Gaussian 09 GINC-KIMIK2064 CBGUSER 000292262 EM64L-G09RevD.01 10-Apr-2018 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 316.2884999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-709.inp" -scrdir="/scratch/" chk=000292262.chk nprocshared=4 mem=3GB #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 000292262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 4 11 16 23 17 24 5 6 25 7 9 8 10 12 26 13 27 14 28 15 29 18 19 16 30 17 31 16 32 17 33 20 34 21 35 22 36 22 37 38 39 40 41 42 43 44 1.8462 1.7643 1.3772 1.4479 1.3776 1.4476 1.4982 1.5011 1.121 1.4097 1.4021 1.4136 1.3991 1.389 1.091 1.387 1.0921 1.398 1.0935 1.4001 1.0918 1.3975 1.3956 1.4106 1.0874 1.4121 1.0875 1.3997 1.0845 1.3977 1.084 1.3989 1.0904 1.3991 1.0915 1.3993 1.0886 1.3991 1.0887 1.0886 1.0936 1.0937 1.098 1.0936 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 17 1 1 1 5 5 6 4 4 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 18 7 7 16 8 8 17 9 9 16 10 10 17 2 2 12 3 3 13 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 23 24 5 6 25 6 25 25 7 9 9 8 10 10 12 26 26 13 27 27 14 28 28 15 29 29 18 19 19 16 30 30 17 31 31 16 32 32 17 33 33 12 14 14 13 15 15 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 104.5249 117.8674 117.8365 109.424 103.4063 107.9608 116.3212 109.988 109.2919 119.0085 121.7051 119.2853 118.3747 122.4838 119.1378 120.878 119.831 119.2909 120.8862 119.8402 119.2729 120.9595 120.0785 118.9616 121.1188 120.3011 118.5784 116.9792 121.5834 121.3583 118.6575 121.7941 119.5484 118.7003 121.8221 119.4774 118.5848 119.7675 121.6474 118.5317 119.7266 121.7418 112.671 125.6952 121.6338 112.6111 125.764 121.6245 119.1078 120.8103 120.0818 119.1042 120.9059 119.9894 120.1332 119.8477 120.0189 120.1758 119.7848 120.0388 120.1177 119.9309 119.9513 110.3417 110.3585 101.759 111.9623 110.9915 110.9863 110.3368 101.7827 110.3394 110.9989 111.9597 110.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 23 23 16 16 16 24 24 17 17 17 1 1 6 6 25 25 1 1 5 5 25 25 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 1 1 19 19 1 1 18 18 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 11 11 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 11 11 16 16 23 23 23 17 17 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 6 25 18 19 12 14 39 40 41 13 15 42 43 44 7 9 7 9 7 9 8 10 8 10 8 10 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 20 34 20 34 21 35 21 35 2 14 2 14 3 15 3 15 2 12 2 12 3 13 3 13 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 78.6286 -156.8035 -41.0628 126.4538 -56.7387 179.6713 -0.3315 62.3773 -61.8875 -179.7557 -179.6805 0.5458 -62.3422 179.7719 61.9026 -135.9874 43.6264 107.3507 -73.0355 -17.5501 162.0637 65.6995 -115.0125 -174.3452 4.9429 -49.0906 130.1974 179.2789 -0.8281 -0.3443 179.5486 -179.2412 0.5448 0.3715 -179.8425 179.5669 -0.722 0.2545 179.9656 -179.4514 0.0594 -0.1686 179.3423 0.0721 -179.9965 -179.8214 0.11 -0.0852 179.7194 -179.798 0.0066 -0.1251 179.6876 -179.9134 -0.1008 -0.083 179.9114 -179.602 0.3923 176.7023 -3.2355 -0.1129 179.9494 -177.0551 2.6862 -0.387 179.3543 -179.8207 0.1819 0.2463 -179.7511 -179.9602 -0.1758 0.2305 -179.9851 179.8472 -0.1558 0.0383 -179.9647 -179.9864 0.2589 0.0194 -179.7354 0.4754 -179.7107 -179.5863 0.2275 0.5266 -179.7729 -179.2171 0.4833 -0.337 179.735 179.8495 -0.0785 -0.1702 179.7577 -179.87 0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 230 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 14823 LenP2D= 45416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00254 0.00599 0.01057 0.01070 0.01467 0.01533 0.01845 0.01947 0.01972 0.01978 0.01988 0.01998 0.02030 0.02051 0.02061 0.02070 0.02072 0.02091 0.02095 0.02098 0.02100 0.02101 0.02103 0.02105 0.02107 0.02109 0.02114 0.02123 0.02133 0.02141 0.02148 0.02176 0.02276 0.02378 0.05413 0.06368 0.08897 0.09915 0.09928 0.10598 0.10603 0.14356 0.15077 0.15867 0.15973 0.15989 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16010 0.16014 0.16027 0.16050 0.16054 0.16075 0.16091 0.16483 0.18314 0.20313 0.20796 0.21988 0.22016 0.22034 0.22137 0.22959 0.23014 0.23903 0.24064 0.24204 0.24944 0.25019 0.25571 0.25645 0.25968 0.27675 0.30337 0.31740 0.32016 0.33643 0.33913 0.33949 0.34253 0.34388 0.34394 0.34398 0.34412 0.34542 0.34632 0.34704 0.34761 0.34835 0.34965 0.34981 0.35045 0.35110 0.35222 0.35518 0.35828 0.38564 0.39249 0.40117 0.41016 0.41418 0.41556 0.41680 0.41926 0.42563 0.44353 0.44808 0.45189 0.45279 0.45530 0.45624 0.45741 0.45985 0.46142 0.47125 0.47423 0.49387 0.49660 0.50779 RFO step: Lambda=-2.58142013D-08. 1 2 0.00074286 0.00000024 0.00000014 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.65052 3.47852 2.65291 2.76786 2.65171 2.76769 2.88660 2.88089 2.09047 2.68944 2.66789 2.68777 2.67184 2.65510 2.07301 2.65266 2.07239 2.67328 2.07056 2.67119 2.06952 2.68161 2.67614 2.68097 2.06787 2.68132 2.06760 2.67549 2.06774 2.67621 2.06771 2.66748 2.07108 2.67274 2.06740 2.67476 2.07098 2.67034 2.07112 2.07000 2.09299 2.09289 2.07840 2.09292 2.07843 2.09282 1.80346 2.04960 2.05079 1.98866 1.85217 1.80593 1.99645 1.91277 1.89632 2.06123 2.15947 2.06209 2.08853 2.12996 2.06459 2.11691 2.08642 2.07983 2.11565 2.08378 2.08371 2.11910 2.07385 2.09001 2.11724 2.08472 2.08113 2.02756 2.16503 2.09057 2.09021 2.12106 2.07191 2.08990 2.12267 2.07062 2.08616 2.08223 2.11475 2.08497 2.08341 2.11479 2.01258 2.17869 2.09190 2.01160 2.17758 2.09400 2.09495 2.09291 2.09528 2.08957 2.10950 2.08384 2.10160 2.08370 2.09783 2.10688 2.07980 2.09646 2.08271 2.09957 2.10090 1.94333 1.94340 1.83499 1.91178 1.91452 1.91445 1.94334 1.83508 1.94302 1.91436 1.91212 1.91453 1.35445 -2.71617 -0.72120 2.81033 -0.33939 3.13527 -0.00003 1.06779 -1.07134 3.13984 -3.13862 0.00727 -1.06727 -3.13919 1.07204 -2.76889 0.40340 1.37913 -1.73177 -0.75512 2.41717 1.44785 -1.67808 -2.62747 0.52979 -0.48428 2.67298 -3.11208 0.02136 0.00056 3.13400 3.10882 -0.05587 -0.00206 3.11643 -3.13088 0.00177 -0.00437 3.12828 3.12602 -0.02990 -0.00011 3.12715 0.00191 -3.13732 -3.13156 0.01240 0.00598 -3.13740 -3.12666 0.01314 0.00108 3.13229 -3.11721 0.01401 0.00289 3.13919 -3.12440 0.01190 3.13019 -0.02159 -0.00364 3.12776 -3.14127 -0.02527 -0.00808 3.10793 -3.13854 -0.00291 0.00075 3.13638 -3.14060 -0.00308 0.00272 3.14024 3.13647 0.00144 0.00546 -3.12958 3.13582 -0.00129 -0.00037 -3.13748 0.01165 -3.14093 -3.11974 0.01086 0.01199 -3.14063 -3.10439 0.02617 -0.00780 3.13426 -3.13831 0.00376 -0.00406 3.13706 -3.13452 0.00660 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00009 0.00009 0.00004 0.00007 0.00002 0.00004 0.00018 0.00011 -0.00005 -0.00012 -0.00015 -0.00011 0.00010 0.00013 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00006 0.00002 0.00001 0.00009 -0.00005 0.00004 -0.00008 0.00000 0.00011 0.00006 0.00003 -0.00002 -0.00006 0.00000 -0.00014 -0.00009 -0.00014 -0.00023 -0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00001 -0.00005 -0.00005 0.00008 0.00006 0.00000 -0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00010 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00004 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00030 -0.00027 -0.00027 0.00060 0.00076 -0.00007 -0.00011 0.00009 0.00014 0.00012 -0.00004 -0.00006 0.00010 0.00009 0.00006 0.00038 0.00041 0.00030 0.00033 0.00039 0.00042 0.00071 0.00069 0.00071 0.00069 0.00062 0.00061 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00013 0.00000 -0.00010 0.00000 0.00003 0.00002 0.00004 -0.00003 -0.00005 -0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00011 0.00010 0.00003 0.00003 0.00005 0.00005 0.00008 0.00000 -0.00007 -0.00015 -0.00007 -0.00005 0.00009 0.00011 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00006 0.00010 -0.00003 0.00004 -0.00004 0.00002 0.00009 0.00004 0.00005 0.00000 -0.00006 -0.00002 -0.00013 -0.00008 3.65038 3.47829 2.65289 2.76789 2.65167 2.76772 2.88660 2.88088 2.09047 2.68945 2.66787 2.68773 2.67188 2.65508 2.07301 2.65268 2.07239 2.67330 2.07057 2.67116 2.06952 2.68165 2.67619 2.68099 2.06788 2.68130 2.06761 2.67550 2.06775 2.67624 2.06773 2.66746 2.07110 2.67269 2.06742 2.67475 2.07099 2.67036 2.07113 2.07000 2.09299 2.09289 2.07840 2.09292 2.07843 2.09282 1.80336 2.04961 2.05074 1.98861 1.85226 1.80599 1.99645 1.91274 1.89627 2.06126 2.15943 2.06210 2.08856 2.12994 2.06458 2.11689 2.08641 2.07986 2.11565 2.08383 2.08367 2.11910 2.07389 2.08997 2.11724 2.08471 2.08114 2.02756 2.16513 2.09047 2.09024 2.12107 2.07187 2.08994 2.12265 2.07060 2.08616 2.08221 2.11477 2.08499 2.08339 2.11480 2.01257 2.17872 2.09187 2.01165 2.17757 2.09396 2.09501 2.09288 2.09525 2.08961 2.10948 2.08381 2.10161 2.08366 2.09786 2.10691 2.07977 2.09646 2.08267 2.09960 2.10092 1.94332 1.94337 1.83500 1.91176 1.91453 1.91447 1.94331 1.83508 1.94301 1.91439 1.91210 1.91455 1.35415 -2.71644 -0.72147 2.81093 -0.33863 3.13520 -0.00014 1.06788 -1.07121 3.13996 -3.13866 0.00721 -1.06716 -3.13911 1.07210 -2.76852 0.40380 1.37943 -1.73144 -0.75473 2.41759 1.44855 -1.67739 -2.62676 0.53049 -0.48366 2.67359 -3.11205 0.02139 0.00056 3.13400 3.10879 -0.05600 -0.00207 3.11634 -3.13088 0.00179 -0.00435 3.12831 3.12600 -0.02995 -0.00015 3.12709 0.00190 -3.13731 -3.13157 0.01241 0.00600 -3.13738 -3.12667 0.01314 0.00109 3.13230 -3.11710 0.01411 0.00292 3.13921 -3.12434 0.01194 3.13027 -0.02159 -0.00371 3.12761 -3.14134 -0.02532 -0.00798 3.10804 -3.13856 -0.00289 0.00072 3.13639 -3.14065 -0.00311 0.00268 3.14021 3.13649 0.00142 0.00547 -3.12959 3.13584 -0.00129 -0.00035 -3.13747 0.01163 -3.14092 -3.11968 0.01096 0.01196 -3.14059 -3.10443 0.02620 -0.00771 3.13431 -3.13826 0.00376 -0.00413 3.13704 -3.13465 0.00652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.002407 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896889e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 4 11 16 23 17 24 5 6 25 7 9 8 10 12 26 13 27 14 28 15 29 18 19 16 30 17 31 16 32 17 33 20 34 21 35 22 36 22 37 38 39 40 41 42 43 44 1.9318 1.8408 1.4039 1.4647 1.4032 1.4646 1.5275 1.5245 1.1062 1.4232 1.4118 1.4223 1.4139 1.405 1.097 1.4037 1.0967 1.4146 1.0957 1.4135 1.0951 1.419 1.4162 1.4187 1.0943 1.4189 1.0941 1.4158 1.0942 1.4162 1.0942 1.4116 1.096 1.4144 1.094 1.4154 1.0959 1.4131 1.096 1.0954 1.1076 1.1075 1.0998 1.1075 1.0999 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 16 17 1 1 1 5 5 6 4 4 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 18 7 7 16 8 8 17 9 9 16 10 10 17 2 2 12 3 3 13 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 23 24 5 6 25 6 25 25 7 9 9 8 10 10 12 26 26 13 27 27 14 28 28 15 29 29 18 19 19 16 30 30 17 31 31 16 32 32 17 33 33 12 14 14 13 15 15 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 103.3306 117.4336 117.5016 113.9417 106.1217 103.4724 114.3879 109.5939 108.6513 118.0997 123.7288 118.1491 119.6642 122.0376 118.2923 121.2899 119.5428 119.1657 121.218 119.392 119.388 121.4156 118.8227 119.7485 121.309 119.4458 119.2402 116.1709 124.0468 119.7806 119.7602 121.5278 118.7118 119.7426 121.6198 118.6375 119.5279 119.3031 121.1663 119.46 119.3706 121.1687 115.3124 124.8296 119.857 115.2563 124.766 119.9772 120.0317 119.9151 120.0506 119.7236 120.8653 119.3951 120.4127 119.3875 120.1968 120.7152 119.1637 120.1181 119.3307 120.2966 120.3726 111.3444 111.3483 105.1372 109.5368 109.6938 109.6898 111.3451 105.1422 111.3269 109.6849 109.5561 109.6944 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 23 23 16 16 16 24 24 17 17 17 1 1 6 6 25 25 1 1 5 5 25 25 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 1 1 19 19 1 1 18 18 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 11 11 35 35 18 18 36 36 19 19 37 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 11 11 16 16 23 23 23 17 17 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 6 25 18 19 12 14 39 40 41 13 15 42 43 44 7 9 7 9 7 9 8 10 8 10 8 10 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 20 34 20 34 21 35 21 35 2 14 2 14 3 15 3 15 2 12 2 12 3 13 3 13 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 77.6041 -155.6249 -41.3217 161.0199 -19.4455 179.6377 -0.0017 61.1797 -61.3834 179.8995 -179.8296 0.4164 -61.1499 -179.8624 61.4232 -158.6459 23.1129 79.0181 -99.2231 -43.2652 138.4936 82.9555 -96.1468 -150.5427 30.3549 -27.7472 153.1505 -178.3088 1.2238 0.0322 179.5648 178.1221 -3.2012 -0.1182 178.5584 -179.3862 0.1012 -0.2504 179.237 179.1078 -1.7133 -0.0063 179.1725 0.1092 -179.7551 -179.4251 0.7106 0.3427 -179.7596 -179.1447 0.753 0.0616 179.4671 -178.603 0.8025 0.1658 179.8621 -179.0147 0.6816 179.3469 -1.2369 -0.2088 179.2074 -179.9816 -1.4477 -0.4628 178.0711 -179.8253 -0.1666 0.0428 179.7015 -179.9434 -0.1767 0.1559 179.9226 179.7067 0.0826 0.3126 -179.3115 179.6693 -0.0739 -0.0214 -179.7645 0.6677 -179.9623 -178.7477 0.6223 0.687 -179.9448 -177.8686 1.4997 -0.4468 179.5801 -179.8117 0.2152 -0.2327 179.7404 -179.595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 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0.74379 0.53057 0.83527 0.89760 0.92890 0.22309 0.11021 0.14393 1.17426 0.81407 0.74415 0.51788 0.92670 0.90728 0.82918 0.07519 0.13567 0.27813 1.17444 0.81398 0.77791 0.30505 0.80251 0.77834 0.96820 0.14391 0.02155 -0.10206 1.17444 0.81398 0.77891 0.30062 0.76834 0.95032 0.82964 -0.03900 -0.05766 0.14949 1.17438 0.81403 0.75547 0.51913 0.92527 0.92161 0.77607 0.12575 0.07216 0.21909 1.17436 0.81399 0.75634 0.51205 0.89546 0.95265 0.78058 -0.08682 0.19039 0.19757 1.17440 0.81414 0.75762 0.50009 0.90339 0.94226 0.77296 -0.02087 0.15103 0.21745 1.17439 0.81410 0.75629 0.51396 0.91846 0.92918 0.77171 0.11422 0.03033 0.22714 1.17439 0.81416 0.75594 0.51426 0.92301 0.91883 0.77947 0.13436 -0.00897 0.23552 1.17432 0.81428 0.75151 0.68057 0.96398 0.92488 0.76399 0.18915 0.19090 0.08708 1.17432 0.81428 0.75153 0.67963 0.87818 0.83664 0.93815 0.17526 0.12518 0.16751 0.50435 0.19016 0.51886 0.23800 0.51732 0.23043 0.51375 0.21582 0.51664 0.22829 0.51432 0.22855 0.51463 0.22975 0.51930 0.23295 0.51985 0.23524 0.51626 0.22541 0.51466 0.21773 0.51940 0.24858 0.51931 0.24679 0.51935 0.24921 0.51722 0.26021 0.51701 0.25939 0.51419 0.24082 0.51716 0.26037 0.51436 0.24204 0.51707 0.26001 0.1006 2.6702 1.0251 2.8620 -129.3084 -134.2782 -144.0863 5.2566 3.5057 14.2522 6.5825 1.6128 -8.1953 5.2566 3.5057 14.2522 89.9489 20.2615 -23.6456 -34.6275 57.1651 19.7955 -1.7036 41.0721 22.4468 -21.4111 -7379.1746 -4709.5532 -687.6502 401.7386 145.6497 -26.2677 -39.0021 -148.9255 -313.6244 -2133.5525 -1543.9213 -927.2548 46.6006 -138.1563 -59.4737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.878393 0.000000 6.551875 9.716889 0.000000 1.931775 5.772825 5.767871 0.000000 2.908613 4.249041 6.590884 1.527525 0.000000 2.773335 6.515068 4.244792 1.524504 2.565260 0.000000 4.208700 3.684097 6.951426 2.531148 1.423192 3.291463 0.000000 3.471773 7.799069 3.681764 2.548199 3.825180 1.422304 4.358509 0.000000 3.203725 3.765105 7.344698 2.592560 1.411787 3.532437 2.431956 4.899464 0.000000 3.641189 6.280757 3.762717 2.570992 2.989125 1.413877 3.647239 2.434804 3.585394 0.000000 1.840751 7.111202 8.190775 2.959711 3.597326 4.225835 4.650398 4.774127 3.860243 5.263325 0.000000 5.343306 2.384666 7.958073 3.839559 2.465083 4.560340 1.405021 5.693750 2.819296 4.633215 5.663077 0.000000 4.670341 8.707157 2.383549 3.848581 4.982990 2.462313 5.421966 1.403727 5.971602 2.820343 6.101502 6.664779 0.000000 4.595444 2.499142 8.312088 3.888602 2.465029 4.745855 2.820975 6.128744 1.414641 4.589842 5.037105 2.452992 7.129760 0.000000 4.804403 7.375809 2.498191 3.872250 4.378519 2.464596 4.874288 2.822907 4.950365 1.413531 6.501422 5.787704 2.454970 5.857370 0.000000 5.503502 1.403859 8.589516 4.374350 2.848430 5.165616 2.442469 6.462891 2.445390 5.037117 5.829634 1.418706 7.430460 1.415809 6.229191 0.000000 5.230265 8.522636 1.403223 4.369075 5.208468 2.844873 5.640342 2.441296 5.994472 2.443914 6.857597 6.707794 1.418893 7.016489 1.416187 7.332062 0.000000 2.776007 8.388001 9.043010 4.261794 4.990644 5.362674 6.069275 5.722856 5.124142 6.393770 1.419049 7.058354 6.963148 6.265346 7.534433 7.146971 7.782163 0.000000 2.883188 6.409430 8.830245 3.198578 3.409249 4.667245 4.111609 5.295015 3.773111 5.718294 1.416152 4.969805 6.690887 4.698520 7.041734 5.227029 7.457766 2.452639 0.000000 4.109548 8.972712 10.352944 5.380952 5.954399 6.593883 6.871578 6.918298 6.069351 7.675620 2.451782 7.750842 8.195733 7.050774 8.855765 7.834369 9.085311 1.411569 2.828898 0.000000 4.182280 7.173612 10.165713 4.587417 4.716799 6.042509 5.232871 6.565696 4.992747 7.125649 2.447868 5.924507 7.962264 5.718121 8.442168 6.148119 8.807845 2.822245 1.414351 2.441255 0.000000 4.676330 8.437063 10.868382 5.521434 5.850241 6.889473 6.525833 7.289698 6.023745 7.999890 2.838342 7.267590 8.645247 6.823202 9.264340 7.406325 9.549459 2.453320 2.457406 1.415420 1.413084 0.000000 7.469037 1.464686 10.581660 6.661880 5.151647 7.423317 4.892782 8.782830 4.304253 7.074377 7.692435 3.725536 9.678628 2.890577 8.155121 2.451694 9.401421 8.854443 7.090276 9.410964 7.791167 8.936116 0.000000 7.431077 9.909538 1.464596 6.650681 7.245759 5.149231 7.584375 4.891794 7.812050 4.302824 9.159354 8.411672 3.725236 8.623464 2.890283 8.900725 2.451959 10.046416 9.795701 11.394280 11.173609 11.915229 10.662686 0.000000 2.439515 6.202556 6.182621 1.106229 2.165739 2.150938 2.712132 2.645931 3.390110 3.418292 2.881645 4.082062 4.031611 4.572431 4.588395 4.846675 4.829271 4.154693 2.865353 5.105256 4.124556 5.099989 7.212260 7.214538 0.000000 4.556733 4.547364 6.672744 2.712310 2.183678 3.257323 1.096987 4.013651 3.428385 3.818379 4.956916 2.163265 5.037810 3.917918 4.892661 3.432726 5.415963 6.350509 4.391688 7.120670 5.452644 6.744573 5.852789 7.431492 2.536667 0.000000 3.469968 8.230577 4.547157 2.740014 4.148672 2.180973 4.639654 1.096660 5.304955 3.429616 4.416911 6.033652 2.164246 6.571370 3.919509 6.878628 3.432958 5.260690 4.897326 6.344274 6.040823 6.688456 9.256366 5.853165 2.422746 4.178107 0.000000 2.719803 4.667232 7.402075 2.806109 2.164533 3.684569 3.424071 5.005952 1.095695 3.728542 3.518859 3.914798 6.052730 2.177148 5.045920 3.438105 6.070815 4.605819 3.780846 5.643830 5.003125 5.820520 4.964992 7.861763 3.703287 4.332878 5.404430 0.000000 3.783384 5.435838 4.659806 2.781851 2.656029 2.172732 3.361551 3.429921 2.883175 1.095142 5.328710 4.096254 3.915395 3.714703 2.170191 4.246499 3.433053 6.508647 5.689825 7.756221 7.088671 8.015397 6.111320 4.956498 3.770417 3.823206 4.338138 3.069491 0.000000 6.327315 2.563359 8.457240 4.716923 3.463617 5.334691 2.186191 6.338811 3.913405 5.405479 6.565286 1.094269 7.235518 3.435709 6.436979 2.168354 7.281532 7.958923 5.753805 8.570923 6.586527 7.973599 4.024748 8.891576 4.805058 2.511982 6.642806 5.008874 4.942425 0.000000 5.438247 9.711358 2.560672 4.733162 5.949939 3.461618 6.328099 2.185864 6.993444 3.914263 6.742293 7.597421 1.094126 8.171691 3.436595 8.436874 2.167589 7.484092 7.349450 8.661319 8.539862 9.142397 10.723115 4.022153 4.740529 5.828788 2.515655 7.061076 5.009260 8.106974 0.000000 5.150849 2.792260 9.019639 4.761748 3.446185 5.589384 3.914988 6.994038 2.171098 5.319867 5.557890 3.452775 7.956808 1.094203 6.529379 2.192092 7.758147 6.647631 