Gaussian 09 GINC-KIMIK2023 CBGUSER 000257515 EM64L-G09RevD.01 23-Feb-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 444.2423999999998 0 1 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6643.inp" -scrdir="/scratch/" chk=000257515.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 000257515 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 32 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 27 28 28 28 29 29 29 2 3 16 17 24 28 25 29 14 15 14 15 30 42 31 43 30 31 22 23 18 20 19 21 22 32 23 33 26 34 27 35 24 25 26 27 36 37 30 38 39 31 40 41 1.4518 1.4518 1.7383 1.7383 1.3645 1.4443 1.3645 1.4443 1.2168 1.2167 1.221 1.221 1.3684 1.0001 1.3684 1.0001 1.2044 1.2044 1.4681 1.4681 1.388 1.4073 1.388 1.4073 1.4081 1.1038 1.4081 1.1038 1.3887 1.101 1.3887 1.101 1.4209 1.4209 1.4064 1.4064 1.0906 1.0906 1.5175 1.1191 1.1063 1.5175 1.1191 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 24 25 30 31 6 6 8 7 7 9 1 1 18 1 1 19 16 16 22 17 17 23 16 16 26 17 17 27 14 14 18 15 15 19 4 4 22 5 5 23 20 20 24 21 21 25 4 4 4 30 30 38 5 5 5 31 31 40 10 10 12 11 11 13 1 1 1 1 1 1 4 5 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 3 16 17 16 17 17 28 29 42 43 8 22 22 9 23 23 18 20 20 19 21 21 22 32 32 23 33 33 26 34 34 27 35 35 18 24 24 19 25 25 22 26 26 23 27 27 24 36 36 25 37 37 30 38 39 38 39 39 31 40 41 40 41 41 12 28 28 13 29 29 121.1485 107.0981 108.0689 108.0686 107.0982 104.1149 120.1593 120.159 113.0246 113.0245 125.2166 117.922 116.8613 125.2168 117.9222 116.861 120.5405 119.2097 120.2174 120.5408 119.2095 120.2173 120.2634 121.397 118.337 120.2635 121.3968 118.3372 120.8115 119.5907 119.5964 120.8116 119.5904 119.5966 119.4042 121.6417 118.9539 119.4041 121.6418 118.9539 113.4955 125.9675 120.5355 113.4955 125.9674 120.5356 119.208 119.8982 120.8321 119.2079 119.8983 120.8321 111.3931 100.2676 111.7068 111.7406 111.5064 109.7301 111.3931 100.2678 111.7068 111.7407 111.5064 109.7297 121.5497 108.444 129.9693 121.5497 108.4436 129.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 3 3 17 17 2 2 3 3 16 16 28 28 24 24 24 29 29 25 25 25 42 42 43 43 6 6 8 8 7 7 9 9 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 16 16 32 32 17 17 33 33 16 16 34 34 17 17 35 35 14 14 18 18 15 15 19 19 4 4 22 22 5 5 23 23 4 4 38 38 39 39 5 5 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 16 16 16 16 16 16 17 17 17 17 17 17 24 24 28 28 28 25 25 29 29 29 30 30 31 31 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 18 20 18 20 18 20 19 21 19 21 19 21 22 26 30 38 39 23 27 31 40 41 12 28 13 29 18 24 18 24 19 25 19 25 22 32 22 32 26 34 26 34 23 33 23 33 27 35 27 35 14 24 14 24 15 25 15 25 24 36 24 36 25 37 25 37 4 26 4 26 5 27 5 27 20 36 20 36 21 37 21 37 10 12 10 12 10 12 11 13 11 13 11 13 -162.428 15.5064 -30.3916 147.5427 83.2444 -98.8213 -30.397 147.5383 -162.4337 15.5017 83.2391 -98.8256 174.3606 -5.1909 77.274 -164.3501 -48.1581 174.3663 -5.1847 77.2697 -164.3541 -48.1624 1.4546 179.4482 1.4539 179.4484 176.2833 -3.5298 -3.8063 176.3806 176.2672 -3.5463 -3.8222 176.3643 179.1661 -0.2476 1.2526 -178.1611 -178.8544 0.7165 -0.9133 178.6576 179.1671 -0.2464 1.2526 -178.1609 -178.8553 0.7152 -0.9132 178.6574 179.2142 -0.9676 -1.3544 178.4638 179.2133 -0.9682 -1.3555 178.463 0.287 -176.8799 -179.2839 3.5492 0.2874 -176.8803 -179.2831 3.5492 0.5818 -179.8396 -179.2322 0.3464 0.5837 -179.8383 -179.2306 0.3475 179.5115 -3.3488 -0.011 177.1287 179.5099 -3.3496 -0.012 177.1285 130.6969 -51.5343 19.4544 -162.7768 -103.7597 74.0092 130.7074 -51.5227 19.4645 -162.7656 -103.7492 74.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 258 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 43 43 43 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= 23005 NPrTT= 120002 LenC2= 17320 LenP2D= 52033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.76D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00375 0.00541 0.00561 0.00794 0.01137 0.01187 0.01536 0.01585 0.01592 0.01745 0.01771 0.01818 0.01894 0.01992 0.02022 0.02061 0.02062 0.02085 0.02091 0.02100 0.02116 0.02120 0.02142 0.02144 0.02167 0.02173 0.02325 0.03101 0.03306 0.04153 0.04764 0.06112 0.06685 0.07159 0.07352 0.09696 0.10048 0.10312 0.10545 0.11718 0.11870 0.13235 0.14826 0.14881 0.15891 0.15922 0.15991 0.15997 0.15999 0.16000 0.16022 0.16163 0.18952 0.20452 0.21311 0.22381 0.22462 0.23473 0.23528 0.23629 0.24307 0.24619 0.24731 0.24874 0.24959 0.24967 0.24999 0.25000 0.25000 0.25002 0.25009 0.25150 0.25428 0.25858 0.27113 0.27470 0.27589 0.30722 0.31042 0.31650 0.31712 0.32007 0.32586 0.33020 0.33080 0.33270 0.33325 0.33573 0.33592 0.34355 0.34765 0.35616 0.36001 0.37032 0.38614 0.39163 0.40240 0.41560 0.41914 0.42892 0.43456 0.44124 0.44444 0.45944 0.46503 0.46907 0.47258 0.47684 0.47736 0.47893 0.51291 0.52227 0.52544 0.57992 0.61344 0.80359 0.94949 0.95130 0.95528 0.96863 1.00454 1.02674 RFO step: Lambda=-6.86908418D-08. 