Gaussian 09 GINC-KIMIK2020 CBGUSER 000188892 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.2315999999999 0 1 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1580.inp" -scrdir="/scratch/" chk=000188892.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 000188892 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 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 10 16 10 4 5 10 6 19 20 7 21 22 8 23 24 9 25 26 11 27 28 12 13 29 30 31 14 32 15 33 17 34 17 35 18 36 37 38 39 40 41 1.8105 1.8306 1.2125 1.4924 1.4828 1.3778 1.5364 1.1109 1.1175 1.5409 1.1149 1.1153 1.5341 1.1093 1.1064 1.5033 1.1083 1.1116 1.5267 1.1076 1.1087 1.4037 1.403 1.0959 1.096 1.0966 1.3969 1.0891 1.3977 1.0877 1.3989 1.0889 1.3982 1.0888 1.5103 1.106 1.1144 1.0877 1.0982 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 11 11 27 7 7 12 1 1 2 8 8 8 29 29 30 9 9 14 9 9 15 12 12 17 13 13 17 1 1 1 18 18 36 14 14 15 16 16 16 39 39 40 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 5 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 12 13 13 2 3 3 29 30 31 30 31 31 14 32 32 15 33 33 17 34 34 17 35 35 18 36 37 36 37 37 15 38 38 39 40 41 40 41 41 101.2236 117.395 118.6046 123.9902 110.963 108.9655 108.7091 111.0876 109.972 107.0322 111.3684 108.7851 110.6836 109.8101 110.5213 105.4898 110.8639 109.6304 110.5882 109.984 110.1341 105.5059 110.0512 110.2329 110.2556 111.0702 110.4141 104.7076 111.498 110.1127 109.8457 109.6774 109.5788 105.977 120.0296 120.3599 119.6093 120.4816 114.3758 125.1423 111.7641 111.166 111.5843 107.4324 107.3454 107.3113 120.0768 119.9532 119.9699 120.0619 120.1376 119.8003 120.2273 119.8338 119.939 120.2373 119.8181 119.9446 108.2226 107.8225 109.4237 112.2835 111.8741 107.1166 119.7872 120.0914 120.1214 112.6079 112.0994 110.8113 107.1625 106.9981 106.8363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 1 1 1 36 36 36 37 37 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 3 18 36 37 6 19 20 6 19 20 7 21 22 7 21 22 1 2 1 2 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 17 34 17 34 17 35 17 35 15 38 15 38 14 38 14 38 39 40 41 39 40 41 39 40 41 1.9482 -178.212 -126.9988 111.3209 -4.8581 82.6784 -39.9423 -156.2623 -98.4388 138.9404 22.6205 94.0566 -27.1067 -142.5706 -84.7604 154.0764 38.6124 -179.4297 0.4015 -0.6261 179.2051 -178.7075 59.6745 -56.2498 -57.3245 -178.9426 65.1332 60.9802 -60.6378 -176.5621 -177.9628 -55.1154 59.9996 -57.4001 65.4473 -179.4377 58.572 -178.5806 -63.4656 179.8607 57.8796 -58.4672 -58.729 179.2899 62.9431 57.1394 -64.8417 178.8114 -83.8775 95.725 153.7685 -26.6289 38.066 -142.3315 -60.2744 179.6929 59.9354 61.9578 -58.0749 -177.8324 177.899 57.8663 -61.8912 179.7434 -0.3548 0.1378 -179.9603 -179.7797 0.3739 -0.1755 179.9781 -0.0434 179.9151 -179.9452 0.0133 0.119 -179.8499 179.9659 -0.003 -0.0141 179.9298 -179.9726 -0.0287 -0.0237 -179.9676 179.9452 0.0013 -59.0958 61.84 -178.9011 59.7954 -179.2688 -60.0099 -179.7226 -58.7868 60.4721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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= 12561 NPrTT= 61871 LenC2= 10860 LenP2D= 33381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00258 0.00277 0.00312 0.00364 0.00413 0.00584 0.00612 0.00700 0.00876 0.01206 0.01517 0.02054 0.02081 0.02092 0.02104 0.02108 0.02113 0.02116 0.02119 0.02225 0.03528 0.03552 0.04009 0.04029 0.04236 0.04775 0.04826 0.04873 0.04948 0.05287 0.05326 0.05382 0.05501 0.05560 0.05573 0.05658 0.05880 0.08163 0.08337 0.09078 0.09398 0.09434 0.11860 0.12078 0.12199 0.12646 0.12732 0.12917 0.13232 0.15339 0.15959 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16053 0.16292 0.18632 0.21630 0.21895 0.21919 0.22000 0.22001 0.22055 0.22478 0.22780 0.23090 0.23646 0.24846 0.24973 0.24990 0.25337 0.28293 0.28873 0.29108 0.29381 0.29906 0.31502 0.31760 0.32019 0.32125 0.32142 0.32420 0.32493 0.32649 0.32730 0.32754 0.32852 0.32874 0.32984 0.33030 0.33249 0.33776 0.33791 0.34039 0.34105 0.34144 0.34399 0.34686 0.34924 0.34945 0.35006 0.35080 0.35232 0.40276 0.41638 0.41666 0.45253 0.45774 0.45910 0.47314 0.49504 0.89618 RFO step: Lambda=-8.91219483D-09. 1 2 0.00097273 0.00000041 0.00000026 0.00000002 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 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.58404 3.58262 2.38427 2.80878 2.79096 2.60412 2.92019 2.09322 2.08615 2.94442 2.08976 2.08784 2.92085 2.09137 2.09649 2.87342 2.09100 2.08900 2.91702 2.09706 2.09554 2.68348 2.68057 2.09071 2.08885 2.09007 2.66894 2.07411 2.67170 2.07421 2.67371 2.07107 2.67192 2.07123 2.89833 2.08410 2.08309 2.07076 2.08647 2.08473 2.09265 1.69613 2.05963 2.06093 2.16251 1.97221 1.88047 1.88328 1.92426 1.91418 1.88703 1.97218 1.88575 1.91749 1.91205 1.91062 1.86241 1.95447 1.89725 1.91556 1.91654 1.91110 1.86681 1.94156 1.90028 1.88064 1.93016 1.93033 1.87899 1.96514 1.91042 1.90649 1.91100 1.91071 1.85694 2.09764 2.11639 2.06852 2.11483 1.99542 2.17294 1.93872 1.94453 1.93621 1.88156 1.87867 1.88143 2.10867 2.08155 2.09293 2.10935 2.08412 2.08969 2.09692 2.09247 2.09378 2.09609 2.09300 2.09409 1.96245 1.82376 1.84247 1.96850 1.94223 1.91693 2.08682 2.09834 2.09801 1.94855 1.92580 1.91892 1.89635 1.88816 1.88448 -0.06665 3.07397 -1.51980 2.62267 0.60099 1.53928 -0.59086 -2.62451 -1.61725 2.53580 0.50214 1.57926 -0.53914 -2.56465 -1.54645 2.61834 0.59282 -3.13314 0.00745 -0.00744 3.13315 -3.10284 1.05974 -0.97650 -0.99746 -3.11807 1.12888 1.07850 -1.04210 -3.07834 3.11826 -1.03353 0.99966 -1.06145 1.06994 3.10313 0.97517 3.10656 -1.14343 -3.13748 1.01591 -1.01084 -1.02801 3.12538 1.09863 1.01681 -1.11299 -3.13974 -1.40500 1.69779 2.76420 -0.41620 0.68432 -2.49608 -1.04687 3.13823 1.04201 1.08260 -1.01549 -3.11171 3.11208 1.01399 -1.08223 3.10571 -0.04508 0.00187 3.13426 -3.10503 0.04564 -0.00161 -3.13412 -0.00191 3.13547 -3.13424 0.00314 0.00138 -3.13536 3.13387 -0.00287 0.00164 3.13858 -3.13574 0.00121 -0.00137 -3.13832 3.13536 -0.00158 -1.01338 1.09735 -3.10912 1.04353 -3.12893 -1.05221 -3.07624 -0.96551 1.11121 