5.309125 7.392840 6.231942 7.218651 2.589765 9.227325 5.506903 5.011963 7.463675 2.493890 4.360620 4.348171 9.015840 0.000000 5.615846 7.477837 2.791058 4.740699 5.006666 3.446873 5.452608 3.916964 5.366595 2.170820 7.345411 6.164293 3.454344 6.091294 1.094187 6.457588 2.192447 8.379534 7.876638 9.714853 9.287483 10.127772 8.145672 2.589116 5.539791 5.579112 5.013571 5.451895 2.485154 6.782057 4.348192 6.650254 0.000000 2.864981 9.061723 8.809906 4.618247 5.500951 5.478532 6.694437 5.740237 5.580463 6.429094 2.183137 7.738073 6.848278 6.797272 7.444115 7.786148 7.628070 1.095969 3.445535 2.177861 3.918119 3.445465 9.473157 9.792007 4.649027 6.979725 5.333852 4.910202 6.605326 8.684891 7.321966 7.120948 8.263731 0.000000 3.064712 5.470298 8.452482 2.723133 2.596081 4.231553 3.085292 4.998488 3.121148 5.201702 2.189067 3.908130 6.387638 3.943493 6.558425 4.280177 7.062990 3.450366 1.094020 3.922442 2.171685 3.441531 6.281885 9.360007 2.399859 3.397240 4.724618 3.427202 5.103807 4.664549 7.118098 4.695468 7.355290 4.358577 0.000000 4.945341 10.004461 11.074807 6.360793 6.996641 7.490626 7.952386 7.730379 7.061063 8.560426 3.441021 8.835824 8.946495 8.043569 9.684091 8.880429 9.856431 2.170666 3.924785 1.095917 3.437738 2.182854 10.378214 12.127965 6.102752 8.194706 7.125895 6.550683 8.668308 9.664128 9.345536 8.317841 10.539412 2.498202 5.018329 0.000000 5.053089 6.948539 10.764536 5.136515 5.041918 6.612574 5.282790 7.165466 5.348847 7.667762 3.436285 5.793477 8.566613 5.859545 9.003543 6.067730 9.399913 3.918205 2.170796 3.437645 1.095992 2.179967 7.614637 11.758828 4.598889 5.460427 6.644470 5.542562 7.581616 6.309076 9.149040 6.398255 9.829967 5.014080 2.485541 4.348843 0.000000 5.771407 9.135014 11.921242 6.570829 6.837082 7.949494 7.414739 8.315764 6.989177 9.072532 3.933739 8.070224 9.670379 7.683935 10.341308 8.198512 10.608377 3.446070 3.450001 2.183492 2.182200 1.095398 9.599399 12.987992 6.094687 7.606675 7.666158 6.818167 9.076898 8.705248 10.128847 8.038199 11.208904 4.350368 4.344123 2.519241 2.516901 0.000000 7.388563 2.133753 10.148989 6.657192 5.203428 7.255743 5.124321 8.649159 4.228874 6.722047 7.843395 4.096259 9.442557 2.875340 7.708348 2.774999 9.026410 8.988696 7.429637 9.673468 8.261140 9.351845 1.107563 10.109375 7.350022 6.124014 9.229306 4.761883 5.688768 4.524960 10.514809 2.383799 7.578931 9.494692 6.661473 10.617406 8.216695 10.088709 0.000000 7.238118 2.133760 11.030920 6.665971 5.201799 7.599896 5.121446 8.962994 4.229041 7.388416 7.259277 4.093653 9.961293 2.878193 8.568702 2.776476 9.788257 8.319931 6.632380 8.769098 7.205578 8.268742 1.107509 11.198016 7.184459 6.122578 9.349860 4.753873 6.444189 4.519949 10.998817 2.383453 8.642345 8.967404 5.934796 9.693377 7.026612 8.873355 1.809330 0.000000 8.537231 2.048483 11.423295 7.654863 6.131704 8.388511 5.715764 9.723563 5.370590 8.014835 8.710941 4.432911 10.588640 3.963073 9.039902 3.328510 10.282739 9.874632 8.029199 10.370668 8.649353 9.815458 1.099842 11.452651 8.152350 6.595824 10.196474 6.061362 7.061333 4.491468 11.622151 3.683617 8.982515 10.526411 7.194270 11.338348 8.374921 10.418884 1.804816 1.804728 0.000000 7.652035 9.304287 2.133653 6.646562 7.033873 5.198186 7.205045 5.122354 7.593723 4.223078 9.341950 7.894835 4.095548 8.257276 2.872303 8.396324 2.775413 10.345254 9.841743 11.668371 11.225635 12.076181 10.081708 1.107525 7.221368 7.058272 6.126346 7.773212 4.740137 8.284962 4.522288 8.876415 2.375198 10.193295 9.294208 12.470637 11.726395 13.142873 9.533353 10.702155 10.803333 0.000000 8.390718 10.963510 2.048484 7.645866 8.299908 6.128636 8.604997 5.713842 8.900950 5.369007 10.103935 9.442266 4.431753 9.719279 3.962705 9.971082 3.328438 10.940242 10.765125 12.283247 12.126436 12.835477 11.730577 1.099858 8.146985 8.387665 6.595601 8.942029 6.052893 9.878154 4.487674 10.326130 3.682993 10.643429 10.353134 12.982728 12.720109 13.900758 11.172159 12.284202 12.500508 1.804700 0.000000 7.203076 9.859893 2.133387 6.648227 7.213047 5.204065 7.720725 5.123003 7.599427 4.232864 9.000419 8.520953 4.094791 8.414426 2.881140 8.845134 2.777046 9.824783 9.735821 11.208062 11.130407 11.810745 10.480300 1.107472 7.339789 7.714751 6.121702 7.519673 4.758506 9.103471 4.518539 8.909081 2.391388 9.495932 9.357889 11.903600 11.774644 12.898437 9.847066 10.969119 11.306156 1.809485 1.804762 0.000000 0.2181233 0.1433963 0.0936696 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= 271 271 272 273 274 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 17766 NPrTT= 89816 LenC2= 14664 LenP2D= 44726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 269 270 271 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1358.97544839346 -1359.09759392825 -0.122145534797 -1359.30637512347 -0.208781195215 -1359.30730042042 -0.000925296949 -1359.33168046543 -0.024380045010 -1359.33329420689 -0.001613741460 -1359.33340447731 -0.000110270420 -1359.33342645599 -0.000021978684 -1359.33351319551 -0.000086739516 -1359.33352122097 -0.000008025464 -1359.33351937443 0.000001846538 -1359.33352165030 -0.000002275869 -1359.33352167533 -0.000000025030 -1359.33352167640 -0.000000001074 -1359.33352167653 -0.000000000129 -1359.33352167663 -0.000000000097 -1359.33352167663 0.000000000002 -1359.33352168 17 1.354660653100e+03 -7.285737534332e+03 2.521064414120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95707101e-02 1.05052929e+00 4.03315481e-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 43 44 16 8 8 6 6 6 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 0.019640705 -0.021110439 0.029885564 -0.005913772 0.009523439 -0.003651314 0.010155868 -0.005638391 -0.000745903 -0.002937676 0.004707906 -0.016632353 0.002178122 0.000765529 -0.007850432 0.003619678 0.004005217 -0.005073270 0.002884430 -0.003495931 -0.005105448 -0.002582563 -0.005068321 -0.004072332 0.004683118 -0.001461754 0.006329367 -0.004992804 0.006949897 0.002124083 -0.003294263 -0.000902547 -0.001792618 0.000266927 0.000355523 0.000695825 -0.002348931 0.000739240 -0.000198754 0.000177772 0.001264294 0.004620853 0.003219138 0.002464742 0.001685874 -0.002514436 0.003494487 -0.013656317 0.002008343 -0.011038483 -0.003808074 -0.001080021 -0.010872132 -0.001057036 -0.007883181 0.010590664 -0.001949243 -0.001843649 -0.009784048 -0.000653193 -0.005918329 0.006905948 -0.002633631 -0.010296910 -0.004186912 -0.003797770 -0.004978076 