Gaussian 09 GINC-KIMIK2033 CBGUSER 000200160 EM64L-G09RevD.01 5-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 278.26369999999986 0 1 AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6082.inp" -scrdir="/scratch/" chk=000200160.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 000200160 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 32 16 14 12 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 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 2 0 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 8 9 4 10 12 20 21 5 6 22 7 11 8 13 9 14 15 23 24 12 25 26 16 27 28 29 18 30 17 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 1.7575 1.8079 1.4517 1.4538 1.4976 1.4934 1.493 1.5145 1.5149 1.1213 1.4079 1.4015 1.396 1.4123 1.4886 1.4037 1.4081 1.1073 1.1185 1.5363 1.1019 1.1031 1.3972 1.0896 1.113 1.1098 1.3915 1.0904 1.3964 1.0885 1.3915 1.0923 1.3982 1.088 1.089 1.4022 1.0881 1.0889 1.0997 1.1021 1.1015 1.1023 1.1021 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 12 12 20 2 2 2 5 5 6 4 4 7 4 4 8 5 5 9 1 1 6 1 1 1 7 7 23 2 2 2 12 12 25 5 5 16 3 3 3 10 10 28 6 6 18 7 7 17 8 8 19 11 11 17 14 14 16 13 13 19 15 15 18 3 3 3 37 37 38 3 3 3 40 40 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 20 21 21 5 6 22 6 22 22 7 11 11 8 13 13 9 14 14 6 15 15 7 23 24 23 24 24 12 25 26 25 26 26 16 27 27 10 28 29 28 29 29 18 30 30 17 31 31 19 32 32 17 33 33 16 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.8069 114.0207 110.949 110.7734 110.3357 111.7671 104.1528 106.9266 114.6219 109.2619 109.7654 121.8773 118.6484 119.4738 125.9484 115.8023 118.245 119.725 119.741 120.5229 128.246 110.9537 120.7727 107.4011 106.6468 110.526 113.6918 111.7044 106.7715 102.7064 108.8968 109.8148 113.2089 111.9999 109.9324 120.5509 120.0458 119.4029 107.3318 110.6584 114.2392 108.5658 110.2218 105.7298 121.2629 119.4225 119.3143 120.279 119.9235 119.7937 120.1268 120.4356 119.4373 119.8887 119.9939 120.1173 120.0622 119.9106 120.0266 119.7748 120.2316 119.9932 119.8134 120.1536 120.0326 114.9835 108.7687 109.2307 108.2712 108.2814 107.017 108.9359 108.9204 115.0257 106.9004 108.4946 108.2647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 9 9 8 8 8 10 10 10 4 4 4 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 2 2 6 6 22 22 2 2 5 5 22 22 4 4 11 11 4 4 7 7 4 4 13 13 4 4 8 8 5 5 5 14 14 14 5 5 9 9 1 1 6 6 2 2 2 25 25 25 26 26 26 5 5 27 27 6 6 30 30 7 7 31 31 8 8 32 32 11 11 33 33 13 13 35 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 9 9 9 4 4 4 10 10 10 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 6 15 7 23 24 5 6 22 12 25 26 10 28 29 10 28 29 37 38 39 37 38 39 40 41 42 40 41 42 7 11 7 11 7 11 8 13 8 13 8 13 9 14 9 14 16 27 16 27 1 15 1 15 18 30 18 30 1 23 24 1 23 24 17 31 17 31 19 32 19 32 3 28 29 3 28 29 3 28 29 17 33 17 33 19 35 19 35 16 34 16 34 18 36 18 36 14 34 14 34 15 36 15 36 12.4899 -169.4328 -67.2757 170.5013 54.8086 71.9163 -163.796 -47.6098 173.185 -66.5383 53.8827 -87.0224 154.6754 35.4989 150.0747 31.7726 -87.4039 -63.812 174.611 58.1301 59.3433 -62.2337 -178.7146 -61.4964 -177.7595 60.5278 175.246 58.9829 -62.7298 45.6113 -134.1167 -72.5929 107.6791 163.7513 -15.9768 -73.6499 105.577 48.7795 -131.9936 172.1659 -8.6071 2.2548 -178.9487 -178.0193 0.7771 179.2595 -0.9896 -0.4752 179.2757 -2.3063 179.7835 178.4838 0.5736 179.9315 -0.2857 -0.779 179.0038 74.8802 -167.3862 -46.4677 -103.9066 13.827 134.7454 -0.5124 -179.798 178.2742 -1.0114 -178.2681 1.9173 -0.0254 -179.8401 -175.1928 -55.544 59.828 67.5549 -172.7963 -57.4243 -57.4256 62.2232 177.5951 -0.0985 179.8131 -179.851 0.0606 0.4285 -179.7859 -179.3545 0.4311 -0.0631 -179.7813 179.2234 -0.4948 -0.3398 179.9015 179.4768 -0.2819 0.3698 -179.9123 -179.5416 0.1762 0.1397 179.8987 -179.6464 0.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13180 LenP2D= 41204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00359 0.00465 0.00529 0.00833 0.00940 0.01003 0.01184 0.01326 0.01434 0.01456 0.01745 0.01848 0.01907 0.02041 0.02054 0.02083 0.02090 0.02093 0.02097 0.02118 0.02121 0.02123 0.02132 0.02135 0.02157 0.03337 0.04566 0.05408 0.05480 0.05501 0.05792 0.06492 0.06843 0.06902 0.07195 0.07271 0.07320 0.08426 0.08864 0.09044 0.11053 0.11204 0.11531 0.12496 0.13257 0.14253 0.15501 0.15872 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16033 0.16059 0.16149 0.16247 0.18216 0.18464 0.19610 0.19940 0.20884 0.21948 0.22003 0.22083 0.22518 0.22776 0.23179 0.24398 0.24655 0.24729 0.24963 0.26330 0.28267 0.29458 0.30378 0.30761 0.31466 0.31668 0.32030 0.32346 0.32662 0.33010 0.33125 0.33356 0.33402 0.33430 0.33450 0.33536 0.33571 0.33721 0.33786 0.34262 0.34554 0.34773 0.34887 0.34940 0.34959 0.35020 0.35047 0.35205 0.35706 0.37409 0.39278 0.39983 0.41017 0.41517 0.41891 0.44231 0.44826 0.45440 0.45762 0.46016 0.46349 0.46485 0.48311 RFO step: Lambda=-3.27323100D-08. 1 2 0.00067900 0.00000064 0.00000033 0.00000004 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 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 D98 D99 D100 D101 D102 D103 D104 3.47563 3.59040 2.82148 2.78834 2.80058 2.79273 2.79196 2.89094 2.88693 2.10104 2.69371 2.67360 2.69511 2.69014 2.84532 2.67486 2.68863 2.08258 2.07957 2.90229 2.09640 2.09825 2.67068 2.07382 2.08767 2.11577 2.65922 2.07333 2.67010 2.07260 2.65766 2.07181 2.66982 2.07009 2.07045 2.67202 2.06893 2.07023 2.11754 2.08750 2.08473 2.08677 2.08835 2.11666 1.83871 1.96840 1.97629 1.96166 1.94767 1.96515 1.87256 1.86344 2.03690 1.85980 1.85572 2.12611 2.07680 2.08024 2.21847 2.01326 2.05145 2.08682 2.08291 2.11335 2.24577 1.94876 2.08855 1.94604 1.79583 1.86236 1.96198 1.95814 1.93055 1.85518 1.92167 1.92487 1.95387 1.91620 1.89221 2.11523 2.07993 2.08802 1.94995 1.89531 1.96327 