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00015 -0.00013 -0.00001 -0.00002 0.00000 -0.00017 0.00016 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00011 0.00008 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 0.00001 0.00005 0.00000 0.00014 0.00000 0.00000 0.00000 0.00003 0.00000 0.00005 0.00000 -0.00002 -0.00007 0.00003 0.00002 0.00131 0.00137 0.00126 -0.00068 -0.00069 -0.00070 -0.00082 -0.00083 -0.00084 0.00004 0.00008 0.00008 0.00019 0.00023 0.00023 -0.00009 -0.00009 -0.00024 -0.00024 0.00024 0.00023 0.00024 0.00026 0.00025 0.00026 0.00029 0.00028 0.00029 0.00013 0.00014 0.00012 0.00007 0.00009 0.00006 0.00007 0.00009 0.00006 0.00020 0.00020 0.00019 0.00022 0.00022 0.00022 0.00018 0.00019 0.00018 0.00064 0.00067 0.00061 0.00064 0.00063 0.00066 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00027 -0.00024 -0.00030 -0.00044 -0.00042 -0.00047 -0.00022 -0.00020 -0.00025 3.58388 3.58278 2.38428 2.80875 2.79101 2.60409 2.92020 2.09322 2.08614 2.94445 2.08975 2.08784 2.92084 2.09137 2.09649 2.87340 2.09100 2.08901 2.91701 2.09706 2.09554 2.68348 2.68056 2.09070 2.08884 2.09007 2.66893 2.07411 2.67170 2.07420 2.67371 2.07107 2.67191 2.07123 2.89829 2.08409 2.08306 2.07076 2.08647 2.08475 2.09266 1.69609 2.05953 2.06102 2.16253 1.97219 1.88049 1.88324 1.92426 1.91419 1.88705 1.97219 1.88571 1.91752 1.91203 1.91062 1.86242 1.95445 1.89727 1.91558 1.91655 1.91110 1.86678 1.94154 1.90031 1.88063 1.93017 1.93034 1.87896 1.96513 1.91041 1.90649 1.91100 1.91071 1.85695 2.09763 2.11639 2.06854 2.11478 1.99547 2.17294 1.93874 1.94452 1.93621 1.88156 1.87868 1.88142 2.10866 2.08156 2.09293 2.10934 2.08413 2.08969 2.09693 2.09247 2.09378 2.09609 2.09300 2.09409 1.96236 1.82364 1.84248 1.96855 1.94223 1.91707 2.08682 2.09834 2.09801 1.94858 1.92581 1.91897 1.89635 1.88814 1.88441 -0.06662 3.07400 -1.51849 2.62404 0.60225 1.53860 -0.59154 -2.62521 -1.61807 2.53497 0.50130 1.57931 -0.53905 -2.56457 -1.54626 2.61857 0.59305 -3.13323 0.00735 -0.00768 3.13290 -3.10260 1.05997 -0.97625 -0.99720 -3.11782 1.12914 1.07879 -1.04182 -3.07805 3.11839 -1.03339 0.99978 -1.06138 1.07003 3.10320 0.97524 3.10665 -1.14337 -3.13728 1.01611 -1.01065 -1.02779 3.12560 1.09884 1.01699 -1.11280 -3.13956 -1.40436 1.69846 2.76481 -0.41556 0.68495 -2.49542 -1.04688 3.13822 1.04201 1.08258 -1.01551 -3.11172 3.11206 1.01397 -1.08223 3.10574 -0.04507 0.00187 3.13425 -3.10506 0.04558 -0.00161 -3.13415 -0.00191 3.13546 -3.13422 0.00315 0.00138 -3.13536 3.13390 -0.00285 0.00163 3.13858 -3.13574 0.00122 -0.00137 -3.13832 3.13537 -0.00158 -1.01365 1.09710 -3.10941 1.04309 -3.12935 -1.05268 -3.07646 -0.96571 1.11096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003392 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967012e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 10 16 10 4 5 10 6 19 20 7 21 22 8 23 24 9 25 26 11 27 28 12 13 29 30 31 14 32 15 33 17 34 17 35 18 36 37 38 39 40 41 1.8966 1.8958 1.2617 1.4863 1.4769 1.378 1.5453 1.1077 1.1039 1.5581 1.1059 1.1048 1.5456 1.1067 1.1094 1.5205 1.1065 1.1055 1.5436 1.1097 1.1089 1.42 1.4185 1.1064 1.1054 1.106 1.4123 1.0976 1.4138 1.0976 1.4149 1.096 1.4139 1.096 1.5337 1.1029 1.1023 1.0958 1.1041 1.1032 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 11 11 27 7 7 12 1 1 2 8 8 8 29 29 30 9 9 14 9 9 15 12 12 17 13 13 17 1 1 1 18 18 36 14 14 15 16 16 16 39 39 40 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 5 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 12 13 13 2 3 3 29 30 31 30 31 31 14 32 32 15 33 33 17 34 34 17 35 35 18 36 37 36 37 37 15 38 38 39 40 41 40 41 41 97.1812 118.0083 118.0828 123.9029 112.9992 107.7428 107.9039 110.2517 109.6744 108.119 112.9975 108.0454 109.864 109.5522 109.4704 106.7085 111.9828 108.7047 109.7535 109.8098 109.4979 106.9605 111.243 108.8782 107.7528 110.5898 110.5995 107.6584 112.5943 109.4587 109.2336 109.4921 109.4756 106.395 120.186 121.26 118.5177 121.1709 114.3291 124.5 111.0808 111.4132 110.9369 107.8057 107.6401 107.798 120.8179 119.2642 119.9158 120.8567 119.4111 119.7301 120.1447 119.8899 119.9649 120.0969 119.9201 119.9825 112.44 104.4937 105.5658 112.7868 111.2817 109.8318 119.566 120.2263 120.2072 111.6436 110.3404 109.946 108.6527 108.1836 107.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 1 1 1 36 36 36 37 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 10 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 3 18 36 37 6 19 20 6 19 20 7 21 22 7 21 22 1 2 1 2 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 17 34 17 34 17 35 17 35 15 38 15 38 14 38 14 38 39 40 41 39 40 41 39 40 -3.8187 176.1258 -87.078 150.2681 34.4343 88.1944 -33.8535 -150.3734 -92.6617 145.2904 28.7705 90.4851 -30.8904 -146.9438 -88.6049 150.0196 33.9661 -179.5157 0.4267 -0.4263 179.5161 -177.7796 60.7187 -55.9491 -57.1504 -178.652 64.6801 61.7935 -59.7081 -176.3759 178.6632 -59.2169 57.2764 -60.8167 61.3032 177.7965 55.873 177.9928 -65.5138 -179.7643 58.2074 -57.9168 -58.9007 179.0711 62.9468 58.2587 -63.7695 -179.8938 -80.5005 97.2761 158.3769 -23.8465 39.2086 -143.0148 -59.981 179.8075 59.703 62.0284 -58.1832 -178.2876 178.3088 58.0972 -62.0072 177.9443 -2.583 0.1073 179.58 -177.9049 2.6152 -0.0922 -179.5721 -0.1095 179.649 -179.5788 0.1797 0.0793 -179.6427 179.5575 -0.1645 0.0937 179.8275 -179.6646 0.0692 -0.0787 -179.8125 179.6431 -0.0907 -58.0624 62.8733 -178.1393 59.7897 -179.2745 -60.2871 -176.2553 -55.