0.007658322 -0.010108692 0.007232487 -0.011018246 -0.003226400 0.000391474 0.001684476 0.009171085 0.000630791 -0.002446835 -0.002986639 -0.002522838 -0.001286439 -0.000407674 -0.000779303 -0.002336350 -0.000432895 -0.001844881 0.000702034 -0.000450791 -0.002215820 0.003162163 -0.001888787 0.003383334 -0.002426403 -0.000680619 -0.001046185 0.002577663 0.005868457 0.003805603 0.005199815 0.002346816 0.003386629 -0.000277968 0.000627137 0.000420510 0.000548285 0.001118499 -0.000716881 -0.004895199 -0.000817705 -0.003593379 0.003223909 -0.000714058 -0.004506821 -0.001723028 -0.001561896 0.005180956 0.002442034 0.007452542 -0.003999448 -0.002768388 0.007923105 -0.001334339 0.003206986 0.007543638 0.001308580 0.009033073 -0.002119734 0.004617736 0.006263402 0.002993090 -0.000047699 0.005268764 0.007687644 0.029885564 0.006088548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1359.35337996769 -1359.35341295231 -0.000032984628 -1359.35341285590 0.000000096418 -1359.35341311988 -0.000000263987 -1359.35341316245 -0.000000042571 -1359.35341316549 -0.000000003037 -1359.35341316575 -0.000000000261 -1359.35341316578 -0.000000000029 -1359.35341316580 -0.000000000020 -1359.35341317 9 1.353317878965e+03 -7.197520605393e+03 2.477621544612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080538 -18.794007 -18.792684 -9.965948 -9.964275 -9.952587 -9.951226 -9.945335 -9.933386 -9.914336 -9.913498 -9.909001 -9.908140 -9.906413 -9.906090 -9.905723 -9.905585 -9.905227 -9.905017 -9.904380 -9.904339 -9.902431 -9.902168 -9.900788 -7.681585 -5.704951 -5.699774 -5.690962 -0.969308 -0.968081 -0.791041 -0.776328 -0.774299 -0.733601 -0.695764 -0.686309 -0.680477 -0.678046 -0.672491 -0.656852 -0.631020 -0.626071 -0.586053 -0.554906 -0.553567 -0.543659 -0.532277 -0.524588 -0.507805 -0.481980 -0.477080 -0.458626 -0.442710 -0.431424 -0.428836 -0.414184 -0.412825 -0.408978 -0.400412 -0.399786 -0.398607 -0.396693 -0.379200 -0.377825 -0.376174 -0.371398 -0.368078 -0.362942 -0.343163 -0.336614 -0.335157 -0.327052 -0.322320 -0.317639 -0.309147 -0.306739 -0.301557 -0.281892 -0.279010 -0.276117 -0.272929 -0.265370 -0.246231 -0.230169 -0.226630 -0.223253 -0.195328 -0.191051 -0.177952 -0.047427 -0.042723 -0.036335 -0.033477 -0.028692 -0.025881 0.011952 0.040109 0.042610 0.044074 0.087284 0.088536 0.090719 0.094018 0.096595 0.101934 0.104519 0.118000 0.125412 0.135218 0.138045 0.142187 0.144935 0.146870 0.148234 0.152984 0.161348 0.162868 0.166153 0.167113 0.168115 0.169373 0.176181 0.183868 0.190058 0.194599 0.199374 0.206178 0.215493 0.219118 0.229363 0.230202 0.230865 0.243100 0.252431 0.254375 0.267010 0.270496 0.281244 0.281750 0.290315 0.292154 0.295429 0.296198 0.299842 0.305458 0.310538 0.314247 0.324613 0.330917 0.335373 0.337748 0.345321 0.349930 0.352151 0.357288 0.361034 0.366768 0.368372 0.371280 0.375399 0.382311 0.389805 0.390249 0.392963 0.400778 0.403869 0.410436 0.414063 0.415639 0.417810 0.423839 0.425040 0.429859 0.434295 0.436979 0.439654 0.442461 0.450740 0.456794 0.467733 0.474822 0.483538 0.494608 0.499312 0.507016 0.532481 0.533103 0.539963 0.567869 0.573852 0.586289 0.589656 0.598660 0.610015 0.614718 0.620558 0.625333 0.630019 0.646012 0.652093 0.658275 0.659964 0.686167 0.686927 0.717369 0.723525 0.729807 0.750058 0.765658 0.772095 0.786832 0.791050 0.792188 0.805626 0.822231 0.858666 0.860650 0.865430 0.882831 0.914997 0.919452 0.921999 0.935163 0.946517 0.957498 0.970026 0.981435 0.995439 1.011351 1.024379 1.029977 1.039660 1.045913 1.046728 1.056780 1.060674 1.076025 1.079130 1.098721 1.107650 1.118863 1.128174 1.142926 1.173429 1.189799 1.195967 1.199214 1.217374 1.282552 1.291444 1.299755 1.325498 1.362187 1.384222 1.419763 1.481816 1.506368 1.511538 1.787381 1.795091 5.171230 5.210000 5.305066 7.547806 22.282320 22.295651 22.370827 22.510498 22.511602 22.537338 22.551921 22.555426 22.558148 22.578709 22.581164 22.624712 22.643685 22.656998 22.678848 22.706092 22.721166 22.722511 22.781109 22.786122 22.791990 41.558565 41.560027 191.811008 121.095901 29.116480 29.116487 15.957085 15.957075 15.958342 15.958334 15.957127 15.956107 15.954645 15.954718 15.954716 15.954534 15.954557 15.954648 15.954240 15.954128 15.954476 15.956183 15.955258 15.956000 15.954864 15.954369 15.956306 18.392816 17.452447 17.460825 17.472490 2.539663 2.540492 1.498978 1.521121 1.543229 1.637743 1.747812 1.667908 1.603516 1.627252 1.609252 1.654384 1.678707 1.886519 1.745466 1.461404 1.466814 1.468018 1.618675 1.574247 1.468478 1.311481 1.521848 1.106596 1.319623 1.462893 1.391012 1.160936 1.161247 1.382068 1.288033 1.359379 1.243252 1.285727 1.324436 1.217489 1.299460 1.205631 1.398254 1.421249 1.284802 1.247200 1.124335 1.070830 1.507627 1.460692 1.536178 1.558781 1.373967 1.999339 1.972013 1.734683 1.597239 1.700448 1.333461 1.132573 1.142270 1.138674 1.736482 1.685589 1.726306 1.545743 1.454925 1.459954 1.429696 1.536342 1.608072 1.888818 2.256585 1.901666 1.911173 1.341727 1.184132 1.402305 1.341008 1.267966 1.629247 1.575019 1.574708 1.309124 1.214395 1.252274 1.211705 1.319599 1.428977 1.353202 1.387851 1.352453 1.382690 1.321017 1.439795 1.281814 1.434980 1.702555 1.568754 1.546355 1.465103 1.248336 1.422510 1.046125 1.075852 1.089647 1.130528 1.116210 1.324199 1.428072 1.281173 1.383694 1.314147 1.350031 1.520034 1.632475 1.705160 2.006416 1.648782 1.441050 1.515393 1.406199 1.476883 1.595676 1.472599 1.626995 1.645372 1.632181 1.859839 1.966280 1.565266 1.579724 1.498288 1.688814 1.544715 1.519268 1.861177 1.739309 1.946513 1.896226 1.680636 1.674175 1.713770 1.823769 1.752805 1.819580 2.191713 2.201681 1.885491 1.925556 2.058508 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|43 H 1S|2S|44 H 1S|2S 0.74107 1.22729 0.97881 1.00647 1.07707 0.88081 1.79398 1.79971 1.80081 0.21157 0.21088 0.21108 0.64319 0.71336 0.72288 0.45706 0.65452 0.69119 1.13233 0.85936 0.94532 0.90245 1.23548 1.08054 1.11264 0.40888 0.29310 0.29652 1.13233 0.85936 0.94556 0.90144 1.00115 1.20704 1.22057 0.21086 0.38794 0.39843 1.17439 0.81388 0.70148 0.93922 0.88251 0.83413 0.87730 0.13244 0.15944 0.32409 1.17436 0.81393 0.74798 0.40609 0.81764 0.86937 0.90587 0.15112 -0.17903 -0.21653 1.17436 0.81391 0.74808 0.40639 0.87452 0.86679 0.84949 -0.19623 -0.04244 -0.02842 1.17439 0.81403 0.75087 0.55358 0.79619 0.89506 0.92018 0.21984 0.07104 0.18445 1.17440 0.81401 0.75235 0.55910 0.92264 0.85181 