Gaussian 09 GINC-KIMIK2072 CBGUSER 000116028 EM64L-G09RevD.01 3-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 266.27459999999985 0 1 AuxInfo=1/0/N:10,11,18,7,8,16,17,13,14,6,9,15,12,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:39SSO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21097.inp" -scrdir="/scratch/" chk=000116028.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 000116028 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 4 12 9 6 7 8 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 16 33 17 34 16 17 18 35 36 37 38 39 2.0926 1.4387 1.4428 1.7119 1.8273 1.5004 1.4999 1.5022 1.5282 1.1166 1.113 1.5297 1.1139 1.1114 1.5294 1.1136 1.1115 1.11 1.1074 1.096 1.0985 1.0943 1.0956 1.0986 1.0947 1.4011 1.4012 1.3937 1.0966 1.3937 1.0968 1.4067 1.4067 1.491 1.0887 1.0887 1.0994 1.0993 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 6 6 7 5 5 5 9 9 19 5 5 5 10 10 21 5 5 5 11 11 23 2 2 2 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 37 37 38 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 9 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 16 33 33 17 34 34 17 18 18 15 35 35 15 36 36 37 38 39 38 39 39 107.3676 106.2909 99.2161 119.3127 111.2334 111.2465 103.8209 111.9193 110.8981 111.5177 106.567 113.1102 110.3454 111.3176 109.9464 105.5905 110.068 107.9764 112.7859 109.0423 110.2469 106.5773 109.9053 108.4322 112.7589 109.0497 110.2758 106.2837 109.7342 106.9255 110.4645 111.0271 112.3687 106.1354 112.0268 110.7683 111.0474 106.8905 107.9282 107.9869 112.0502 110.8267 110.953 106.9057 107.9755 107.9382 120.1114 120.0581 119.8306 120.2099 120.0512 119.7377 120.2031 120.0627 119.7331 119.5397 120.2474 120.2073 120.1044 119.8573 120.0382 120.1097 119.8492 120.0411 112.5719 112.6384 110.6548 106.8545 106.8777 106.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 3 3 4 4 1 1 1 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 14 14 1 1 13 13 12 12 33 33 12 12 34 34 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 12 12 12 12 12 12 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 9 9 9 13 14 13 14 13 14 6 25 26 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 37 38 39 37 38 39 66.4201 -62.3225 -177.7834 89.7843 -90.2641 -157.4184 22.5332 -21.8076 158.144 74.279 -165.2155 -50.1521 -142.9666 94.3955 -23.632 91.8039 -30.8339 -148.8614 72.8549 -168.2168 -50.7238 -162.2583 -43.33 74.163 -159.2501 -40.1341 77.2742 75.2948 -165.5892 -48.1809 178.7571 60.7711 -57.9244 -57.4862 -175.4722 65.8323 59.1633 -58.8227 -177.5182 -67.5925 51.6579 171.6448 174.1337 -66.616 53.3709 57.4531 176.7034 -63.3097 -68.6434 50.6812 170.5832 172.6197 -68.0557 51.8463 56.2732 175.5978 -64.5001 -179.6036 0.7859 0.4447 -179.1659 179.5945 -0.7871 -0.4537 179.1646 -0.0293 -179.9825 179.5825 -0.3707 0.0474 179.9997 -179.5722 0.3801 -0.3756 179.5775 -179.5112 0.4419 0.3665 -179.5857 179.5025 -0.4497 -150.0462 -29.1445 90.4349 30.824 151.7257 -88.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 61165 LenC2= 10385 LenP2D= 31361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00272 0.00322 0.00364 0.00368 0.00441 0.00478 0.00534 0.00875 0.01151 0.01525 0.01558 0.01870 0.02011 0.02063 0.02073 0.02100 0.02111 0.02129 0.02140 0.04074 0.04354 0.04605 0.04897 0.05354 0.05449 0.05471 0.05498 0.05558 0.05623 0.05641 0.05689 0.06679 0.07164 0.07324 0.08966 0.09407 0.09473 0.09920 0.11981 0.12527 0.12886 0.12946 0.13003 0.14035 0.15444 0.15936 0.15952 0.15999 0.16000 0.16000 0.16001 0.16006 0.16013 0.16025 0.16054 0.16076 0.16088 0.16249 0.18265 0.19801 0.20152 0.20711 0.21002 0.21959 0.22140 0.23143 0.23316 0.23681 0.24475 0.24974 0.24999 0.25543 0.29540 0.29818 0.30084 0.30943 0.31994 0.32180 0.32237 0.32290 0.32388 0.32442 0.32697 0.32775 0.32879 0.33400 0.33456 0.33627 0.33754 0.33780 0.33852 0.33920 0.33975 0.34050 0.34083 0.34195 0.34310 0.34859 0.34960 0.35151 0.35339 0.39991 0.41289 0.41828 0.44923 0.45781 0.46399 0.52580 0.60269 0.92198 RFO step: Lambda=-8.74550685D-08. 1 2 3 0.00179806 0.00000130 0.00000000 0.00000066 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 4.73260 3.10990 3.08376 3.55797 3.53834 2.79328 2.80514 2.81194 2.91514 2.10779 2.08642 2.91279 2.08816 2.11334 2.91161 2.08941 2.11287 2.08803 2.10102 2.08885 2.08602 2.09009 2.08898 2.08595 2.08967 2.65255 2.65306 2.66917 2.06853 2.66764 2.06792 2.68313 2.68537 2.86752 2.07101 2.07117 2.08576 2.08543 2.09248 1.80637 1.95346 1.83947 2.09754 1.87623 1.87403 1.62982 2.00153 1.98324 1.99857 1.91867 1.96619 1.90324 1.90256 1.90703 1.86481 1.97149 1.87874 1.94034 1.89572 1.91531 1.85783 1.97304 1.88662 1.93166 1.89958 1.91639 1.85207 1.96988 1.87844 1.84373 1.95528 1.92942 1.88146 1.95203 1.92267 1.92727 1.88446 1.87715 1.89863 1.95567 1.92281 1.92399 1.88453 1.87871 1.89644 2.05329 2.07203 2.15781 2.05217 2.10364 2.12722 2.05155 2.10896 2.12250 2.07193 2.10640 2.10458 2.11611 2.07997 2.08711 2.11679 2.08001 2.08638 1.94796 1.94808 1.93211 1.88781 1.87194 1.87249 0.30154 -1.98202 2.26954 1.75400 -1.39859 -2.61079 0.51981 -0.33113 2.79947 1.72780 -2.38886 -0.38239 -2.51606 1.64152 -0.42572 1.42179 -0.70382 -2.77106 1.28811 -2.90236 -0.87397 -2.65678 -0.56406 1.46433 -2.62152 -0.51765 1.50367 1.31495 -2.86438 -0.84305 -3.12898 1.03051 -1.06833 -0.96589 -3.08958 1.09476 1.06618 -1.05751 3.12683 -1.06474 1.03114 3.12869 3.13551 -1.05180 1.04576 1.11104 -3.07627 -0.97871 -1.06715 1.03131 3.12414 3.11957 -1.06516 1.02768 1.09923 -3.08550 -0.99266 3.12933 0.00613 -0.00069 -3.12388 -3.12694 -0.00494 0.00295 3.12496 -0.00070 -3.14096 3.12223 -0.01803 -0.00390 3.13820 -3.12574 0.01636 -0.00026 3.13999 -3.11695 0.02330 0.00264 -3.13947 3.11936 -0.02275 -2.61474 -0.49985 1.58468 0.55222 2.66711 -1.53154 -0.00008 0.00000 0.00003 0.00009 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00009 0.00000 0.00001 -0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 