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.2315999999999 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641034 0.000000 2.689819 2.300397 0.000000 4.101215 2.808393 1.492370 0.000000 2.983692 3.656497 1.482836 2.542128 0.000000 4.902123 3.601571 2.495652 1.536391 3.275999 0.000000 3.476879 4.392076 2.497639 3.397334 1.540890 4.483659 0.000000 6.345896 4.701602 3.852064 2.528396 4.620779 1.534089 5.634170 0.000000 4.487437 5.802873 3.813261 4.665656 2.494502 5.518572 1.503268 6.632235 0.000000 1.810454 1.212524 1.377809 2.468680 2.526166 3.366012 3.314578 4.694687 4.660953 0.000000 7.345613 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39 H 1S 2S 40 H 1S 2S 41 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 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 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0.70437 0.61215 0.81425 0.60888 0.35740 0.87556 1.13241 0.85928 0.96783 0.83552 1.06749 1.26327 1.09025 0.21845 0.40099 0.37090 1.15918 0.83111 0.81816 0.68212 0.97699 0.95553 1.14772 0.09687 0.04008 0.36014 1.17435 0.81418 0.73262 0.65712 0.91469 0.81337 0.89441 0.16870 0.08270 0.13940 1.17435 0.81419 0.73355 0.65563 0.76390 0.95218 0.90710 0.03693 0.24980 0.15640 1.17430 0.81423 0.72794 0.59518 0.90558 0.88045 0.87690 0.15823 0.08043 0.12081 1.17424 0.81412 0.72204 0.69044 0.86539 0.93745 0.88515 0.06665 0.26553 0.14854 1.17428 0.81430 0.72414 0.60190 0.90386 0.87444 0.88529 0.15327 0.08595 0.12444 1.17438 0.81395 0.75751 0.37295 0.89081 0.89685 0.80859 -0.12099 -0.17431 0.06599 1.17442 0.81425 0.78676 0.36248 0.87051 0.87997 0.80052 0.09823 0.12654 0.19021 1.17422 0.81434 0.72618 0.67592 0.91700 0.90830 0.89443 0.21987 0.20089 0.17610 1.17436 0.81402 0.75239 0.54016 0.90763 0.91057 0.81329 0.09602 0.20541 0.19184 1.17436 0.81402 0.75220 0.53640 0.90767 0.90209 0.82088 0.11492 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-5738.3393 -3989.9661 -428.2528 40.9250 89.3469 148.1761 -21.0491 -14.5134 19.8424 -1569.9389 -1070.2520 -767.5833 -59.7226 -13.4634 -0.5039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768770 0.000000 2.765780 2.336767 0.000000 4.172872 2.805552 1.486340 0.000000 3.025217 3.693071 1.476913 2.540119 0.000000 4.984977 3.524530 2.528238 1.545298 3.369808 0.000000 3.597550 4.497829 2.531232 3.399961 1.558120 4.566385 0.000000 6.448641 4.653339 3.893611 2.562249 4.703571 1.545646 5.691696 0.000000 4.536951 5.902921 3.863201 4.720573 2.540993 5.676337 1.520549 6.776074 0.000000 1.896595 1.261701 1.378041 2.456951 2.520067 3.341162 3.381205 4.697569 4.713027 0.000000 7.465012 5.729128 5.097564 3.943554 5.805496 2.570043 6.953845 1.543622 7.909338 5.817346 0.000000 4.466148 6.419164 4.619781 5.733219 3.295800 6.622816 2.549498 7.867456 1.420038 5.184853 8.924081 0.000000 5.878413 6.963061 4.766039 5.294296 3.461858 6.115164 2.561782 6.987299 1.418497 5.821572 8.055105 2.439679 0.000000 5.749420 7.797930 5.942077 6.993191 4.546013 7.770104 3.852580 8.968315 2.462961 6.552019 9.934093 1.412342 2.821028 0.000000 6.907133 8.253597 6.057992 6.638721 4.669252 7.342518 3.862128 8.206690 2.463361 7.068833 9.160874 2.821800 1.413800 2.444423 0.000000 1.895840 2.901143 4.138205 5.287109 4.792610 6.034620 5.299975 7.379221 6.335205 2.844335 8.343149 6.217362 7.690193 7.472721 8.739807 0.000000 6.856478 8.623318 6.561755 7.387863 5.117549 8.091501 4.370376 9.123249 2.850372 7.386023 10.045004 2.450217 2.450071 1.414864 1.413919 8.648716 0.000000 2.857685 3.453861 4.789783 5.817126 5.476802 6.820406 5.605932 8.036991 6.695937 3.559219 9.161686 6.630891 8.041508 7.908742 9.127284 1.533728 9.073067 0.000000 4.820254 3.769355 2.107043 1.107684 2.620308 2.190869 3.091308 2.793721 4.302617 3.288437 4.238711 5.501140 4.634561 6.687600 5.994980 6.090364 6.901422 6.489493 0.000000 4.397730 2.418866 2.106359 1.103942 3.395861 2.180668 4.040079 2.820316 5.479114 2.542720 4.249837 6.468223 6.116976 7.789483 7.501180 5.155502 8.244862 5.486085 1.790593 0.000000 4.029422 4.402400 2.101440 2.607117 1.105854 3.054943 2.191790 4.253062 2.792915 3.345972 5.224832 3.702670 3.286676 4.745800 4.429370 5.776344 5.052052 6.533492 2.478653 3.651308 0.000000 2.558020 3.938124 2.123871 3.404634 1.104835 4.003948 2.189977 5.455288 2.752131 2.699269 6.396325 3.013290 3.839446 4.202080 4.831119 4.423292 4.983706 5.303514 3.666816 4.214240 1.773727 0.000000 4.750061 3.089816 2.779019 2.170165 3.816308 1.106704 5.139126 2.184774 6.293860 3.146518 2.810923 7.079338 6.899571 8.262371 8.109710 5.543262 8.727662 6.448246 3.093839 2.498309 3.697073 4.223891 0.000000 5.103453 4.212810 2.759950 2.185768 3.120186 1.109416 4.430235 2.182775 5.293583 3.747885 2.802081 6.186653 5.630223 7.209803 6.738477 6.385226 7.457049 7.299763 2.559094 3.096784 2.517753 3.631675 1.780989 0.000000 4.393167 4.704492 2.775494 3.164494 2.183525 4.438020 1.106510 5.314446 2.172515 3.769944 6.675189 3.439090 2.691800 4.618693 4.093172 5.947289 4.883482 6.104125 2.555971 3.709140 2.522141 3.095092 5.166575 4.430093 0.000000 3.049132 4.202850 2.742444 3.802949 2.167980 5.103223 1.105453 6.284783 2.171839 3.144568 7.599228 2.737115 3.397742 4.118685 4.586571 4.584654 4.877876 4.697851 3.686081 4.206199 3.085200 2.531319 5.514747 5.125376 1.785633 0.000000 6.881813 5.294495 4.166123 2.790557 4.737872 2.182493 5.506582 1.109718 6.481933 5.180498 2.181148 7.689344 6.490067 8.719533 7.681783 7.975088 8.720152 8.540329 2.563030 3.160525 4.161460 5.611679 3.098938 2.538752 4.972400 6.211505 0.000000 6.627665 4.459674 4.182976 2.784396 5.224906 2.178977 6.096495 1.108910 7.324904 4.768558 2.180334 8.426804 7.620062 9.609632 8.910465 7.323221 9.829880 7.832555 3.103933 2.587960 4.964598 6.012625 2.532691 3.095785 5.645162 6.542947 1.776466 0.000000 7.591404 6.216260 5.259991 4.273192 5.708658 2.838366 6.906460 2.198935 7.679706 6.103927 1.106354 8.648386 7.728668 9.543686 8.718130 8.644736 9.578621 9.566870 4.473204 4.817680 4.972545 6.216718 3.177219 2.617336 6.706853 7.656630 2.547866 3.107763 0.000000 8.472924 6.596522 6.030263 4.759078 6.746991 3.533996 7.788915 2.202385 8.741758 6.762916 1.105370 9.829198 8.782260 10.822104 9.880031 9.304925 10.848808 10.043308 4.919939 4.942527 6.140739 7.407599 3.825261 3.819074 7.396189 8.449655 2.527629 2.526433 1.787115 0.000000 7.358608 5.516542 5.271196 4.266756 6.118962 2.833838 7.385498 2.196861 8.404896 5.754393 1.106019 9.311558 8.702045 10.365554 9.821601 8.042138 10.602196 8.935096 4.802867 4.458509 5.663404 6.581007 2.623276 3.161959 7.219877 7.926828 3.107062 2.544749 1.785754 1.786758 0.000000 3.670585 5.922247 4.438980 5.731846 