0.83418 0.07827 0.19197 0.21489 1.17438 0.81396 0.74925 0.57402 0.78538 0.90777 0.91870 0.18854 0.09453 0.15845 1.17439 0.81394 0.75120 0.57392 0.91944 0.85998 0.83094 0.04685 0.19032 0.20569 1.17446 0.81401 0.74719 0.61617 0.82993 0.90008 0.83241 0.04073 0.03849 0.14232 1.17435 0.81409 0.74876 0.55267 0.80831 0.91507 0.90383 0.20328 0.11895 0.11710 1.17434 0.81409 0.74872 0.54830 0.92504 0.85941 0.84423 0.07275 0.18234 0.18811 1.17431 0.81410 0.74482 0.53850 0.82891 0.89618 0.91238 0.25861 0.05864 0.13855 1.17431 0.81410 0.74513 0.53167 0.91915 0.86541 0.85424 0.04861 0.19715 0.20866 1.17448 0.81402 0.77595 0.33025 0.80655 0.77138 0.94746 0.13998 0.00805 -0.08026 1.17448 0.81402 0.77683 0.32610 0.75759 0.89131 0.87552 -0.03566 0.04469 0.05546 1.17438 0.81411 0.75222 0.53722 0.89756 0.88241 0.83349 0.08054 0.07780 0.23053 1.17436 0.81409 0.75253 0.52961 0.88186 0.91529 0.82330 -0.05113 0.17057 0.14468 1.17443 0.81417 0.75727 0.51338 0.88118 0.90503 0.81374 0.03410 0.16465 0.15458 1.17442 0.81412 0.75487 0.53423 0.88785 0.89365 0.81996 0.09719 0.06740 0.21595 1.17441 0.81420 0.75451 0.52149 0.90280 0.88457 0.81949 0.16491 0.04134 0.16517 1.17435 0.81432 0.74829 0.68720 0.91935 0.94850 0.76717 0.16961 0.21460 0.09488 1.17435 0.81432 0.74832 0.68700 0.89167 0.86626 0.87726 0.18777 0.14326 0.14818 0.50948 0.20247 0.51554 0.24322 0.51570 0.24314 0.51116 0.22530 0.51482 0.23503 0.51153 0.23827 0.51163 0.23808 0.51546 0.24416 0.51564 0.24523 0.51447 0.24314 0.51535 0.22711 0.51590 0.25743 0.51611 0.25731 0.51582 0.25601 0.51177 0.26763 0.51160 0.26592 0.51306 0.24144 0.51173 0.26710 0.51305 0.24179 0.51165 0.26637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O C C C 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 0.178250 -0.266627 -0.264684 -0.838868 0.509206 0.533542 -0.379630 -0.393622 -0.364983 -0.366657 -0.135800 -0.356402 -0.357345 -0.365004 -0.358425 0.312140 0.319672 -0.280261 -0.155155 -0.212528 -0.259645 -0.242882 -0.538280 -0.538374 0.288047 0.241232 0.241161 0.263542 0.250149 0.250195 0.250292 0.240379 0.239131 0.242398 0.257541 0.226669 0.226584 0.228169 0.220598 0.222480 0.245495 0.221165 0.245155 0.221982 0.00000 3.94250399e-02 9.69367215e-01 6.19469507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1002 2.4639 1.5745 2.9257 -128.8662 -140.1173 -140.6054 4.5834 3.8783 10.4481 7.6634 -3.5877 -4.0758 4.5834 3.8783 10.4481 89.6752 29.3263 -23.1790 -52.5442 54.1512 39.8659 -4.2228 36.0498 44.5938 -14.2094 -7582.4122 -5183.4586 -838.4521 234.2545 444.1203 -194.7863 -121.5137 25.1835 -255.1995 -2145.7760 -1560.5304 -963.4090 63.2332 -176.4634 -130.5672 0 -1359.3534132 3.756E-9 1.312E-5 5.6975766,-2.6673562,-3.0302204,3.4076763,2.8833912,7.7678824 C01 [X(C21H20O2S1)] 0.039425 0.9693672 0.6194695 @ -0.000018702 0.000015000 -0.000016814 0.000008387 -0.000000882 -0.000018535 -0.000009735 -0.000010614 -0.000002589 -0.000022832 -0.000052533 0.000042558 -0.000007982 0.000007531 -0.000015931 0.000002928 -0.000006734 -0.000017463 -0.000007240 0.000007122 -0.000007891 -0.000020600 0.000011457 0.000005694 0.000018377 -0.000011527 -0.000004033 0.000017649 0.000007196 0.000016949 0.000063231 0.000032698 0.000027303 0.000009979 -0.000021266 -0.000000211 0.000001892 0.000011922 0.000016068 0.000000004 0.000003007 -0.000002822 -0.000021118 0.000001524 0.000001609 -0.000009789 0.000010332 -0.000002817 0.000023495 -0.000020720 -0.000017669 -0.000028045 -0.000004220 -0.000002552 -0.000036448 -0.000012274 -0.000013634 0.000004165 0.000002789 0.000001007 0.000020169 0.000012131 0.000008828 -0.000011550 -0.000012312 0.000005489 -0.000006323 0.000016130 -0.000001998 0.000010885 0.000004482 0.000005186 0.000006192 0.000004870 -0.000003378 0.000000542 -0.000004759 -0.000002210 0.000004251 -0.000006691 0.000000192 -0.000007884 0.000001618 0.000001512 -0.000000626 0.000001843 -0.000003241 -0.000000182 0.000002357 -0.000006290 0.000001448 -0.000006004 0.000000275 0.000002512 0.000000916 -0.000000608 0.000000405 0.000004151 0.000004795 0.000006033 -0.000002373 0.000004686 0.000008203 0.000008441 -0.000004159 0.000002347 0.000000010 0.000009649 0.000002190 0.000000349 -0.000002359 -0.000001335 0.000001449 0.000004539 0.000001913 0.000001888 -0.000003376 0.000000132 -0.000000521 -0.000004502 0.000000821 0.000001234 -0.000007213 -0.000003178 0.000001069 0.000000563 -0.000001511 -0.000001095 0.000000978 -0.000003069 0.000001010 0.000004416 316.2884999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000292262 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2884999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1947.inp" -scrdir="/scratch/" chk=000292262-Freq.chk nprocshared=4 mem=3GB #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 000292262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000048 0.094129 0.026071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.705759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.2277269653 288 668 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.878393 0.000000 6.551875 9.716890 0.000000 1.931774 5.772826 5.767871 0.000000 2.908612 4.249042 6.590885 1.527525 0.000000 2.773335 6.515069 4.244792 1.524503 2.565260 0.000000 4.208701 3.684097 6.951427 2.531149 1.423192 3.291464 0.000000 3.471774 7.799069 3.681764 2.548199 3.825180 1.422304 4.358510 0.000000 3.203725 3.765104 7.344698 2.592560 1.411787 3.532437 2.431956 4.899465 0.000000 3.641188 6.280757 3.762718 2.570991 2.989125 1.413877 3.647240 2.434804 3.585393 0.000000 1.840752 7.111202 8.190776 2.959712 3.597326 4.225835 4.650399 4.774128 3.860243 5.263325 0.000000 5.343306 2.384667 7.958073 3.839559 2.465083 4.560340 1.405020 5.693750 2.819296 4.633215 5.663077 0.000000 4.670341 8.707157 2.383549 3.848580 4.982990 2.462313 5.421966 1.403727 5.971602 2.820343 6.101502 6.664779 0.000000 4.595444 2.499143 8.312088 3.888602 2.465029 4.745855 2.820975 6.128744 1.414640 4.589842 5.037105 2.452992 7.129760 0.000000 4.804403 7.375809 2.498192 3.872250 4.378520 2.464596 4.874289 2.822906 4.950365 1.413531 6.501423 5.787704 2.454970 5.857370 0.000000 5.503502 1.403858 8.589517 4.374350 2.848431 5.165617 2.442470 6.462892 2.445390 5.037117 5.829635 1.418707 7.430461 1.415809 6.229191 0.000000 5.230265 8.522636 1.403224 4.369074 5.208468 2.844873 5.640343 2.441296 5.994471 2.443914 6.857598 6.707794 1.418893 7.016489 1.416187 7.332062 0.000000 