1.88152 1.90352 1.86664 2.14394 2.05807 2.08117 2.11292 2.07887 2.09137 2.11973 2.07607 2.08736 2.08678 2.09643 2.09996 2.08825 2.09570 2.09923 2.07513 2.10070 2.10736 2.08747 2.08921 2.10649 1.97138 1.91073 1.92947 1.88536 1.88496 1.87916 1.91627 1.91157 1.98093 1.88456 1.88612 1.88174 0.14892 -3.00824 -1.12780 3.04875 1.01592 1.15468 -2.86406 -0.88040 3.05145 -1.11213 0.97529 -1.31064 2.89963 0.83708 2.74563 0.67271 -1.38984 -1.11316 3.06850 1.00117 1.12105 -0.98048 -3.04781 -0.98546 -3.05196 1.12738 3.05571 0.98921 -1.11464 0.93329 -2.19855 -1.24366 1.90768 2.97054 -0.16130 -1.37727 1.76034 0.84586 -2.29971 2.91705 -0.22852 0.02670 -3.13037 -3.12466 0.00145 3.13675 -0.00506 0.00465 -3.13716 -0.00587 -3.13081 3.13978 0.01484 3.13285 -0.01068 -0.01232 3.12734 1.30951 -2.96735 -0.77839 -1.81633 0.19000 2.37896 -0.00394 -3.13931 3.12193 -0.01344 -3.13420 0.01536 -0.00660 -3.14022 -3.11152 -1.03043 0.99035 1.07278 -3.12931 -1.10853 -1.02968 1.05141 3.07219 -0.00825 3.13919 3.13356 -0.00218 0.00097 -3.14042 -3.13866 0.00313 0.00036 3.14082 3.13568 -0.00705 -0.00508 -3.14110 3.12850 -0.00752 0.00568 -3.13477 3.14141 0.00096 0.00785 -3.13937 -3.13394 0.00202 0.00005 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00044 0.00043 -0.00007 -0.00012 -0.00013 0.00011 0.00006 0.00005 0.00004 0.00006 0.00016 0.00018 0.00001 0.00003 0.00007 0.00004 -0.00002 -0.00005 0.00006 0.00003 -0.00010 -0.00004 -0.00012 -0.00006 0.00001 0.00002 0.00003 0.00004 -0.00015 -0.00016 -0.00012 -0.00014 0.00010 0.00007 0.00007 0.00005 0.00005 0.00010 0.00005 -0.00001 0.00005 -0.00001 0.00005 0.00008 0.00011 0.00013 0.00009 0.00005 0.00011 0.00006 0.00013 0.00006 0.00010 0.00031 0.00025 0.00028 0.00017 0.00011 0.00014 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00004 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00003 -0.00007 -0.00001 -0.00006 -0.00006 -0.00003 -0.00005 -0.00001 0.00017 -0.00006 0.00000 0.00006 0.00016 0.00009 0.00008 -0.00005 0.00004 0.00002 0.00000 0.00001 0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00011 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00010 -0.00004 0.00001 -0.00022 -0.00014 -0.00001 -0.00012 0.00002 0.00015 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00008 0.00004 0.00002 -0.00012 -0.00007 0.00008 0.00003 -0.00016 0.00005 0.00017 -0.00010 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00008 -0.00008 -0.00010 0.00018 0.00009 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00008 -0.00001 0.00001 0.00003 0.00008 -0.00006 0.00000 -0.00004 0.00010 0.00001 0.00001 0.00038 0.00036 -0.00024 -0.00016 -0.00027 -0.00088 -0.00079 -0.00082 -0.00098 -0.00085 -0.00091 0.00092 0.00110 0.00109 0.00129 0.00147 0.00146 0.00072 0.00078 0.00074 0.00030 0.00036 0.00032 -0.00023 -0.00031 -0.00029 0.00006 -0.00002 0.00000 0.00013 0.00024 0.00017 0.00029 0.00011 0.00022 0.00003 -0.00011 0.00003 -0.00011 0.00005 -0.00009 -0.00006 0.00004 -0.00017 -0.00007 -0.00003 0.00001 0.00007 0.00012 -0.00031 -0.00028 -0.00017 -0.00014 0.00017 0.00013 0.00004 0.00000 0.00009 0.00012 0.00007 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00013 0.00011 0.00016 0.00015 0.00014 0.00013 0.00036 0.00019 0.00034 0.00044 0.00028 0.00042 0.00039 0.00022 0.00037 -0.00003 -0.00008 -0.00007 -0.00012 0.00007 0.00007 0.00010 0.00011 0.00003 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00007 -0.00007 -0.00008 -0.00007 3.47580 3.59034 2.82148 2.78840 2.80074 2.79282 2.79204 2.89089 2.88698 2.10106 2.69370 2.67361 2.69515 2.69011 2.84538 2.67483 2.68860 2.08259 2.07957 2.90218 2.09636 2.09828 2.67067 2.07381 2.08769 2.11575 2.65923 2.07334 2.67011 2.07259 2.65765 2.07182 2.66980 2.07009 2.07045 2.67202 2.06892 2.07023 2.11755 2.08749 2.08470 2.08675 2.08834 2.11666 1.83861 1.96835 1.97630 1.96144 1.94753 1.96514 1.87245 1.86346 2.03705 1.85973 1.85573 2.12611 2.07679 2.08024 2.21847 2.01329 2.05142 2.08678 2.08294 2.11337 2.24576 1.94878 2.08855 1.94612 1.79587 1.86238 1.96186 1.95807 1.93062 1.85522 1.92151 1.92492 1.95403 1.91611 1.89222 2.11521 2.07993 2.08804 1.94994 1.89523 1.96318 1.88142 1.90370 1.86673 2.14398 2.05802 2.08119 2.11290 2.07888 2.09138 2.11975 2.07603 2.08738 2.08680 2.09643 2.09994 2.08825 2.09572 2.09921 2.07510 2.10070 2.10739 2.08747 2.08918 2.10652 1.97136 1.91065 1.92946 1.88537 1.88500 1.87924 1.91621 1.91156 1.98089 1.88466 1.88612 1.88175 0.14930 -3.00789 -1.12804 3.04859 1.01566 1.15380 -2.86485 -0.88121 3.05047 -1.11298 0.97438 -1.30972 2.90073 0.83818 2.74692 0.67418 -1.38837 -1.11244 3.06928 1.00191 1.12135 -0.98011 -3.04749 -0.98568 -3.05227 1.12709 3.05577 0.98919 -1.11464 0.93342 -2.19831 -1.24349 1.90797 2.97065 -0.16108 -1.37724 1.76023 0.84589 -2.29983 2.91710 -0.22861 0.02664 -3.13033 -3.12484 0.00138 3.13671 -0.00505 0.00472 -3.13705 -0.00618 -3.13109 3.13961 0.01470 3.13302 -0.01055 -0.01228 3.12734 1.30960 -2.96723 -0.77833 -1.81634 0.19001 2.37892 -0.00393 -3.13930 3.12205 -0.01332 -3.13404 0.01551 -0.00646 -3.14009 -3.11116 -1.03023 0.99069 1.07323 -3.12903 -1.10811 -1.02930 1.05163 3.07256 -0.00828 3.13911 3.13349 -0.00231 0.00104 -3.14035 -3.13856 0.00324 0.00039 3.14085 3.13572 -0.00701 -0.00511 -3.14113 3.12848 -0.00754 0.00566 -3.13480 3.14144 0.00098 0.00778 -3.13944 -3.13402 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.004354 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.625831e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 8 9 4 10 12 20 21 5 6 22 7 11 8 13 9 14 15 23 24 12 25 26 16 27 28 29 18 30 17 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 1.8392 1.9 1.4931 1.4755 1.482 1.4779 1.4774 1.5298 1.5277 1.1118 1.4254 1.4148 1.4262 1.4236 1.5057 1.4155 1.4228 1.1021 1.1005 1.5358 1.1094 1.1103 1.4133 1.0974 1.1047 1.1196 1.4072 