3.307348 6.657176 2.744884 8.009225 2.178296 4.715577 9.075750 1.097573 3.434236 2.178435 3.919353 5.320101 3.443861 5.741837 5.691032 6.368781 3.968973 2.805237 6.957232 6.314426 3.770245 2.553729 7.970884 8.492076 8.872735 10.031109 9.344162 0.000000 6.285226 6.933278 4.709391 4.926886 3.599643 5.731064 2.768439 6.396704 2.178551 5.894474 7.493379 3.435531 1.097623 3.918625 2.177786 8.049736 3.442461 8.357416 4.097109 5.721406 3.255366 4.238501 6.631021 5.310321 2.465926 3.708827 5.771116 7.008615 7.207864 8.123308 8.235137 4.342254 0.000000 6.060099 8.356966 6.668367 7.828370 5.321375 8.578202 4.725245 9.848690 3.452856 7.119958 10.775856 2.176827 3.916979 1.095965 3.438668 7.667613 2.179903 8.120269 7.617522 8.600433 5.600627 4.803283 8.976298 8.009835 5.574151 4.829539 9.669221 10.485023 10.371869 11.702845 11.138449 2.505892 5.014568 0.000000 7.922992 9.101474 6.850967 7.258520 5.507584 7.879794 4.738740 8.586763 3.453161 7.950146 9.479557 3.917829 2.178529 3.439011 1.096045 9.762797 2.179307 10.141100 6.511724 8.131548 5.118864 5.759597 8.724960 7.243278 4.788171 5.528333 7.951427 9.322292 8.987001 10.113053 10.224254 5.015372 2.504830 4.346380 0.000000 2.420140 3.889728 4.957542 6.187581 5.425166 6.817926 5.965153 8.219317 6.819302 3.738106 9.081977 6.487385 8.204163 7.626695 9.135407 1.102860 8.884990 2.208814 6.993994 6.152208 6.380397 4.857900 6.272140 7.054357 6.730668 5.260507 8.841209 8.234130 9.306328 10.082097 8.726844 5.506503 8.674569 7.671294 10.188674 0.000000 2.435347 2.357203 4.058633 4.993225 4.973190 5.554338 5.701057 6.820058 6.856357 2.696500 7.687908 6.894573 8.142853 8.182936 9.262240 1.102322 9.283777 2.189681 5.923383 4.763810 5.850483 4.701999 4.914810 6.007613 6.244453 5.120889 7.529410 6.694318 8.064054 8.625714 7.284436 6.082035 8.393021 8.452709 10.243050 1.804521 0.000000 7.842444 9.689642 7.629410 8.445971 6.173393 9.088707 5.466146 10.096083 3.946168 8.445206 10.954676 3.443925 3.444004 2.182572 2.181516 9.615523 1.095800 10.052442 7.947155 9.322241 6.056140 5.984356 9.725205 8.400312 5.960182 5.953776 9.667914 10.839446 10.426621 11.744286 11.525102 4.349692 4.348077 2.513910 2.512981 9.785101 10.275540 0.000000 3.053098 4.262637 5.173094 6.316092 5.598584 7.424508 5.480877 8.684878 6.398188 4.101253 9.866115 6.180560 7.765085 7.382168 8.755365 2.195577 8.591915 1.104115 6.856874 6.086280 6.696207 5.367885 7.164316 7.809403 6.045042 4.471002 9.088774 8.548567 10.203140 10.762980 9.720138 5.246859 8.178882 7.513640 9.790268 2.577764 3.113289 9.527755 0.000000 3.075996 2.946944 4.350164 5.184378 5.194187 6.298561 5.245156 7.392347 6.485129 3.203656 8.606406 6.645831 7.749379 7.991164 8.932998 2.178444 9.043225 1.103192 5.804103 4.715970 6.221554 5.247161 6.013828 6.890073 5.559948 4.367516 7.845701 7.097733 9.089076 9.421545 8.445980 5.882693 7.932380 8.339603 9.893544 3.114980 2.507136 10.068219 1.793110 0.000000 3.839841 4.127317 5.755335 6.689513 6.530800 7.611771 6.705663 8.768532 7.802375 4.461688 9.835427 7.706956 9.148574 8.960365 10.230288 2.176556 10.150536 1.107382 7.418349 6.257826 7.567440 6.340299 7.137724 8.152668 7.173347 5.798376 9.341859 8.478288 10.301459 10.690234 9.518905 6.789152 9.454439 9.119545 11.246768 2.556839 2.556072 11.115735 1.791220 1.788085 0.000000 0.3397574 0.2134475 0.1387948 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= 225 225 226 226 226 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 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= 12561 NPrTT= 61871 LenC2= 10815 LenP2D= 33178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.12D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1111.94982729497 -1111.81628871116 0.133538583815 -1112.20160444498 -0.385315733828 -1112.23491072721 -0.033306282226 -1112.38054162385 -0.145630896639 -1112.39143460154 -0.010892977692 -1112.39317048388 -0.001735882345 -1112.39334799451 -0.000177510630 -1112.39335380478 -0.000005810267 -1112.39356192567 -0.000208120892 -1112.39356157674 0.000000348936 -1112.39356233141 -0.000000754672 -1112.39356244029 -0.000000108878 -1112.39356249492 -0.000000054637 -1112.39356249781 -0.000000002882 -1112.39356249785 -0.000000000045 -1112.39356249789 -0.000000000038 -1112.39356250 17 1.108304779943e+03 -5.424677345940e+03 1.795186929392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01098144e-01 -5.65284183e-01 -9.96825694e-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 8 7 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 1 1 -0.030401161 0.002218320 -0.015690043 0.072824422 0.005125145 0.026242111 -0.003992321 -0.009904908 0.001028734 0.002146782 0.009319556 0.001165041 0.007394588 -0.000676685 -0.003734127 0.002448134 0.001142427 0.001327199 0.000431417 0.005998163 0.008587857 0.000862897 -0.000482461 0.001579994 0.006833265 0.002609757 0.008494751 -0.048054187 -0.020043702 -0.013821521 0.003586946 -0.005022621 -0.000059229 0.001754965 0.004067739 -0.002380176 0.000438651 -0.003276927 0.000793257 -0.004794226 0.007533483 -0.006567630 -0.004850983 -0.010132136 0.001962258 0.020927259 0.005095587 -0.003745665 -0.009373913 -0.001542080 -0.003286269 -0.001633146 0.014937833 0.007579434 -0.000306730 0.001043239 -0.002443417 -0.005996149 -0.000665819 -0.006053740 0.001950117 0.004660618 0.003254991 0.001724937 -0.001185763 0.005968204 -0.000084622 0.000413192 0.002701601 -0.002318954 -0.001564825 0.000549857 0.000785060 -0.003253864 -0.003014108 0.001423994 -0.002459504 -0.005115892 -0.001544513 -0.000215106 0.000339250 -0.000189784 0.001086052 -0.000188787 -0.005451042 -0.001659501 -0.003692086 0.003067732 -0.005533754 0.001901002 0.003876340 0.003879590 -0.002858429 0.002930834 0.004507313 -0.000199387 0.003434260 -0.003594280 0.003987861 -0.002563243 0.003320250 -0.002572944 -0.002679218 -0.004221909 0.001074328 -0.001391329 0.000273247 0.001575747 -0.007772747 -0.002295083 -0.001647229 -0.005215613 -0.000887561 -0.001625222 -0.003745493 0.000598481 -0.002875643 -0.000205613 -0.002957037 0.002347074 0.003722387 