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 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 0.00042 0.00045 0.00012 0.00016 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 -0.00006 0.00010 0.00010 0.00010 0.00010 -0.00008 -0.00008 -0.00008 -0.00008 0.00122 0.00124 0.00126 0.00122 0.00124 0.00126 4.73190 3.10975 3.08380 3.55842 3.53826 2.79330 2.80520 2.81205 2.91506 2.10782 2.08644 2.91276 2.08816 2.11331 2.91159 2.08942 2.11284 2.08804 2.10102 2.08885 2.08602 2.09007 2.08897 2.08593 2.08964 2.65250 2.65304 2.66916 2.06853 2.66762 2.06792 2.68311 2.68537 2.86748 2.07101 2.07117 2.08576 2.08541 2.09248 1.80607 1.95370 1.83999 2.09747 1.87623 1.87374 1.62981 2.00142 1.98326 1.99851 1.91865 1.96618 1.90323 1.90249 1.90711 1.86484 1.97140 1.87879 1.94032 1.89579 1.91531 1.85783 1.97296 1.88663 1.93168 1.89963 1.91641 1.85205 1.96984 1.87830 1.84371 1.95550 1.92948 1.88137 1.95200 1.92261 1.92732 1.88447 1.87717 1.89864 1.95557 1.92283 1.92403 1.88451 1.87873 1.89647 2.05323 2.07202 2.15788 2.05213 2.10367 2.12723 2.05151 2.10901 2.12249 2.07193 2.10641 2.10457 2.11612 2.07992 2.08715 2.11680 2.07998 2.08641 1.94795 1.94808 1.93211 1.88783 1.87193 1.87251 0.30119 -1.98222 2.26926 1.75536 -1.39750 -2.60954 0.52079 -0.33017 2.80016 1.72705 -2.38945 -0.38316 -2.51657 1.64112 -0.42615 1.42147 -0.70402 -2.77130 1.28825 -2.90216 -0.87375 -2.65681 -0.56403 1.46438 -2.62129 -0.51741 1.50390 1.31539 -2.86392 -0.84260 -3.12862 1.03092 -1.06798 -0.96560 -3.08925 1.09503 1.06651 -1.05714 3.12714 -1.06502 1.03080 3.12838 3.13518 -1.05218 1.04539 1.11067 -3.07669 -0.97912 -1.06667 1.03172 3.12463 3.12006 -1.06474 1.02817 1.09970 -3.08510 -0.99218 3.12893 0.00574 -0.00079 -3.12399 -3.12653 -0.00449 0.00308 3.12511 -0.00071 -3.14097 3.12222 -0.01804 -0.00393 3.13818 -3.12580 0.01630 -0.00016 3.14009 -3.11685 0.02340 0.00256 -3.13955 3.11928 -0.02283 -2.61352 -0.49861 1.58594 0.55344 2.66835 -1.53028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.008476 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396245e-07 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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 4 12 9 6 7 8 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 16 33 17 34 16 17 18 35 36 37 38 39 2.5044 1.6457 1.6319 1.8828 1.8724 1.4781 1.4844 1.488 1.5426 1.1154 1.1041 1.5414 1.105 1.1183 1.5408 1.1057 1.1181 1.1049 1.1118 1.1054 1.1039 1.106 1.1054 1.1038 1.1058 1.4037 1.4039 1.4125 1.0946 1.4117 1.0943 1.4198 1.421 1.5174 1.0959 1.096 1.1037 1.1036 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 6 6 7 5 5 5 9 9 19 5 5 5 10 10 21 5 5 5 11 11 23 2 2 2 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 37 37 38 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 9 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 16 33 33 17 34 34 17 18 18 15 35 35 15 36 36 37 38 39 38 39 39 103.4975 111.9252 105.3939 120.1803 107.5002 107.3737 93.3819 114.6792 113.6314 114.5096 109.9316 112.6543 109.0475 109.0088 109.2646 106.8455 112.9579 107.6437 111.173 108.617 109.7394 106.446 113.0467 108.0956 110.6759 108.8381 109.8009 106.1157 112.8657 107.6265 105.638 112.0296 110.5478 107.8 111.8429 110.1608 110.4243 107.9719 107.5531 108.7832 112.0516 110.169 110.2364 107.9757 107.642 108.658 117.6447 118.7185 123.6336 117.5805 120.5299 121.8809 117.5452 120.8346 121.6104 118.713 120.6876 120.5838 121.2442 119.1734 119.5823 121.2832 119.1761 119.5408 111.61 111.617 110.7019 108.1638 107.2545 107.286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 4 12 2 2 3 3 4 4 1 1 1 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 14 14 1 1 13 13 12 12 33 33 12 12 34 34 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 12 12 12 12 12 12 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 9 9 9 13 14 13 14 13 14 6 25 26 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 37 38 39 37 38 17.2769 -113.5614 130.0353 100.4966 -80.1333 -149.587 29.7831 -18.9723 160.3979 98.9955 -136.8714 -21.9091 -144.1594 94.0524 -24.3922 81.4625 -40.3257 -158.7703 73.8033 -166.2928 -50.0747 -152.2224 -32.3184 83.8996 -150.2018 -29.6593 86.1541 75.3408 -164.1166 -48.3033 -179.2772 59.0442 -61.2106 -55.3413 -177.02 62.7253 61.0878 -60.5908 179.1544 -61.0049 59.0799 179.261 179.6516 -60.2636 59.9175 63.658 -176.2573 -56.0762 -61.1431 59.0895 179.0002 178.7381 -61.0292 58.8815 62.9814 -176.786 -56.8753 179.2973 0.3514 -0.0393 -178.9852 -179.1607 -0.2831 0.1692 179.0468 -0.0404 -179.9636 178.8904 -1.0329 -0.2235 179.8058 -179.0919 0.9374 -0.0148 179.9081 -178.5881 1.3349 0.1512 -179.8781 178.726 -1.3033 -149.8136 -28.6393 90.7957 31.6399 152.8142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.27459999999985 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74092 1.22754 0.97507 1.00655 1.13064 0.54751 1.80073 1.79993 1.80051 0.20784 0.20847 0.20755 0.76475 0.74112 0.75503 0.50891 0.47767 0.31756 0.74109 1.22727 0.97826 1.00778 1.07895 0.84333 1.79269 1.79574 1.80845 0.21174 0.21121 0.20915 0.62733 0.66191 0.82936 0.43953 0.57887 0.87447 1.13253 0.85906 0.95669 1.01427 1.23571 1.07745 1.10046 0.45814 0.32736 0.36437 1.13251 0.85908 0.95412 1.01603 1.18004 1.22479 1.01145 0.42481 0.45057 0.28548 1.15953 0.83074 0.83842 0.78529 0.90215 0.91229 1.15631 0.07493 0.07765 0.37603 1.17435 0.81418 0.73145 0.64136 0.79552 0.94848 0.88253 0.03970 0.18791 0.09873 1.17436 0.81425 0.73395 0.61492 0.88078 0.86652 0.87382 0.15816 0.06010 0.14683 1.17436 0.81424 0.73489 0.61710 0.91001 0.78321 0.92667 0.12236 0.06129 0.18384 1.17436 0.81407 0.72502 0.78563 0.77142 0.95498 0.92244 0.10572 0.31936 0.14986 1.17423 0.81432 0.72808 0.67027 0.92165 0.87382 0.92513 0.22182 0.13180 0.22722 1.17423 0.81433 0.72804 0.66663 0.88551 0.92163 0.91386 0.15007 0.22262 0.21315 1.17418 0.81390 0.74530 0.53474 0.85849 0.88655 0.94495 -0.08875 0.18584 0.05296 