2.776007 8.388002 9.043010 4.261794 4.990644 5.362673 6.069276 5.722857 5.124143 6.393769 1.419049 7.058354 6.963147 6.265346 7.534433 7.146971 7.782163 0.000000 2.883188 6.409431 8.830245 3.198578 3.409248 4.667244 4.111609 5.295016 3.773111 5.718293 1.416152 4.969805 6.690886 4.698519 7.041734 5.227029 7.457766 2.452639 0.000000 4.109549 8.972712 10.352944 5.380953 5.954399 6.593883 6.871579 6.918299 6.069352 7.675620 2.451782 7.750842 8.195734 7.050773 8.855765 7.834370 9.085311 1.411569 2.828899 0.000000 4.182280 7.173612 10.165714 4.587417 4.716798 6.042508 5.232871 6.565697 4.992747 7.125649 2.447868 5.924507 7.962264 5.718120 8.442168 6.148119 8.807845 2.822246 1.414352 2.441256 0.000000 4.676330 8.437063 10.868382 5.521434 5.850240 6.889472 6.525833 7.289698 6.023746 7.999889 2.838341 7.267590 8.645246 6.823201 9.264340 7.406326 9.549459 2.453320 2.457406 1.415419 1.413085 0.000000 7.469037 1.464686 10.581661 6.661881 5.151647 7.423318 4.892782 8.782830 4.304254 7.074378 7.692436 3.725537 9.678628 2.890578 8.155122 2.451694 9.401422 8.854444 7.090277 9.410965 7.791167 8.936117 0.000000 7.431077 9.909538 1.464596 6.650680 7.245759 5.149231 7.584375 4.891793 7.812049 4.302824 9.159354 8.411671 3.725236 8.623464 2.890283 8.900725 2.451959 10.046416 9.795701 11.394280 11.173608 11.915229 10.662686 0.000000 2.439515 6.202556 6.182622 1.106230 2.165739 2.150938 2.712132 2.645931 3.390110 3.418293 2.881646 4.082062 4.031611 4.572431 4.588395 4.846676 4.829271 4.154693 2.865352 5.105256 4.124555 5.099988 7.212260 7.214538 0.000000 4.556733 4.547365 6.672743 2.712310 2.183678 3.257322 1.096987 4.013651 3.428385 3.818379 4.956917 2.163265 5.037810 3.917918 4.892661 3.432727 5.415962 6.350509 4.391688 7.120671 5.452644 6.744573 5.852789 7.431491 2.536667 0.000000 3.469968 8.230577 4.547158 2.740014 4.148672 2.180972 4.639654 1.096661 5.304955 3.429616 4.416912 6.033652 2.164246 6.571370 3.919509 6.878628 3.432959 5.260689 4.897326 6.344274 6.040823 6.688456 9.256366 5.853165 2.422746 4.178106 0.000000 2.719803 4.667232 7.402076 2.806109 2.164533 3.684569 3.424071 5.005953 1.095695 3.728542 3.518859 3.914798 6.052731 2.177147 5.045921 3.438105 6.070816 4.605819 3.780846 5.643830 5.003124 5.820520 4.964992 7.861764 3.703287 4.332878 5.404430 0.000000 3.783383 5.435838 4.659807 2.781850 2.656030 2.172733 3.361551 3.429921 2.883174 1.095142 5.328710 4.096254 3.915395 3.714703 2.170192 4.246499 3.433054 6.508647 5.689824 7.756221 7.088671 8.015396 6.111321 4.956498 3.770417 3.823206 4.338139 3.069491 0.000000 6.327315 2.563359 8.457240 4.716924 3.463617 5.334691 2.186190 6.338811 3.913404 5.405479 6.565287 1.094269 7.235518 3.435709 6.436979 2.168353 7.281531 7.958924 5.753805 8.570923 6.586527 7.973599 4.024748 8.891576 4.805058 2.511983 6.642806 5.008874 4.942425 0.000000 5.438248 9.711359 2.560673 4.733162 5.949940 3.461619 6.328100 2.185864 6.993445 3.914264 6.742294 7.597422 1.094127 8.171692 3.436596 8.436875 2.167589 7.484092 7.349450 8.661319 8.539863 9.142397 10.723116 4.022153 4.740529 5.828788 2.515656 7.061077 5.009261 8.106974 0.000000 5.150849 2.792260 9.019639 4.761748 3.446185 5.589384 3.914988 6.994039 2.171098 5.319866 5.557890 3.452775 7.956808 1.094203 6.529379 2.192093 7.758147 6.647632 5.309125 7.392840 6.231943 7.218651 2.589766 9.227324 5.506903 5.011963 7.463675 2.493890 4.360619 4.348171 9.015841 0.000000 5.615846 7.477838 2.791058 4.740698 5.006666 3.446874 5.452608 3.916964 5.366595 2.170821 7.345412 6.164293 3.454344 6.091294 1.094187 6.457589 2.192447 8.379534 7.876638 9.714854 9.287483 10.127772 8.145673 2.589116 5.539791 5.579111 5.013572 5.451896 2.485155 6.782057 4.348193 6.650254 0.000000 2.864982 9.061723 8.809907 4.618248 5.500951 5.478532 6.694438 5.740238 5.580464 6.429094 2.183137 7.738073 6.848278 6.797272 7.444116 7.786149 7.628071 1.095969 3.445535 2.177861 3.918119 3.445464 9.473158 9.792007 4.649027 6.979725 5.333853 4.910202 6.605326 8.684891 7.321966 7.120948 8.263732 0.000000 3.064712 5.470298 8.452482 2.723133 2.596079 4.231552 3.085292 4.998489 3.121147 5.201701 2.189067 3.908129 6.387638 3.943492 6.558424 4.280177 7.062989 3.450367 1.094021 3.922443 2.171685 3.441531 6.281885 9.360007 2.399859 3.397239 4.724618 3.427202 5.103806 4.664549 7.118098 4.695468 7.355290 4.358577 0.000000 4.945341 10.004461 11.074807 6.360793 6.996640 7.490625 7.952386 7.730379 7.061064 8.560425 3.441020 8.835824 8.946494 8.043568 9.684091 8.880429 9.856431 2.170666 3.924785 1.095917 3.437739 2.182854 10.378214 12.127964 6.102751 8.194706 7.125894 6.550682 8.668307 9.664128 9.345535 8.317841 10.539412 2.498201 5.018329 0.000000 5.053089 6.948539 10.764536 5.136515 5.041917 6.612573 5.282790 7.165466 5.348847 7.667761 3.436285 5.793476 8.566612 5.859545 9.003542 6.067730 9.399912 3.918205 2.170796 3.437646 1.095992 2.179968 7.614637 11.758828 4.598888 5.460427 6.644470 5.542562 7.581615 6.309076 9.149040 6.398255 9.829966 5.014081 2.485541 4.348843 0.000000 5.771407 9.135014 11.921242 6.570829 6.837081 7.949493 7.414739 8.315764 6.989177 9.072532 3.933738 8.070224 9.670378 7.683934 10.341308 8.198513 10.608376 3.446070 3.450001 2.183492 2.182200 1.095398 9.599400 12.987991 6.094687 7.606675 7.666158 6.818167 9.076898 8.705249 10.128847 8.038199 11.208904 4.350368 4.344123 2.519241 2.516902 0.000000 7.388563 2.133752 10.148990 6.657192 5.203429 7.255743 5.124321 8.649160 4.228874 6.722047 7.843395 4.096260 9.442557 2.875341 7.708349 2.774999 9.026411 8.988696 7.429638 9.673468 8.261140 9.351845 1.107563 10.109375 7.350023 6.124014 9.229306 4.761883 5.688768 4.524960 10.514810 2.383800 7.578931 9.494692 6.661473 10.617406 8.216695 10.088709 0.000000 7.238117 2.133759 11.030920 6.665971 5.201798 7.599896 5.121445 8.962994 4.229041 7.388416 7.259277 4.093653 9.961293 2.878193 8.568702 2.776476 9.788257 8.319931 6.632380 8.769098 7.205578 8.268742 1.107509 11.198015 7.184459 6.122578 9.349860 4.753872 6.444188 4.519948 10.998817 2.383453 8.642345 8.967404 5.934795 9.693377 7.026611 8.873355 1.809331 0.000000 8.537231 2.048482 11.423295 7.654863 6.131704 8.388511 5.715764 9.723563 5.370590 8.014834 8.710941 4.432910 10.588640 3.963073 9.039902 3.328509 10.282739 9.874632 8.029199 10.370668 8.649353 9.815458 1.099842 11.452650 8.152350 6.595824 10.196473 6.061362 7.061333 4.491468 11.622152 3.683617 8.982515 10.526411 7.194269 11.338348 8.374921 