0.003745534 -0.000889007 0.072824422 0.010064101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.40712055931 -1112.40713156198 -0.000011002671 -1112.40713134151 0.000000220477 -1112.40713159829 -0.000000256786 -1112.40713160531 -0.000000007021 -1112.40713160762 -0.000000002307 -1112.40713160760 0.000000000022 -1112.40713160769 -0.000000000094 -1112.40713161 8 1.107523799337e+03 -5.395857068388e+03 1.781234932830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 -88.081300 -18.744052 -14.038494 -10.012088 -9.942881 -9.934853 -9.921118 -9.917300 -9.908104 -9.907311 -9.906742 -9.906661 -9.905528 -9.904409 -9.896598 -9.895649 -9.884368 -9.883899 -7.682513 -5.705361 -5.700663 -5.692536 -0.956534 -0.863999 -0.779295 -0.729089 -0.719615 -0.712901 -0.674687 -0.669065 -0.659050 -0.633175 -0.591982 -0.584876 -0.547009 -0.538803 -0.526274 -0.523011 -0.485307 -0.461944 -0.447548 -0.432421 -0.418041 -0.414531 -0.407419 -0.401386 -0.393893 -0.379227 -0.374935 -0.372118 -0.369180 -0.364705 -0.357475 -0.350497 -0.342883 -0.339641 -0.329793 -0.319231 -0.315354 -0.311955 -0.306865 -0.302009 -0.299999 -0.295898 -0.293322 -0.283786 -0.278828 -0.227187 -0.224488 -0.215893 -0.209344 -0.199169 -0.039807 -0.038952 -0.014910 0.002332 0.019494 0.076554 0.081713 0.083514 0.089983 0.092808 0.098528 0.109020 0.111587 0.122670 0.127802 0.129431 0.137095 0.137860 0.140623 0.144243 0.152897 0.156693 0.159450 0.164496 0.169624 0.174473 0.175322 0.178191 0.181132 0.185808 0.186992 0.192992 0.201598 0.205421 0.215323 0.218980 0.224313 0.235121 0.242001 0.242908 0.249697 0.261896 0.268301 0.271397 0.273210 0.278543 0.285185 0.290066 0.292835 0.300416 0.307062 0.310734 0.316644 0.319550 0.326732 0.331601 0.347439 0.348558 0.354451 0.359510 0.365625 0.369688 0.379774 0.388864 0.400433 0.401877 0.406432 0.410374 0.414787 0.420051 0.430346 0.437459 0.449658 0.455635 0.466614 0.478190 0.487484 0.493641 0.504016 0.517313 0.524498 0.533130 0.542340 0.573034 0.603772 0.615403 0.623718 0.627316 0.637738 0.658767 0.673043 0.678920 0.717670 0.730450 0.743614 0.749052 0.769214 0.787695 0.796425 0.847120 0.870582 0.875464 0.902620 0.912841 0.922710 0.932878 0.938147 0.948451 0.954586 0.980122 0.989897 1.002447 1.020759 1.030857 1.038865 1.053097 1.075817 1.079008 1.083968 1.093855 1.098632 1.103523 1.114284 1.123167 1.130320 1.156529 1.165633 1.167764 1.198473 1.210315 1.226909 1.255695 1.291748 1.299906 1.324573 1.373388 1.462372 1.479217 1.525324 1.697812 5.159615 5.168445 5.298660 7.445757 22.310976 22.400842 22.492748 22.517004 22.519612 22.552773 22.567393 22.592811 22.631854 22.638773 22.647098 22.668759 22.676301 22.682182 22.775970 31.503700 41.552028 191.696318 121.096082 29.117419 22.046293 15.958407 15.958204 15.958136 15.958061 15.955795 15.955995 15.955841 15.955128 15.956336 15.956244 15.954878 15.959096 15.957757 15.957650 15.957701 18.392454 17.452957 17.460241 17.471777 2.481808 2.050943 1.480375 1.470219 1.640078 1.476281 1.602186 1.478516 1.680759 1.759860 1.553995 1.492437 1.427241 1.503200 1.333404 1.370471 1.412533 1.035584 1.336954 1.298538 1.017264 1.200948 1.353450 1.215789 1.337211 1.208442 1.309943 1.183787 1.388298 1.244256 1.266288 1.255535 1.486155 1.244679 1.451645 1.194890 1.088754 1.123431 1.238022 1.425685 1.296058 1.329052 1.243676 1.047833 1.708572 1.142297 1.337056 2.299245 2.001440 1.844366 1.412397 1.415444 2.201960 2.051566 2.381365 1.104434 1.094500 1.337942 1.278491 1.406089 1.196238 1.069143 1.389599 1.234395 1.122763 1.133466 1.091135 1.160193 1.281394 1.266729 1.212208 1.225565 1.183250 1.229559 1.154777 1.034426 1.135696 1.062606 1.268045 1.150863 1.252792 1.296175 1.234155 1.360050 1.238222 1.196708 1.394336 1.482442 1.164629 1.439968 1.276550 1.259800 1.299054 1.363205 1.432957 1.374923 1.286369 1.355231 1.320712 1.692128 1.534495 1.449577 1.542469 1.599200 1.465296 1.691217 1.574014 1.987766 1.674037 1.712276 1.782047 1.726535 1.757120 2.073329 1.815663 1.967381 1.869474 2.111286 2.039504 2.139876 2.096361 2.223420 2.302300 1.774520 2.249005 2.377013 1.998199 2.050920 1.946442 2.166451 2.471029 2.526849 1.890374 2.267477 2.293794 2.287358 2.805310 2.302382 2.484981 2.163124 2.128105 2.281839 2.649244 2.581905 2.588256 2.494143 2.409564 2.500678 2.505030 2.981681 2.792513 2.662669 2.942951 2.904822 3.006028 2.925807 3.147552 2.988884 2.945623 2.935532 2.919265 3.004425 2.798176 2.695750 2.933083 2.913857 2.761518 2.654465 2.721823 2.609304 2.598491 2.757028 2.740992 2.683954 2.642468 2.602643 2.637632 2.649088 2.722736 2.630570 2.679721 2.778505 2.707283 2.688274 2.696524 3.226687 3.228533 3.252791 3.032456 5.042028 13.880488 13.842914 13.870687 29.758626 57.408829 57.396663 57.413517 57.409090 57.411875 57.406321 57.400263 57.406820 57.380275 57.392371 57.390722 57.377158 57.394374 57.383866 57.381457 80.072012 105.844711 495.237824 1.107523799337D+03 PT4021.100S 2017-10-25T00:33:49.000+02:00 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 O N 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 H H 0.139169 -0.206387 -0.067908 -0.391537 -0.444018 -0.334052 -0.569556 -0.341866 0.514278 -0.103878 -0.707265 -0.405684 -0.431039 -0.230442 -0.227998 -0.608777 -0.246904 -0.637775 0.204721 0.248361 0.236472 0.269723 0.224719 0.189977 0.213933 0.249274 0.192136 0.204346 0.213697 0.220501 0.219255 0.251223 0.238393 0.228709 0.227569 0.257835 0.298186 0.232378 0.224158 0.235784 0.220284 0.00000 -9.93485 -9.92112 -9.91730 -9.90810 -9.90731 -9.90674 -9.90666 -9.90553 -9.90441 -9.89660 -9.89565 -9.88437 -9.88390 -7.68251 -5.70536 -5.70066 -5.69254 -0.95653 -0.86400 -0.77929 -0.72909 -0.71961 -0.71290 -0.67469 -0.66907 -0.65905 -0.63318 -0.59198 -0.58488 -0.54701 -0.53880 -0.52627 -0.52301 -0.48531 -0.46194 -0.44755 -0.43242 -0.41804 -0.41453 -0.40742 -0.40139 -0.39389 -0.37923 -0.37494 -0.37212 -0.36918 -0.36471 -0.35747 -0.35050 -0.34288 -0.33964 -0.32979 -0.31923 -0.31535 -0.31196 -0.30686 -0.30201 -0.30000 -0.29590 -0.29332 -0.28379 -0.27883 -0.22719 -0.22449 -0.21589 -0.20934 -0.19917 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 0.74106 1.22732 0.97811 1.00777 1.07567 0.85199 1.79775 1.79047 1.80671 0.21128 0.21220 0.21007 0.68591 0.59577 0.79852 0.62561 0.41199 0.88058 1.13252 0.85919 0.97172 0.86437 1.03489 1.24944 1.09356 0.23371 0.41074 0.39408 1.15919 0.83110 0.81989 0.68271 0.97307 0.96675 1.13987 0.08859 0.04317 0.35247 1.17433 0.81418 0.73388 0.65269 0.91101 0.83024 0.88819 0.15188 0.09376 0.14168 1.17434 0.81419 0.73446 0.65323 0.76225 0.95455 0.91081 0.03544 0.25525 0.15844 1.17431 0.81424 0.72745 0.60211 0.90105 0.87811 0.87693 0.14694 0.08410 0.12833 1.17426 0.81413 0.72256 0.68943 0.85614 0.93953 0.88194 0.06853 0.25757 0.14660 1.17430 0.81431 0.72392 0.60891 0.89789 0.87144 0.88244 0.14245 0.08961 0.13310 1.17442 0.81399 0.75639 0.39557 0.88259 0.88632 0.80574 -0.11535 -0.17355 0.06678 1.17457 0.81425 0.78345 0.40039 0.84794 0.85083 0.77844 0.08827 0.11985 0.19660 1.17426 0.81437 0.72482 0.68677 0.90764 0.90044 0.89225 0.21219 0.19849 0.18372 1.17439 0.81405 0.75186 0.55733 0.90141 0.90228 0.80813 0.09357 0.19988 0.18990 1.17440 0.81405 0.75166 0.55403 0.90025 0.89078 0.81888 0.10966 0.16479 0.24368 1.17442 0.81415 0.75581 0.52218 0.89799 0.89492 0.80961 0.04602 0.09675 0.21680 1.17442 0.81416 0.75597 0.51860 0.89730 0.90085 0.80421 0.05307 0.14284 0.16315 1.17438 0.81423 0.72459 0.76151 0.87442 0.84009 0.91129 0.18436 0.14385 0.15738 1.17442 0.81418 0.75505 0.53293 0.91388 0.88115 0.80741 0.15666 0.02662 0.17942 1.17426 0.81441 0.72770 0.65825 0.92477 0.90745 0.87168 0.21635 0.19138 0.13663 0.51500 0.28276 0.50965 0.24004 0.51446 0.24668 0.51207 0.21883 0.51174 0.26125 0.51315 0.30057 0.51352 0.27939 0.50975 0.24686 0.51400 0.29610 0.51340 0.28351 0.51085 0.27875 0.51118 0.27134 0.51048 0.27268 0.51475 0.24014 0.51647 0.25368 0.51608 0.25847 0.51621 0.25961 0.51054 0.24364 0.50372 0.20375 0.51589 0.25574 0.50943 0.27034 0.50824 0.24131 0.50862 0.27677 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 O N 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 H H 0.091206 -0.244210 -0.056804 -0.391853 -0.452958 -0.333580 -0.550691 -0.338369 0.507105 -0.054596 -0.694941 -0.392796 -0.422186 -0.228653 -0.224563 -0.586091 -0.241730 -0.622888 0.202238 0.250307 0.238857 0.269102 0.227009 0.186283 0.207093 0.243387 0.189901 0.203092 0.210399 0.217481 0.216842 0.245118 0.229845 0.225447 0.224181 0.245823 0.292528 0.228370 0.220233 0.250446 0.214615 0.00000 -5.22662707e-01 -6.67900482e-01 5.47379139e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3285 -1.6976 0.1391 2.1601 -120.5186 -106.3691 -119.1942 -1.3772 1.9993 -4.5537 -5.1580 8.9916 -3.8336 -1.3772 1.9993 -4.5537 -111.2917 -20.3659 60.5308 -4.8003 -41.5810 -7.6596 -9.4973 -17.2374 15.5872 3.7863 -6051.3560 -3781.3552 -490.7784 35.9522 122.2969 133.5674 24.4935 -7.4687 84.0359 -1602.7167 -1137.8122 -738.7553 -39.8646 -20.6279 -1.7115 0 -1112.4071316 4.878E-9 8.269E-6 -3.8348276,6.6850027,-2.8501751,-1.023878,1.4864665,-3.3855907 C01 [X(C15H23N1O1S1)] -0.5226627 -0.6679005 0.0547379 @ -0.000004786 -0.000026352 0.000009414 -0.000019217 0.000000874 -0.000001133 0.000032840 0.000024513 0.000000465 -0.000010529 -0.000011992 0.000000955 -0.000013457 -0.000006693 -0.000005034 -0.000001567 -0.000003696 0.000002693 -0.000006216 -0.000003007 -0.000001519 -0.000001757 -0.000001414 -0.000001762 -0.000003452 -0.000003860 -0.000004398 -0.000001430 -0.000005485 -0.000001006 -0.000005567 0.000003458 0.000001392 0.000003430 0.000004590 -0.000004056 0.000005370 0.000002215 0.000007448 0.000002488 -0.000000041 0.000000611 -0.000002951 0.000004607 -0.000004151 0.000036984 0.000040032 -0.000006855 0.000000127 0.000000368 0.000000025 -0.000006818 -0.000018162 -0.000025442 0.000000274 0.000001523 0.000001477 0.000000324 0.000002079 -0.000001553 0.000001210 0.000001479 0.000001163 -0.000001466 -0.000001819 -0.000000796 0.000000164 -0.000001424 -0.000002643 0.000000095 0.000000752 -0.000001931 -0.000000111 0.000002251 0.000000947 0.000001130 0.000001337 0.000004926 -0.000001201 -0.000000674 -0.000000864 -0.000001231 -0.000001675 0.000001259 0.000000301 -0.000001953 0.000000557 -0.000001629 -0.000001538 -0.000000345 -0.000000867 -0.000002236 0.000001093 0.000000503 -0.000000454 -0.000000534 -0.000002255 0.000002157 -0.000003722 0.000000893 0.000002099 -0.000000996 -0.000001203 0.000001972 -0.000001692 -0.000007163 -0.000006050 0.000006605 -0.000001905 -0.000005723 0.000006995 0.000000850 0.000002889 -0.000001451 0.000003277 0.000002278 0.000005381 0.000001532 0.000000927 0.000009123 0.000004987 0.000001849 0.000009353 242.2315999999999 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000188892 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 0 1 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2392.inp" -scrdir="/scratch/" chk=000188892-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 000188892 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 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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| 0.000101 0.000030 0.074400 0.026904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.6912403161 234 536 234 72 72 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 0 242.2315999999999 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768770 0.000000 2.765780 2.336767 0.000000 4.172872 2.805552 1.486340 0.000000 3.025217 3.693070 1.476912 2.540119 0.000000 4.984977 3.524530 2.528239 1.545299 3.369808 0.000000 3.597549 4.497828 2.531231 3.399960 1.558120 4.566385 0.000000 6.448640 4.653338 3.893611 2.562249 4.703570 1.545645 5.691696 0.000000 4.536951 5.902921 3.863201 4.720573 2.540993 5.676337 1.520549 6.776074 0.000000 1.896594 1.261700 1.378042 2.456951 2.520067 3.341162 3.381205 4.697569 4.713027 0.000000 7.465011 5.729127 5.097564 3.943554 5.805495 2.570042 6.953844 1.543622 7.909338 5.817346 0.000000 4.466148 6.419165 4.619781 5.733219 3.295801 6.622816 2.549499 7.867456 1.420038 5.184854 8.924080 0.000000 5.878412 