Gaussian 09 GINC-KIMIK2019 CBGUSER 000275716 EM64L-G09RevD.01 20-Mar-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 248.21629999999988 0 1 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9198.inp" -scrdir="/scratch/" chk=000275716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275716 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 4 10 5 28 7 7 8 19 20 9 11 21 22 12 23 24 13 14 25 26 27 29 30 31 16 32 17 33 16 17 18 34 35 36 37 38 1.453 1.4417 1.7448 1.7157 1.3686 1.0304 1.3038 1.5121 1.5363 1.1123 1.109 1.5108 1.5261 1.108 1.1083 1.527 1.1096 1.1103 1.3996 1.4008 1.0946 1.0983 1.096 1.0979 1.097 1.0957 1.3956 1.0965 1.3936 1.0973 1.4051 1.407 1.4921 1.088 1.088 1.1014 1.099 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 19 5 5 6 6 6 6 11 11 21 7 7 7 12 12 23 1 1 13 8 8 8 25 25 26 9 9 9 29 29 30 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 10 4 10 10 5 28 28 7 8 19 20 19 20 20 6 9 9 11 21 22 21 22 22 12 23 24 23 24 24 13 14 14 25 26 27 26 27 27 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 118.8355 101.334 110.1883 109.5441 110.7669 104.9096 112.5823 121.1753 120.8999 123.044 112.4097 110.372 108.8947 109.448 110.0885 105.3905 115.7402 126.8967 117.354 112.3309 109.9683 108.9169 109.8315 109.7256 105.8576 111.703 110.2378 109.9665 109.5794 110.286 104.8497 120.3972 119.7442 119.858 111.4686 111.256 111.6024 107.8105 107.7373 106.7398 111.25 112.0833 111.2245 106.74 107.6677 107.6358 120.1717 120.0672 119.761 120.2485 119.883 119.8679 119.5917 120.2515 120.1528 120.0919 119.7878 120.1203 120.037 119.8939 120.0691 110.6293 112.534 112.5241 106.9765 106.9625 106.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 4 4 1 28 4 4 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 5 5 5 6 6 6 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 14 14 1 1 13 13 10 10 32 32 10 10 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 5 28 5 28 5 28 13 14 13 14 13 14 7 7 6 9 5 9 5 9 5 9 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 38 -176.9272 28.6915 56.6945 -97.6868 -62.2439 143.3748 -174.9232 4.8011 -41.372 138.3524 76.7406 -103.535 -166.1557 -11.6951 -178.1101 3.0204 113.1609 -67.8571 -9.3397 169.6423 -124.5744 54.4077 -68.6357 54.0117 169.5963 54.385 177.0323 -67.3831 169.7778 -67.5749 48.0097 -74.9482 162.9687 47.8459 106.1984 -15.8848 -131.0076 177.1199 56.7454 -62.361 54.3954 -65.9791 174.9145 -61.5741 178.0514 58.945 -60.1015 59.3234 179.8747 62.3592 -178.2159 -57.6646 177.2867 -63.2884 57.263 179.3734 -0.7219 -0.3507 179.554 -179.3516 0.3503 0.3743 -179.9238 0.0702 -179.9245 -179.8348 0.1705 -0.1169 179.8628 -179.8188 0.1608 0.1868 -179.8185 179.4569 -0.5484 -0.1634 179.857 -179.4343 0.5861 -89.8638 29.7379 150.559 89.4022 -150.9961 -30.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10410 LenP2D= 32620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00341 0.00401 0.00419 0.00550 0.00707 0.00764 0.00868 0.01553 0.01575 0.01844 0.01940 0.02029 0.02074 0.02090 0.02104 0.02114 0.02127 0.02153 0.02298 0.03637 0.03942 0.04115 0.04819 0.05385 0.05470 0.05509 0.05541 0.05585 0.05611 0.06074 0.06773 0.07162 0.07313 0.08421 0.09539 0.09654 0.10399 0.11093 0.12289 0.12317 0.13033 0.13365 0.13423 0.15485 0.15943 0.15967 0.15999 0.16000 0.16001 0.16004 0.16005 0.16007 0.16013 0.16026 0.16034 0.16203 0.17205 0.18230 0.21931 0.21996 0.22275 0.22688 0.22788 0.23726 0.24301 0.24338 0.24961 0.25003 0.25201 0.27364 0.28762 0.29630 0.29958 0.30076 0.31543 0.32395 0.32553 0.32650 0.32719 0.32794 0.32816 0.33330 0.33551 0.33776 0.33789 0.33842 0.33934 0.33984 0.34026 0.34078 0.34150 0.34227 0.34316 0.34729 0.35047 0.35367 0.41334 0.41818 0.41911 0.42971 0.45035 0.45695 0.45986 0.47423 0.56451 0.67456 0.95098 RFO step: Lambda=-1.50695096D-08. 1 2 0.00094774 0.00000028 0.00000016 0.00000003 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 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 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 3.07825 3.07538 3.69057 3.53997 2.61609 1.98089 2.49768 2.86341 2.94214 2.08781 2.09755 2.88009 2.91692 2.09524 2.09288 2.93844 2.08686 2.10372 2.65155 2.65236 2.08909 2.08821 2.08958 2.08634 2.08733 2.08739 2.66867 2.06765 2.66778 2.06852 2.68370 2.68508 2.86824 2.07118 2.07112 2.09254 2.08577 2.08565 2.12779 1.77398 1.91953 1.95563 1.88970 1.76111 1.92575 1.80387 2.06318 2.10370 1.98806 1.89183 1.89244 1.91384 1.89568 1.87899 2.04168 2.15205 2.08923 1.97272 1.91401 1.88722 1.91900 1.91304 1.85383 1.97491 1.90667 1.91091 1.91715 1.89693 1.85330 2.06139 2.06260 2.15885 1.93979 1.94300 1.93374 1.88800 1.88515 1.87158 1.93553 1.93768 1.92928 1.88242 1.88611 1.89106 2.05143 2.10060 2.13098 2.05204 2.10358 2.12731 2.07315 2.10510 2.10488 2.11577 2.08175 2.08566 2.11507 2.08192 2.08620 1.93294 1.94732 1.94769 1.87228 1.87256 1.88765 2.95706 0.73503 0.65773 -1.56430 -1.34928 2.71188 -2.72756 0.38717 -0.36384 2.75089 1.69195 -1.47650 -2.72072 -0.65112 -3.10007 0.01805 1.99511 -1.12390 -0.14036 3.02381 -2.17541 0.98876 -1.16080 0.98711 3.00136 0.96253 3.11045 -1.15849 3.01153 -1.12374 0.89051 -1.21826 2.92327 0.90051 1.89925 -0.24241 -2.26517 3.13887 1.03292 -1.04821 0.99373 -1.11222 3.08983 -1.03792 3.13932 1.05818 -1.12827 0.96419 3.06337 1.00756 3.10002 -1.08399 3.02829 -1.16244 0.93674 3.11684 -0.00501 0.00371 -3.11814 -3.11575 0.00186 -0.00264 3.11497 0.00316 -3.13707 3.12464 -0.01558 -0.00533 3.13235 -3.12259 0.01509 -0.01071 3.12951 3.11951 -0.02345 0.01183 -3.12584 -3.11839 0.02713 -1.56389 0.52043 2.63438 1.56612 -2.63275 -0.51880 