1 2 0.00129889 0.00000074 0.00000059 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.09175 3.09175 3.57349 3.57349 2.61872 2.75205 2.61873 2.75206 2.42929 2.42929 2.44568 2.44568 2.63880 1.88127 2.63880 1.88127 2.34886 2.34886 2.80427 2.80429 2.63897 2.65336 2.63897 2.65335 2.66227 2.06834 2.66228 2.06834 2.65735 2.06925 2.65735 2.06925 2.70141 2.70141 2.68459 2.68460 2.06482 2.06482 2.89416 2.08139 2.09127 2.89417 2.08138 2.09127 2.17131 1.85374 1.85908 1.85907 1.85374 1.84416 2.09429 2.09431 1.92629 1.92629 2.17150 2.07707 2.03401 2.17151 2.07706 2.03403 2.06651 2.06834 2.14682 2.06652 2.06833 2.14682 2.06077 2.12705 2.09497 2.06077 2.12705 2.09496 2.06795 2.09876 2.11638 2.06795 2.09876 2.11638 2.03348 2.13770 2.11200 2.03349 2.13769 2.11200 2.04641 2.16640 2.07036 2.04640 2.16641 2.07036 2.10767 2.07143 2.10398 2.10768 2.07142 2.10399 1.96036 1.82791 1.96225 1.90154 1.92234 1.88484 1.96036 1.82790 1.96225 1.90153 1.92235 1.88484 2.16953 1.89343 2.22022 2.16952 1.89343 2.22022 -2.71498 0.36922 -0.36878 2.71542 1.59784 -1.60115 -0.36876 2.71544 -2.71496 0.36924 1.59787 -1.60111 -3.11576 0.01965 1.31394 -2.90811 -0.86598 -3.11562 0.01987 1.31410 -2.90797 -0.86584 0.01719 -3.11964 0.01724 -3.11970 2.58109 -0.55847 -0.52483 2.61879 2.58164 -0.55799 -0.52489 2.61867 3.09406 -0.01699 0.01261 -3.09844 -3.11562 0.01142 -0.03423 3.09281 3.09406 -0.01697 0.01261 -3.09842 -3.11564 0.01139 -0.03425 3.09278 -3.11687 0.02272 -0.00524 3.13436 -3.11689 0.02277 -0.00528 3.13438 0.02059 -3.10583 -3.10630 0.05047 0.02057 -3.10584 -3.10630 0.05046 -0.04308 3.10434 3.10063 -0.03514 -0.04302 3.10432 3.10062 -0.03522 -3.12245 0.00369 0.01288 3.13902 -3.12246 0.00367 0.01295 3.13909 3.04800 -0.08865 1.03094 -2.10571 -1.03349 2.11305 3.04814 -0.08863 1.03110 -2.10568 -1.03333 2.11309 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00000 0.00005 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00001 -0.00008 -0.00004 -0.00019 -0.00003 -0.00017 -0.00007 -0.00021 -0.00003 -0.00017 -0.00008 -0.00002 -0.00001 0.00006 -0.00005 -0.00004 0.00003 0.00004 0.00008 0.00023 0.00001 0.00016 0.00006 0.00021 0.00004 0.00019 0.00116 0.00107 0.00124 0.00116 0.00121 0.00113 0.00106 0.00117 0.00115 0.00126 0.00113 0.00124 -0.00005 -0.00004 -0.00005 -0.00005 -0.00001 0.00014 -0.00003 0.00013 -0.00001 -0.00002 0.00003 0.00003 0.00007 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00007 0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00009 0.00005 -0.00002 -0.00002 0.00005 0.00004 -0.00004 -0.00011 -0.00002 -0.00002 -0.00010 -0.00001 0.00012 -0.00015 0.00004 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00006 -0.00003 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0.00039 0.00047 0.00030 0.00038 0.00020 0.00031 0.00034 0.00045 0.00023 0.00034 -0.00009 -0.00008 -0.00017 -0.00017 -0.00006 0.00013 -0.00008 0.00012 -0.00003 -0.00004 0.00003 0.00003 0.00010 0.00000 0.00010 0.00000 -0.00003 -0.00003 0.00007 0.00007 -0.00003 0.00001 -0.00003 0.00002 0.00009 -0.00002 0.00008 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00007 0.00007 0.00000 0.00000 0.00005 -0.00002 -0.00006 0.00005 -0.00002 -0.00006 -0.00012 0.00008 -0.00004 -0.00004 0.00008 0.00009 -0.00002 -0.00007 -0.00002 -0.00002 -0.00009 0.00003 0.00007 -0.00011 0.00006 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00004 -0.00003 0.00008 -0.00005 0.00008 -0.00007 -0.00001 0.00014 -0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00001 -0.00019 0.00013 0.00013 0.00002 -0.00011 -0.00001 -0.00018 0.00012 0.00015 -0.00003 -0.00010 0.00012 -0.00003 -0.00010 0.00012 0.00068 0.00052 0.00055 0.00039 0.00065 0.00050 0.00053 0.00038 0.00065 0.00051 0.00063 0.00049 0.00054 0.00064 -0.00052 -0.00081 -0.00071 0.00068 0.00068 -0.00060 -0.00087 -0.00076 0.00050 0.00050 0.00041 0.00062 0.00179 0.00177 0.00149 0.00147 0.00133 0.00132 0.00155 0.00153 -0.00003 -0.00008 0.00014 0.00008 0.00017 0.00015 0.00001 -0.00001 -0.00001 -0.00007 0.00013 0.00008 0.00014 0.00015 0.00000 0.00000 -0.00020 -0.00018 -0.00014 -0.00012 -0.00020 -0.00018 -0.00014 -0.00013 -0.00011 -0.00020 -0.00009 -0.00018 -0.00008 -0.00017 -0.00009 -0.00018 0.00020 0.00010 0.00018 0.00008 0.00012 0.00012 0.00010 0.00011 -0.00004 0.00006 0.00007 0.00016 0.00003 0.00013 0.00003 0.00013 0.00139 0.00139 0.00164 0.00163 0.00151 0.00151 0.00126 0.00148 0.00149 0.00171 0.00136 0.00157 3.09166 3.09166 3.57332 3.57332 2.61865 2.75218 2.61865 2.75218 2.42925 2.42925 2.44570 2.44570 2.63890 1.88127 2.63890 1.88127 2.34884 2.34884 2.80434 2.80435 2.63895 2.65337 2.63894 2.65337 2.66236 2.06832 2.66236 2.06832 2.65732 2.06925 2.65731 2.06925 2.70144 2.70146 2.68466 2.68466 2.06482 2.06482 2.89422 2.08137 2.09121 2.89422 2.08137 2.09121 2.17119 1.85382 1.85904 1.85902 1.85382 1.84425 2.09427 2.09424 1.92627 1.92627 2.17142 2.07710 2.03408 