1.0972 1.413 1.0968 1.4064 1.0964 1.4128 1.0954 1.0956 1.414 1.0948 1.0955 1.1206 1.1047 1.1032 1.1043 1.1051 1.1201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 12 12 20 2 2 2 5 5 6 4 4 7 4 4 8 5 5 9 1 1 6 1 1 1 7 7 23 2 2 2 12 12 25 5 5 16 3 3 3 10 10 28 6 6 18 7 7 17 8 8 19 11 11 17 14 14 16 13 13 19 15 15 18 3 3 3 37 37 38 3 3 3 40 40 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 20 21 21 5 6 22 6 22 22 7 11 11 8 13 13 9 14 14 6 15 15 7 23 24 23 24 24 12 25 26 25 26 26 16 27 27 10 28 29 28 29 29 18 30 30 17 31 31 19 32 32 17 33 33 16 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.3502 112.7809 113.233 112.3949 111.5931 112.595 107.2898 106.7671 116.706 106.5584 106.3247 121.8169 118.9919 119.1889 127.1089 115.3515 117.5393 119.5659 119.3421 121.0859 128.6733 111.6559 119.6651 111.5 102.8938 106.7054 112.4131 112.1933 110.6123 106.2942 110.1036 110.2869 111.9483 109.7904 108.4154 121.194 119.1711 119.635 111.724 108.5934 112.4868 107.8033 109.0637 106.9505 122.8386 117.919 119.2423 121.0615 119.1106 119.8269 121.4518 118.9499 119.5968 119.5639 120.1163 120.319 119.648 120.075 120.277 118.8959 120.3611 120.743 119.6033 119.703 120.6929 112.9518 109.4768 110.5507 108.0231 108.0004 107.6678 109.7939 109.5246 113.4992 107.9773 108.0664 107.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 9 9 8 8 8 10 10 10 4 4 4 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 2 2 6 6 22 22 2 2 5 5 22 22 4 4 11 11 4 4 7 7 4 4 13 13 4 4 8 8 5 5 5 14 14 14 5 5 9 9 1 1 6 6 2 2 2 25 25 25 26 26 26 5 5 27 27 6 6 30 30 7 7 31 31 8 8 32 32 11 11 33 33 13 13 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 9 9 9 4 4 4 10 10 10 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 6 15 7 23 24 5 6 22 12 25 26 10 28 29 10 28 29 37 38 39 37 38 39 40 41 42 40 41 42 7 11 7 11 7 11 8 13 8 13 8 13 9 14 9 14 16 27 16 27 1 15 1 15 18 30 18 30 1 23 24 1 23 24 17 31 17 31 19 32 19 32 3 28 29 3 28 29 3 28 29 17 33 17 33 19 35 19 35 16 34 16 34 18 36 18 36 14 34 14 34 15 36 15 8.5324 -172.3596 -64.618 174.6803 58.2081 66.1582 -164.0984 -50.4429 174.8354 -63.7204 55.8799 -75.0941 166.1364 47.9614 157.3127 38.5432 -79.6318 -63.7792 175.8121 57.3627 64.2314 -56.1773 -174.6267 -56.4625 -174.8645 64.594 175.0794 56.6773 -63.8641 53.4738 -125.9674 -71.2566 109.3022 170.1993 -9.2419 -78.9118 100.8602 48.4642 -131.7638 167.1348 -13.0932 1.5299 -179.3571 -179.03 0.083 179.7224 -0.2902 0.2663 -179.7463 -0.3362 -179.3821 179.8962 0.8503 179.499 -0.6118 -0.7061 179.1831 75.0294 -170.0164 -44.5986 -104.0678 10.8864 136.3042 -0.226 -179.869 178.8731 -0.7698 -179.5764 0.8799 -0.3779 -179.9216 -178.2772 -59.0391 56.7429 61.4659 -179.2961 -63.514 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.26369999999986 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-1195.2114 299.8433 -2.6099 214.4023 59.9486 8.3915 60.4880 -1414.8144 -1157.9435 -690.1608 -2.7118 28.9937 101.9352 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 0 278.26369999999986 AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.827253 0.000000 7.189626 3.747117 0.000000 3.503963 1.493064 4.959484 0.000000 3.459908 2.514909 5.440739 1.529818 0.000000 2.948726 2.432885 6.137817 1.527699 2.602855 0.000000 2.823797 3.087180 5.802560 2.582941 1.425449 3.328013 0.000000 1.839226 3.274446 6.987907 2.645173 3.249578 1.426189 3.407917 0.000000 1.899958 2.965236 5.763429 2.975137 2.533182 3.319101 1.505678 2.973665 0.000000 5.098147 1.475525 2.498003 2.472345 3.053899 3.760044 3.668273 4.706017 3.835043 0.000000 4.701785 3.635259 6.032028 2.537741 1.414808 3.596216 2.449628 4.383938 3.826972 3.795090 0.000000 5.827418 2.409888 1.482002 3.779314 4.452275 4.806558 4.793360 5.574765 4.570631 1.535826 5.299246 0.000000 4.211515 3.322626 6.731222 2.494540 3.720736 1.423560 4.667345 2.436791 4.739274 4.485848 4.395024 5.471162 0.000000 3.773299 4.419303 6.662268 3.870295 2.452123 4.627566 1.415476 4.615655 2.543907 4.747146 2.809055 5.855270 5.913573 0.000000 2.708938 4.522768 8.192368 3.916634 4.598840 2.463089 4.764665 1.422760 4.257807 5.980474 5.609132 6.748993 2.788729 5.876435 0.000000 5.328212 4.826966 6.873375 3.850910 2.463781 4.829637 2.842195 5.379300 4.347718 4.857513 1.413263 6.285197 5.705904 2.442828 6.580003 0.000000 4.943463 5.144035 7.157236 4.372474 2.843192 5.252949 2.462488 5.476581 3.845262 5.259509 2.442051 6.526193 6.358888 1.412954 6.697398 1.412805 0.000000 4.671213 4.563013 7.970626 3.826006 4.948802 2.485828 5.738149 2.847285 5.640407 5.809035 5.621841 6.662393 1.407200 6.945349 2.437598 6.851846 7.438102 0.000000 4.062274 5.055638 8.634287 4.383693 5.303796 2.862726 5.772414 2.467840 5.436916 6.452452 6.138940 7.230075 2.429505 6.922863 1.406374 7.231673 7.580506 1.413973 0.000000 7.436519 4.420402 1.477851 5.507807 5.592320 6.813333 5.708260 7.547364 5.766984 3.133367 6.082560 2.471497 7.607751 6.289965 8.853744 6.642884 6.736084 8.900125 9.463541 0.000000 8.212522 4.835821 1.477441 6.156361 6.799864 7.169358 7.131855 7.970705 6.908346 3.785171 7.456347 2.459178 7.639194 8.042967 9.062305 8.340745 8.607673 8.767757 9.428858 2.444164 0.000000 4.560216 2.103130 4.988800 1.111821 2.132128 2.127171 3.449273 3.477349 4.050782 2.613100 2.544973 3.998582 2.474013 4.579074 4.574609 3.955370 4.788172 3.875846 4.741961 5.650137 6.173679 0.000000 2.399755 3.923858 6.258709 4.059217 3.460638 4.391797 2.178747 3.876258 1.102053 4.625626 4.624114 5.172356 5.810575 2.672074 5.030655 4.880739 4.080678 6.641013 6.304877 6.056303 7.353219 5.117300 0.000000 2.454153 2.206817 4.858346 2.737349 2.768655 3.203598 2.174818 3.097416 1.100459 3.073996 4.136848 3.589778 4.541192 3.365694 4.390413 4.875543 4.566156 5.509901 5.443252 5.010650 5.915067 3.783578 1.810916 0.000000 