 6.401468 8.305354 2.098046 7.759792 12.596689 2.180307 2.821766 1.108336 4.252658 5.252293 2.724098 4.031340 7.678464 8.910551 10.083239 9.044037 10.162520 11.480294 2.508455 3.095888 3.160621 2.593173 0.000000 5.644617 6.417233 6.515698 6.207379 5.820583 8.032523 2.159336 7.725951 12.571181 2.183561 2.776535 1.118300 4.223478 5.211224 2.858294 4.298335 7.646155 8.882010 10.056127 9.012978 10.134335 11.453700 3.092875 2.552992 2.543793 3.088554 1.783798 0.000000 9.328599 10.039620 2.625613 10.250833 8.990717 11.574409 5.197418 4.649251 9.284955 2.814638 2.187511 4.248689 1.106992 2.161532 6.595250 7.572962 3.944784 4.852106 6.174918 5.970283 6.675613 8.096615 3.151988 2.584714 2.537581 3.102059 4.799542 4.437308 0.000000 9.161029 10.279212 2.633368 10.603616 9.401968 11.791012 5.181765 4.628745 9.258648 2.799329 2.186768 4.236707 1.106797 2.161157 6.546888 7.445345 3.937490 4.850305 6.164622 5.945441 6.655180 8.072510 2.582580 3.121707 3.101964 2.545976 4.439647 4.765189 1.779007 0.000000 4.468572 5.040101 7.521490 5.574740 4.118508 6.548087 1.028363 9.266547 14.118378 2.677353 4.141752 2.107626 5.143119 6.540346 2.103263 2.684417 8.838455 9.850268 11.171159 10.618025 11.544639 12.945689 2.940246 2.483139 4.383470 4.663986 2.984429 2.591797 5.064570 5.292960 0.000000 10.620647 11.460339 2.122719 11.309875 10.600308 13.061951 6.624654 2.695259 7.475663 4.275883 2.834200 5.298047 2.202840 1.105688 7.802308 9.061471 2.735799 4.069866 5.045326 3.975003 5.023963 6.344081 4.811491 4.468963 2.618829 3.150535 5.507561 5.162268 2.541466 3.102888 6.762402 0.000000 10.479548 11.678062 2.123590 11.640166 10.958067 13.261137 6.617789 2.656889 7.438333 4.270029 2.840284 5.295441 2.202593 1.105476 7.768099 8.959905 2.717298 4.057872 5.024047 3.934743 4.990975 6.308212 4.459478 4.803681 3.180140 2.611425 5.203639 5.456643 3.102716 2.535352 6.940103 1.789731 0.000000 3.008293 3.648501 9.221997 3.520008 3.459314 5.249194 2.177072 10.561547 15.421329 4.361518 5.461698 2.957921 6.834569 7.985131 1.114860 2.176679 10.421455 11.604808 12.830436 11.857437 12.967179 14.298777 4.814290 4.528549 5.400316 5.650404 3.281811 2.867444 6.957628 7.143135 2.555529 8.015727 8.185811 0.000000 2.993632 4.681281 8.881391 4.760787 4.757918 6.146623 2.095765 10.161846 15.001417 4.091072 5.123150 2.673971 6.513952 7.623661 1.106831 2.179963 10.055163 11.255436 12.460747 11.445232 12.567794 13.887129 4.250288 4.642141 5.331293 5.002704 2.409638 3.060496 6.888544 6.627364 2.987161 7.834403 7.612456 1.785039 0.000000 2.435019 2.830873 10.030814 3.979672 2.257816 4.174268 2.754607 11.761301 16.627858 5.119926 6.578428 4.201368 7.642178 9.037336 2.191851 1.110643 11.352905 12.354883 13.684793 13.110378 14.059238 15.457808 5.152874 5.034901 6.812684 6.909392 4.669812 4.597044 7.605334 7.675065 2.562544 9.277734 9.339777 2.516980 3.104684 0.000000 2.438763 4.090671 9.705540 5.142656 3.970378 5.268535 2.684344 11.400656 16.235564 4.880848 6.297118 4.010543 7.344815 8.713311 2.205571 1.105797 11.007392 12.012178 13.326103 12.736937 13.685294 15.073035 4.608417 5.121251 6.762484 6.392290 4.114796 4.733994 7.526552 7.178388 2.975163 9.120740 8.838426 3.113555 2.568879 1.793440 0.000000 13.835505 14.713529 2.604320 14.973909 13.639989 16.220137 9.762248 3.423614 5.778105 7.312017 6.333927 8.763193 4.830561 4.093036 11.162630 12.071885 2.182343 1.092120 2.186492 3.873877 3.451732 4.678082 7.269165 7.255891 6.673445 6.674291 9.027922 9.001007 4.732529 4.742397 9.684680 4.538471 4.537599 11.619871 11.301391 12.153150 11.828515 0.000000 16.082963 17.009309 4.554184 17.132085 15.980649 18.550042 12.014460 3.929237 3.594866 9.527921 8.352804 10.888459 