2.17140 2.07712 2.03407 2.06649 2.06836 2.14681 2.06651 2.06835 2.14680 2.06080 2.12707 2.09492 2.06081 2.12707 2.09490 2.06797 2.09881 2.11631 2.06797 2.09881 2.11631 2.03349 2.13773 2.11197 2.03346 2.13778 2.11195 2.04649 2.16633 2.07036 2.04654 2.16628 2.07035 2.10768 2.07143 2.10397 2.10769 2.07143 2.10397 1.96037 1.82780 1.96226 1.90135 1.92246 1.88498 1.96037 1.82780 1.96225 1.90135 1.92247 1.88499 2.16950 1.89333 2.22034 2.16950 1.89334 2.22034 -2.71431 0.36974 -0.36824 2.71581 1.59849 -1.60065 -0.36823 2.71583 -2.71431 0.36975 1.59851 -1.60062 -3.11522 0.02029 1.31342 -2.90892 -0.86669 -3.11494 0.02055 1.31350 -2.90884 -0.86661 0.01769 -3.11914 0.01765 -3.11909 2.58288 -0.55671 -0.52334 2.62027 2.58297 -0.55668 -0.52334 2.62020 3.09403 -0.01708 0.01274 -3.09836 -3.11545 0.01157 -0.03423 3.09280 3.09405 -0.01704 0.01274 -3.09834 -3.11550 0.01154 -0.03426 3.09278 -3.11707 0.02254 -0.00538 3.13423 -3.11709 0.02259 -0.00542 3.13426 0.02048 -3.10603 -3.10639 0.05028 0.02050 -3.10602 -3.10639 0.05028 -0.04289 3.10444 3.10080 -0.03505 -0.04291 3.10445 3.10072 -0.03512 -3.12248 0.00374 0.01295 3.13918 -3.12243 0.00380 0.01298 3.13921 3.04939 -0.08726 1.03257 -2.10408 -1.03197 2.11456 3.04940 -0.08715 1.03259 -2.10397 -1.03197 2.11466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.006202 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468103e-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 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 27 28 28 28 29 29 29 2 3 16 17 24 28 25 29 14 15 14 15 30 42 31 43 30 31 22 23 18 20 19 21 22 32 23 33 26 34 27 35 24 25 26 27 36 37 30 38 39 31 40 41 1.6361 1.6361 1.891 1.891 1.3858 1.4563 1.3858 1.4563 1.2855 1.2855 1.2942 1.2942 1.3964 0.9955 1.3964 0.9955 1.243 1.243 1.484 1.484 1.3965 1.4041 1.3965 1.4041 1.4088 1.0945 1.4088 1.0945 1.4062 1.095 1.4062 1.095 1.4295 1.4295 1.4206 1.4206 1.0927 1.0927 1.5315 1.1014 1.1067 1.5315 1.1014 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 16 24 25 30 31 6 6 8 7 7 9 1 1 18 1 1 19 16 16 22 17 17 23 16 16 26 17 17 27 14 14 18 15 15 19 4 4 22 5 5 23 20 20 24 21 21 25 4 4 4 30 30 38 5 5 5 31 31 40 10 10 12 11 11 13 1 1 1 1 1 1 4 5 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 3 16 17 16 17 17 28 29 42 43 8 22 22 9 23 23 18 20 20 19 21 21 22 32 32 23 33 33 26 34 34 27 35 35 18 24 24 19 25 25 22 26 26 23 27 27 24 36 36 25 37 37 30 38 39 38 39 39 31 40 41 40 41 41 12 28 28 13 29 29 124.4068 106.2113 106.5174 106.5168 106.2114 105.6628 119.9939 119.9951 110.3683 110.3685 124.4178 119.0073 116.5403 124.4185 119.007 116.5411 118.4022 118.5071 123.0037 118.403 118.5065 123.0036 118.0732 121.8707 120.033 118.0733 121.8709 120.0326 118.485 120.2501 121.2594 118.485 120.2501 121.2595 116.51 122.481 121.0089 116.5103 122.4809 121.0087 117.2506 124.1254 118.6231 117.2503 124.1261 118.6227 120.7607 118.6844 120.5491 120.7611 118.6834 120.5497 112.3203 104.7315 112.4284 108.9503 110.1418 107.9935 112.3201 104.7311 112.4289 108.9495 110.1427 107.9934 124.3046 108.4854 127.2093 124.3046 108.4858 127.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 3 3 17 17 2 2 3 3 16 16 28 28 24 24 24 29 29 25 25 25 42 42 43 43 6 6 8 8 7 7 9 9 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 16 16 32 32 17 17 33 33 16 16 34 34 17 17 35 35 14 14 18 18 15 15 19 19 4 4 22 22 5 5 23 23 4 4 38 38 39 39 5 5 40 40 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 16 16 16 16 16 16 17 17 17 17 17 17 24 24 28 28 28 25 25 29 29 29 30 30 31 31 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 18 20 18 20 18 20 19 21 19 21 19 21 22 26 30 38 39 23 27 31 40 41 12 28 13 29 18 24 18 24 19 25 19 25 22 32 22 32 26 34 26 34 23 33 23 33 27 35 27 35 14 24 14 24 15 25 15 25 24 36 24 36 25 37 25 37 4 26 4 26 5 27 5 27 20 36 20 36 21 37 21 37 10 12 10 12 10 12 11 13 11 13 11 -155.5571 21.1545 -21.1298 155.5819 91.5495 -91.7389 -21.1281 155.5834 -155.556 21.1556 91.5513 -91.7371 -178.5202 1.1257 75.2833 -166.6222 -49.6169 -178.5117 1.1388 75.2922 -166.6145 -49.6093 0.9847 -178.7423 0.988 -178.7457 147.8856 -31.9982 -30.0706 150.0457 147.9169 -31.9707 -30.0738 150.0386 177.2764 -0.9737 0.7223 -177.5278 -178.5122 0.6542 -1.9615 177.2049 177.2767 -0.9723 0.7226 -177.5263 -178.5132 0.6523 -1.9626 177.203 -178.5836 1.302 -0.3002 179.5854 -178.5847 1.3046 -0.3024 179.587 1.1798 -177.9508 -177.9778 2.8916 1.1787 -177.9518 -177.9781 2.8914 -2.4686 177.8654 177.6528 -2.0133 -2.465 177.8647 177.6524 -2.018 -178.9031 0.2113 0.7382 179.8526 -178.9038 0.2104 0.7422 179.8564 174.6376 -5.0792 59.0684 -120.6484 -59.2144 121.0688 174.6456 -5.0782 59.0774 -120.6463 -59.