0.00001 -0.00004 -0.00003 0.00002 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00058 0.00066 0.00063 0.00071 0.00063 0.00072 0.00045 0.00044 0.00041 0.00040 0.00039 0.00038 0.00028 0.00035 -0.00004 0.00009 -0.00005 -0.00018 0.00000 -0.00012 -0.00003 -0.00015 0.00008 0.00006 0.00008 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00031 -0.00024 -0.00027 -0.00018 -0.00011 -0.00014 -0.00045 -0.00047 -0.00045 -0.00043 -0.00045 -0.00043 -0.00046 -0.00047 -0.00046 0.00061 0.00059 0.00062 0.00057 0.00055 0.00058 0.00054 0.00051 0.00055 0.00003 -0.00005 0.00004 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 -0.00002 -0.00003 0.00006 0.00005 0.00005 0.00006 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 3.07825 3.07535 3.69016 3.53995 2.61632 1.98085 2.49774 2.86343 2.94215 2.08781 2.09755 2.88000 2.91692 2.09523 2.09288 2.93846 2.08687 2.10371 2.65153 2.65234 2.08908 2.08820 2.08957 2.08633 2.08732 2.08737 2.66866 2.06765 2.66778 2.06852 2.68369 2.68508 2.86824 2.07118 2.07112 2.09253 2.08576 2.08565 2.12771 1.77405 1.91959 1.95563 1.88973 1.76102 1.92557 1.80408 2.06309 2.10359 1.98806 1.89182 1.89248 1.91381 1.89567 1.87900 2.04157 2.15217 2.08921 1.97268 1.91401 1.88723 1.91900 1.91305 1.85384 1.97492 1.90666 1.91098 1.91710 1.89692 1.85329 2.06137 2.06261 2.15886 1.93979 1.94298 1.93372 1.88802 1.88516 1.87158 1.93551 1.93774 1.92923 1.88239 1.88614 1.89108 2.05143 2.10059 2.13099 2.05204 2.10361 2.12728 2.07316 2.10509 2.10488 2.11577 2.08176 2.08566 2.11506 2.08191 2.08621 1.93293 1.94732 1.94769 1.87229 1.87257 1.88765 2.95763 0.73569 0.65835 -1.56359 -1.34865 2.71260 -2.72711 0.38760 -0.36343 2.75129 1.69234 -1.47612 -2.72044 -0.65077 -3.10011 0.01814 1.99506 -1.12407 -0.14036 3.02369 -2.17544 0.98861 -1.16072 0.98717 3.00144 0.96257 3.11046 -1.15845 3.01156 -1.12373 0.89054 -1.21857 2.92303 0.90024 1.89907 -0.24251 -2.26530 3.13842 1.03245 -1.04866 0.99329 -1.11267 3.08940 -1.03837 3.13884 1.05773 -1.12765 0.96478 3.06399 1.00813 3.10057 -1.08341 3.02883 -1.16192 0.93728 3.11687 -0.00506 0.00375 -3.11818 -3.11580 0.00186 -0.00270 3.11496 0.00314 -3.13710 3.12470 -0.01554 -0.00527 3.13241 -3.12259 0.01509 -0.01070 3.12954 3.11951 -0.02343 0.01180 -3.12588 -3.11841 0.02710 -1.56402 0.52030 2.63425 1.56598 -2.63289 -0.51894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.003310 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597549e-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 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 4 10 5 28 7 7 8 19 20 9 11 21 22 12 23 24 13 14 25 26 27 29 30 31 16 32 17 33 16 17 18 34 35 36 37 38 1.6289 1.6274 1.953 1.8733 1.3844 1.0482 1.3217 1.5152 1.5569 1.1048 1.11 1.5241 1.5436 1.1088 1.1075 1.555 1.1043 1.1132 1.4031 1.4036 1.1055 1.105 1.1058 1.104 1.1046 1.1046 1.4122 1.0942 1.4117 1.0946 1.4202 1.4209 1.5178 1.096 1.096 1.1073 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 19 5 5 6 6 6 6 11 11 21 7 7 7 12 12 23 1 1 13 8 8 8 25 25 26 9 9 9 29 29 30 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 10 4 10 10 5 28 28 7 8 19 20 19 20 20 6 9 9 11 21 22 21 22 22 12 23 24 23 24 24 13 14 14 25 26 27 26 27 27 29 30 31 30 31 31 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 121.9135 101.6415 109.9807 112.0491 108.2716 100.9042 110.3374 103.3544 118.2118 120.5329 113.9074 108.3939 108.4286 109.6551 108.6142 107.6582 116.9794 123.3032 119.7039 113.0283 109.6647 108.1295 109.9504 109.609 106.2165 113.154 109.2442 109.4873 109.8448 108.6861 106.186 118.1092 118.1783 123.6932 111.1418 111.3258 110.7951 108.1745 108.0111 107.2338 110.8975 111.021 110.5395 107.855 108.0661 108.3495 117.5383 120.3554 122.0963 117.5731 120.5262 121.8858 118.7827 120.6133 120.6007 121.2249 119.2755 119.4996 121.1843 119.285 119.5303 110.7494 111.5732 111.5945 107.2737 107.2899 108.1543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 4 4 1 28 4 4 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 5 5 5 6 6 6 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 14 14 1 1 13 13 10 10 32 32 10 10 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 5 28 5 28 5 28 13 14 13 14 13 14 7 7 6 9 5 9 5 9 5 9 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 169.4269 42.1144 37.6849 -89.6275 -77.3081 155.3795 -156.2779 22.183 -20.8467 157.6142 96.9418 -84.5974 -155.8857 -37.3063 -177.6211 1.0342 114.3116 -64.3945 -8.0421 173.2518 -124.6419 56.652 -66.5089 56.5575 171.9655 55.1491 178.2154 -66.3765 172.5481 -64.3855 51.0225 -69.8012 167.4908 51.5952 108.8191 -13.8889 -129.7845 179.8443 59.1822 -60.0581 56.9364 -63.7257 177.034 -59.4682 179.8697 60.6294 -64.6449 55.2441 175.5179 57.7289 177.6179 -62.1082 173.5084 -66.6026 53.6712 178.5818 -0.2872 0.2125 -178.6565 -178.5195 0.1065 -0.1512 178.4748 0.1809 -179.7409 179.0288 -0.8929 -0.3051 179.4704 -178.9112 0.8644 -0.6137 179.3079 178.7346 -1.3439 0.6778 -179.0972 -178.6706 1.5544 -89.6043 29.8182 150.9388 89.7321 -150.8454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21629999999988 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452979 0.000000 1.441712 2.492044 0.000000 1.744822 2.480328 2.608828 0.000000 2.598351 3.708712 3.022331 1.368588 0.000000 4.931023 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224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74091 1.22757 0.97501 1.00597 1.15757 0.37802 1.79837 1.80038 1.80060 0.20876 0.20801 0.20709 0.73023 0.75435 0.76005 0.46760 0.42428 0.21289 1.13251 0.85907 0.95519 1.02013 1.22147 1.11611 1.07961 0.46218 0.37903 0.35787 1.13254 