1.17438 0.81400 0.75634 0.52812 0.93272 0.77606 0.90634 0.07333 0.13635 0.11707 1.17439 0.81400 0.75642 0.52879 0.90691 0.79146 0.91658 -0.02634 0.19653 0.15547 1.17443 0.81400 0.76625 0.36471 0.90532 0.77397 0.89758 -0.10373 0.10224 -0.17847 1.17436 0.81404 0.75320 0.53847 0.90543 0.81037 0.91480 0.05759 0.23268 0.17178 1.17436 0.81404 0.75318 0.53903 0.91701 0.80319 0.91047 0.13103 0.19201 0.13502 1.17415 0.81431 0.72427 0.72705 0.88776 0.92552 0.94070 0.14851 0.22247 0.24989 0.50644 0.20825 0.51241 0.27290 0.51483 0.28115 0.51511 0.29019 0.51429 0.27152 0.51463 0.28532 0.50178 0.19724 0.50526 0.20020 0.51654 0.27230 0.51076 0.25827 0.51418 0.27284 0.51682 0.27422 0.51052 0.25835 0.51392 0.27119 0.50871 0.21319 0.50848 0.21222 0.51722 0.23200 0.51711 0.23179 0.51088 0.25547 0.51108 0.25574 0.50693 0.24685 3.1074 2.7189 0.9709 4.2416 -90.6249 -130.7678 -124.0692 5.0909 -0.6986 3.0306 24.5291 -15.6139 -8.9152 5.0909 -0.6986 3.0306 199.5461 -23.6301 -5.6309 16.9043 13.7877 17.0192 41.6784 1.0838 5.5933 9.0064 -8908.6334 -1127.4247 -679.2443 -52.8779 -168.4468 -195.4568 -110.0890 -48.6435 -84.5367 -1796.6414 -1686.4712 -304.1684 22.8056 0.0127 -60.4836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.27459999999985 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;10,11,7,8,6,9,5,2/E:(2,3)(4,5)(8,9);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;8.1/rA:39S3S1O1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504382 0.000000 1.645689 3.302140 0.000000 1.631855 3.462205 2.841021 0.000000 5.079530 4.171046 4.474097 5.752793 0.000000 4.030371 2.851377 3.871965 4.634774 1.478140 0.000000 6.413865 5.274338 5.921576 6.916036 1.484416 2.494132 0.000000 5.024712 4.852692 4.054510 5.632661 1.488016 2.482425 2.500067 0.000000 3.214203 1.872411 3.055471 4.294506 2.473709 1.542626 3.738761 3.183885 0.000000 7.151885 5.524447 6.807297 7.788769 2.522751 3.171771 1.541380 3.814938 4.130605 0.000000 6.145066 6.011985 4.912254 6.926197 2.526502 3.791890 3.192649 1.540759 4.212650 4.282803 0.000000 1.882797 3.510016 2.848984 2.835978 6.719749 5.682789 8.092913 6.689481 4.566719 8.674819 7.630537 0.000000 2.822711 4.324677 4.068193 3.072068 7.820573 6.660695 9.124406 7.836251 5.673514 9.694615 8.881738 1.403671 0.000000 2.838355 4.087743 3.152985 4.101752 7.022472 6.168200 8.452470 6.951860 4.844141 8.949817 7.648889 1.403941 2.474747 0.000000 4.681650 5.880975 5.411449 5.388093 9.340818 8.333263 10.727122 9.326674 7.058214 11.160881 10.097040 2.798975 2.468088 2.468895 0.000000 4.137280 5.459090 5.202778 4.466813 9.066792 7.933966 10.395879 9.083908 6.828343 10.893035 10.035023 2.408576 1.412462 2.836462 1.419849 0.000000 4.146834 5.276086 4.530789 5.218802 8.396408 7.530223 9.818554 8.341762 6.165250 10.244329 8.975284 2.407667 2.835439 1.411655 1.421039 2.444174 0.000000 6.198703 7.304138 6.873804 6.850395 10.802628 9.810055 12.190668 10.789615 8.495776 12.572044 11.495972 4.316186 3.857285 3.856859 1.517427 2.552979 2.552685 0.000000 3.620302 2.992426 3.609137 3.873623 2.167734 1.115395 3.076305 2.655096 2.178227 4.013988 4.157782 5.426666 6.281685 6.117733 8.181766 7.631700 7.498501 9.689175 0.000000 4.712103 3.043773 4.818477 5.205213 2.114026 1.104084 2.527348 3.395412 2.173147 2.760614 4.623792 6.276283 7.138479 6.816761 8.847281 8.392020 8.123637 10.299133 1.782375 0.000000 7.117929 6.200938 6.414983 7.635041 2.102110 3.405527 1.105007 2.543514 4.540377 2.164342 2.752265 8.799688 9.889934 9.081198 11.428070 11.154404 10.452646 12.886066 3.902460 3.603285 0.000000 6.529296 5.469938 6.215551 6.768862 2.157159 2.715009 1.118329 2.983081 4.188663 2.188811 3.933166 8.298731 9.208611 8.828639 11.008152 10.537009 10.210416 12.498021 2.947607 2.584916 1.780847 0.000000 4.069964 4.295165 2.979778 4.759476 2.111573 2.518021 3.412989 1.105670 2.791965 4.619665 2.167162 5.692293 6.857480 5.951221 8.315683 8.085486 7.341268 9.776449 2.500273 3.594517 3.618457 3.818669 0.000000 5.434704 5.448926 4.576751 5.732616 2.153872 2.977448 2.698490 1.118084 3.970462 4.204909 2.188877 7.206875 8.245526 7.624997 9.920904 9.553166 9.028673 11.407293 2.798354 3.777412 2.629249 2.790640 1.777334 0.000000 4.092258 2.445358 3.845706 5.307029 2.751766 2.208902 3.853549 3.647698 1.104936 3.884014 4.365999 5.170109 6.319608 5.208302 7.414845 7.347724 6.429614 8.774723 3.114925 2.544726 4.611291 4.509015 3.435838 4.574404 0.000000 2.794889 2.421646 2.143575 4.034590 2.749398 2.195403 4.197159 2.914748 1.111812 4.828236 3.808352 4.133612 5.373140 4.283680 6.644658 6.506903 5.651839 8.088128 2.542062 3.101109 4.804054 4.696288 2.208464 3.757839 1.791114 0.000000 6.772692 4.882134 6.670098 7.387482 2.823231 2.924913 2.205798 4.277540 3.782628 1.105373 4.986777 8.222965 9.155634 8.563250 10.650300 10.332088 9.817972 12.044204 3.786924 2.191430 3.100491 2.575424 4.894065 4.698850 3.526212 4.672037 0.000000 7.357799 5.726071 6.866265 8.193987 2.782205 3.590212 2.183404 3.965233 4.202551 1.103876 4.099218 8.753188 9.864541 8.853936 11.116678 10.989296 10.103732 12.481979 4.570114 3.357623 2.503542 3.105892 4.729628 4.572674 3.709717 4.803784 1.787001 0.000000 8.164909 6.524128 7.845468 8.698394 3.472404 4.145883 2.188379 4.634350 5.206582 1.106028 5.005836 9.725142 10.707067 10.039438 12.230374 11.924154 11.336192 13.644971 4.869612 3.639884 2.506337 2.505559 5.533199 4.846273 4.977330 5.909310 1.783977 1.796687 0.000000 7.102362 6.738251 5.956876 7.819670 2.830815 4.268766 2.953725 2.207905 4.906091 3.945936 1.105439 8.635569 9.868778 8.677259 11.126143 11.044005 10.006380 12.529877 4.704618 4.912422 2.182045 3.715845 3.104454 2.574336 4.952145 4.688450 4.832203 3.752306 4.468988 0.000000 6.074573 5.807908 4.796074 7.085200 2.785724 3.932933 3.618250 2.182931 3.983286 4.395155 1.103836 7.374743 8.695274 7.213695 9.682381 9.757168 8.479915 11.027975 4.495300 4.748772 3.322314 4.528210 