6.967733 5.865114 13.360915 14.373317 3.424401 2.171234 1.093842 3.438612 2.190821 2.737148 9.555160 9.557570 8.549768 8.532768 11.048406 11.023257 6.992105 6.984702 12.011128 6.067003 6.048977 13.767301 13.407755 14.513770 14.157591 2.539194 0.000000 14.609842 15.672099 4.454352 15.377048 14.931067 17.283531 10.794409 2.090768 3.563868 8.470542 6.955665 9.392103 6.208663 4.680855 11.864200 13.170685 3.306243 3.877900 3.444461 1.095016 2.188818 2.721369 8.793280 8.820153 6.826345 6.775950 9.295319 9.263923 6.658585 6.628276 11.069125 4.416285 4.370544 12.100032 11.670324 13.523679 13.143616 4.967932 4.359855 0.000000 4.166950 2.358963 13.408416 1.003806 3.238090 2.807218 6.430740 14.700913 19.487298 8.658777 9.747925 7.351569 11.071780 12.197874 5.267483 5.027997 14.591531 15.753377 16.968958 15.961140 17.087049 18.389356 9.129137 8.558158 9.488580 10.015848 7.693484 7.030241 11.008035 11.455080 6.390270 12.065042 12.484267 4.440522 5.754854 4.781075 6.052554 15.739472 17.892569 16.142136 0.000000 C13H19N3O4S2 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 0 326.2867999999998 AuxInfo=1/0/N:11,10,13,19,18,12,15,14,16,22,20,21,17,9,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,10.2,11.3,12.3,13.3,14.1,16.2,18.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NN2N1CCCCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s10;s7s10;s11;s3s13;s7;s1s15;s3s8;s17;s18;s8;s19s20;s9s21;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1301272 0.0334276 0.0333540 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= 15931 NPrTT= 79123 LenC2= 10241 LenP2D= 31154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.43D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 230 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1765.71170921405 -1765.95557778410 -0.243868570051 -1765.76993489962 0.185642884484 -1763.91660828313 1.853326616486 -1763.91677542004 -0.000167136906 -1762.43566099356 1.481114426475 -1746.15952374253 16.276137251035 -1758.02005541735 -11.860531674824 -1757.22512958662 0.794925830730 -1765.77176346969 -8.546633883067 -1762.08319603456 3.688567435129 -1766.13177382568 -4.048577791116 -1766.30399153708 -0.172217711402 -1766.44281987989 -0.138828342815 -1765.58727498938 0.855544890517 -1766.34424371054 -0.756968721159 -1766.41290576459 -0.068662054050 -1766.44770704040 -0.034801275815 -1766.43040243638 0.017304604026 -1766.45002728247 -0.019624846091 -1766.44814784214 0.001879440331 -1766.46667199466 -0.018524152528 -1766.46837979641 -0.001707801750 -1766.46839471145 -0.000014915040 -1766.46839946552 -0.000004754064 -1766.46840045935 -0.000000993829 -1766.46840118523 -0.000000725886 -1766.46840133475 -0.000000149511 -1766.46840135974 -0.000000024997 -1766.46840136745 -0.000000007703 -1766.46840136841 -0.000000000962 -1766.46840136845 -0.000000000039 -1766.46840137 32 1.759677564263e+03 -7.690798348099e+03 2.397262992834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132333. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.62D+04 1.59D+02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.77D+03 2.27D+01. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.25D+01 1.05D+00. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.18D-02 2.50D-02. 82 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.19D-06 1.99D-04. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.62D-10 2.83D-06. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.70D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 521.213 10.855 184.345 24.951 2.845 161.595 1952.113 -22.348 419.468 148.781 48.450 421.