6.963061 4.766038 5.294296 3.461858 6.115165 2.561782 6.987299 1.418497 5.821572 8.055105 2.439678 0.000000 5.749420 7.797930 5.942077 6.993191 4.546014 7.770105 3.852580 8.968315 2.462962 6.552020 9.934093 1.412342 2.821029 0.000000 6.907133 8.253597 6.057992 6.638721 4.669252 7.342519 3.862128 8.206690 2.463362 7.068833 9.160874 2.821800 1.413801 2.444424 0.000000 1.895841 2.901143 4.138204 5.287108 4.792610 6.034621 5.299974 7.379220 6.335205 2.844334 8.343148 6.217362 7.690192 7.472721 8.739807 0.000000 6.856478 8.623318 6.561755 7.387863 5.117549 8.091501 4.370376 9.123249 2.850372 7.386024 10.045004 2.450216 2.450071 1.414865 1.413919 8.648717 0.000000 2.857685 3.453861 4.789782 5.817125 5.476801 6.820406 5.605931 8.036991 6.695936 3.559218 9.161685 6.630891 8.041508 7.908742 9.127284 1.533728 9.073067 0.000000 4.820254 3.769354 2.107043 1.107684 2.620307 2.190869 3.091308 2.793720 4.302617 3.288437 4.238711 5.501140 4.634562 6.687600 5.994980 6.090363 6.901422 6.489492 0.000000 4.397730 2.418865 2.106359 1.103941 3.395860 2.180669 4.040078 2.820316 5.479113 2.542720 4.249837 6.468223 6.116976 7.789483 7.501180 5.155501 8.244862 5.486084 1.790593 0.000000 4.029422 4.402401 2.101441 2.607118 1.105854 3.054943 2.191790 4.253062 2.792915 3.345973 5.224832 3.702670 3.286676 4.745800 4.429370 5.776345 5.052052 6.533492 2.478652 3.651307 0.000000 2.558020 3.938123 2.123870 3.404634 1.104835 4.003948 2.189976 5.455287 2.752131 2.699269 6.396324 3.013291 3.839446 4.202080 4.831120 4.423291 4.983706 5.303513 3.666816 4.214239 1.773727 0.000000 4.750061 3.089815 2.779019 2.170165 3.816308 1.106703 5.139126 2.184773 6.293861 3.146518 2.810923 7.079339 6.899571 8.262372 8.109711 5.543262 8.727662 6.448246 3.093838 2.498309 3.697073 4.223891 0.000000 5.103453 4.212810 2.759950 2.185768 3.120185 1.109416 4.430235 2.182775 5.293583 3.747885 2.802080 6.186653 5.630223 7.209803 6.738477 6.385225 7.457049 7.299762 2.559094 3.096783 2.517753 3.631674 1.780989 0.000000 4.393167 4.704492 2.775494 3.164494 2.183524 4.438020 1.106511 5.314446 2.172515 3.769945 6.675189 3.439090 2.691799 4.618693 4.093171 5.947289 4.883482 6.104124 2.555971 3.709140 2.522140 3.095092 5.166575 4.430093 0.000000 3.049131 4.202850 2.742444 3.802948 2.167980 5.103223 1.105453 6.284782 2.171839 3.144569 7.599228 2.737115 3.397742 4.118685 4.586571 4.584654 4.877876 4.697850 3.686081 4.206199 3.085200 2.531319 5.514747 5.125376 1.785633 0.000000 6.881813 5.294494 4.166123 2.790558 4.737872 2.182493 5.506583 1.109717 6.481934 5.180498 2.181148 7.689345 6.490068 8.719533 7.681784 7.975087 8.720153 8.540328 2.563030 3.160525 4.161460 5.611679 3.098938 2.538752 4.972401 6.211506 0.000000 6.627665 4.459673 4.182975 2.784396 5.224905 2.178976 6.096494 1.108910 7.324904 4.768558 2.180334 8.426804 7.620061 9.609632 8.910465 7.323220 9.829879 7.832554 3.103932 2.587960 4.964598 6.012624 2.532690 3.095784 5.645162 6.542946 1.776466 0.000000 7.591404 6.216260 5.259992 4.273193 5.708658 2.838366 6.906460 2.198935 7.679706 6.103928 1.106354 8.648387 7.728668 9.543687 8.718130 8.644736 9.578622 9.566869 4.473204 4.817680 4.972546 6.216718 3.177220 2.617337 6.706853 7.656630 2.547866 3.107764 0.000000 8.472924 6.596521 6.030263 4.759078 6.746990 3.533996 7.788915 2.202385 8.741759 6.762916 1.105370 9.829198 8.782260 10.822104 9.880031 9.304925 10.848808 10.043308 4.919939 4.942527 6.140739 7.407599 3.825260 3.819074 7.396189 8.449655 2.527629 2.526433 1.787115 0.000000 7.358608 5.516541 5.271196 4.266756 6.118961 2.833837 7.385498 2.196861 8.404896 5.754393 1.106019 9.311558 8.702045 10.365555 9.821602 8.042137 10.602196 8.935095 4.802867 4.458508 5.663404 6.581006 2.623276 3.161959 7.219877 7.926828 3.107061 2.544749 1.785754 1.786757 0.000000 3.670584 5.922247 4.438980 5.731846 3.307348 6.657176 2.744884 8.009225 2.178296 4.715577 9.075749 1.097574 3.434236 2.178436 3.919353 5.320100 3.443862 5.741836 5.691032 6.368781 3.968973 2.805237 6.957232 6.314425 3.770245 2.553728 7.970885 8.492076 8.872735 10.031109 9.344162 0.000000 6.285225 6.933278 4.709391 4.926887 3.599642 5.731064 2.768439 6.396704 2.178551 5.894474 7.493379 3.435530 1.097623 3.918625 2.177786 8.049736 3.442461 8.357416 4.097109 5.721406 3.255365 4.238501 6.631021 5.310321 2.465925 3.708827 5.771117 7.008615 7.207864 8.123309 8.235137 4.342254 0.000000 6.060099 8.356966 6.668367 7.828370 5.321376 8.578203 4.725245 9.848690 3.452856 7.119959 10.775856 2.176827 3.916979 1.095965 3.438668 7.667613 2.179903 8.120269 7.617522 8.600433 5.600628 4.803284 8.976299 8.009835 5.574151 4.829538 9.669222 10.485023 10.371870 11.702846 11.138450 2.505893 5.014568 0.000000 7.922991 9.101473 6.850967 7.258520 5.507583 7.879794 4.738739 8.586763 3.453160 7.950147 9.479557 3.917828 2.178529 3.439011 1.096044 9.762797 2.179306 10.141099 6.511724 8.131547 5.118863 5.759597 8.724960 7.243278 4.788170 5.528333 7.951428 9.322291 8.987002 10.113053 10.224254 5.015372 2.504830 4.346380 0.000000 2.420141 3.889728 4.957542 6.187581 5.425166 6.817926 5.965152 8.219317 6.819301 3.738105 9.081977 6.487385 8.204163 7.626695 9.135407 1.102860 8.884990 2.208814 6.993993 6.152207 6.380398 4.857900 6.272140 7.054356 6.730668 5.260506 8.841209 8.234130 9.306329 10.082096 8.726844 5.506502 8.674569 7.671294 10.188674 0.000000 2.435347 2.357203 4.058632 4.993224 4.973189 5.554338 5.701057 6.820057 6.856357 2.696498 7.687907 6.894573 8.142853 8.182936 9.262240 1.102322 9.283777 2.189681 5.923383 4.763809 5.850483 4.701998 4.914810 6.007613 6.244453 5.120888 7.529409 6.694317 8.064054 8.625714 7.284435 6.082034 8.393020 8.452709 10.243049 1.804521 0.000000 7.842443 9.689642 7.629410 8.445971 6.173393 9.088708 5.466146 10.096083 3.946168 8.445207 10.954676 3.443925 3.444004 2.182572 2.181516 9.615523 1.095800 10.052441 7.947155 9.322240 6.056140 5.984357 9.725205 8.400312 5.960181 5.953776 9.667915 10.839446 10.426621 11.744286 11.525102 4.349693 4.348077 2.513911 2.512981 9.785101 10.275540 0.000000 3.053098 4.262637 