0.85903 0.95954 1.01715 1.21994 1.18999 0.99995 0.43628 0.41631 0.28035 1.15927 0.83105 0.81444 0.85491 0.97517 1.01659 1.07696 0.29771 0.27918 0.36344 1.15978 0.83021 0.89139 0.73004 1.05795 0.88508 0.96706 0.13099 0.08970 0.19522 1.17428 0.81416 0.72543 0.66703 0.93148 0.86051 0.88279 0.22340 0.07612 0.14668 1.17438 0.81414 0.76227 0.34810 0.85013 0.85591 0.85447 0.01376 0.04785 0.07870 1.17429 0.81429 0.72616 0.60753 0.88564 0.87117 0.90221 0.12889 0.10758 0.15544 1.17422 0.81425 0.72259 0.64263 0.89975 0.91654 0.87433 0.20280 0.20330 0.07276 1.17418 0.81392 0.74892 0.52210 0.87239 0.88233 0.93675 0.07225 0.02363 0.05316 1.17422 0.81436 0.72692 0.67004 0.88556 0.91982 0.91645 0.15036 0.21204 0.21561 1.17421 0.81436 0.72528 0.68342 0.93157 0.92574 0.86548 0.22105 0.22222 0.12365 1.17439 0.81398 0.75978 0.51431 0.87243 0.85783 0.88300 0.14337 -0.00713 0.15271 1.17438 0.81400 0.75531 0.54266 0.84479 0.89472 0.87831 0.06040 0.14241 0.15142 1.17443 0.81400 0.76563 0.36275 0.84701 0.86253 0.86940 -0.02833 -0.03497 -0.11811 1.17435 0.81403 0.75204 0.54362 0.85781 0.88717 0.88800 0.11267 0.19755 0.17078 1.17435 0.81404 0.75230 0.53893 0.87472 0.87044 0.88719 0.20896 0.08634 0.16874 1.17415 0.81431 0.72433 0.72592 0.90851 0.90620 0.93859 0.19289 0.18334 0.24845 0.50849 0.27127 0.51286 0.27418 0.51666 0.28178 0.51458 0.27491 0.51138 0.25243 0.51095 0.27227 0.51568 0.27027 0.51343 0.25313 0.51421 0.27256 0.48140 0.17998 0.51403 0.25042 0.51422 0.25903 0.51436 0.25517 0.50819 0.21551 0.50757 0.20843 0.51804 0.23370 0.51781 0.23315 0.50769 0.24904 0.51139 0.25629 0.51136 0.25613 -0.7586 -5.7815 1.6018 6.0471 -92.4707 -129.2877 -117.4229 -10.3358 -0.2591 5.6555 20.5897 -16.2273 -4.3624 -10.3358 -0.2591 5.6555 9.7549 -82.8289 -27.8597 -8.3766 -24.6409 13.2297 3.4322 -23.3636 -11.1845 -3.2027 -4568.2492 -2505.3436 -753.7342 -188.3713 113.4996 -154.5514 -85.7052 58.4617 -46.9579 -1141.2018 -894.0713 -547.6702 0.5298 -7.9900 -36.6210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628941 0.000000 1.627420 2.846885 0.000000 1.952965 2.784134 2.974699 0.000000 2.758594 3.991883 3.183302 1.384374 0.000000 5.104333 6.373023 5.084761 3.717553 2.420756 0.000000 3.991623 5.061828 4.293424 2.350013 1.321714 1.515250 0.000000 6.241579 7.452715 6.441584 4.691324 3.511871 1.556912 2.575280 0.000000 4.715262 5.372781 5.227927 2.863090 2.506358 2.628205 1.524080 3.250835 0.000000 1.873272 2.871930 2.840643 2.950819 3.434367 5.603120 4.735642 6.444843 5.685341 0.000000 6.134271 7.349690 6.565023 4.695851 3.660939 2.585882 3.172960 1.543570 3.975889 5.904553 0.000000 5.140024 5.563286 6.042676 3.200786 3.218729 3.649820 2.569903 3.744769 1.554956 5.817946 3.994267 0.000000 2.820418 4.110809 3.100756 3.770293 3.754809 5.504869 4.998236 6.315630 6.213301 1.403138 5.721820 6.506839 0.000000 2.821757 3.151392 4.090784 3.633652 4.363183 6.555094 5.578850 7.197672 6.315100 1.403567 6.467143 6.111908 2.474636 0.000000 4.670329 5.440572 5.399703 5.412522 5.603364 7.275135 6.753180 7.687749 7.807002 2.797292 6.666004 7.653114 2.467888 2.467627 0.000000 4.131665 5.244920 4.491915 4.948302 4.889831 6.414319 6.050721 6.980339 7.277130 2.407356 6.125702 7.394838 1.412198 2.835937 1.420153 0.000000 4.132442 4.541086 5.216257 4.846620 5.366195 7.325884 6.533558 7.779273 7.363809 2.407765 6.820288 7.054817 2.836657 1.411729 1.420886 2.445184 0.000000 6.188085 6.911367 6.868684 6.849391 6.960345 8.421760 8.033300 8.652980 9.099384 4.314946 7.475143 8.847074 3.856869 3.856551 1.517807 2.552632 2.553101 0.000000 4.876264 6.318716 4.653864 3.855927 2.471814 1.104824 2.138486 2.191291 3.530956 5.179853 2.797163 4.509470 4.836584 6.252126 6.698322 5.699424 6.928354 7.810591 0.000000 5.698876 6.906177 5.472905 4.370883 3.160130 1.109975 2.142753 2.181569 2.863596 6.434183 3.523250 4.139835 6.343961 7.454937 8.264104 7.335554 8.304687 9.444352 1.787922 0.000000 6.679132 7.715744 7.010979 4.936396 3.945420 2.194337 2.808435 1.108754 2.918865 7.030539 2.186287 3.231027 7.083804 7.676350 8.391434 7.792887 8.329874 9.381353 3.105124 2.542667 0.000000 7.107519 8.398708 7.125938 5.673506 4.411955 2.173389 3.498904 1.107505 4.195208 7.274755 2.180962 4.793131 6.982737 8.100343 8.383349 7.584449 8.613710 9.269041 2.545558 2.431098 1.772500 0.000000 5.719790 6.415001 6.058227 3.924033 3.374594 2.668109 2.156804 3.087717 1.104320 6.697693 4.142323 2.191638 7.114985 7.378302 8.754574 8.160076 8.388578 10.008109 3.719235 2.556198 2.527786 3.849381 0.000000 4.421102 4.851416 4.892966 2.762141 2.784209 3.406493 2.166596 4.279697 1.113242 5.701933 5.016421 2.183206 6.370202 6.345706 8.083869 7.552755 7.532761 9.461670 4.180847 3.468193 3.992682 5.173712 1.773195 0.000000 7.155201 8.308987 7.652951 5.673440 4.720712 3.546873 4.165482 2.199017 4.748838 6.825283 1.105501 4.544052 6.639185 7.258524 7.315192 6.894186 7.486879 7.966584 3.819280 4.360572 2.522310 2.532410 4.790252 5.836078 0.000000 5.458204 6.541152 6.129287 3.951519 3.161810 2.850750 2.867444 2.200984 3.550468 5.203386 1.105034 3.284540 5.236235 5.618851 6.055413 5.672917 6.024957 6.938814 3.137637 3.881216 2.568234 3.108839 3.967198 4.538317 1.790337 0.000000 6.022346 7.379251 6.305964 4.881966 3.768280 2.849744 3.572323 2.194822 4.672024 5.582441 1.105760 4.843709 5.153975 6.237273 6.096604 5.437391 6.463196 6.834373 2.611575 3.814472 3.108595 2.534794 4.920574 5.624181 1.789074 1.779841 0.000000 2.420448 2.746081 3.342030 1.048241 2.094593 4.120844 2.643099 5.138692 2.638021 3.786080 5.356367 3.043325 4.708416 4.363122 6.346193 