2.511819 3.106013 3.908926 3.536239 5.021919 3.966035 5.219472 1.787065 0.000000 6.395264 6.661765 5.016953 7.097687 3.474361 4.606888 4.162381 2.185267 4.958817 5.349218 1.105804 7.833958 9.075027 7.829784 10.249243 10.205126 9.128521 11.625728 4.778115 5.523596 3.649900 4.761958 2.499783 2.507882 5.221655 4.365742 6.052649 5.196176 6.025452 1.784864 1.795065 0.000000 2.924616 4.400762 4.367278 2.591400 7.841649 6.604780 9.059525 7.881842 5.832711 9.679614 9.058020 2.174746 1.094621 3.457212 3.468516 2.196911 3.929708 4.748019 6.083094 7.014782 9.859940 9.010351 6.948807 8.161165 6.594265 5.633224 9.109612 9.969994 10.639402 10.005117 8.993192 9.259823 0.000000 2.956449 3.987247 2.738506 4.442029 6.383446 5.708184 7.836245 6.262484 4.329016 8.329213 6.805715 2.177948 3.459028 1.094296 3.467278 3.930524 2.193081 4.744166 5.787550 6.432818 8.387595 8.320622 5.287333 7.027406 4.584609 3.645987 8.038317 8.138682 9.431287 7.833428 6.287503 6.988417 4.348228 0.000000 4.991833 6.257847 6.163383 5.045539 9.960342 8.767163 11.247980 10.000992 7.737830 11.740867 11.013597 3.403953 2.169156 3.932394 2.180232 1.095932 3.438864 2.757972 8.401064 9.163840 12.038230 11.318041 9.013591 10.409122 8.286694 7.477226 11.133656 11.892462 12.746308 12.012338 10.778578 11.179901 2.525015 5.026428 0.000000 5.006732 5.973223 5.134649 6.198239 8.854951 8.110402 10.285330 8.777311 6.675876 10.653155 9.246263 3.403356 3.931453 2.168530 2.180919 3.438468 1.096015 2.756274 8.186066 8.724315 10.861867 10.773739 7.800295 9.541419 6.796399 6.118345 10.274275 10.403769 11.754853 10.270169 8.647165 9.380509 5.025680 2.519693 4.346364 0.000000 6.695355 7.559096 7.245956 7.540459 10.995633 10.063152 12.380476 11.032839 8.663704 12.665187 11.638526 4.838589 4.614013 4.113805 2.180474 3.424149 2.723668 1.103738 10.060447 10.534851 13.059796 12.772395 10.051064 11.735950 8.807204 8.270792 12.144025 12.486424 13.745707 12.653674 11.075699 11.804458 5.576225 4.836056 3.746595 2.524257 0.000000 6.691232 7.668231 7.564037 7.175473 11.384294 10.295991 12.728272 11.453381 9.029985 13.067960 12.253670 4.839301 4.107679 4.620845 2.180426 2.712877 3.433461 1.103561 10.138827 10.700130 13.483080 12.972270 10.458464 12.033821 9.330826 8.723253 12.467838 13.035177 14.118229 13.269832 11.819921 12.426918 4.830574 5.582877 2.504247 3.760296 1.787596 0.000000 6.652564 8.038545 7.191949 7.218085 11.336192 10.405915 12.757836 11.188058 9.124969 13.237928 11.844272 4.807605 4.351936 4.336347 2.171781 3.087744 3.065423 1.107295 10.225258 10.974496 13.397482 13.060227 10.137019 11.766037 9.457929 8.611561 12.770231 13.146061 14.318967 12.907815 11.404231 11.873629 5.199865 5.173812 3.204829 3.165134 1.780272 1.780490 0.000000 0.8003908 0.1229273 0.1208001 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 61165 LenC2= 10188 LenP2D= 30562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1507.25518772371 -1506.88234384947 0.372843874246 -1507.61632900425 -0.733985154780 -1507.89918006505 -0.282851060808 -1507.92070822150 -0.021528156450 -1507.93690520972 -0.016196988221 -1507.93854709414 -0.001641884412 -1507.93879543013 -0.000248335995 -1507.93886110745 -0.000065677316 -1507.93886450050 -0.000003393055 -1507.93891464512 -0.000050144622 -1507.93891610628 -0.000001461157 -1507.93891545968 0.000000646599 -1507.93891642378 -0.000000964093 -1507.93891645294 -0.000000029166 -1507.93891645420 -0.000000001260 -1507.93891645439 -0.000000000191 -1507.93891645443 -0.000000000039 -1507.93891645441 0.000000000023 -1507.93891645 19 1.504247036613e+03 -6.821361108673e+03 2.173221039575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22255517e+00 1.06971474e+00 3.81964802e-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 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046338496 0.091656772 -0.018635310 -0.005695630 0.085376005 -0.039607104 -0.003323331 -0.153830011 -0.138949359 -0.078914342 -0.034240229 0.182991840 0.004025884 -0.004856765 0.018237225 -0.012083655 0.000402841 0.003959282 -0.004565930 -0.002784365 -0.010041531 0.002980631 0.003249769 -0.010260451 -0.014979253 -0.008688849 -0.003044640 -0.002105362 0.001999494 -0.001326232 -0.001347967 -0.002419991 -0.002628527 0.064742029 0.021252479 0.008352474 -0.014186403 0.001330803 0.012645803 -0.007328790 -0.009095059 -0.015225510 0.004515380 0.003587668 -0.000045710 0.001496674 -0.000397161 0.000180555 0.001225427 -0.000243084 0.000632486 0.013125233 0.005241874 0.001282629 -0.002315646 0.000524163 -0.003564431 -0.000958412 -0.004060959 -0.004617618 0.005329897 0.002461467 -0.000294971 0.002458718 -0.001561349 0.003067008 -0.002956558 0.003499812 0.001714550 0.000743563 0.001208751 0.003683927 0.003777535 -0.000704712 0.003461711 0.001840116 0.000536884 0.002762538 0.004761972 0.003275442 0.002049421 -0.001883287 -0.002039364 -0.003567932 -0.004535785 0.004077394 0.004869146 -0.005059065 0.000667561 0.003440236 0.002474708 0.001704966 -0.003246082 -0.001321843 -0.007371200 0.000781219 -0.001060814 -0.000954092 -0.001194256 -0.001597775 -0.000043327 0.001058006 0.001302085 0.002322582 0.003378754 0.002840975 -0.000061689 -0.003161105 0.000570113 -0.000412617 -0.003445620 -0.000984263 0.001811982 0.002868993 0.002654675 -0.002423885 0.001438587 0.182991840 0.030796059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1508.04527266727 -1508.04529437925 -0.000021711979 -1508.04528850789 0.000005871364 -1508.04529441905 -0.000005911162 -1508.04529455838 -0.000000139325 -1508.04529459907 -0.000000040691 -1508.04529460616 -0.000000007096 -1508.04529460657 -0.000000000408 -1508.04529460665 -0.000000000080 -1508.04529460672 -0.000000000072 -1508.04529460667 0.000000000054 -1508.04529461 11 1.502224942113e+03 -6.668824692160e+03 2.098683955793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 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 -88.280448 -88.091685 -18.777954 -18.773685 -13.990905 -9.965400 -9.944593 -9.940095 -9.938914 -9.931587 -9.931196 -9.922083 -9.921339 -9.919998 -9.915007 -9.910657 -9.882991 -9.878873 -7.873055 -7.690728 -5.893528 -5.891301 -5.888959 -5.714526 -5.710371 -5.699423 -0.966448 -0.882238 -0.836667 -0.812175 -0.737204 -0.719801 -0.705635 -0.685246 -0.670382 -0.656653 -0.618604 -0.599074 -0.579088 -0.558575 -0.545640 -0.534282 -0.503473 -0.483154 -0.446040 -0.440100 -0.430672 -0.429949 -0.414371 -0.408056 -0.404337 -0.400645 -0.396549 -0.393045 -0.386771 -0.379994 -0.360104 -0.353617 -0.343140 -0.339602 -0.338353 -0.332747 -0.326775 -0.320071 -0.314055 -0.308406 -0.304747 -0.290149 -0.285737 -0.258401 -0.255635 -0.249852 -0.246283 -0.245239 -0.238354 -0.204520 -0.162563 -0.150893 -0.080237 -0.065115 -0.031274 -0.011274 -0.003380 0.031136 0.070728 0.079197 0.085119 0.089200 0.096696 0.101221 0.109095 0.119940 0.120677 0.125197 0.133182 0.134636 0.139185 0.143909 0.147941 0.150378 0.159733 0.163760 0.167976 0.173506 0.175251 0.182036 0.186048 0.186922 0.188743 0.191550 0.202410 0.209905 0.216402 0.223867 0.226684 0.230731 0.247761 0.259725 0.267671 0.270347 0.271199 0.276609 0.295378 0.300727 0.310067 0.312361 0.314961 0.321242 0.330138 0.336963 0.341067 0.344065 0.350788 0.358945 0.367168 0.374593 0.381188 0.383227 0.395334 0.397623 0.401485 0.406845 0.408295 0.415379 0.430439 0.443386 0.453096 0.460254 0.470531 0.478014 0.485574 0.491079 0.504718 0.517066 0.526300 0.550160 0.594265 0.598996 0.602706 0.604917 0.612740 0.641603 0.670068 0.677267 0.704364 0.710266 0.726228 0.739883 0.749848 0.768702 0.785283 0.799348 0.808496 0.821314 0.833441 0.873892 0.875394 0.898156 0.914407 0.922857 0.937235 0.947090 0.965912 0.968280 0.979267 0.987975 0.993411 1.019692 1.040762 1.054573 1.064893 1.066232 1.071442 1.078898 1.092837 1.110996 1.130641 1.147119 1.151605 1.166458 1.185793 1.199709 1.220168 1.250223 1.283430 1.316189 1.355536 1.378831 1.396683 1.427187 1.486103 1.521219 5.057017 5.077697 5.101615 5.141111 5.152792 5.241985 7.300206 7.366726 22.263915 22.491609 22.503520 22.541007 22.548478 22.555446 22.589738 22.631678 22.632113 22.643142 22.649474 22.676730 22.753901 31.530121 41.391276 41.428821 191.519719 191.605475 121.097896 121.096457 29.119441 29.119058 22.049565 15.953582 15.956807 15.954693 15.954662 15.955008 15.955081 15.956359 15.958282 15.959354 15.959116 15.955969 15.957161 15.957160 18.404889 18.395245 17.466679 17.472535 17.476931 17.455985 17.460962 17.476177 2.622168 2.861792 1.725342 1.532658 1.703245 1.666357 1.623783 1.397797 1.946292 1.626638 1.952885 1.995699 1.464747 1.392252 1.559740 1.771259 1.335767 1.607174 1.373884 1.275875 1.262163 1.350503 1.513460 1.582152 1.182341 1.545331 2.045078 0.943779 1.172149 1.075648 1.193759 1.145002 1.082794 1.540652 1.174157 1.186620 1.349417 1.368700 1.227849 1.178390 1.388015 1.326625 1.320440 2.066233 1.445817 1.756436 1.602676 2.346862 2.147501 1.895180 1.736337 2.736012 2.057854 1.390300 2.688561 2.576456 2.650348 2.451363 1.702081 1.095275 1.068274 1.009627 1.232098 1.031971 1.297003 1.381489 1.226557 1.408665 1.299246 1.302870 1.220839 1.213269 1.245228 1.103475 1.169347 1.182022 1.098001 1.003218 0.990447 0.999640 1.154074 1.103087 1.017688 1.222102 1.216511 1.353952 1.062804 1.386917 1.410530 1.414250 1.084972 1.209612 1.256346 1.395247 1.316415 1.332393 1.609784 1.345645 1.522144 1.522309 1.367844 2.178778 1.290425 1.947620 1.914015 1.764396 2.095148 1.640347 1.877072 1.686638 2.061819 2.221891 2.383868 2.116672 1.754876 2.110773 1.950701 2.049352 2.255207 1.885182 2.323338 1.972296 1.672712 2.280961 2.249373 2.086594 2.228686 2.490178 2.360565 2.309809 2.526892 3.428218 2.938261 2.508591 2.376622 1.993676 2.576393 2.630788 2.571701 2.393238 2.241282 2.690955 2.604497 2.516321 2.697072 2.448366 2.593575 2.777466 2.519243 2.942027 2.985350 2.917169 2.982090 2.985176 2.976976 3.094622 3.044823 3.064613 2.938621 2.887858 2.856593 3.006945 2.984204 2.570223 2.607032 2.616253 2.662684 2.629317 2.641818 2.555194 2.649042 2.658882 2.622026 2.861331 2.687978 2.683931 2.931700 2.529825 3.009529 2.839043 2.955044 2.847110 4.052485 3.094508 4.437350 4.072551 13.854714 13.863168 13.865988 13.845037 13.878454 13.830589 29.687042 29.709795 57.408429 57.403069 57.411400 57.409935 57.408542 57.410761 57.402804 57.381249 57.381678 57.383145 57.382991 57.394869 57.383172 80.072358 105.858515 105.854138 495.184479 495.221063 1.502224942113D+03 PT6851.700S Tue Oct 3 22:56:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.781690 0.082853 -0.526037 -0.538884 -0.113351 -0.314185 -0.323681 -0.327991 -0.722855 -0.688348 -0.690059 -0.108173 -0.214706 -0.214197 0.483699 -0.372720 -0.369332 -0.814625 0.285314 0.214687 0.204024 0.194695 0.214183 0.200052 0.300983 0.294546 0.211165 0.230965 0.212978 0.208956 0.231130 0.214887 0.278095 0.279307 0.250778 0.251100 0.233648 0.233185 0.246219 0.00000 -9.96540 -9.94459 -9.94009 -9.93891 -9.93159 -9.93120 -9.92208 -9.92134 -9.92000 -9.91501 -9.91066 -9.88299 -9.87887 -7.87306 -7.69073 -5.89353 -5.89130 -5.88896 -5.71453 -5.71037 -5.69942 -0.96645 -0.88224 -0.83667 -0.81218 -0.73720 -0.71980 -0.70564 -0.68525 -0.67038 -0.65665 -0.61860 -0.59907 -0.57909 -0.55858 -0.54564 -0.53428 -0.50347 -0.48315 -0.44604 -0.44010 -0.43067 -0.42995 -0.41437 -0.40806 -0.40434 -0.40065 -0.39655 -0.39304 -0.38677 -0.37999 -0.36010 -0.35362 -0.34314 -0.33960 -0.33835 -0.33275 -0.32677 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74109 1.22730 0.97850 1.00533 1.14228 0.65648 1.79731 1.79790 1.79517 0.20975 0.21016 0.20861 0.69656 0.69541 0.68419 0.52124 0.53456 0.28399 0.74115 1.22719 0.97957 1.00765 1.08768 0.90573 1.79507 1.79022 1.80649 0.21238 0.21423 0.21035 0.64194 0.56054 0.79328 0.58071 0.58379 0.84411 1.13288 0.85892 0.97997 1.01852 1.17000 0.99895 1.08042 0.47281 0.38718 0.43078 