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.2423999999998 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451822 0.000000 1.451824 2.529055 0.000000 5.892557 6.477752 6.469691 0.000000 5.892557 6.469702 6.477752 9.390557 0.000000 6.281329 7.270696 6.393399 2.365244 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AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636084 0.000000 1.636083 2.894587 0.000000 6.076652 6.726109 6.702630 0.000000 6.076668 6.702676 6.726125 9.803275 0.000000 6.370294 7.428501 6.320368 2.694643 10.353573 0.000000 6.370486 6.320694 7.428693 10.353524 2.694346 11.421307 0.000000 5.366623 6.773071 5.051386 4.052015 8.678713 2.282161 10.116267 0.000000 5.366693 5.051490 6.773133 8.678824 4.051979 10.116439 2.282170 9.199872 0.000000 8.399278 8.581467 9.504226 3.675474 10.906440 6.248690 10.880058 7.469520 8.911636 0.000000 8.399361 9.504318 8.581654 10.906143 3.675491 10.879982 6.248256 8.911428 7.469325 12.260181 0.000000 6.836802 7.339944 7.885996 2.860513 8.835111 5.169552 9.175009 5.762271 7.447677 2.334802 9.973966 0.000000 6.837120 7.886210 7.340444 8.835122 2.860511 9.175434 5.168851 7.448007 5.761890 9.974077 2.334801 7.714603 0.000000 5.285595 6.481455 5.231892 2.861529 9.118959 1.285522 10.257437 1.294197 9.069793 6.427346 9.710668 4.960013 8.027401 0.000000 5.285624 5.231946 6.481475 9.119049 2.861525 10.257560 1.285525 9.069763 1.294196 9.710922 6.427266 8.027191 4.959780 9.121382 0.000000 1.891010 2.824921 2.830517 4.186201 6.860443 4.739330 7.276862 4.142715 5.912636 6.683398 8.794289 5.158951 6.944647 3.741276 6.068030 0.000000 1.891011 2.830529 2.824922 6.860448 4.186216 7.276786 4.739440 5.912560 4.142757 8.794366 6.683481 6.944448 5.159256 6.067987 3.741293 3.013746 0.000000 2.835188 4.069779 3.081815 3.705599 7.375493 3.569428 8.207583 2.765019 7.018263 6.775036 8.741957 5.138201 6.993164 2.460322 7.048678 1.396484 3.787378 0.000000 2.835200 3.081841 4.069783 7.375549 3.705607 8.207602 3.569557 7.018221 2.765067 8.742087 6.775050 6.992918 5.138296 7.048669 2.460338 3.787407 1.396485 4.790026 0.000000 2.842859 3.079396 4.082367 3.749448 7.359050 5.074956 7.378077 5.000812 5.654941 5.636533 9.520177 4.402859 7.483287 4.307428 6.104782 1.404096 3.795942 2.461243 4.119789 0.000000 2.842846 4.082372 3.079386 7.359017 3.749467 7.377961 5.074985 5.654815 5.000834 9.520301 5.636699 7.483223 4.403370 6.104689 4.307440 3.795912 1.404091 4.119717 2.461239 4.807888 0.000000 4.147062 5.187557 4.463377 2.403749 8.314294 2.388478 9.145843 2.365030 7.793797 5.765164 9.431319 4.262236 7.570702 1.483957 7.954121 2.405537 5.015530 1.408811 5.865384 2.825071 5.337701 0.000000 4.147077 4.463413 5.187563 8.314355 2.403752 9.145907 2.388483 7.793745 2.365046 9.431548 5.765160 7.570551 4.262243 7.954099 1.483965 5.015556 2.405545 5.865373 1.408816 5.337773 2.825074 6.873719 0.000000 4.693021 5.371032 5.384116 1.385764 8.733582 2.946926 9.236823 3.636295 7.607225 4.433400 10.100077 3.215342 8.049519 2.554232 7.991629 2.802592 5.542241 2.470493 6.103196 2.457448 6.115344 1.429527 7.123622 0.000000 4.693030 5.384155 5.371042 8.733568 1.385772 9.236823 2.946808 7.607104 3.636283 10.100301 4.433449 8.049442 3.215502 7.991534 2.554236 5.542225 2.802600 6.103132 2.470496 6.115366 2.457456 7.123554 1.429527 7.585871 0.000000 4.154460 4.461979 5.206594 2.479387 8.281712 4.329563 8.396340 4.784604 6.583351 4.374990 10.133956 3.330844 8.002762 3.833087 7.119100 2.415006 5.013889 2.836453 5.323580 1.406208 5.873084 2.451007 6.416642 1.420624 7.118065 0.000000 4.154452 5.206610 4.461972 8.281679 2.479405 8.396276 4.329493 6.583212 4.784605 10.134158 4.375167 8.002758 3.331366 7.118989 3.833092 5.013858 2.415002 5.323500 2.836447 5.873088 1.406209 6.416558 2.451004 7.118044 1.420627 6.863721 0.000000 6.972289 7.361149 7.804960 1.456321 10.487883 4.029738 10.761305 5.494750 8.902623 2.377316 11.764555 2.488552 9.583877 4.316408 9.519043 5.116352 7.710085 4.929942 8.005626 4.317617 8.356754 3.751597 8.913432 2.461494 9.478709 2.912115 9.210224 0.000000 6.972330 7.805044 7.361217 10.487747 1.456326 10.761243 4.029463 8.902410 5.494689 11.764734 2.377327 9.583813 2.488555 9.518843 4.316407 7.710039 5.116392 8.005509 4.929967 8.356725 4.317671 8.913274 3.751613 9.478611 2.461521 9.210160 2.912170 11.272764 0.000000 7.253571 7.619874 8.275151 2.482050 9.889130 5.055998 10.088549 6.109064 8.227402 1.396393 11.147545 1.242966 8.893573 5.106293 8.896537 5.484146 7.642502 5.461682 7.729076 4.585967 8.283686 4.435754 8.450202 3.168691 9.023812 3.299133 8.938133 1.531525 10.689340 0.000000 7.253765 8.275315 7.620191 9.889014 2.482056 10.088693 5.055469 8.227425 6.108824 11.147646 1.396394 8.893524 1.242965 8.896500 5.106166 7.642564 5.484333 7.729120 5.461748 8.283680 4.586280 8.450160 4.435770 9.023758 3.168800 8.938066 3.299466 10.689320 1.531531 10.053591 0.000000 2.966167 4.423394 2.643748 4.576604 7.316212 3.830439 8.410920 2.464528 7.487279 7.783430 8.424534 6.059218 6.906022 2.646469 7.337619 2.182252 3.819180 1.094519 5.030275 3.455540 3.827096 2.173989 6.024734 3.460287 6.050544 3.930782 5.059446 