5.926930 5.660054 7.797211 4.443595 4.570977 5.200956 6.124991 3.677700 2.161349 6.297280 4.624896 5.679170 0.000000 5.809740 6.386130 6.687069 3.881635 3.632791 3.571310 2.877872 3.206873 2.204883 6.213108 3.285457 1.104042 6.749027 6.471873 7.717980 7.483886 7.238912 8.785491 4.441677 4.161532 2.598376 4.225231 2.529445 3.106825 3.639284 2.638640 4.257710 3.950039 0.000000 4.436150 4.743801 5.561687 2.593766 2.978442 4.079166 2.807885 4.296764 2.206846 4.989904 4.231513 1.104568 5.816733 5.133067 6.799593 6.667191 6.088026 8.008698 4.740585 4.732498 4.000153 5.396156 3.113324 2.576383 4.844477 3.316295 4.934426 2.542441 1.785159 0.000000 5.876059 6.056421 6.810105 4.000734 4.196124 4.573129 3.519149 4.627913 2.200744 6.688306 4.975561 1.104598 7.482893 6.889104 8.581829 8.392544 7.874885 9.777665 5.500418 4.893933 3.935938 5.611768 2.552249 2.485114 5.409846 4.303150 5.884954 3.602259 1.787576 1.791205 0.000000 2.925686 4.414345 2.635754 3.848562 3.560750 5.064378 4.735302 6.031322 6.065672 2.172019 5.650271 6.611012 1.094151 3.455185 3.469394 2.198519 3.930343 4.749447 4.275763 5.787580 6.869723 6.591509 6.873041 6.202859 6.635053 5.332965 5.022656 4.740433 6.871571 6.066774 7.606378 0.000000 2.931033 2.697611 4.411126 3.614898 4.623836 6.922455 5.765747 7.572603 6.251656 2.174607 6.921797 5.917201 3.456740 1.094613 3.468415 3.930117 2.196292 4.747752 6.772449 7.774953 7.911964 8.548837 7.348188 6.162862 7.692569 5.980792 6.849709 4.124450 6.390858 4.869770 6.552900 4.342462 0.000000 4.990313 6.213486 5.080821 5.760338 5.489790 6.693657 6.564334 7.205355 7.897891 3.403631 6.343669 8.108784 2.170103 3.931947 2.179682 1.096022 3.439088 2.755527 5.855711 7.582762 8.112762 7.667194 8.698189 8.239275 7.065977 6.065576 5.507100 6.758971 8.114692 7.470571 9.148266 2.529743 5.026065 0.000000 4.991248 5.134135 6.189207 5.605568 6.231906 8.191093 7.342540 8.538917 8.041114 3.404017 7.500792 7.553278 3.932616 2.169760 2.180649 3.439132 1.095992 2.756563 7.867292 9.190556 9.013701 9.405247 9.078093 8.207999 8.069835 6.644183 7.215184 6.340216 7.712069 6.535028 8.292064 5.026220 2.526222 4.345789 0.000000 6.654530 7.445448 7.399188 7.018023 7.019202 8.259305 7.967238 8.292273 9.007765 4.809185 6.995601 8.653921 4.346808 4.346827 2.172736 3.079436 3.080753 1.107323 7.696317 9.321248 8.998165 8.875503 9.862070 9.486902 7.355286 6.496752 6.370428 7.991112 8.459421 7.868854 9.591329 5.200343 5.199656 3.188155 3.191819 0.000000 6.676495 7.511072 7.122465 7.469504 7.462605 8.801941 8.543972 9.081545 9.719309 4.836182 7.949939 9.601648 4.108755 4.615463 2.180352 2.715931 3.427560 1.103740 8.078938 9.784077 9.895791 9.600969 10.591194 10.081453 8.459331 7.535227 7.191080 8.439910 9.534293 8.814324 10.573783 4.832264 5.575955 2.509005 3.750116 1.780516 0.000000 6.677099 7.168442 7.475024 7.420454 7.697904 9.307039 8.799663 9.543606 9.766477 4.836509 8.352233 9.412161 4.616026 4.108659 2.180573 3.427435 2.716108 1.103681 8.752493 10.334395 10.209786 10.215221 10.720408 10.070229 8.818873 7.731508 7.786021 8.304817 9.394244 8.501915 10.277986 5.577822 4.829859 3.750075 2.508865 1.780654 1.787587 0.000000 0.4589125 0.2190859 0.1774291 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= 222 222 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10211 LenP2D= 31611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.54D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.34495241347 -1163.22102377535 0.123928638124 -1163.77722525407 -0.556201478722 -1163.80736431556 -0.030139061492 -1164.00607625803 -0.198711942468 -1164.03128302665 -0.025206768620 -1164.03654658990 -0.005263563253 -1164.03690496987 -0.000358379972 -1164.03694385304 -0.000038883163 -1164.03694864713 -0.000004794096 -1164.03678065768 0.000167989454 -1164.03678177595 -0.000001118270 -1164.03678125497 0.000000520974 -1164.03678212909 -0.000000874119 -1164.03678216395 -0.000000034857 -1164.03678216555 -0.000000001604 -1164.03678216577 -0.000000000218 -1164.03678216579 -0.000000000019 -1164.03678216580 -0.000000000007 -1164.03678217 19 1.161022221762e+03 -5.770561135694e+03 1.925028849467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98472358e-01 -2.27461827e+00 6.30187225e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026598216 -0.095045025 0.045679826 0.038975942 0.116741273 0.130303679 -0.021606638 0.058943877 -0.181060889 -0.037276645 -0.022511695 0.009368090 0.007404209 -0.007117557 -0.004878502 0.000896531 0.002839911 -0.011243622 -0.006699695 -0.004766450 -0.014149985 -0.008185426 -0.006420435 -0.002223943 -0.004330100 0.006477206 -0.004020360 0.038141320 -0.050008248 0.001905591 0.003018134 -0.000465825 0.004034315 -0.000180431 -0.002020381 0.010663790 -0.013028114 0.000453062 -0.015362924 -0.003104986 0.014655615 0.015086086 0.005586699 -0.003806182 0.000309447 -0.000612601 0.000936922 -0.000324745 0.000649914 -0.000845188 -0.001455060 0.009283288 -0.009656554 0.000120415 -0.000573793 0.001736525 0.005147572 -0.002448694 -0.000467831 0.001425117 -0.000703864 -0.000110461 -0.000323929 -0.000014631 -0.000014673 0.000074970 0.004097705 -0.000610010 -0.000605923 0.001006661 0.001705032 0.001358491 -0.001378504 -0.006264866 0.003527274 0.001771630 0.003002357 0.003044717 0.003852056 -0.001075520 -0.005270584 0.008602552 0.007797045 0.002381450 -0.000294839 -0.003847024 0.000070253 0.004770211 0.002027239 0.001865014 -0.004517800 0.002033531 0.003860077 0.000658357 0.001647875 0.001516654 -0.001561529 0.000367014 -0.001645926 0.000404081 -0.003257217 -0.003432559 