1.13289 0.85888 0.98395 1.01495 1.23377 1.18958 0.82500 0.49699 0.48354 0.28786 1.15936 0.83099 0.82620 0.74048 0.90491 0.92038 1.19063 0.05374 0.06555 0.40306 1.17436 0.81423 0.73476 0.60669 0.83241 0.91254 0.88084 0.00996 0.16729 0.14646 1.17435 0.81428 0.73448 0.61436 0.80259 0.90074 0.91963 0.08695 0.10237 0.17975 1.17435 0.81427 0.73361 0.62560 0.94671 0.77609 0.90236 0.19107 0.03915 0.13535 1.17439 0.81408 0.72060 0.81387 0.81790 0.91690 0.89533 0.11988 0.27305 0.21656 1.17426 0.81435 0.72726 0.67728 0.91419 0.87654 0.91318 0.21120 0.14436 0.21432 1.17426 0.81435 0.72728 0.67515 0.91203 0.90822 0.88415 0.20879 0.19992 0.16362 1.17447 0.81391 0.75111 0.60512 0.77872 0.85555 0.93366 -0.04891 0.24380 -0.01915 1.17439 0.81405 0.75633 0.53894 0.90173 0.75743 0.95313 -0.03438 0.19615 0.17510 1.17439 0.81406 0.75663 0.53097 0.93591 0.76422 0.91186 0.08880 0.20680 0.03058 1.17446 0.81405 0.76341 0.38421 0.90397 0.74567 0.90903 -0.11957 0.17541 -0.20191 1.17440 0.81406 0.75391 0.55080 0.91453 0.77598 0.91783 0.13480 0.24120 0.08511 1.17440 0.81406 0.75406 0.55001 0.90083 0.77358 0.93411 0.03530 0.23134 0.19066 1.17419 0.81434 0.72354 0.73334 0.87353 0.92867 0.93289 0.14711 0.23077 0.23931 0.51019 0.26486 0.51614 0.26740 0.51756 0.27413 0.51267 0.28978 0.51504 0.24627 0.51244 0.28811 0.50476 0.20368 0.49518 0.18494 0.51224 0.27714 0.50916 0.26397 0.50927 0.28199 0.51246 0.28334 0.50927 0.26453 0.50909 0.27849 0.50638 0.20436 0.50793 0.21440 0.51410 0.24054 0.51413 0.24159 0.50912 0.26003 0.50933 0.25980 0.50529 0.25024 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 S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.814178 0.017908 -0.530418 -0.507421 -0.095297 -0.279528 -0.329503 -0.338533 -0.762560 -0.666950 -0.667766 -0.088260 -0.232878 -0.214225 0.451251 -0.362624 -0.358351 -0.797675 0.224955 0.216455 0.208310 0.197552 0.238694 0.199449 0.291560 0.319883 0.210620 0.226871 0.208741 0.204194 0.226206 0.212422 0.289255 0.277668 0.245357 0.244274 0.230851 0.230864 0.244474 0.00000 9.40643794e-01 4.78351721e-01 -1.03578796e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3909 1.2158 -2.6327 3.7584 -83.0799 -130.8748 -130.4876 2.6009 -2.5526 3.0252 31.7342 -16.0607 -15.6735 2.6009 -2.5526 3.0252 172.8359 -113.8633 -198.9417 12.6351 -15.1773 -35.6978 50.0039 -28.6696 -57.5940 8.4292 -9245.1010 -1129.9416 -1151.0659 72.7625 -195.2512 -28.6148 -103.0892 -149.4600 -78.1717 -1958.9103 -1870.9051 -374.3577 13.9827 -47.2916 16.7838 0 -1508.0452946 3.527E-9 2.398E-5 23.5936111,-11.9407404,-11.6528707,1.9336865,-1.8977742,2.2491765 C01 [X(C13H21N1O2S2)] 0.9406438 0.4783517 -1.035788 @ -0.000108087 0.000084842 -0.000052611 -0.000029339 -0.000077063 0.000010786 -0.000013567 -0.000001021 0.000003712 0.000006306 -0.000013910 0.000031906 0.000010990 0.000006358 -0.000019623 0.000013787 0.000014373 -0.000000797 -0.000021072 0.000002266 0.000012665 -0.000012459 -0.000023766 -0.000009309 0.000013200 -0.000009933 0.000057084 0.000007068 0.000001848 0.000005353 0.000004036 0.000003325 -0.000004106 0.000159385 0.000010585 -0.000027274 -0.000031535 -0.000008767 0.000009225 -0.000023439 -0.000002905 0.000002357 -0.000004939 0.000004648 0.000002530 0.000003492 0.000003298 -0.000019301 0.000013062 -0.000000651 0.000016368 -0.000009061 0.000005299 0.000008062 0.000003031 -0.000010743 0.000004360 -0.000004329 0.000003576 0.000002583 -0.000001402 -0.000004902 0.000001792 0.000003640 -0.000005815 -0.000006380 0.000008850 -0.000001473 -0.000000471 0.000006183 -0.000005810 -0.000003589 0.000011206 0.000002761 -0.000016856 0.000001927 0.000001998 -0.000018171 -0.000006399 -0.000006014 0.000005631 -0.000000478 -0.000006283 0.000006686 0.000005093 -0.000006337 -0.000000397 0.000007990 -0.000004166 -0.000001030 0.000000427 -0.000001750 0.000001882 0.000000445 0.000009558 -0.000003707 0.000003169 0.000000494 -0.000001721 0.000000640 0.000008790 -0.000000815 -0.000005395 0.000003245 0.000002470 -0.000003917 0.000007615 0.000000361 -0.000001327 0.000011036 0.000004513 -0.000002839 -0.000002102 0.000003509 -0.000004343 0.000007496 -0.000007678 266.27459999999985 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;10,11,7,8,6,9,5,2/E:(2,3)(4,5)(8,9);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;8.1/rA:39S3S1O1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000116028 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.27459999999985 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;10,11,7,8,6,9,5,2/E:(2,3)(4,5)(8,9);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;8.1/rA:39S3S1O1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22045.inp" -scrdir="/scratch/" chk=000116028-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 000116028 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000316 0.000062 0.077475 0.027210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.292473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.8704933595 238 540 238 77 77 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 39 39 39 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 0 266.27459999999985 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;10,11,7,8,6,9,5,2/E:(2,3)(4,5)(8,9);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;8.1/rA:39S3S1O1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504382 0.000000 1.645689 3.302140 0.000000 1.631856 3.462206 2.841021 0.000000 5.079530 4.171047 4.474098 5.752794 0.000000 4.030371 2.851378 3.871966 4.634775 1.478140 0.000000 6.413865 5.274338 5.921576 6.916037 1.484416 2.494131 0.000000 5.024712 4.852693 4.054510 5.632661 1.488016 2.482425 2.500067 0.000000 3.214202 1.872411 3.055471 4.294506 2.473710 1.542627 3.738762 3.183885 0.000000 7.151885 5.524447 6.807297 7.788769 2.522751 3.171770 1.541379 3.814937 4.130605 0.000000 6.145066 6.011985 4.912254 6.926197 2.526502 3.791890 3.192650 1.540759 