5.124140 2.129115 2.801051 2.763953 2.740084 4.200820 3.159304 5.030538 3.578684 1.109367 3.330803 2.205246 5.107516 3.995462 6.401307 4.146948 4.429773 6.460891 7.016827 2.881251 4.239600 2.998606 4.235754 3.024910 0.000000 5.841900 2.132166 2.749236 2.705217 3.411478 3.991400 4.341664 5.165466 4.728028 1.110345 3.823014 2.178620 4.407518 5.368605 6.359742 4.971397 5.642380 5.761155 6.618775 3.561296 3.959595 2.362374 5.594109 4.055678 1.800503 0.000000 5.429514 3.875319 6.123140 2.717877 2.172458 3.730048 3.441972 4.764998 4.703417 3.934898 1.097417 5.468548 4.183111 3.906464 5.879999 2.176104 3.435481 5.423582 6.164523 6.342252 7.501149 2.257669 5.588197 4.862982 3.667367 3.650084 0.000000 6.063501 2.610074 2.112078 3.984837 4.970260 4.754032 5.438625 5.558606 5.103437 2.148666 5.859287 1.104750 5.185330 6.627572 6.572898 6.984543 7.319671 6.260497 6.888364 3.397735 2.543859 4.111381 5.790196 4.070710 3.092845 2.483437 5.901724 0.000000 5.377789 2.615985 2.172352 4.052385 4.580151 4.942315 4.589958 5.435788 4.076941 2.176135 5.606733 1.119615 5.799787 5.621389 6.607664 6.485857 6.489819 6.909297 7.265579 2.692379 2.922973 4.540208 4.503294 3.046373 2.563583 3.099029 5.968073 1.787521 0.000000 5.106383 3.400395 6.396665 2.623828 3.901969 2.166307 5.066734 3.425420 5.329139 4.264638 4.336669 5.290289 1.097158 6.276798 3.885870 5.710356 6.554819 2.166193 3.423056 7.347955 7.292103 2.133014 6.427906 5.037398 4.944717 3.921943 3.880022 4.966292 5.821061 0.000000 3.925911 5.124364 7.196758 4.751531 3.442831 5.382921 2.171866 5.134296 2.746552 5.475943 3.905818 6.401428 6.732473 1.096770 6.321456 3.436695 2.177364 7.678740 7.493186 6.697780 8.515825 5.558141 2.417612 3.651153 4.706223 6.216608 5.003227 7.206556 5.994482 7.189394 0.000000 2.737026 5.326478 8.935903 4.813174 5.317328 3.450486 5.225656 2.176308 4.544431 6.791171 6.364581 7.474184 3.885056 6.214092 1.096356 7.197140 7.131978 3.430331 2.168625 9.519092 9.777933 5.567490 5.118810 4.791305 7.144177 7.274757 6.750120 7.334131 7.195127 4.982179 6.488442 0.000000 6.369106 5.734325 7.533028 4.717132 3.452961 5.684948 3.937623 6.316364 5.443117 5.637318 2.179656 7.081404 6.400249 3.438803 7.450466 1.095444 2.181414 7.523175 7.991767 7.270976 9.002144 4.621276 5.958219 5.950862 4.926238 5.589275 2.505561 7.774644 7.378557 6.287018 4.346070 8.094590 0.000000 5.790454 6.206481 7.990093 5.468085 3.938811 6.319273 3.452112 6.464344 4.721647 6.247256 3.438232 7.459804 7.417117 2.179093 7.635422 2.181123 1.095635 8.458241 8.549340 7.421839 9.439178 5.859883 4.767025 5.496324 5.346947 6.628206 4.344566 8.306031 7.384746 7.615439 2.507538 7.991965 2.518199 0.000000 5.764911 5.377098 8.560176 4.669998 5.837925 3.471259 6.735877 3.942028 6.701883 6.508925 6.370728 7.324390 2.176306 7.927508 3.435412 7.621837 8.324755 1.094833 2.186477 9.583808 9.277630 4.512395 7.717411 6.526097 7.226372 6.311829 6.016713 6.821371 7.674142 2.496582 8.704197 4.342131 8.199215 9.339098 0.000000 4.870022 6.116881 9.645958 5.478958 6.372458 3.958133 6.788822 3.454435 6.394604 7.517719 7.175189 8.233965 3.430123 7.892707 2.169080 8.226570 8.552007 2.186516 1.095520 10.507708 10.375757 5.808525 7.195771 6.426438 8.103070 7.672924 7.182109 7.832248 8.244110 4.338213 8.410114 2.490701 8.958186 9.486688 2.532833 0.000000 7.318281 4.726328 2.175138 5.911733 5.943379 7.111738 5.804344 7.655515 5.632648 3.671487 6.596755 2.815080 8.024617 6.346749 8.943666 7.088446 6.969476 9.256576 9.671529 1.120554 2.786362 6.239367 5.743467 4.867332 3.392886 4.332707 7.000626 3.728917 2.574154 7.901498 6.581014 9.500986 7.805537 7.611818 10.009459 10.690680 0.000000 8.519968 5.425748 2.119662 6.450631 6.501732 7.798147 6.674176 8.597061 6.827615 4.059487 6.835686 3.417137 8.520556 7.154411 9.903946 7.317104 7.465408 9.831275 10.465207 1.104660 2.662831 6.476132 7.094067 6.103014 3.793895 4.281572 7.014586 4.216771 3.738302 8.170041 7.565024 10.595329 7.829130 8.074328 10.461611 11.511926 1.800523 0.000000 6.960873 4.105690 2.132064 4.963965 4.809856 6.368837 4.926532 7.116875 5.212681 2.808120 5.170009 2.721281 7.236855 5.381119 8.482542 5.618277 5.713778 8.578663 9.135509 1.103191 3.403289 5.106324 5.519326 4.613514 2.205531 3.243546 5.485961 3.767688 2.962693 6.990447 5.841587 9.155932 6.218791 6.371543 9.301183 10.208161 1.799080 1.782419 0.000000 8.322248 4.834378 2.123020 6.129391 6.991865 6.997731 7.467616 7.860568 7.215079 3.948726 7.667006 2.687206 7.277996 8.503918 8.840048 8.687577 9.068283 8.322920 9.056910 3.398541 1.104270 6.052100 7.773001 6.184150 4.639458 3.950606 7.597422 2.305767 3.307138 6.872777 9.048380 9.601331 9.344382 9.968123 8.730745 9.955327 3.807480 3.655350 4.233788 0.000000 9.195200 5.763009 2.120249 7.002161 7.548534 8.104456 7.907913 8.964396 7.801972 4.572360 8.062115 3.408836 8.545463 8.713154 10.086919 8.862744 9.164371 9.710843 10.432524 2.667542 1.105109 6.927616 8.214221 6.854813 4.889516 4.610095 8.058785 3.575619 3.907441 8.117111 9.190852 10.824410 9.432924 9.933050 10.183099 11.391698 3.111258 2.406747 3.659037 1.787169 0.000000 8.184835 5.161826 2.181085 6.582895 7.196087 7.494713 7.333012 8.121545 6.903366 4.298722 7.996142 2.813982 8.067568 8.236150 9.180308 8.839181 8.946500 9.128389 9.645760 2.791147 1.120087 6.768085 7.218552 5.882305 4.705384 4.702491 8.163086 2.904196 2.847249 7.854443 8.580868 9.795284 9.580576 9.756325 9.699835 10.560415 2.668437 3.104764 3.817784 1.800325 1.798139 0.000000 0.3327755 0.1956683 0.1537537 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= 249 250 250 250 251 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13100 LenP2D= 40762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1224.94301790509 -1225.05071395246 -0.107696047372 -1225.27678304954 -0.226069097082 -1225.27696886700 -0.000185817462 -1225.29762590725 -0.020657040250 -1225.29852091139 -0.000895004140 -1225.29857410677 -0.000053195372 -1225.29858827475 -0.000014167981 -1225.29876394054 -0.000175665793 -1225.29876368467 0.000000255870 -1225.29876442516 -0.000000740487 -1225.29876457991 -0.000000154755 -1225.29876460030 -0.000000020385 -1225.29876460113 -0.000000000830 -1225.29876460119 -0.000000000064 -1225.29876460119 -0.000000000001 -1225.29876460 16 1.220912414422e+03 -6.467467363202e+03 2.222697943914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.97633698e-01 -1.12319219e-01 2.29932103e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 7 6 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 1 1 0.020164332 -0.010479552 -0.041513568 -0.001606785 0.011711768 -0.004626199 -0.002878086 0.007634410 -0.020261444 0.005404953 0.000891158 -0.000894616 -0.001025585 0.004300630 0.010483938 -0.005241335 0.003271080 0.023489241 -0.009852241 -0.006050319 -0.004615559 0.003870036 0.003785884 0.000887153 -0.032492550 0.006543602 -0.005105208 0.003822441 0.006211885 -0.012168244 0.000512496 0.001250246 0.004594287 -0.007278590 -0.000042980 0.017361934 -0.002264833 -0.000760782 0.001325205 -0.000243165 -0.000599771 -0.002906036 0.007650458 0.003818501 -0.001308543 0.000752467 -0.006059736 0.008974411 -0.000445105 -0.011781564 -0.000449401 0.006040238 0.008723373 0.007460902 0.008049698 0.003930660 -0.000445636 0.001313514 -0.000511301 0.017305124 -0.000387313 -0.004409673 0.015439813 0.006017148 -0.003755926 -0.003710069 0.005864116 -0.001938153 0.003040682 0.009988468 -0.007144011 -0.000258936 -0.006231747 -0.003454833 0.001388530 -0.004287750 0.001836322 0.002530603 -0.000099307 0.003221720 0.003966694 -0.003519204 -0.004657954 0.003228702 -0.002022926 -0.002666887 -0.003042994 -0.002872518 -0.000276422 0.003159159 -0.000529940 -0.001203253 -0.005114993 -0.000541564 -0.001394246 -0.002521104 -0.000194512 -0.003119024 0.004226131 -0.000563257 -0.004778228 -0.000126784 0.001803504 0.003240946 0.003324179 0.004024623 0.001749602 -0.001395423 0.000961326 0.003143524 -0.010606792 -0.002095586 0.000211370 0.000232368 0.000818642 -0.001733376 -0.000342935 0.001485109 0.001173436 -0.000143916 -0.002499302 -0.000332682 -0.000119818 0.000629629 0.000500555 -0.010740837 0.041513568 0.007723570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.31739699736 -1225.31740514542 -0.000008148062 -1225.31740503671 0.000000108707 -1225.31740523247 -0.000000195760 -1225.31740524101 -0.000000008534 -1225.31740524466 -0.000000003649 -1225.31740524485 -0.000000000190 -1225.31740524488 -0.000000000034 -1225.31740524489 -0.000000000012 -1225.31740524 9 1.219925460169e+03 -6.400183273782e+03 2.189599708405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 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 -88.084204 -18.762858 -13.989971 -9.961865 -9.940239 -9.935889 -9.925149 -9.922273 -9.919640 -9.917955 -9.916676 -9.911864 -9.911414 -9.911071 -9.910443 -9.909418 -9.909333 -9.906940 -9.906278 -9.905383 -9.901942 -7.685337 -5.708724 -5.703530 -5.694569 -0.928966 -0.834230 -0.794049 -0.780239 -0.731039 -0.717452 -0.693018 -0.679912 -0.670028 -0.653958 -0.635006 -0.608343 -0.594138 -0.569606 -0.554151 -0.543123 -0.522955 -0.515998 -0.511591 -0.458542 -0.453160 -0.448378 -0.431051 -0.424314 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15.955098 15.958339 15.955106 15.954341 15.954542 15.953733 15.957763 15.955746 15.954547 15.955856 15.954792 15.957685 15.957994 15.955798 15.954458 15.954705 15.955577 18.392710 17.452058 17.460747 17.472953 2.431492 1.757872 1.532511 1.507048 1.660615 1.584074 1.673761 1.624134 1.603007 1.733236 1.418288 1.638918 1.801699 1.594420 1.381077 1.479152 1.500368 1.414597 1.581042 1.192550 1.149253 1.317574 1.178144 1.212205 1.278318 1.306478 1.283224 1.355025 1.262884 1.225459 1.233810 1.299489 1.295637 1.248749 1.356017 1.059555 1.241609 1.242324 1.053512 1.167770 1.403616 1.431909 1.403451 1.391476 1.312021 1.431843 1.772004 2.050951 1.274496 1.211632 1.267129 1.343707 2.112070 1.758158 1.675348 1.600398 1.460381 1.480446 1.485482 1.847550 2.278824 1.746743 1.403518 1.254404 1.417204 1.361373 1.402083 1.441196 1.212737 1.446189 1.306223 1.414197 1.331925 1.169260 1.208163 1.264962 1.383669 1.228711 1.294868 1.209519 1.161997 1.493632 1.343720 1.335521 1.368094 1.260286 1.496048 1.367703 1.379349 1.423348 1.335694 1.436616 1.233124 1.101977 1.208514 1.336923 1.262171 1.471826 1.415112 1.465411 1.573600 1.406491 1.359380 1.547091 1.306952 1.297898 1.382079 1.476667 1.491127 1.637762 1.362817 1.597106 1.504026 1.764888 1.693728 1.840787 1.951831 1.806710 1.884720 1.820178 1.948351 2.112948 1.984759 2.012150 1.947631 1.978757 2.020955 1.717351 1.793972 1.719758 1.700464 2.202583 1.908220 2.062850 2.003144 2.163649 2.224031 2.324426 2.269366 1.711713 2.079618 2.203444 2.065134 1.957251 1.790492 1.891466 2.235158 2.106684 2.038860 2.312729 3.015386 3.420932 2.039286 2.365091 2.214445 2.111549 2.070037 2.555495 2.738426 2.289184 2.304489 2.459153 2.338782 2.684053 2.414400 2.861670 2.582590 2.721379 2.951723 2.859542 2.859931 2.879246 2.953415 2.989789 2.971234 2.888594 2.924679 2.801573 2.995740 2.797024 2.775820 2.838281 2.785299 2.851914 2.761524 2.711230 2.903261 2.852573 2.738105 2.614577 2.688796 2.717969 2.971364 2.856718 2.833043 2.842946 2.628309 2.663770 2.895543 2.759208 2.702350 2.898563 2.923294 2.890298 3.324378 3.104082 3.166782 3.491875 3.039741 5.144375 13.844593 13.877862 13.872824 29.815601 57.410594 57.405872 57.397084 57.410494 57.400946 57.403962 57.404758 57.405244 57.396936 57.394306 57.390274 57.407173 57.396358 57.394737 57.398834 57.385757 57.385695 57.385398 