0.003589907 -0.000042369 0.003102677 -0.000929517 -0.003639431 0.002096013 -0.000770781 -0.001070757 -0.003484129 0.002107601 0.001699212 0.002541564 0.181060889 0.027954152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.11193575607 -1164.11195080468 -0.000015048613 -1164.11194562582 0.000005178859 -1164.11195105972 -0.000005433894 -1164.11195124861 -0.000000188894 -1164.11195126248 -0.000000013865 -1164.11195126968 -0.000000007201 -1164.11195126998 -0.000000000304 -1164.11195127000 -0.000000000022 -1164.11195127002 -0.000000000022 -1164.11195127 10 1.159209243251e+03 -5.642189337953e+03 1.862429315793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.288090 -18.764053 -18.762294 -14.059044 -14.036543 -9.956590 -9.951292 -9.938986 -9.932976 -9.931964 -9.925299 -9.924733 -9.918520 -9.906707 -9.903410 -9.902260 -9.897571 -9.883404 -7.879830 -5.899808 -5.897844 -5.896859 -0.970905 -0.923260 -0.876304 -0.805813 -0.769446 -0.731223 -0.706118 -0.699185 -0.698898 -0.660719 -0.631593 -0.603131 -0.584219 -0.572639 -0.548557 -0.535111 -0.516881 -0.482694 -0.458832 -0.446837 -0.439629 -0.423866 -0.414235 -0.407230 -0.402224 -0.397515 -0.391365 -0.388779 -0.388573 -0.371376 -0.361631 -0.355365 -0.351618 -0.338624 -0.335127 -0.332631 -0.325354 -0.320479 -0.309646 -0.303496 -0.301451 -0.291537 -0.261765 -0.248600 -0.248304 -0.239923 -0.238792 -0.236049 -0.225418 -0.203118 -0.098905 -0.073184 -0.058132 -0.041133 -0.020480 0.009391 0.021544 0.049058 0.078267 0.083714 0.084324 0.088557 0.099799 0.101389 0.115374 0.119861 0.125331 0.129224 0.140118 0.142226 0.144150 0.148097 0.151558 0.151975 0.163259 0.167569 0.169258 0.171736 0.175317 0.178640 0.190267 0.193140 0.197983 0.202129 0.209624 0.220123 0.233070 0.242664 0.250218 0.253678 0.263368 0.270937 0.276085 0.283293 0.292177 0.298040 0.305166 0.311265 0.316631 0.325072 0.326413 0.336443 0.339959 0.348457 0.352764 0.363596 0.367131 0.377452 0.380346 0.387795 0.399291 0.404378 0.407186 0.409800 0.411438 0.420996 0.434936 0.448511 0.457004 0.467362 0.473712 0.479947 0.490638 0.497836 0.516673 0.524073 0.527958 0.545254 0.572959 0.584787 0.605204 0.612694 0.613880 0.638723 0.644904 0.656863 0.680989 0.701705 0.717027 0.721370 0.743058 0.751794 0.776731 0.794959 0.811392 0.829616 0.841676 0.879605 0.886235 0.897663 0.918707 0.926570 0.945148 0.962990 0.967378 0.981887 0.999127 1.008805 1.014140 1.031048 1.037521 1.045223 1.073108 1.075867 1.079237 1.088539 1.103203 1.113793 1.131944 1.140869 1.160020 1.162898 1.187496 1.206017 1.213067 1.257329 1.319240 1.342788 1.351538 1.364708 1.426990 1.442360 1.479043 1.562515 5.081562 5.088874 5.143277 7.407880 22.274683 22.426914 22.513053 22.548719 22.555564 22.589200 22.596961 22.632601 22.638396 22.643941 22.661662 22.684553 22.761792 31.407119 31.517350 41.435128 41.448321 191.649046 121.097934 29.118820 29.118975 22.047977 22.046102 15.953207 15.956607 15.956801 15.954580 15.954599 15.955022 15.955007 15.957463 15.955985 15.956970 15.959160 15.957609 15.957630 18.406263 17.468286 17.474567 17.476356 2.506270 2.127475 2.856211 1.536241 1.785713 1.673765 1.519412 1.528348 1.604132 1.871047 1.504743 2.175325 1.410991 1.463925 1.477563 1.567239 1.504032 1.462356 1.243359 1.706118 1.366100 1.626709 1.181554 1.053904 1.479034 1.180902 1.644525 1.754162 0.965503 1.230351 1.190918 1.193802 1.174788 1.068095 1.478290 1.204003 1.404327 1.357949 1.153008 1.254736 1.238718 1.133330 2.049992 1.253393 1.952753 1.503859 2.177100 2.219752 2.029746 1.873134 2.946443 2.137900 1.398232 1.983972 2.543009 2.764686 2.928918 1.316303 1.729007 1.003715 1.081039 1.172425 0.954275 1.236668 1.186774 1.088112 1.125130 1.383030 1.318868 1.353083 1.258224 1.301191 1.035330 1.238032 1.163590 1.091373 1.097923 1.354036 1.288137 1.504622 0.876354 1.285280 1.222069 1.211196 1.223503 1.336812 1.312765 1.271958 1.202805 1.209110 1.331871 1.370887 1.249003 1.382637 1.386237 1.310677 1.613215 1.510001 1.491663 1.605952 1.858982 1.394147 1.581130 2.118624 1.541328 1.832784 1.724837 1.557599 2.250985 2.013515 2.440054 2.341191 1.824427 1.786113 2.080557 2.128149 2.128905 2.152713 2.264963 2.427127 1.800452 2.027225 2.050113 2.384705 2.302516 2.547342 2.489464 2.186937 1.796998 2.520728 3.403096 2.380743 2.646856 2.277561 2.102819 2.197991 2.322026 2.437190 2.255184 2.441097 2.186420 2.543498 2.446442 2.630457 2.571438 2.624162 2.716925 3.110562 2.977028 2.829559 2.936330 2.947960 2.999059 2.964865 3.029829 3.019740 3.068491 2.948700 2.842751 2.932600 2.769772 3.099690 2.656879 2.704196 2.578457 2.698663 2.770863 2.647188 2.713766 2.649416 2.650739 2.685118 2.912443 2.717014 2.811221 2.549473 2.836802 2.828437 3.110682 2.903653 4.245797 3.528378 3.950899 4.636251 13.890915 13.807979 13.880312 29.743776 57.408110 57.420345 57.411651 57.412809 57.407978 57.403264 57.402392 57.374573 57.383532 57.386734 57.381144 57.396068 57.383392 80.083077 80.056116 105.855122 105.853183 495.407948 1.159209243251D+03 PT5246.700S 2018-03-20T04:19:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.142336 -0.583164 -0.511090 -0.668722 0.062584 -0.501869 0.200309 -0.373191 -0.523155 -0.099629 -0.685376 -0.686966 -0.164679 -0.258388 0.485669 -0.398008 -0.376009 -0.816691 0.220243 0.212960 0.201556 0.210505 0.236184 0.216776 0.214042 0.233439 0.213228 0.338622 0.235549 0.226744 0.230462 0.276306 0.284007 0.248256 0.249048 0.243274 0.232328 0.232509 0.00000 -9.95659 -9.95129 -9.93899 -9.93298 -9.93196 -9.92530 -9.92473 -9.91852 -9.90671 -9.90341 -9.90226 -9.89757 -9.88340 -7.87983 -5.89981 -5.89784 -5.89686 -0.97091 -0.92326 -0.87630 -0.80581 -0.76945 -0.73122 -0.70612 -0.69918 -0.69890 -0.66072 -0.63159 -0.60313 -0.58422 -0.57264 -0.54856 -0.53511 -0.51688 -0.48269 -0.45883 -0.44684 -0.43963 -0.42387 -0.41423 -0.40723 -0.40222 -0.39752 -0.39136 -0.38878 -0.38857 -0.37138 -0.36163 -0.35536 -0.35162 -0.33862 -0.33513 -0.33263 -0.32535 -0.32048 -0.30965 -0.30350 -0.30145 -0.29154 -0.26176 -0.24860 -0.24830 -0.23992 -0.23879 -0.23605 -0.22542 -0.20312 -0.09891 -0.07318 -0.05813 -0.04113 -0.02048 0.00939 0.02154 0.04906 0.07827 0.08371 0.08432 0.08856 0.09980 0.10139 0.11537 0.11986 0.12533 0.12922 0.14012 0.14223 0.14415 0.14810 0.15156 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74108 1.22730 0.97868 1.00411 1.15145 0.58780 1.79765 1.79679 1.79572 0.21005 0.20907 0.20811 0.69673 0.69709 0.69636 0.53965 0.43604 0.26842 1.13287 0.85889 0.98033 1.01569 1.21003 1.01653 1.03250 0.49991 0.38751 0.40871 1.13288 0.85888 0.98234 1.01581 1.20912 1.21566 0.82925 0.49061 0.49164 0.29059 1.15981 0.83046 0.86462 0.90670 0.95277 0.94561 0.99445 0.28093 0.20126 0.36624 1.15985 0.83017 0.89605 0.75108 1.01874 0.89692 0.96729 0.14122 0.13806 0.19398 1.17428 0.81419 0.72552 0.66846 0.93068 0.85759 0.88334 0.20447 0.08092 0.15128 1.17448 0.81410 0.76953 0.35948 0.83229 0.83678 0.85360 -0.00783 0.08888 0.08309 1.17432 0.81430 0.72577 0.61696 0.88335 0.85766 0.90349 0.13612 0.09626 0.15555 1.17426 0.81425 0.72246 0.65306 0.90620 0.90735 0.86166 0.21039 0.18461 0.07183 1.17444 0.81391 0.75142 0.57862 0.81108 0.82555 0.93999 0.07710 0.07783 -0.01339 1.17425 0.81438 0.72536 0.68166 0.88354 0.90705 0.91299 0.15840 0.20126 0.21702 1.17424 0.81439 0.72364 0.69676 0.93266 0.91966 0.85114 0.22146 0.21773 0.12816 1.17440 0.81404 0.75737 0.53875 0.85178 0.83283 0.92558 0.13371 0.05154 0.15261 1.17439 0.81404 0.75647 0.53832 0.83740 0.86458 0.91017 0.08325 0.15141 0.11014 1.17446 0.81405 0.76306 0.38639 0.83063 0.83355 0.89467 0.00983 0.01631 -0.17611 1.17440 0.81406 0.75317 0.55117 0.84343 0.85459 0.91184 0.13442 0.19575 0.13335 1.17440 0.81407 0.75332 0.54966 0.85287 0.84423 0.91243 0.18429 0.11377 0.16458 1.17419 0.81433 0.72359 0.73266 0.89566 0.90143 0.93732 0.18339 0.18890 0.24872 0.50975 0.25968 0.51072 0.27562 0.51540 0.28531 0.51430 0.27466 0.51343 0.25436 0.51005 0.27916 0.51119 0.27747 0.51104 0.25989 0.51013 0.27480 0.48654 0.21923 0.51131 0.26142 0.50873 0.24161 0.51057 0.26472 0.50652 0.20706 0.50743 0.21090 0.51445 0.24301 0.51450 0.24293 0.50564 0.25242 0.50937 0.26007 0.50942 0.26024 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 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.957909 -0.542967 -0.516786 -0.502858 0.006638 -0.490726 0.195612 -0.363782 -0.506068 -0.036544 -0.675924 -0.679843 -0.232601 -0.240178 0.453157 -0.366182 -0.363609 -0.800186 0.230573 0.213655 0.199287 0.211033 0.232209 0.210781 0.211334 0.229066 0.215063 0.294236 0.227275 0.249658 0.224712 0.286419 0.281673 0.242539 0.242579 0.241940 0.230559 0.230343 0.00000 -3.36046071e-01 -2.23885279e+00 7.14587871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8541 -5.6906 1.8163 6.0342 -89.1413 -129.8874 -117.0609 -10.5553 -0.1938 6.0980 22.8886 -17.8575 -5.0310 -10.5553 -0.1938 6.0980 0.7185 -79.4530 -6.8368 -15.6766 -34.9998 12.2505 8.3403 -22.8752 -4.2405 -2.9717 -5268.2455 -2487.2644 -884.2034 -293.2675 117.2874 -219.4326 -39.3857 66.5599 16.5858 -1255.6064 -1016.8929 -565.6213 18.5977 0.6291 -60.3162 0 -1164.1119513 4.124E-9 1.338E-5 17.017087,-13.2766366,-3.7404504,-7.8475864,-0.1440954,4.5337407 C01 [X(C13H20N2O2S1)] -0.3360461 -2.2388528 0.7145879 @ -0.000045500 -0.000005488 -0.000046886 0.000003721 0.000014056 0.000000113 0.000001336 -0.000008778 0.000029843 0.000041650 0.000041566 0.000030913 0.000017927 -0.000021396 -0.000048392 0.000003857 0.000002319 -0.000003037 -0.000040783 -0.000001300 0.000036146 -0.000002114 -0.000007137 0.000004635 0.000009922 -0.000002104 -0.000030804 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0.000006673 0.000000194 0.000000715 0.000007470 -0.000000550 0.000003610 0.000002843 248.21629999999988 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000275716 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10135.inp" -scrdir="/scratch/" chk=000275716-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275716 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000174 0.000046 0.104971 0.027953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.550585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.4388024674 228 524 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 248.21629999999988 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628942 0.000000 1.627420 2.846885 0.000000 1.952964 2.784134 2.974699 0.000000 2.758595 3.991884 3.183303 1.384374 0.000000 5.104333 6.373023 5.084760 3.717553 2.420756 0.000000 3.991623 5.061828 4.293424 2.350014 1.321713 1.515250 0.000000 6.241579 7.452715 6.441584 4.691324 3.511871 1.556913 2.575279 0.000000 4.715262 5.372782 5.227926 2.863090 2.506358 2.628205 1.524079 3.250835 0.000000 1.873272 2.871930 2.840643 2.950818 3.434367 5.603119 4.735642 6.444843 5.685341 0.000000 6.134270 7.349690 6.565023 4.695851 3.660938 2.585882 3.172959 1.543571 3.975889 5.904553 0.000000 5.140023 5.563286 6.042675 3.200786 3.218728 3.649820 2.569902 3.744769 1.554956 5.817945 3.994267 0.000000 2.820418 4.110809 3.100756 3.770293 3.754809 5.504869 4.998237 6.315630 6.213301 1.403138 5.721819 6.506839 0.000000 2.821757 3.151392 4.090785 3.633652 4.363183 6.555093 