4.212650 4.282804 0.000000 1.882797 3.510016 2.848984 2.835978 6.719749 5.682790 8.092913 6.689481 4.566719 8.674819 7.630537 0.000000 2.822711 4.324677 4.068193 3.072069 7.820574 6.660696 9.124407 7.836251 5.673514 9.694615 8.881738 1.403671 0.000000 2.838355 4.087743 3.152985 4.101753 7.022473 6.168201 8.452470 6.951861 4.844141 8.949817 7.648889 1.403942 2.474747 0.000000 4.681649 5.880974 5.411449 5.388093 9.340818 8.333264 10.727122 9.326674 7.058214 11.160881 10.097039 2.798975 2.468088 2.468895 0.000000 4.137280 5.459089 5.202778 4.466813 9.066792 7.933967 10.395879 9.083908 6.828342 10.893035 10.035023 2.408575 1.412462 2.836462 1.419849 0.000000 4.146833 5.276086 4.530788 5.218802 8.396408 7.530224 9.818554 8.341762 6.165250 10.244329 8.975284 2.407667 2.835439 1.411655 1.421039 2.444174 0.000000 6.198703 7.304138 6.873803 6.850395 10.802628 9.810055 12.190667 10.789614 8.495775 12.572043 11.495971 4.316186 3.857284 3.856858 1.517426 2.552979 2.552685 0.000000 3.620301 2.992426 3.609136 3.873623 2.167734 1.115395 3.076305 2.655097 2.178227 4.013987 4.157782 5.426665 6.281685 6.117733 8.181766 7.631700 7.498501 9.689174 0.000000 4.712103 3.043773 4.818478 5.205214 2.114026 1.104084 2.527347 3.395412 2.173147 2.760614 4.623793 6.276283 7.138480 6.816761 8.847281 8.392020 8.123638 10.299133 1.782375 0.000000 7.117930 6.200939 6.414984 7.635042 2.102110 3.405527 1.105007 2.543514 4.540378 2.164342 2.752265 8.799688 9.889935 9.081198 11.428070 11.154404 10.452646 12.886066 3.902460 3.603285 0.000000 6.529296 5.469938 6.215550 6.768861 2.157159 2.715008 1.118329 2.983080 4.188663 2.188811 3.933166 8.298730 9.208611 8.828639 11.008152 10.537008 10.210415 12.498020 2.947607 2.584916 1.780847 0.000000 4.069964 4.295165 2.979778 4.759476 2.111573 2.518020 3.412989 1.105670 2.791964 4.619664 2.167162 5.692293 6.857480 5.951222 8.315682 8.085485 7.341268 9.776448 2.500273 3.594517 3.618457 3.818669 0.000000 5.434704 5.448927 4.576751 5.732616 2.153872 2.977448 2.698490 1.118083 3.970462 4.204908 2.188877 7.206875 8.245526 7.624997 9.920903 9.553165 9.028673 11.407293 2.798355 3.777412 2.629249 2.790640 1.777334 0.000000 4.092257 2.445358 3.845705 5.307029 2.751766 2.208902 3.853549 3.647697 1.104936 3.884014 4.366000 5.170109 6.319608 5.208302 7.414845 7.347724 6.429614 8.774722 3.114924 2.544726 4.611292 4.509015 3.435838 4.574403 0.000000 2.794889 2.421647 2.143575 4.034591 2.749397 2.195403 4.197159 2.914748 1.111811 4.828235 3.808352 4.133613 5.373141 4.283680 6.644659 6.506904 5.651840 8.088128 2.542062 3.101109 4.804054 4.696287 2.208463 3.757839 1.791113 0.000000 6.772691 4.882134 6.670098 7.387482 2.823231 2.924912 2.205798 4.277539 3.782629 1.105373 4.986778 8.222965 9.155634 8.563250 10.650299 10.332087 9.817972 12.044204 3.786924 2.191429 3.100492 2.575424 4.894064 4.698849 3.526212 4.672037 0.000000 7.357798 5.726071 6.866265 8.193988 2.782205 3.590211 2.183404 3.965232 4.202551 1.103876 4.099219 8.753188 9.864541 8.853936 11.116678 10.989296 10.103732 12.481978 4.570114 3.357623 2.503542 3.105893 4.729627 4.572673 3.709717 4.803783 1.787002 0.000000 8.164909 6.524128 7.845468 8.698395 3.472404 4.145883 2.188379 4.634350 5.206583 1.106028 5.005836 9.725142 10.707067 10.039438 12.230374 11.924154 11.336192 13.644970 4.869612 3.639884 2.506337 2.505559 5.533199 4.846273 4.977330 5.909310 1.783978 1.796687 0.000000 7.102362 6.738251 5.956876 7.819670 2.830815 4.268766 2.953724 2.207905 4.906092 3.945935 1.105439 8.635569 9.868778 8.677260 11.126143 11.044005 10.006380 12.529876 4.704618 4.912422 2.182044 3.715844 3.104455 2.574336 4.952145 4.688450 4.832203 3.752305 4.468987 0.000000 6.074573 5.807909 4.796075 7.085200 2.785724 3.932933 3.618250 2.182932 3.983287 4.395154 1.103836 7.374743 8.695275 7.213696 9.682381 9.757168 8.479915 11.027975 4.495300 4.748772 3.322314 4.528209 2.511819 3.106013 3.908926 3.536238 5.021919 3.966034 5.219471 1.787065 0.000000 6.395264 6.661765 5.016953 7.097687 3.474361 4.606888 4.162381 2.185268 4.958817 5.349218 1.105804 7.833958 9.075028 7.829785 10.249243 10.205126 9.128520 11.625727 4.778115 5.523596 3.649900 4.761958 2.499784 2.507882 5.221655 4.365742 6.052649 5.196177 6.025452 1.784864 1.795066 0.000000 2.924616 4.400762 4.367278 2.591401 7.841650 6.604781 9.059525 7.881842 5.832710 9.679614 9.058020 2.174746 1.094621 3.457212 3.468516 2.196911 3.929708 4.748018 6.083093 7.014783 9.859941 9.010351 6.948807 8.161165 6.594265 5.633225 9.109613 9.969994 10.639402 10.005118 8.993193 9.259824 0.000000 2.956449 3.987247 2.738505 4.442029 6.383446 5.708184 7.836245 6.262484 4.329015 8.329212 6.805714 2.177948 3.459028 1.094296 3.467278 3.930524 2.193081 4.744166 5.787550 6.432818 8.387595 8.320622 5.287332 7.027405 4.584609 3.645988 8.038317 8.138681 9.431287 7.833428 6.287503 6.988417 4.348228 0.000000 4.991833 6.257846 6.163383 5.045540 9.960342 8.767163 11.247980 10.000992 7.737829 11.740867 11.013596 3.403953 2.169156 3.932394 2.180232 1.095933 3.438865 2.757972 8.401064 9.163840 12.038230 11.318041 9.013591 10.409122 8.286694 7.477227 11.133656 11.892462 12.746309 12.012338 10.778578 11.179902 2.525015 5.026428 0.000000 5.006731 5.973223 5.134648 6.198239 8.854951 8.110402 10.285330 8.777311 6.675875 10.653155 9.246262 3.403356 3.931453 2.168529 2.180919 3.438468 1.096015 2.756274 8.186065 8.724315 10.861867 10.773739 7.800295 9.541418 6.796399 6.118345 10.274274 10.403768 11.754853 10.270169 8.647165 9.380509 5.025680 2.519693 4.346364 0.000000 6.695354 7.559095 7.245955 7.540459 10.995632 10.063152 12.380475 11.032839 8.663704 12.665186 11.638525 4.838589 4.614012 4.113804 2.180473 3.424148 2.723668 1.103738 10.060446 10.534851 13.059796 12.772394 10.051063 11.735949 8.807203 8.270792 12.144024 12.486423 13.745707 12.653674 11.075699 11.804458 5.576224 4.836056 3.746595 2.524257 0.000000 6.691232 7.668231 