5.890589 7.792615 6.441845 7.524310 0.000000 2.966190 2.643777 4.423403 7.316318 4.576605 8.410981 3.830630 7.487280 2.464596 8.424641 7.783411 6.905691 6.059224 7.337660 2.646478 3.819245 2.182255 5.030317 1.094518 3.827211 3.455535 6.024794 2.173988 6.050655 3.460286 5.059575 3.930774 7.792765 5.890606 7.524229 6.441858 5.441365 0.000000 2.946560 2.614046 4.407496 4.657335 7.270127 6.148478 6.900831 6.065959 5.033907 5.991862 9.793107 4.951919 7.754132 5.400741 5.627748 2.172466 3.807078 3.443541 3.813218 1.095001 5.028453 3.919309 5.062405 3.456263 6.053086 2.185062 6.020095 4.991216 8.404063 5.117048 8.493336 4.347853 3.251621 0.000000 2.946540 4.407489 2.614025 7.270079 4.657354 6.900647 6.148511 5.033767 6.065985 9.793210 5.992088 7.754125 4.952563 5.627645 5.400752 3.807041 2.172462 3.813140 3.443538 5.028441 1.095001 5.062324 3.919312 6.053047 3.456270 6.020076 2.185063 8.404062 4.991277 8.493350 5.117441 3.251498 4.347850 5.416886 0.000000 4.998315 5.034531 6.172530 2.761127 8.828203 5.052119 8.691117 5.756792 6.706972 3.630198 10.803650 3.078889 8.593199 4.734894 7.413861 3.401178 5.777615 3.928846 5.869028 2.155532 6.731957 3.449852 6.909485 2.188612 7.732199 1.092658 7.638849 2.604915 9.833067 2.814534 9.569254 5.023237 5.453873 2.499437 6.980191 0.000000 4.998291 6.172532 5.034501 8.828146 2.761158 8.691025 5.052007 6.706799 5.756792 10.803884 3.630500 8.593286 3.079639 7.413716 4.734904 5.777566 3.401165 5.868923 3.928837 6.731943 2.155520 6.909373 3.449852 7.732156 2.188619 7.638830 1.092655 9.833121 2.604997 9.569366 2.815051 5.453714 5.023227 6.980195 2.499421 8.459737 0.000000 7.944136 8.381187 8.665519 2.037099 11.451143 4.109796 11.813700 5.865024 9.977760 2.618935 12.524689 3.176591 10.381794 4.684405 10.580905 6.068271 8.714168 5.724826 9.063687 5.358748 9.289251 4.433217 9.954674 3.311108 10.461713 3.959183 10.140278 1.101422 12.173395 2.157384 11.508942 6.606245 8.880238 6.062117 9.268238 3.680105 10.705241 0.000000 6.867771 7.026652 7.772039 2.139002 10.774911 4.607770 10.812990 6.101100 8.839999 2.640546 12.348942 3.196757 10.145286 4.870724 9.546945 5.094887 7.772636 5.127231 8.003136 4.119566 8.570372 4.107321 9.008867 2.739989 9.711609 2.770463 9.497608 1.106655 11.663705 2.176578 11.209279 6.142204 7.653333 4.632162 8.653896 2.215367 10.206111 1.786301 0.000000 7.944146 8.665568 8.381197 11.451099 2.037098 11.813717 4.109474 9.977597 5.864984 12.525016 2.619006 10.381855 3.176573 10.580762 4.684405 8.714141 6.068280 9.063597 5.724833 9.289263 5.358758 9.954570 4.433219 10.461689 3.311111 10.140280 3.959192 12.173508 1.101420 11.509090 2.157378 8.880096 6.606247 9.268271 6.062127 10.705267 3.680128 13.079688 12.557940 0.000000 6.867758 7.772134 7.026642 10.774589 2.139012 10.812643 4.607761 8.839523 6.101137 12.348953 2.640498 10.145064 3.196779 9.546516 4.870816 7.772478 5.094872 8.002855 5.127259 8.570254 4.119501 9.008521 4.107359 9.711343 2.739982 9.497424 2.770370 11.663523 1.106654 11.209130 2.176593 7.652999 6.142250 8.653852 4.632066 10.205955 2.215182 12.557641 12.038001 1.786298 0.000000 8.784172 8.953942 9.965559 4.438251 10.734438 6.981093 10.651539 8.013348 8.714495 0.995523 12.055908 2.445261 9.760548 7.061496 9.537871 7.146667 8.985457 7.303372 8.812915 6.092862 9.693535 6.373336 9.372616 5.089917 10.035491 4.939435 10.181180 3.264571 11.590268 1.977035 10.948543 8.300915 8.505207 6.368103 10.050255 4.189837 10.844202 3.536174 3.569052 12.285993 12.249501 0.000000 8.784305 9.965668 8.954222 10.734133 4.438270 10.651558 6.980569 8.714397 8.013083 12.055855 0.995524 9.760443 2.445264 9.537685 7.061370 8.985415 7.146795 8.812847 7.303393 9.693407 6.093112 9.372429 6.373328 10.035272 5.089985 10.180959 4.939689 11.590061 3.264583 10.948423 1.977039 8.505199 8.300886 10.050130 6.368451 10.843922 4.190259 12.285627 12.249453 3.536242 3.569010 11.836980 0.000000 0.1628888 0.0654372 0.0647200 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= 301 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 23005 NPrTT= 120002 LenC2= 17097 LenP2D= 50956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.46D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 302 302 302 305 305 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2023.64785023216 -2023.93880993133 -0.290959699169 -2024.34838383257 -0.409573901239 -2017.49575747039 6.852626362175 -2024.13129995319 -6.635542482795 -2024.52327096654 -0.391971013353 -2024.58260665571 -0.059335689166 -2024.66722237818 -0.084615722471 -2024.67047088191 -0.003248503726 -2024.67566485424 -0.005193972330 -2024.67594931438 -0.000284460145 -2024.67596455611 -0.000015241733 -2024.67597101638 -0.000006460263 -2024.67589306352 0.000077952855 -2024.67589632425 -0.000003260732 -2024.67589365770 0.000002666551 -2024.67589659872 -0.000002941018 -2024.67589683610 -0.000000237378 -2024.67589684950 -0.000000013397 -2024.67589684985 -0.000000000353 -2024.67589685000 -0.000000000154 -2024.67589685 21 2.020204721458e+03 -1.130582874399e+04 3.987348551403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 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. 