5.173094 6.316091 5.598584 7.424508 5.480876 8.684877 6.398187 4.101252 9.866114 6.180560 7.765084 7.382168 8.755365 2.195577 8.591915 1.104114 6.856874 6.086279 6.696207 5.367884 7.164315 7.809402 6.045042 4.471002 9.088774 8.548566 10.203140 10.762980 9.720137 5.246858 8.178882 7.513640 9.790267 2.577764 3.113289 9.527755 0.000000 3.075997 2.946945 4.350164 5.184378 5.194188 6.298562 5.245156 7.392347 6.485129 3.203657 8.606407 6.645832 7.749379 7.991164 8.932999 2.178444 9.043225 1.103192 5.804103 4.715971 6.221555 5.247161 6.013829 6.890074 5.559949 4.367516 7.845702 7.097733 9.089077 9.421546 8.445980 5.882693 7.932381 8.339603 9.893544 3.114980 2.507137 10.068219 1.793110 0.000000 3.839841 4.127317 5.755335 6.689513 6.530800 7.611771 6.705662 8.768532 7.802375 4.461687 9.835426 7.706956 9.148574 8.960365 10.230288 2.176556 10.150536 1.107383 7.418348 6.257826 7.567440 6.340299 7.137724 8.152668 7.173347 5.798376 9.341859 8.478288 10.301459 10.690234 9.518904 6.789151 9.454439 9.119545 11.246767 2.556839 2.556072 11.115735 1.791220 1.788084 0.000000 C15H23NOS 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 0 242.2315999999999 AuxInfo=1/0/N:11,18,8,16,6,17,14,15,12,13,7,4,5,9,10,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.1/rA:41SO1NCCCCCC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s9;s12;s13;s1;s14s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3397575 0.2134475 0.1387948 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= 12561 NPrTT= 61871 LenC2= 10815 LenP2D= 33178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.12D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1111.97095290622 -1111.66710082570 0.303852080525 -1112.18474952103 -0.517648695335 -1112.18270069849 0.002048822543 -1112.34090086334 -0.158200164845 -1112.40186694130 -0.060966077969 -1112.40617969582 -0.004312754516 -1112.40681968082 -0.000639984999 -1112.40686635988 -0.000046679055 -1112.40687738260 -0.000011022722 -1112.40712354059 -0.000246157992 -1112.40712381361 -0.000000273020 -1112.40712376991 0.000000043701 -1112.40712391100 -0.000000141094 -1112.40712391924 -0.000000008239 -1112.40712391961 -0.000000000372 -1112.40712391976 -0.000000000145 -1112.40712391978 -0.000000000027 -1112.40712392 18 1.107523822552e+03 -5.395857054723e+03 1.781234867935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502096. 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= 27495 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= 1.17D-14 1.00D-09 XBig12= 3.21D+02 6.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.77D+02 3.68D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.28D-01 7.61D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.36D-04 1.00D-03. 62 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.38D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.07D-12 1.01D-07. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.10D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.681 12.883 221.887 18.575 -16.001 129.001 378.912 28.736 369.485 60.072 -51.556 225.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3000.900S 2017-10-25T00:46:27.000+02:00 -88.08130 -18.74405 -14.03851 -10.01209 -9.94289 -9.93485 -9.92112 -9.91730 -9.90811 -9.90731 -9.90674 -9.90666 -9.90553 -9.90441 -9.89659 -9.89564 -9.88437 -9.88390 -7.68252 -5.70537 -5.70067 -5.69254 -0.95654 -0.86400 -0.77929 -0.72909 -0.71962 -0.71290 -0.67469 -0.66906 -0.65905 -0.63317 -0.59198 -0.58488 -0.54701 -0.53880 -0.52627 -0.52301 -0.48531 -0.46194 -0.44755 -0.43242 -0.41804 -0.41453 -0.40742 -0.40139 -0.39389 -0.37923 -0.37494 -0.37212 -0.36918 -0.36471 -0.35747 -0.35050 -0.34288 -0.33964 -0.32979 -0.31923 -0.31536 -0.31196 -0.30686 -0.30201 -0.30000 -0.29590 -0.29332 -0.28378 -0.27883 -0.22719 -0.22449 -0.21590 -0.20935 -0.19917 -0.03981 -0.03895 -0.01492 0.00233 0.01950 0.07656 0.08172 0.08351 0.08998 0.09281 0.09853 0.10902 0.11158 0.12267 0.12781 0.12943 0.13710 0.13786 0.14062 0.14424 0.15290 0.15669 0.15945 0.16450 0.16962 0.17448 0.17533 0.17819 0.18113 0.18580 0.18699 0.19299 0.20160 0.20542 0.21532 0.21898 0.22431 0.23512 0.24200 0.24291 0.24970 0.26190 0.26830 0.27139 0.27321 0.27854 0.28517 0.29006 0.29283 0.30041 0.30706 0.31074 0.31665 0.31955 0.32674 0.33161 0.34744 0.34855 0.35444 0.35951 0.36563 0.36969 0.37978 0.38887 0.40042 0.40187 0.40643 0.41036 0.41479 0.42005 0.43035 0.43746 0.44966 0.45564 0.46662 0.47819 0.48748 0.49364 0.50401 0.51731 0.52450 0.53312 0.54234 0.57303 0.60377 0.61540 0.62372 0.62731 0.63774 0.65880 0.67305 0.67891 0.71766 0.73044 0.74361 0.74904 0.76921 0.78769 0.79642 0.84712 0.87058 0.87546 0.90261 0.91284 0.92271 0.93288 0.93815 0.94845 0.95458 0.98012 0.98989 1.00245 1.02075 1.03086 1.03887 1.05309 1.07582 1.07900 1.08396 1.09385 1.09863 1.10352 1.11428 1.12317 1.13032 1.15653 1.16563 1.16776 1.19848 1.21031 1.22691 1.25569 1.29174 1.29991 1.32457 1.37338 1.46238 1.47922 1.52533 1.69781 5.15961 5.16843 5.29866 7.44576 22.31097 22.40084 22.49275 22.51700 22.51961 22.55277 22.56739 22.59281 22.63186 22.63878 22.64710 22.66877 22.67630 22.68218 22.77597 31.50369 41.55203 191.69632 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 O N 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 H H 0.091239 -0.244200 -0.056903 -0.391716 -0.452956 -0.333526 -0.550662 -0.338334 0.507031 -0.054588 -0.694957 -0.392742 -0.422141 -0.228646 -0.224580 -0.586152 -0.241731 -0.622905 0.202201 0.250268 0.238874 0.269082 0.227000 0.186264 0.207081 0.243389 0.189889 0.203082 0.210393 0.217483 0.216833 0.245112 0.229829 0.225444 0.224188 0.245835 0.292542 0.228371 0.220241 0.250448 0.214619 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 S O N C C C C C C C C C C C C C C C 0.091239 -0.244200 -0.056903 0.060753 0.055001 0.079737 -0.100191 0.054636 0.507031 -0.054588 -0.050247 -0.147630 -0.192312 -0.003203 -0.000392 -0.047775 -0.013360 0.062404 0.00000 -5.10229637e-01 -6.79090016e-01 2.85619975e-02 2.22680992e+02 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