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3141S 2017-11-28T20:45:27.000+01:00 -88.31656 -88.12671 -18.81923 -18.81545 -18.80643 -18.80521 -14.02886 -14.02560 -14.01660 -10.02265 -9.97425 -9.96805 -9.96634 -9.95934 -9.95732 -9.95032 -9.94795 -9.94414 -9.94399 -9.91703 -9.91458 -9.91416 -7.90719 -7.72532 -5.92729 -5.92632 -5.92321 -5.75009 -5.74468 -5.73338 -1.01135 -1.00462 -0.92962 -0.91487 -0.89384 -0.85345 -0.84585 -0.77172 -0.75702 -0.74674 -0.72944 -0.69854 -0.66220 -0.63871 -0.61947 -0.61388 -0.59025 -0.56614 -0.55505 -0.54179 -0.52590 -0.49865 -0.48531 -0.48419 -0.46900 -0.45946 -0.45400 -0.43493 -0.43065 -0.42958 -0.42755 -0.41895 -0.40642 -0.40415 -0.39388 -0.38352 -0.37596 -0.37408 -0.36490 -0.35634 -0.34661 -0.34405 -0.33525 -0.32310 -0.32122 -0.31541 -0.31221 -0.30872 -0.30641 -0.30309 -0.29654 -0.29645 -0.28947 -0.28512 -0.27833 -0.27279 -0.26311 -0.24253 -0.23198 -0.23044 -0.20024 -0.18749 -0.10865 -0.09182 -0.08709 -0.04936 -0.02644 -0.02369 0.01228 0.01477 0.03334 0.04076 0.05271 0.06351 0.07340 0.07693 0.07951 0.08518 0.09438 0.09808 0.10497 0.11650 0.12543 0.12729 0.12847 0.13479 0.14328 0.14746 0.14958 0.15353 0.16432 0.16582 0.16908 0.17337 0.18283 0.18710 0.19144 0.19612 0.20436 0.21758 0.21971 0.22316 0.22535 0.22865 0.25157 0.25704 0.26164 0.26297 0.27141 0.27795 0.28236 0.28378 0.29470 0.29803 0.30337 0.30668 0.31161 0.32391 0.32862 0.33345 0.33533 0.34739 0.35323 0.36229 0.37160 0.37741 0.38177 0.38488 0.38959 0.40450 0.40972 0.41406 0.42632 0.42965 0.43726 0.43947 0.45461 0.45875 0.46035 0.46773 0.47400 0.47712 0.48375 0.50863 0.51693 0.52414 0.53516 0.54154 0.56206 0.57739 0.58649 0.58908 0.59037 0.59997 0.61171 0.62580 0.62639 0.62800 0.65828 0.66472 0.68076 0.69591 0.69734 0.71742 0.73869 0.74577 0.76744 0.77135 0.78831 0.80045 0.80720 0.81870 0.82667 0.83743 0.83949 0.86281 0.87853 0.89093 0.90584 0.91994 0.92813 0.94539 0.95537 0.95669 0.97134 0.98363 0.99489 1.00346 1.01921 1.03607 1.05083 1.06300 1.08270 1.09623 1.10625 1.12247 1.12993 1.13745 1.14493 1.15800 1.16433 1.19083 1.19726 1.25744 1.27308 1.31578 1.32161 1.34834 1.37219 1.42826 1.46282 1.51364 1.54316 1.76921 4.97277 5.01645 5.02380 5.10018 5.12069 5.16501 7.08844 7.32999 22.26051 22.43482 22.46461 22.50489 22.53087 22.54216 22.57437 22.58547 22.60278 22.64166 22.64624 22.65752 22.70150 31.46957 31.47341 31.51017 41.32855 41.35970 41.41930 41.53393 191.27935 191.55740 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 S S O O 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 H H H H H 0.100725 0.970410 -0.250856 -0.558317 -0.501806 -0.494075 -0.279807 -0.039353 -0.018783 -0.391405 -0.362800 -0.365873 -0.393126 -0.290768 -0.266157 -0.763294 0.179591 -0.307680 -0.255363 -0.449615 0.365819 -0.246734 0.221952 0.191183 0.195781 0.194327 0.218261 0.199719 0.214508 0.215577 0.271200 0.227643 0.228823 0.229024 0.220414 0.308941 0.299088 0.263598 0.268079 0.271208 0.379943 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 S S O O O O N N N C C C C C C C C C C C C C 0.100725 0.970410 -0.250856 -0.178374 -0.501806 -0.494075 -0.008608 -0.039353 -0.018783 0.021730 0.027308 0.052107 0.036959 0.165698 0.183281 -0.155266 0.179591 -0.044081 0.012716 -0.178407 0.365819 -0.246734 0.00000 7.86628023e-02 -2.77139890e-01 6.80340104e-02 5.21212575e+02 1.08551531e+01 1.84344795e+02 2.49514806e+01 2.84520860e+00 1.61595303e+02 -0.0014 -0.0011 0.0012 1.3903 3.0175 9.6513 10.8542 15.4883 17.9023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6865 15.1983 17.8134 21.4044 29.5208 41.2011 52.9198 64.4616 77.9973 100.5087 106.5548 109.4985 118.0417 127.7071 133.8573 148.9075 153.3744 161.7563 177.5592 185.6357 213.5682 231.1743 243.6352 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