5.00648255e-04 -1.78658806e+00 9.95005025e-04 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 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000020731 -0.101822850 0.000055330 0.004815900 0.090959950 -0.161784937 -0.004853331 0.091123702 0.161686169 -0.002683135 -0.002509209 -0.011308536 0.002684482 -0.002497410 0.011309266 -0.079610843 -0.054477506 0.007790389 0.079648639 -0.054434357 -0.007735814 0.052102313 0.020699748 0.082682580 -0.052128136 0.020566429 -0.082698152 -0.021907770 -0.020263156 -0.003769595 0.021916488 -0.020247064 0.003795711 0.068417021 0.007887139 -0.018149652 -0.068423052 0.007875909 0.018131415 0.024308642 0.027578365 -0.058317354 -0.024318353 0.027636326 0.058287656 -0.047298652 -0.035894266 -0.009078598 0.047315108 -0.035866874 0.009117732 -0.000599265 -0.003964361 0.021364959 0.000598843 -0.003986306 -0.021358920 0.009357093 0.008427081 -0.011470697 -0.009359813 0.008436903 0.011462131 0.016509797 0.014916686 -0.018080665 -0.016513757 0.014929580 0.018065152 0.000331174 -0.001409712 0.012895345 -0.000331100 -0.001421666 -0.012895875 -0.004598929 -0.001077949 -0.003769958 0.004598180 -0.001071150 0.003768281 -0.018338314 -0.002455188 0.010142190 0.018340021 -0.002459006 -0.010139679 -0.053481125 -0.003599756 0.011301508 0.053484717 -0.003591353 -0.011291597 -0.002454342 -0.000789155 -0.004522637 0.002453872 -0.000784022 0.004522979 -0.000363182 -0.000462950 0.003733384 0.000363536 -0.000467807 -0.003733159 0.000231515 0.000188751 0.000150478 -0.000231410 0.000189086 -0.000149030 0.007049273 0.001976980 -0.014502793 0.000171318 -0.000179569 -0.002075988 -0.007050629 0.001990243 0.014500882 -0.000171468 -0.000177893 0.002075712 0.000824599 0.005265497 0.002261642 -0.000826653 0.005262159 -0.002267259 0.161784937 0.035010209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2024.79911165575 -2024.79913169001 -0.000020034258 -2024.79913114377 0.000000546238 -2024.79903939841 0.000091745361 -2024.79903979987 -0.000000401460 -2024.79902580720 0.000013992665 -2024.79904223534 -0.000016428138 -2024.79904372222 -0.000001486883 -2024.79904378427 -0.000000062044 -2024.79904378525 -0.000000000981 -2024.79904378564 -0.000000000388 -2024.79904378572 -0.000000000085 -2024.79904378574 -0.000000000020 -2024.79904379 13 2.016914702004e+03 -1.111470722350e+04 3.894037466560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.322952 22.490801 22.502474 22.517103 22.519813 22.539395 22.560480 22.611027 22.620168 22.659700 22.671877 22.722154 22.746905 31.322024 31.322732 41.409123 41.409602 41.430026 41.431435 41.442708 41.443479 41.483960 41.484658 41.512206 41.512781 41.537993 41.540133 191.707728 121.098027 29.116159 29.116159 29.115204 29.115205 29.116580 29.116580 29.116847 29.116847 29.116849 29.116849 29.118870 29.118923 22.047130 22.047131 15.957555 15.957555 15.956149 15.956463 15.956894 15.956895 15.953439 15.953642 15.951874 15.953410 15.953035 15.953048 15.954262 15.954320 15.953890 15.954171 18.406355 17.468246 17.474715 17.476055 2.495428 2.495446 2.496712 2.496719 2.568644 2.568640 2.570588 2.864628 2.864630 2.823406 2.823485 2.830700 1.649384 1.611295 1.878662 1.783389 1.796566 1.757014 1.888596 1.786512 2.197570 1.969037 2.153168 1.809676 1.927681 1.656255 1.678872 1.883548 2.241121 1.811147 1.774047 2.018700 1.518604 1.497882 1.561721 1.461943 2.357960 1.839891 1.560796 1.702634 1.743593 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327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74101 1.22740 0.97768 1.00502 1.12138 0.65559 1.79777 1.79728 1.79674 0.20946 0.20930 0.20756 0.70742 0.70058 0.71313 0.50185 0.49373 0.26235 1.13287 0.85889 0.98023 1.01455 1.25497 1.14153 0.86317 0.49870 0.45585 0.31929 1.13287 0.85889 0.98023 1.01455 1.25496 1.14116 0.86354 0.49870 0.45564 0.31951 1.13232 0.85932 0.94777 0.90067 1.11780 1.18482 1.13345 0.27614 0.36095 0.29402 1.13232 0.85932 0.94778 0.90068 1.11769 1.18507 1.13331 0.27604 0.36118 0.29388 1.13279 0.85877 0.99624 0.92802 0.87470 1.03615 1.36592 0.17860 0.35708 0.43777 1.13279 0.85877 0.99624 0.92803 0.87470 1.03631 1.36576 0.17860 0.35714 0.43771 1.13278 0.85881 0.99249 0.93095 1.16408 1.04902 1.06846 0.34053 0.37031 0.28968 1.13278 0.85881 0.99250 0.93095 1.16412 1.04907 1.06837 0.34056 0.37030 0.28967 1.13236 0.85939 0.95416 0.88524 1.20813 1.13362 1.10550 0.43507 0.35806 0.33522 1.13236 0.85939 0.95416 0.88524 1.20817 1.13386 1.10522 0.43512 0.35833 0.33491 1.13257 0.85909 0.98258 0.85403 1.04433 1.14861 1.17302 0.23086 0.37526 0.39493 1.13257 0.85909 0.98258 0.85403 1.04430 1.14833 1.17332 0.23093 0.37509 0.39503 