80.072589 105.843900 495.366897 1.219925460169D+03 PT3841.200S Sun Nov 5 13:23:23 2017 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 S O N C 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 H H 0.221287 -0.274692 -0.098455 -0.355713 0.405261 0.673876 0.390931 -0.409523 -0.950199 -0.252604 -0.441237 -0.389722 -0.440002 -0.412959 -0.276185 -0.243334 -0.240096 -0.258524 -0.241287 -0.628187 -0.628452 0.200707 0.273099 0.331603 0.208101 0.211861 0.238886 0.229351 0.200998 0.228665 0.241487 0.249192 0.231729 0.231702 0.230906 0.233782 0.199397 0.228228 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22.29302 22.38829 22.50424 22.53524 22.55583 22.56778 22.57025 22.57945 22.59339 22.62924 22.64588 22.66299 22.67533 22.68884 22.69193 22.70951 22.78421 22.79556 31.51817 41.56224 191.81055 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 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2.5086 -6.3243 -24.3909 66.8434 -11.0362 56.3002 -5.2747 0.2881 -8.8262 26.1717 10.8768 -5524.4787 -2965.3955 -1232.9576 280.1422 49.8461 196.4517 26.3221 77.8110 27.4628 -1485.5900 -1251.1687 -688.2622 -9.1866 49.6585 98.1072 0 -1225.3174052 2.416E-9 1.515E-5 -0.0752912,0.997133,-0.9218418,3.6351939,4.1059053,1.8650486 C01 [X(C18H21N1O1S1)] -0.7638368 -0.2622661 0.3690912 @ -0.000017500 -0.000036232 -0.000039939 0.000034389 -0.000030571 -0.000006091 -0.000019728 -0.000013638 0.000035004 -0.000010730 -0.000006508 -0.000014877 -0.000007037 0.000014425 0.000003049 -0.000014832 0.000007023 0.000008699 -0.000002916 -0.000016337 0.000010954 0.000043102 0.000049914 0.000034667 0.000009105 0.000014470 -0.000012693 -0.000052650 0.000015151 -0.000021868 -0.000000154 0.000002371 0.000012282 0.000071624 -0.000016684 -0.000022618 0.000010499 -0.000006808 -0.000018294 -0.000000638 0.000013179 -0.000011051 -0.000021620 -0.000009213 -0.000009802 -0.000000992 0.000001485 -0.000009320 -0.000002900 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AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000200160 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1089.inp" -scrdir="/scratch/" chk=000200160-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 000200160 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 32 16 14 12 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 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 2 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000062 0.113551 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.3406690773 260 600 260 80 80 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 42 42 42 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 0 278.26369999999986 AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.827253 0.000000 7.189626 3.747117 0.000000 3.503963 1.493064 4.959484 0.000000 3.459908 2.514909 5.440738 1.529819 0.000000 2.948726 2.432885 6.137818 1.527700 2.602856 0.000000 2.823797 3.087180 5.802559 2.582941 1.425449 3.328014 0.000000 1.839226 3.274446 6.987907 2.645174 3.249578 1.426189 3.407918 0.000000 1.899958 2.965236 5.763429 2.975137 2.533182 3.319101 1.505679 2.973665 0.000000 5.098148 1.475525 2.498003 2.472345 3.053900 3.760045 3.668274 4.706018 3.835044 0.000000 4.701785 3.635259 6.032028 2.537742 1.414808 3.596217 2.449627 4.383938 3.826972 3.795090 0.000000 5.827417 2.409887 1.482002 3.779313 4.452274 4.806558 4.793360 5.574765 4.570631 1.535825 5.299247 0.000000 4.211515 3.322626 6.731223 2.494541 3.720736 1.423561 4.667346 2.436792 4.739275 4.485849 4.395024 5.471163 0.000000 3.773299 4.419302 6.662268 3.870295 2.452122 4.627566 1.415475 4.615655 2.543907 4.747146 2.809054 5.855270 5.913574 0.000000 2.708938 4.522768 8.192368 3.916634 4.598840 2.463088 4.764665 1.422760 4.257806 5.980475 5.609132 6.748993 2.788730 5.876435 0.000000 5.328212 4.826966 6.873375 3.850910 2.463781 4.829637 2.842194 5.379300 4.347718 4.857514 1.413263 6.285196 5.705905 2.442827 6.580002 0.000000 4.943464 5.144036 7.157236 4.372474 2.843192 5.252950 2.462488 5.476582 3.845263 5.259510 2.442051 6.526193 6.358888 1.412955 6.697398 1.412805 0.000000 4.671213 4.563014 7.970626 3.826006 4.948802 2.485828 5.738149 2.847285 5.640407 5.809035 5.621841 6.662394 1.407200 6.945349 2.437599 6.851846 7.438102 0.000000 4.062274 5.055639 8.634288 4.383694 5.303797 2.862726 5.772415 2.467840 5.436916 6.452453 6.138940 7.230075 2.429506 6.922863 1.406374 7.231673 7.580506 1.413973 0.000000 7.436519 4.420402 1.477850 5.507806 5.592320 6.813333 5.708259 7.547364 5.766984 3.133367 6.082559 2.471497 7.607751 6.289965 8.853743 6.642884 6.736084 8.900125 9.463541 0.000000 8.212522 4.835821 1.477441 6.156361 6.799865 7.169359 7.131855 7.970705 6.908346 3.785170 7.456348 2.459179 7.639194 8.042967 9.062305 8.340746 8.607674 8.767758 9.428859 2.444165 0.000000 4.560216 2.103130 4.988800 1.111821 2.132129 2.127171 3.449273 3.477349 4.050782 2.613100 2.544974 3.998581 2.474013 4.579074 4.574609 3.955370 4.788172 3.875846 4.741961 5.650137 6.173679 0.000000 2.399755 3.923858 6.258710 4.059217 3.460638 4.391798 2.178747 3.876258 1.102053 4.625627 4.624114 5.172355 5.810575 2.672074 5.030655 4.880739 4.080679 6.641014 6.304877 6.056303 7.353219 5.117300 0.000000 2.454153 2.206817 4.858346 2.737348 2.768654 3.203598 2.174818 3.097416 1.100459 3.073996 4.136847 3.589778 4.541192 3.365694 4.390412 4.875542 4.566156 5.509901 5.443252 5.010650 5.915068 3.783578 1.810917 0.000000 5.124140 2.129115 2.801051 2.763953 2.740084 4.200821 3.159303 5.030538 3.578684 1.109368 3.330804 2.205246 5.107517 3.995462 6.401307 4.146948 4.429773 6.460891 7.016828 2.881250 4.239600 2.998607 4.235754 3.024910 0.000000 5.841900 2.132166 2.749235 2.705217 3.411478 3.991401 4.341663 5.165466 4.728028 1.110344 3.823015 2.178620 