5.578850 7.197672 6.315099 1.403567 6.467142 6.111907 2.474636 0.000000 4.670329 5.440573 5.399703 5.412522 5.603364 7.275135 6.753181 7.687749 7.807002 2.797292 6.666003 7.653114 2.467889 2.467628 0.000000 4.131666 5.244921 4.491916 4.948302 4.889832 6.414319 6.050722 6.980340 7.277130 2.407357 6.125702 7.394838 1.412199 2.835937 1.420153 0.000000 4.132442 4.541086 5.216258 4.846620 5.366196 7.325884 6.533558 7.779273 7.363809 2.407766 6.820288 7.054817 2.836658 1.411729 1.420886 2.445184 0.000000 6.188084 6.911367 6.868685 6.849390 6.960345 8.421760 8.033300 8.652980 9.099383 4.314946 7.475142 8.847073 3.856869 3.856551 1.517806 2.552631 2.553101 0.000000 4.876264 6.318717 4.653865 3.855927 2.471814 1.104823 2.138486 2.191290 3.530956 5.179853 2.797163 4.509470 4.836585 6.252126 6.698323 5.699425 6.928354 7.810591 0.000000 5.698876 6.906177 5.472905 4.370883 3.160130 1.109974 2.142753 2.181568 2.863596 6.434183 3.523250 4.139835 6.343961 7.454937 8.264104 7.335555 8.304687 9.444352 1.787921 0.000000 6.679133 7.715745 7.010979 4.936397 3.945420 2.194338 2.808435 1.108754 2.918865 7.030539 2.186288 3.231027 7.083805 7.676350 8.391434 7.792888 8.329874 9.381353 3.105124 2.542667 0.000000 7.107519 8.398709 7.125938 5.673506 4.411954 2.173390 3.498904 1.107506 4.195209 7.274754 2.180963 4.793131 6.982738 8.100343 8.383349 7.584450 8.613711 9.269041 2.545557 2.431098 1.772501 0.000000 5.719791 6.415001 6.058228 3.924034 3.374593 2.668109 2.156804 3.087717 1.104320 6.697693 4.142323 2.191637 7.114985 7.378302 8.754574 8.160077 8.388578 10.008109 3.719235 2.556199 2.527786 3.849381 0.000000 4.421102 4.851416 4.892965 2.762141 2.784209 3.406492 2.166595 4.279696 1.113242 5.701932 5.016420 2.183205 6.370202 6.345705 8.083869 7.552755 7.532760 9.461669 4.180847 3.468193 3.992681 5.173712 1.773196 0.000000 7.155202 8.308988 7.652952 5.673440 4.720712 3.546874 4.165482 2.199017 4.748838 6.825283 1.105502 4.544053 6.639186 7.258524 7.315193 6.894187 7.486880 7.966585 3.819280 4.360572 2.522310 2.532410 4.790252 5.836078 0.000000 5.458205 6.541153 6.129287 3.951520 3.161810 2.850751 2.867444 2.200984 3.550467 5.203386 1.105034 3.284540 5.236236 5.618851 6.055413 5.672917 6.024958 6.938814 3.137638 3.881216 2.568234 3.108839 3.967198 4.538317 1.790337 0.000000 6.022346 7.379252 6.305965 4.881967 3.768280 2.849745 3.572323 2.194822 4.672024 5.582442 1.105759 4.843710 5.153975 6.237273 6.096604 5.437391 6.463197 6.834373 2.611575 3.814472 3.108595 2.534794 4.920574 5.624181 1.789074 1.779841 0.000000 2.420447 2.746081 3.342029 1.048241 2.094593 4.120844 2.643100 5.138692 2.638021 3.786080 5.356368 3.043325 4.708416 4.363121 6.346192 5.926930 5.660054 7.797211 4.443595 4.570978 5.200957 6.124991 3.677701 2.161349 6.297280 4.624896 5.679171 0.000000 5.809740 6.386130 6.687069 3.881635 3.632790 3.571310 2.877871 3.206873 2.204882 6.213107 3.285457 1.104043 6.749026 6.471872 7.717979 7.483886 7.238912 8.785490 4.441677 4.161532 2.598376 4.225231 2.529444 3.106825 3.639284 2.638640 4.257710 3.950039 0.000000 4.436150 4.743801 5.561686 2.593765 2.978441 4.079167 2.807884 4.296765 2.206846 4.989903 4.231513 1.104568 5.816733 5.133066 6.799592 6.667191 6.088025 8.008698 4.740585 4.732498 4.000153 5.396156 3.113324 2.576382 4.844478 3.316296 4.934426 2.542440 1.785159 0.000000 5.876059 6.056422 6.810105 4.000734 4.196123 4.573129 3.519148 4.627912 2.200745 6.688306 4.975561 1.104598 7.482893 6.889104 8.581829 8.392544 7.874884 9.777665 5.500418 4.893933 3.935937 5.611768 2.552249 2.485114 5.409846 4.303150 5.884954 3.602260 1.787576 1.791206 0.000000 2.925686 4.414345 2.635754 3.848562 3.560750 5.064377 4.735302 6.031322 6.065671 2.172019 5.650270 6.611012 1.094150 3.455185 3.469394 2.198520 3.930343 4.749447 4.275763 5.787580 6.869723 6.591508 6.873041 6.202858 6.635053 5.332965 5.022656 4.740432 6.871570 6.066773 7.606377 0.000000 2.931033 2.697610 4.411126 3.614898 4.623836 6.922455 5.765747 7.572603 6.251656 2.174607 6.921796 5.917200 3.456740 1.094613 3.468415 3.930117 2.196292 4.747752 6.772449 7.774953 7.911964 8.548837 7.348188 6.162861 7.692569 5.980792 6.849710 4.124449 6.390857 4.869770 6.552900 4.342461 0.000000 4.990313 6.213486 5.080822 5.760338 5.489790 6.693657 6.564333 7.205355 7.897890 3.403632 6.343668 8.108784 2.170103 3.931947 2.179682 1.096022 3.439089 2.755527 5.855711 7.582762 8.112761 7.667193 8.698189 8.239274 7.065976 6.065575 5.507100 6.758971 8.114692 7.470571 9.148266 2.529743 5.026066 0.000000 4.991248 5.134135 6.189207 5.605568 6.231907 8.191093 7.342541 8.538918 8.041114 3.404018 7.500793 7.553279 3.932616 2.169760 2.180649 3.439132 1.095992 2.756564 7.867293 9.190556 9.013701 9.405248 9.078094 8.207999 8.069836 6.644184 7.215185 6.340216 7.712069 6.535028 8.292064 5.026220 2.526223 4.345789 0.000000 6.654530 7.445448 7.399188 7.018024 7.019203 8.259305 7.967239 8.292274 9.007765 4.809186 6.995601 8.653921 4.346809 4.346827 2.172737 3.079436 3.080754 1.107324 7.696318 9.321249 8.998165 8.875503 9.862070 9.486902 7.355287 6.496752 6.370429 7.991113 8.459421 7.868854 9.591329 5.200343 5.199656 3.188155 3.191819 0.000000 6.676494 7.511072 7.122466 7.469504 7.462605 8.801941 8.543972 9.081545 9.719308 4.836182 7.949938 9.601648 4.108755 4.615463 2.180352 2.715930 3.427560 1.103740 8.078938 9.784077 9.895791 9.600968 10.591193 10.081452 8.459331 7.535226 7.191080 8.439909 9.534292 8.814323 10.573782 4.832264 5.575955 2.509005 3.750116 1.780516 0.000000 6.677099 7.168442 7.475024 7.420454 7.697904 9.307039 8.799663 9.543606 