7.564037 7.175473 11.384294 10.295991 12.728272 11.453381 9.029985 13.067960 12.253670 4.839301 4.107679 4.620845 2.180426 2.712877 3.433461 1.103562 10.138826 10.700130 13.483081 12.972270 10.458464 12.033821 9.330826 8.723254 12.467838 13.035177 14.118229 13.269832 11.819921 12.426918 4.830574 5.582878 2.504247 3.760296 1.787596 0.000000 6.652564 8.038544 7.191948 7.218084 11.336192 10.405915 12.757835 11.188058 9.124968 13.237927 11.844271 4.807605 4.351935 4.336346 2.171780 3.087744 3.065423 1.107294 10.225257 10.974496 13.397482 13.060226 10.137019 11.766036 9.457929 8.611561 12.770230 13.146060 14.318967 12.907815 11.404231 11.873629 5.199864 5.173811 3.204829 3.165133 1.780272 1.780489 0.000000 C13H21NO2S2 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 0 266.27459999999985 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;10,11,7,8,6,9,5,2/E:(2,3)(4,5)(8,9);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;8.1/rA:39S3S1O1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s5;s2s6;s7;s8;s1;s12;s12;;s13s15;s14s15;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8003908 0.1229273 0.1208001 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= 61165 LenC2= 10188 LenP2D= 30562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1507.32094070914 -1507.51612603583 -0.195185326687 -1507.61548995016 -0.099363914335 -1505.98504755507 1.630442395096 -1507.81276183824 -1.827714283168 -1506.62682766310 1.185934175139 -1507.88151748746 -1.254689824362 -1506.99279846201 0.888719025451 -1507.91915421379 -0.926355751783 -1508.04202518349 -0.122870969697 -1508.03789256118 0.004132622309 -1508.04421969980 -0.006327138619 -1508.04506514405 -0.000845444249 -1508.04508711886 -0.000021974809 -1508.04509786919 -0.000010750337 -1508.04526934602 -0.000171476822 -1508.04527026512 -0.000000919102 -1508.04526558842 0.000004676701 -1508.04527077240 -0.000005183977 -1508.04527103129 -0.000000258898 -1508.04527106698 -0.000000035684 -1508.04527107304 -0.000000006065 -1508.04527107316 -0.000000000117 -1508.04527107352 -0.000000000362 -1508.04527107351 0.000000000009 -1508.04527107351 0.000000000005 -1508.04527107 26 1.502225197998e+03 -6.668825277968e+03 2.098684315537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 690000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.65D+04 1.26D+02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 3.57D+03 9.26D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.09D+01 3.42D-01. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.23D-03 6.13D-03. 69 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 7.55D-07 6.65D-05. 7 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.00D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.39D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.104 12.019 170.811 -9.840 -8.608 169.539 1218.940 112.058 441.541 -143.155 -5.855 448.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3258.600S Tue Oct 3 23:10:07 2017 -88.28044 -88.09167 -18.77795 -18.77368 -13.99091 -9.96539 -9.94459 -9.94009 -9.93891 -9.93158 -9.93119 -9.92209 -9.92134 -9.92001 -9.91500 -9.91066 -9.88300 -9.87887 -7.87305 -7.69072 -5.89352 -5.89129 -5.88895 -5.71452 -5.71036 -5.69942 -0.96644 -0.88223 -0.83667 -0.81217 -0.73720 -0.71980 -0.70564 -0.68525 -0.67038 -0.65665 -0.61860 -0.59907 -0.57909 -0.55857 -0.54564 -0.53428 -0.50347 -0.48314 -0.44604 -0.44010 -0.43067 -0.42995 -0.41437 -0.40806 -0.40434 -0.40064 -0.39655 -0.39304 -0.38677 -0.37999 -0.36010 -0.35362 -0.34313 -0.33960 -0.33835 -0.33275 -0.32677 -0.32007 -0.31405 -0.30840 -0.30475 -0.29015 -0.28574 -0.25840 -0.25563 -0.24985 -0.24628 -0.24524 -0.23835 -0.20451 -0.16256 -0.15089 -0.08023 -0.06512 -0.03127 -0.01126 -0.00336 0.03113 0.07072 0.07920 0.08512 0.08920 0.09670 0.10122 0.10909 0.11994 0.12068 0.12519 0.13318 0.13464 0.13918 0.14390 0.14794 0.15037 0.15972 0.16376 0.16798 0.17351 0.17525 0.18204 0.18605 0.18693 0.18874 0.19155 0.20242 0.20990 0.21640 0.22386 0.22669 0.23073 0.24776 0.25972 0.26768 0.27037 0.27119 0.27660 0.29538 0.30074 0.31007 0.31236 0.31497 0.32126 0.33015 0.33697 0.34108 0.34406 0.35080 0.35897 0.36716 0.37463 0.38119 0.38325 0.39535 0.39763 0.40153 0.40686 0.40830 0.41538 0.43045 0.44338 0.45310 0.46027 0.47050 0.47800 0.48559 0.49109 0.50471 0.51708 0.52632 0.55018 0.59431 0.59900 0.60272 0.60494 0.61277 0.64169 0.67009 0.67733 0.70437 0.71026 0.72622 0.73989 0.74986 0.76873 0.78527 0.79935 0.80851 0.82132 0.83344 0.87389 0.87539 0.89816 0.91441 0.92285 0.93724 0.94709 0.96592 0.96827 0.97925 0.98797 0.99342 1.01973 1.04076 1.05457 1.06489 1.06623 1.07144 1.07890 1.09284 1.11100 1.13065 1.14712 1.15161 1.16647 1.18581 1.19971 1.22018 1.25020 1.28343 1.31617 1.35554 1.37883 1.39669 1.42718 1.48612 1.52123 5.05703 5.07770 5.10163 5.14115 5.15281 5.24201 7.30021 7.36676 22.26392 22.49161 22.50352 22.54100 22.54848 22.55545 22.58974 22.63168 22.63211 22.64314 22.64948 22.67673 22.75391 31.53012 41.39128 41.42883 191.51973 191.60549 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 S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.814317 0.018031 -0.530483 -0.507469 -0.095243 -0.279596 -0.329635 -0.338532 -0.762678 -0.666917 -0.667633 -0.088100 -0.233015 -0.214297 0.451325 -0.362689 -0.358404 -0.797725 0.224962 0.216461 0.208341 0.197584 0.238688 0.199434 0.291564 0.319902 0.210622 0.226874 0.208739 0.204141 0.226165 0.212398 0.289287 0.277686 0.245377 0.244289 0.230865 0.230880 0.244482 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 S O O N C C C C C C C C C C C C C 0.814317 0.018031 -0.530483 -0.507469 -0.095243 0.161828 0.076290 0.099590 -0.151213 -0.020682 -0.024929 -0.088100 0.056273 0.063389 0.451325 -0.117313 -0.114115 -0.091498 0.00000 -9.03024002e-01 1.09328045e-01 -1.16589053e+00 4.64103597e+02 1.20190486e+01 1.70811300e+02 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