4.407518 5.368605 6.359742 4.971397 5.642380 5.761156 6.618776 3.561295 3.959595 2.362374 5.594110 4.055678 1.800503 0.000000 5.429514 3.875319 6.123140 2.717877 2.172459 3.730049 3.441972 4.764999 4.703417 3.934898 1.097418 5.468549 4.183110 3.906464 5.879998 2.176105 3.435481 5.423582 6.164523 6.342252 7.501149 2.257670 5.588198 4.862982 3.667368 3.650084 0.000000 6.063501 2.610074 2.112078 3.984836 4.970260 4.754032 5.438625 5.558606 5.103437 2.148665 5.859287 1.104749 5.185330 6.627572 6.572898 6.984543 7.319671 6.260497 6.888365 3.397735 2.543859 4.111381 5.790196 4.070710 3.092844 2.483437 5.901724 0.000000 5.377789 2.615985 2.172352 4.052385 4.580151 4.942315 4.589958 5.435788 4.076942 2.176135 5.606733 1.119614 5.799787 5.621389 6.607664 6.485858 6.489819 6.909297 7.265579 2.692379 2.922973 4.540208 4.503295 3.046373 2.563583 3.099029 5.968073 1.787520 0.000000 5.106383 3.400395 6.396665 2.623828 3.901969 2.166307 5.066734 3.425420 5.329139 4.264638 4.336670 5.290289 1.097157 6.276798 3.885870 5.710356 6.554819 2.166193 3.423056 7.347955 7.292103 2.133013 6.427906 5.037398 4.944717 3.921944 3.880021 4.966293 5.821061 0.000000 3.925912 5.124365 7.196758 4.751531 3.442831 5.382922 2.171866 5.134297 2.746553 5.475944 3.905817 6.401428 6.732474 1.096770 6.321456 3.436695 2.177364 7.678741 7.493187 6.697780 8.515826 5.558142 2.417612 3.651153 4.706223 6.216608 5.003228 7.206556 5.994482 7.189394 0.000000 2.737027 5.326478 8.935903 4.813174 5.317328 3.450485 5.225657 2.176308 4.544430 6.791171 6.364581 7.474184 3.885057 6.214092 1.096356 7.197140 7.131979 3.430331 2.168625 9.519091 9.777933 5.567490 5.118810 4.791305 7.144177 7.274758 6.750120 7.334131 7.195127 4.982179 6.488442 0.000000 6.369106 5.734325 7.533028 4.717132 3.452961 5.684948 3.937622 6.316364 5.443117 5.637318 2.179656 7.081403 6.400249 3.438803 7.450466 1.095444 2.181413 7.523175 7.991767 7.270976 9.002144 4.621276 5.958220 5.950862 4.926238 5.589275 2.505561 7.774643 7.378557 6.287017 4.346070 8.094590 0.000000 5.790454 6.206481 7.990092 5.468085 3.938810 6.319273 3.452112 6.464345 4.721647 6.247256 3.438231 7.459803 7.417117 2.179093 7.635422 2.181122 1.095635 8.458241 8.549341 7.421839 9.439178 5.859884 4.767025 5.496323 5.346947 6.628206 4.344566 8.306030 7.384746 7.615439 2.507537 7.991965 2.518199 0.000000 5.764911 5.377099 8.560176 4.669999 5.837926 3.471260 6.735877 3.942029 6.701884 6.508926 6.370729 7.324391 2.176306 7.927508 3.435413 7.621838 8.324756 1.094833 2.186477 9.583808 9.277631 4.512395 7.717412 6.526097 7.226373 6.311830 6.016713 6.821372 7.674143 2.496582 8.704198 4.342132 8.199215 9.339099 0.000000 4.870022 6.116881 9.645958 5.478959 6.372459 3.958133 6.788823 3.454436 6.394604 7.517720 7.175189 8.233965 3.430123 7.892707 2.169080 8.226571 8.552008 2.186516 1.095520 10.507708 10.375758 5.808525 7.195771 6.426439 8.103071 7.672925 7.182109 7.832248 8.244111 4.338213 8.410115 2.490701 8.958186 9.486689 2.532833 0.000000 7.318281 4.726327 2.175138 5.911733 5.943378 7.111738 5.804344 7.655515 5.632648 3.671486 6.596755 2.815080 8.024617 6.346749 8.943666 7.088446 6.969476 9.256577 9.671529 1.120554 2.786362 6.239367 5.743467 4.867333 3.392885 4.332706 7.000626 3.728917 2.574154 7.901497 6.581014 9.500986 7.805537 7.611817 10.009459 10.690681 0.000000 8.519968 5.425748 2.119662 6.450631 6.501732 7.798148 6.674176 8.597061 6.827615 4.059487 6.835687 3.417138 8.520557 7.154411 9.903947 7.317105 7.465408 9.831276 10.465207 1.104660 2.662831 6.476133 7.094068 6.103014 3.793896 4.281572 7.014587 4.216771 3.738302 8.170041 7.565023 10.595329 7.829131 8.074327 10.461612 11.511926 1.800523 0.000000 6.960873 4.105690 2.132063 4.963965 4.809856 6.368838 4.926531 7.116875 5.212681 2.808119 5.170010 2.721281 7.236855 5.381119 8.482541 5.618278 5.713778 8.578664 9.135510 1.103190 3.403290 5.106324 5.519326 4.613514 2.205531 3.243545 5.485961 3.767687 2.962692 6.990447 5.841587 9.155931 6.218791 6.371542 9.301184 10.208162 1.799080 1.782419 0.000000 8.322248 4.834377 2.123020 6.129391 6.991864 6.997731 7.467615 7.860568 7.215079 3.948725 7.667007 2.687207 7.277996 8.503917 8.840048 8.687577 9.068283 8.322920 9.056910 3.398541 1.104270 6.052100 7.773001 6.184149 4.639457 3.950606 7.597422 2.305767 3.307137 6.872777 9.048379 9.601330 9.344381 9.968122 8.730745 9.955327 3.807479 3.655351 4.233788 0.000000 9.195199 5.763008 2.120248 7.002160 7.548533 8.104456 7.907913 8.964396 7.801972 4.572359 8.062115 3.408836 8.545463 8.713154 10.086918 8.862744 9.164371 9.710843 10.432524 2.667542 1.105109 6.927616 8.214221 6.854813 4.889515 4.610094 8.058784 3.575618 3.907441 8.117111 9.190852 10.824410 9.432923 9.933049 10.183099 11.391698 3.111258 2.406747 3.659037 1.787169 0.000000 8.184835 5.161827 2.181085 6.582895 7.196088 7.494713 7.333012 8.121545 6.903366 4.298722 7.996143 2.813982 8.067569 8.236150 9.180308 8.839182 8.946500 9.128389 9.645761 2.791147 1.120087 6.768085 7.218553 5.882305 4.705384 4.702491 8.163087 2.904196 2.847249 7.854443 8.580869 9.795284 9.580576 9.756325 9.699835 10.560415 2.668437 3.104764 3.817785 1.800324 1.798139 0.000000 C18H21NOS 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 0 278.26369999999986 AuxInfo=1/0/N:20,21,17,16,18,19,14,11,13,15,12,10,9,7,5,6,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:42SONCC3C3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s6;s1s7;s2;s5;s3s10;s6;s7;s8;s11;s14s16;s13;s15s18;s3;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327755 0.1956683 0.1537537 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= 14878 NPrTT= 74423 LenC2= 13100 LenP2D= 40762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1224.98146152826 -1225.07070717645 -0.089245648184 -1225.29122655722 -0.220519380775 -1225.29253506916 -0.001308511935 -1225.31558710435 -0.023052035191 -1225.31713373350 -0.001546629154 -1225.31720557988 -0.000071846375 -1225.31722896494 -0.000023385066 -1225.31729782619 -0.000068861245 -1225.31729737262 0.000000453572 -1225.31729834418 -0.000000971560 -1225.31729845881 -0.000000114635 -1225.31729848666 -0.000000027848 -1225.31729848744 -0.000000000777 -1225.31729848752 -0.000000000079 -1225.31729848754 -0.000000000025 -1225.31729849 16 1.219926056400e+03 -6.400184003685e+03 2.189599979721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541455. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.96D+02 7.80D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.39D+01 1.65D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.03D-01 5.31D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.52D-04 1.03D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.80D-08 1.20D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.34D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.56D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.200 -35.663 241.155 7.903 16.083 201.939 334.925 -70.887 424.170 33.904 54.644 437.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4291.900S Sun Nov 5 13:41:24 2017 -88.08421 -18.76286 -13.98996 -9.96186 -9.94022 -9.93589 -9.92515 -9.92226 -9.91963 -9.91796 -9.91667 -9.91187 -9.91141 -9.91107 -9.91044 -9.90941 -9.90933 -9.90692 -9.90626 -9.90537 -9.90193 -7.68534 -5.70873 -5.70354 -5.69457 -0.92897 -0.83422 -0.79404 -0.78022 -0.73104 -0.71745 -0.69302 -0.67991 -0.67003 -0.65396 -0.63500 -0.60834 -0.59414 -0.56961 -0.55415 -0.54312 -0.52295 -0.51600 -0.51159 -0.45854 -0.45314 -0.44837 -0.43105 -0.42431 -0.41637 -0.41223 -0.40226 -0.39870 -0.39514 -0.38822 -0.37840 -0.37664 -0.37439 -0.36335 -0.35387 -0.34425 -0.33675 -0.33223 -0.32891 -0.32200 -0.31948 -0.31791 -0.31021 -0.30736 -0.30024 -0.29720 -0.27969 -0.26679 -0.25104 -0.23309 -0.22550 -0.21841 -0.20737 -0.17889 -0.16025 -0.05896 -0.04654 -0.03454 -0.03325 0.01798 0.02924 0.05113 0.07648 0.08350 0.09341 0.09870 0.10359 0.10567 0.11484 0.11683 0.12070 0.12477 0.12782 0.12909 0.13469 0.13795 0.14301 0.14386 0.14512 0.15640 0.15979 0.16962 0.17202 0.18154 0.18653 0.18870 0.19079 0.19847 0.20365 0.20604 0.21819 0.22117 0.22649 0.22813 0.23554 0.24083 0.24739 0.25621 0.26189 0.26749 0.26960 0.27696 0.28102 0.28876 0.29270 0.30010 0.30239 0.31423 0.32217 0.32504 0.32832 0.33737 0.34295 0.34745 0.35052 0.35172 0.35565 0.36440 0.36845 0.37062 0.37232 0.37824 0.38188 0.38455 0.38891 0.39231 0.40154 0.40709 0.40979 0.41774 0.42173 0.42762 0.43915 0.44268 0.45493 0.46377 0.46499 0.47946 0.48993 0.49115 0.51159 0.51770 0.52638 0.53015 0.54855 0.56715 0.56894 0.59051 0.59261 0.60347 0.61689 0.62149 0.62929 0.64109 0.65058 0.66159 0.67165 0.68121 0.71798 0.72384 0.73651 0.75158 0.77829 0.78137 0.81703 0.85764 0.86057 0.86874 0.89549 0.90042 0.90284 0.91484 0.92731 0.93508 0.93901 0.95145 0.96369 0.97328 1.01462 1.01589 1.02045 1.03460 1.04290 1.05171 1.06699 1.07965 1.08507 1.10084 1.11020 1.12746 1.13662 1.14169 1.15603 1.16494 1.17245 1.18253 1.20574 1.22342 1.24668 1.25556 1.27532 1.29782 1.31211 1.33725 1.37664 1.41717 1.47874 1.48958 1.49544 1.81367 5.14631 5.17053 5.29916 7.54414 22.29302 22.38830 22.50424 22.53524 22.55583 22.56779 22.57026 22.57945 22.59339 22.62925 22.64588 22.66299 22.67535 22.68884 22.69194 22.70952 22.78422 22.79557 31.51818 41.56224 191.81054 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 S O N C 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 H H 0.156315 -0.276188 -0.090928 -0.332473 0.376381 0.617006 0.409217 -0.369410 -0.904337 -0.249363 -0.422970 -0.370039 -0.416770 -0.403322 -0.257418 -0.238179 -0.237474 -0.257254 -0.239078 -0.615033 -0.612793 0.195826 0.261708 0.328501 0.205579 0.203462 0.231655 0.225170 0.188810 0.222313 0.235020 0.241468 0.229731 0.229501 0.229806 0.230734 0.188187 0.223091 0.225437 0.228431 0.220807 0.188874 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 S O N C C C C C C C C C C C C C C C C C C 0.156315 -0.276188 -0.090928 -0.136647 0.376381 0.617006 0.409217 -0.369410 -0.314128 0.159678 -0.191315 0.043941 -0.194457 -0.168302 -0.015950 -0.008449 -0.007972 -0.027448 -0.008344 0.021682 0.025318 0.00000 -7.23377151e-01 3.81575207e-01 -3.45866491e-01 2.16199970e+02 -3.56632021e+01 2.41155346e+02 7.90256287e+00 1.60828830e+01 2.01938899e+02 -14.7213 -7.4423 -4.2787 0.0014 0.0018 0.0020 7.8379 23.6472 30.3765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6935 23.5185 30.3524 46.4095 77.1545 84.6707 92.6646 122.2005 136.1172 146.2048 205.3270 217.2911 237.1731 242.8334 257.1581 263.9829 298.1440 315.0078 327.7583 356.3343 374.9837 396.0647 425.9033 447.2905 452.0940 464.7287 476.5831 521.1555 571.7164 579.3549 624.1385 646.0195 652.4134 671.5174 728.5381 752.4344 757.8079 768.2617 772.3916 809.8805 821.3795 845.3065 861.7881 867.8805 883.8387 913.2479 917.4546 947.4854 952.6006 980.1103 988.5652 990.2069 1029.6268 1031.3938 1033.5914 1040.8950 1055.9104 1065.7608 1087.9212 1094.7831 1101.4877 1126.0891 1138.6848 1163.7051 1167.4951 1169.1622 1176.0314 1181.0120 1212.6395 1228.2176 1235.6347 1252.4890 1261.5554 1264.7179 1282.0358 1288.0339 1306.9420 1337.9034 1344.3933 1376.1430 1387.8659 1394.8690 1419.1551 1420.9839 1436.7782 1441.7410 1442.8883 1461.2472 1465.5388 1466.5606 1473.9608 1476.2648 1484.3448 1485.6620 1489.8455 1571.6798 1592.5867 1599.4500 1610.9029 2847.7125 2854.2197 2871.5714 2944.7310 2950.6419 3005.3871 3019.8661 3029.1003 3034.5169 3050.9814 3079.2064 3086.5964 3112.9643 3114.2007 3115.7360 3121.8131 3124.4304 3140.4767 3142.6376 3162.3144 3164.1316 2.7593 4.5766 4.9563 4.2958 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