9.766477 4.836509 8.352233 9.412161 4.616027 4.108659 2.180572 3.427434 2.716108 1.103681 8.752493 10.334395 10.209786 10.215221 10.720407 10.070228 8.818873 7.731508 7.786021 8.304816 9.394243 8.501914 10.277986 5.577822 4.829860 3.750076 2.508865 1.780654 1.787587 0.000000 C13H20N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:11,12,18,8,9,6,16,17,13,14,15,7,10,5,4,2,3,1/E:(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:38SO1O1NN2CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s7;s1;s8;s9;s10;s10;;s13s15;s14s15;s15;s6;s6;s8;s8;s9;s9;s11;s11;s11;s4;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4589125 0.2190859 0.1774291 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= 11628 NPrTT= 57728 LenC2= 10211 LenP2D= 31611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.54D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.39087994232 -1162.87820284813 0.512677094196 -1163.39408246506 -0.515879616938 -1163.56817575753 -0.174093292468 -1163.97881004763 -0.410634290101 -1163.99711289437 -0.018302846742 -1164.10137012564 -0.104257231267 -1164.10831708466 -0.006946959020 -1164.11134603830 -0.003028953638 -1164.11171837008 -0.000372331780 -1164.11176071038 -0.000042340300 -1164.11177148384 -0.000010773461 -1164.11196203073 -0.000190546888 -1164.11196085913 0.000001171601 -1164.11196222850 -0.000001369371 -1164.11196242872 -0.000000200221 -1164.11196254424 -0.000000115523 -1164.11196257182 -0.000000027576 -1164.11196257324 -0.000000001419 -1164.11196257327 -0.000000000033 -1164.11196257330 -0.000000000030 -1164.11196257 21 1.159209271593e+03 -5.642189453119e+03 1.862429416486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.52D+02 1.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.86D+02 3.78D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.32D-01 1.22D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.97D-04 2.15D-03. 70 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.56D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.61D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.680 -10.665 191.877 -9.641 -10.136 165.104 388.859 5.205 363.907 -29.473 -39.192 381.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761.300S 2018-03-20T04:31:21.000+01:00 -88.28809 -18.76405 -18.76229 -14.05905 -14.03655 -9.95659 -9.95129 -9.93898 -9.93298 -9.93196 -9.92529 -9.92473 -9.91852 -9.90671 -9.90341 -9.90226 -9.89757 -9.88340 -7.87983 -5.89981 -5.89784 -5.89686 -0.97090 -0.92326 -0.87630 -0.80581 -0.76945 -0.73122 -0.70612 -0.69918 -0.69890 -0.66072 -0.63159 -0.60313 -0.58422 -0.57264 -0.54856 -0.53511 -0.51688 -0.48269 -0.45883 -0.44684 -0.43963 -0.42387 -0.41423 -0.40723 -0.40222 -0.39751 -0.39136 -0.38878 -0.38857 -0.37138 -0.36163 -0.35536 -0.35162 -0.33862 -0.33512 -0.33263 -0.32536 -0.32048 -0.30964 -0.30350 -0.30145 -0.29154 -0.26176 -0.24859 -0.24830 -0.23992 -0.23879 -0.23605 -0.22542 -0.20312 -0.09890 -0.07318 -0.05813 -0.04113 -0.02048 0.00939 0.02155 0.04906 0.07827 0.08372 0.08432 0.08856 0.09980 0.10139 0.11537 0.11986 0.12534 0.12923 0.14012 0.14223 0.14415 0.14810 0.15155 0.15197 0.16327 0.16757 0.16926 0.17174 0.17532 0.17864 0.19029 0.19314 0.19799 0.20213 0.20963 0.22012 0.23308 0.24266 0.25023 0.25368 0.26338 0.27094 0.27609 0.28330 0.29218 0.29805 0.30517 0.31128 0.31664 0.32511 0.32642 0.33645 0.33997 0.34849 0.35278 0.36355 0.36714 0.37744 0.38034 0.38781 0.39929 0.40439 0.40721 0.40979 0.41145 0.42101 0.43493 0.44852 0.45700 0.46737 0.47370 0.47992 0.49066 0.49784 0.51668 0.52408 0.52797 0.54525 0.57295 0.58479 0.60520 0.61270 0.61389 0.63875 0.64496 0.65687 0.68100 0.70171 0.71703 0.72136 0.74300 0.75178 0.77674 0.79497 0.81141 0.82957 0.84168 0.87961 0.88624 0.89767 0.91870 0.92657 0.94514 0.96299 0.96738 0.98189 0.99912 1.00881 1.01415 1.03107 1.03752 1.04524 1.07311 1.07586 1.07924 1.08854 1.10321 1.11379 1.13194 1.14087 1.16002 1.16291 1.18750 1.20602 1.21309 1.25732 1.31924 1.34281 1.35153 1.36472 1.42698 1.44239 1.47902 1.56251 5.08158 5.08888 5.14329 7.40789 22.27469 22.42692 22.51305 22.54873 22.55557 22.58920 22.59696 22.63260 22.63840 22.64395 22.66167 22.68456 22.76179 31.40711 31.51734 41.43513 41.44832 191.64905 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 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.957851 -0.542974 -0.516775 -0.502819 0.006668 -0.490846 0.195455 -0.363616 -0.505831 -0.036599 -0.675897 -0.679971 -0.232395 -0.240248 0.453194 -0.366209 -0.363594 -0.800217 0.230586 0.213686 0.199257 0.211006 0.232169 0.210724 0.211323 0.229059 0.215037 0.294252 0.227280 0.249684 0.224731 0.286368 0.281688 0.242552 0.242567 0.241946 0.230564 0.230345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.957851 -0.542974 -0.516775 -0.208567 0.006668 -0.046574 0.195455 0.046647 -0.062938 -0.036599 -0.020478 0.021723 0.053972 0.041440 0.453194 -0.123657 -0.121027 -0.097362 0.00000 5.44187136e-01 2.16615533e+00 8.04904676e-01 2.39679761e+02 -1.06653666e+01 1.91876953e+02 -9.64050924e+00 -1.01362475e+01 1.65103662e+02 -15.6285 -1.9046 -0.0017 -0.0015 -0.0010 2.6770 13.2300 17.6826 19.8725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2101 17.3138 18.4380 30.6122 44.7614 70.7624 79.4176 95.1483 106.4564 130.2796 131.6358 156.7547 192.9325 204.1071 215.1215 225.1616 250.5338 269.0657 277.7867 303.9171 323.8439 376.8297 381.8414 396.4752 403.7659 407.7490 447.4900 466.8519 511.4255 573.9708 586.0678 604.0958 622.5090 708.9543 711.1048 768.1062 777.7948 802.1354 809.0750 827.9435 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