10.418884 1.804816 1.804728 0.000000 7.652035 9.304288 2.133652 6.646562 7.033873 5.198187 7.205045 5.122353 7.593722 4.223079 9.341950 7.894835 4.095548 8.257276 2.872303 8.396324 2.775413 10.345254 9.841743 11.668371 11.225635 12.076181 10.081709 1.107525 7.221368 7.058271 6.126346 7.773212 4.740138 8.284962 4.522288 8.876415 2.375198 10.193296 9.294207 12.470637 11.726395 13.142873 9.533353 10.702155 10.803333 0.000000 8.390718 10.963510 2.048484 7.645866 8.299909 6.128637 8.604998 5.713842 8.900950 5.369008 10.103936 9.442266 4.431754 9.719279 3.962705 9.971083 3.328439 10.940243 10.765125 12.283248 12.126437 12.835477 11.730577 1.099859 8.146986 8.387664 6.595602 8.942029 6.052893 9.878154 4.487674 10.326130 3.682993 10.643430 10.353134 12.982728 12.720109 13.900758 11.172159 12.284202 12.500508 1.804699 0.000000 7.203077 9.859893 2.133387 6.648226 7.213047 5.204066 7.720726 5.123002 7.599427 4.232865 9.000420 8.520953 4.094791 8.414426 2.881140 8.845135 2.777046 9.824783 9.735821 11.208063 11.130408 11.810746 10.480301 1.107472 7.339789 7.714751 6.121702 7.519674 4.758506 9.103471 4.518540 8.909081 2.391389 9.495933 9.357889 11.903600 11.774644 12.898437 9.847067 10.969120 11.306156 1.809484 1.804761 0.000000 C21H20O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,7,9,8,10,12,14,13,15,5,6,16,17,11,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44SOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s2s12s14;s3s13s15;s11;s11;s18;s19;s20s21;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181233 0.1433962 0.0936696 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= 17766 NPrTT= 89816 LenC2= 14664 LenP2D= 44726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 270 270 271 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1359.00128487347 -1359.10284756821 -0.101562694739 -1359.32050522155 -0.217657653341 -1359.32579329816 -0.005288076611 -1359.35104894397 -0.025255645806 -1359.35316207258 -0.002113128609 -1359.35326358737 -0.000101514797 -1359.35329712086 -0.000033533481 -1359.35336483127 -0.000067710410 -1359.35337206627 -0.000007235003 -1359.35336969908 0.000002367190 -1359.35337267497 -0.000002975896 -1359.35337274650 -0.000000071521 -1359.35337274740 -0.000000000901 -1359.35337274763 -0.000000000236 -1359.35337274769 -0.000000000055 -1359.35337275 16 1.353318232519e+03 -7.197520769184e+03 2.477621436952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.14D+02 8.98D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.23D+02 1.61D+00. 132 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.06D-01 5.61D-02. 132 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.74D-04 1.16D-03. 99 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.33D-08 2.23D-05. 16 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.79D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 3.02D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.869 -11.738 276.807 7.818 -0.570 180.079 545.480 -6.119 491.292 20.160 8.949 382.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6765.700S 2018-04-10T06:48:12.000+02:00 -88.08053 -18.79400 -18.79269 -9.96595 -9.96428 -9.95259 -9.95123 -9.94533 -9.93339 -9.91433 -9.91350 -9.90901 -9.90813 -9.90642 -9.90610 -9.90571 -9.90559 -9.90524 -9.90501 -9.90437 -9.90433 -9.90242 -9.90217 -9.90078 -7.68158 -5.70495 -5.69977 -5.69096 -0.96931 -0.96809 -0.79104 -0.77632 -0.77430 -0.73360 -0.69576 -0.68631 -0.68048 -0.67805 -0.67249 -0.65685 -0.63102 -0.62607 -0.58605 -0.55491 -0.55357 -0.54365 -0.53228 -0.52459 -0.50780 -0.48198 -0.47708 -0.45862 -0.44271 -0.43143 -0.42884 -0.41418 -0.41283 -0.40898 -0.40041 -0.39978 -0.39861 -0.39669 -0.37920 -0.37783 -0.37618 -0.37139 -0.36808 -0.36294 -0.34316 -0.33661 -0.33515 -0.32704 -0.32232 -0.31764 -0.30915 -0.30674 -0.30155 -0.28189 -0.27901 -0.27612 -0.27293 -0.26537 -0.24623 -0.23018 -0.22664 -0.22325 -0.19533 -0.19105 -0.17795 -0.04743 -0.04273 -0.03634 -0.03347 -0.02869 -0.02588 0.01196 0.04011 0.04261 0.04407 0.08729 0.08854 0.09072 0.09402 0.09660 0.10194 0.10452 0.11800 0.12541 0.13523 0.13805 0.14219 0.14493 0.14687 0.14824 0.15298 0.16135 0.16287 0.16616 0.16712 0.16812 0.16937 0.17618 0.18387 0.19006 0.19459 0.19936 0.20617 0.21549 0.21912 0.22937 0.23021 0.23087 0.24310 0.25244 0.25438 0.26700 0.27051 0.28128 0.28175 0.29034 0.29217 0.29544 0.29620 0.29984 0.30547 0.31054 0.31426 0.32461 0.33091 0.33535 0.33774 0.34531 0.34993 0.35215 0.35728 0.36104 0.36679 0.36838 0.37132 0.37544 0.38232 0.38981 0.39024 0.39297 0.40078 0.40392 0.41042 0.41408 0.41564 0.41784 0.42385 0.42505 0.42984 0.43431 0.43699 0.43966 0.44247 0.45074 0.45680 0.46776 0.47484 0.48351 0.49459 0.49933 0.50703 0.53249 0.53313 0.53998 0.56788 0.57385 0.58630 0.58967 0.59868 0.61001 0.61470 0.62054 0.62533 0.63003 0.64600 0.65205 0.65825 0.65992 0.68613 0.68691 0.71735 0.72354 0.72981 0.75005 0.76565 0.77210 0.78683 0.79106 0.79218 0.80564 0.82225 0.85867 0.86064 0.86543 0.88282 0.91500 0.91946 0.92201 0.93518 0.94652 0.95749 0.97002 0.98143 0.99543 1.01136 1.02436 1.02997 1.03966 1.04591 1.04672 1.05673 1.06064 1.07602 1.07913 1.09873 1.10764 1.11887 1.12819 1.14293 1.17343 1.18980 1.19597 1.19921 1.21736 1.28255 1.29145 1.29974 1.32550 1.36220 1.38422 1.41977 1.48181 1.50635 1.51154 1.78739 1.79509 5.17123 5.20999 5.30507 7.54781 22.28232 22.29565 22.37082 22.51050 22.51160 22.53734 22.55193 22.55543 22.55814 22.57870 22.58115 22.62471 22.64369 22.65700 22.67886 22.70610 22.72116 22.72251 22.78112 22.78612 22.79198 41.55856 41.56003 191.81101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O C C C 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 0.178314 -0.266659 -0.264675 -0.838462 0.509661 0.533448 -0.379828 -0.393596 -0.365272 -0.366797 -0.135996 -0.356336 -0.357321 -0.365044 -0.358412 0.312182 0.319646 -0.280104 -0.155253 -0.212498 -0.259596 -0.242940 -0.538212 -0.538338 0.287976 0.241253 0.241146 0.263566 0.250174 0.250172 0.250276 0.240348 0.239149 0.242343 0.257486 0.226655 0.226548 0.228189 0.220583 0.222454 0.245488 0.221161 0.245139 0.221983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O C C C C C C C C C C C C C C C C C C C C C 0.178314 -0.266659 -0.264675 -0.550487 0.509661 0.533448 -0.138575 -0.152450 -0.101706 -0.116624 -0.135996 -0.106163 -0.107045 -0.124696 -0.119263 0.312182 0.319646 -0.037761 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