1.15966 0.83050 0.89311 0.64938 0.95204 0.97272 0.98493 0.06774 0.31045 0.16520 1.15966 0.83050 0.89311 0.64938 0.95204 0.97273 0.98491 0.06775 0.31038 0.16527 1.17440 0.81388 0.74075 0.58416 0.81243 0.83103 0.94055 0.08419 0.12999 -0.03578 1.17440 0.81388 0.74075 0.58416 0.81241 0.83106 0.94055 0.08404 0.13013 -0.03579 1.17436 0.81393 0.75531 0.58279 0.84617 0.80194 0.97229 0.08441 0.13726 0.17498 1.17436 0.81393 0.75531 0.58279 0.84624 0.80180 0.97235 0.08435 0.13721 0.17512 1.17440 0.81398 0.75646 0.57370 0.85648 0.79875 0.95144 0.07440 0.12202 0.12267 1.17440 0.81398 0.75646 0.57370 0.85656 0.79872 0.95138 0.07432 0.12225 0.12252 1.17432 0.81390 0.75873 0.39721 0.89426 0.88679 0.80705 -0.01912 0.10357 -0.09010 1.17432 0.81390 0.75873 0.39722 0.89426 0.88671 0.80712 -0.01927 0.10381 -0.09020 1.17445 0.81392 0.78008 0.29820 0.78491 0.79283 0.95403 0.03222 0.10418 -0.03739 1.17445 0.81392 0.78008 0.29821 0.78489 0.79284 0.95403 0.03213 0.10437 -0.03751 1.17430 0.81410 0.75055 0.52397 0.87520 0.84243 0.92225 0.11991 0.17651 0.08677 1.17430 0.81410 0.75055 0.52397 0.87525 0.84233 0.92230 0.11983 0.17649 0.08689 1.17434 0.81413 0.74833 0.64773 0.91505 0.90859 0.79454 0.16544 0.12681 0.10473 1.17434 0.81413 0.74833 0.64774 0.91508 0.90880 0.79430 0.16550 0.12688 0.10460 1.17467 0.81405 0.81364 0.21601 0.83535 0.82142 0.77347 0.09454 0.13755 0.12104 1.17467 0.81405 0.81364 0.21600 0.83525 0.82141 0.77357 0.09458 0.13758 0.12097 0.49814 0.18002 0.49814 0.18002 0.50481 0.20751 0.50481 0.20751 0.51326 0.23057 0.51326 0.23058 0.50467 0.19551 0.50558 0.23951 0.50467 0.19551 0.50558 0.23952 0.46835 0.13641 0.46835 0.13641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.874743 -0.520059 -0.520058 -0.207260 -0.207261 -0.166047 -0.166046 -0.197120 -0.197122 -0.406754 -0.406759 -0.195275 -0.195276 0.014269 0.014264 -0.075610 -0.075592 -0.343435 -0.343462 -0.244299 -0.244279 0.273407 0.273412 0.302579 0.302595 -0.285980 -0.286010 -0.399697 -0.399687 0.198261 0.198272 0.321834 0.321836 0.287671 0.287674 0.256170 0.256167 0.299821 0.254911 0.299819 0.254901 0.395240 0.395241 0.00000 3.11708755e-04 -2.12794357e+00 1.27505825e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -5.4087 0.0032 5.4087 -159.2955 -195.2047 -190.9638 0.0447 61.1405 0.0136 22.5258 -13.3834 -9.1425 0.0447 61.1405 0.0136 -0.1147 -190.9535 0.1776 -0.1612 -97.3716 0.1481 0.0260 -68.2782 0.0315 -85.8087 -14194.7358 -3893.9895 -3730.4761 -0.6996 967.3118 -0.4752 0.6328 351.7221 -0.3261 -2639.0050 -3262.8659 -982.8140 -0.3334 227.8033 -0.4390 0 -2024.7990438 7.009E-9 2.494E-5 16.7474135,-9.9502229,-6.7971906,0.033265,45.4564926,0.0101006 C01 [X(C16H12N2O12S1)] 0.0003117 -2.1279436 0.0012751 @ -0.000000947 0.000006482 -0.000001168 0.000001499 -0.000011403 0.000039913 -0.000001052 -0.000010940 -0.000038809 0.000026516 0.000044993 0.000051096 -0.000030263 0.000046600 -0.000043975 0.000027860 -0.000016902 -0.000004149 -0.000031496 0.000011018 -0.000006621 0.000000787 -0.000009827 0.000028860 -0.000000363 0.000016481 -0.000034023 -0.000031667 -0.000010433 -0.000043823 0.000034492 -0.000011855 0.000041238 -0.000033445 0.000002772 -0.000015171 0.000035472 0.000001035 0.000011915 -0.000026364 0.000025815 -0.000023567 0.000024775 -0.000045434 0.000044489 -0.000005705 -0.000003057 0.000008766 0.000003917 -0.000003109 -0.000013702 0.000042319 0.000023438 -0.000009851 -0.000036903 0.000024875 0.000011891 0.000008448 0.000004883 0.000002530 -0.000005614 0.000004489 -0.000000277 -0.000017429 -0.000013226 0.000015997 0.000013312 0.000003011 -0.000026835 -0.000019345 -0.000026982 0.000008641 0.000030104 -0.000027147 -0.000007422 -0.000002173 0.000013829 -0.000017566 -0.000000830 0.000009537 0.000017102 -0.000051133 -0.000003183 -0.000070693 0.000051271 -0.000006130 0.000069105 0.000071179 -0.000003936 0.000066118 -0.000081092 0.000010772 -0.000058451 -0.000009096 -0.000003672 -0.000005161 0.000008719 -0.000003660 0.000003511 -0.000002374 -0.000003771 -0.000000023 0.000002777 -0.000003923 -0.000000060 0.000001067 0.000000866 0.000002592 0.000000987 -0.000002195 -0.000001293 0.000018061 -0.000007442 0.000004118 0.000004579 -0.000004987 0.000011925 -0.000015749 -0.000007182 -0.000004995 -0.000005373 -0.000007088 -0.000011314 0.000002134 -0.000001634 0.000003605 -0.000001863 -0.000001778 -0.000004461 444.2423999999998 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000257515 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H12N2O12S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.2423999999998 0 1 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2454.inp" -scrdir="/scratch/" chk=000257515-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 000257515 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 32 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000029 0.033166 0.008055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3178.9560294849 342 804 342 117 117 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.2423999999998 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636084 0.000000 1.636083 2.894587 0.000000 6.076652 6.726109 6.702631 0.000000 6.076669 6.702677 6.726125 9.803275 0.000000 6.370294 7.428501 6.320368 2.694643 10.353572 0.000000 6.370485 6.320693 7.428692 10.353523 2.694346 11.421307 0.000000 5.366623 6.773072 5.051386 4.052014 8.678713 2.282161 10.116267 0.000000 5.366694 5.051490 6.773133 8.678824 4.051979 10.116439 2.282169 9.199873 0.000000 8.399278 8.581467 9.504226 3.675474 10.906440 6.248689 10.880058 7.469519 8.911637 0.000000 8.399361 9.504318 8.581654 10.906143 3.675491 10.879981 6.248256 8.911428 7.469326 12.260181 0.000000 6.836801 7.339944 7.885996 2.860513 8.835111 5.169552 9.175008 5.762270 7.447677 2.334802 9.973966 0.000000 6.837120 7.886210 7.340443 8.835122 2.860511 9.175433 5.168851 7.448008 5.761891 9.974077 2.334801 7.714602 0.000000 5.285594 6.481455 5.231893 2.861529 9.118959 1.285522 10.257437 1.294197 9.069793 6.427346 9.710668 4.960012 8.027401 0.000000 5.285625 5.231946 6.481475 9.119049 2.861525 10.257560 1.285524 9.069763 1.294196 9.710922 6.427266 8.027191 4.959780 9.121382 0.000000 1.891010 2.824921 2.830517 4.186201 6.860443 4.739330 7.276862 4.142715 5.912637 6.683398 8.794290 5.158951 6.944647 3.741276 6.068031 0.000000 1.891010 2.830528 2.824921 6.860448 4.186217 7.276786 4.739439 5.912560 4.142757 8.794365 6.683482 6.944447 5.159256 6.067987 3.741294 3.013746 0.000000 2.835187 4.069780 3.081815 3.705600 7.375493 3.569428 8.207582 2.765019 7.018264 6.775036 8.741957 5.138201 6.993164 2.460322 7.048678 1.396484 3.787378 0.000000 2.835200 3.081841 4.069783 7.375549 3.705608 8.207602 3.569557 7.018221 2.765067 8.742087 6.775051 6.992917 5.138296 7.048669 2.460338 3.787407 1.396485 4.790026 0.000000 2.842858 3.079396 4.082367 3.749448 7.359050 5.074956 7.378076 5.000812 5.654941 5.636533 9.520177 4.402858 7.483287 4.307428 6.104783 1.404096 3.795941 2.461243 4.119788 0.000000 2.842847 4.082372 3.079387 7.359017 3.749467 7.377961 5.074985 5.654815 5.000835 9.520301 5.636699 7.483223 4.403370 6.104689 4.307440 3.795912 1.404092 4.119717 2.461239 4.807888 0.000000 4.147062 5.187557 4.463378 2.403749 8.314295 2.388478 9.145843 2.365030 7.793798 5.765164 9.431319 4.262235 7.570703 1.483957 7.954121 2.405537 5.015530 1.408811 5.865384 2.825071 5.337701 0.000000 4.147077 4.463413 5.187563 8.314355 2.403752 9.145907 2.388482 7.793745 2.365046 9.431548 5.765161 7.570550 4.262243 7.954098 1.483965 5.015556 2.405545 5.865373 1.408816 5.337773 2.825074 6.873720 0.000000 4.693021 5.371033 5.384116 1.385765 8.733581 2.946926 9.236822 3.636294 7.607225 4.433401 10.100077 3.215342 8.049519 2.554231 7.991629 2.802592 5.542240 2.470493 6.103195 2.457448 6.115343 1.429526 7.123622 0.000000 4.693030 5.384155 5.371041 8.733567 1.385772 9.236822 2.946809 7.607104 3.636283 10.100301 4.433449 8.049442 3.215501 7.991533 2.554237 5.542225 2.802600 6.103131 2.470496 6.115366 2.457455 7.123554 1.429528 7.585871 0.000000 4.154459 4.461979 5.206594 2.479387 8.281712 4.329562 8.396340 4.784603 6.583352 4.374990 10.133956 3.330844 8.002762 3.833086 7.119101 2.415006 5.013888 2.836453 5.323580 1.406208 5.873084 2.451006 6.416642 1.420624 7.118065 0.000000 4.154452 5.206610 4.461972 8.281679 2.479405 8.396276 4.329492 6.583213 4.784605 10.134159 4.375167 8.002758 3.331366 7.118990 3.833092 5.013859 2.415003 5.323500 2.836447 5.873088 1.406209 6.416559 2.451004 7.118044 1.420626 6.863721 0.000000 6.972289 7.361149 7.804960 1.456320 10.487883 4.029738 10.761305 5.494749 8.902623 2.377317 11.764555 2.488552 9.583876 4.316407 9.519043 5.116352 7.710085 4.929942 8.005626 4.317617 8.356754 3.751597 8.913432 2.461495 9.478709 2.912115 9.210224 0.000000 6.972331 7.805045 7.361218 10.487747 1.456326 10.761243 4.029463 8.902411 5.494690 11.764734 2.377327 9.583813 2.488554 9.518843 4.316407 7.710039 5.116393 8.005510 4.929968 8.356725 4.317671 8.913274 3.751614 9.478611 2.461521 9.210160 2.912171 11.272764 0.000000 7.253571 7.619874 8.275151 2.482050 9.889130 5.055998 10.088548 6.109064 8.227403 1.396393 11.147545 1.242966 8.893573 5.106293 8.896537 5.484146 7.642501 5.461682 7.729076 4.585967 8.283687 4.435754 8.450202 3.168692 9.023812 3.299133 8.938133 1.531525 10.689341 0.000000 7.253766 8.275315 7.620192 9.889014 2.482056 10.088693 5.055470 8.227426 6.108825 11.147646 1.396394 8.893524 1.242965 8.896501 5.106166 7.642564 5.484334 7.729121 5.461748 8.283681 4.586280 8.450161 4.435770 9.023758 3.168800 8.938066 3.299467 10.689320 1.531531 10.053592 0.000000 2.966167 4.423394 2.643749 4.576603 7.316212 3.830439 8.410920 2.464528 7.487279 7.783429 8.424534 6.059217 6.906022 2.646468 7.337620 2.182252 3.819180 1.094518 5.030275 3.455539 3.827097 2.173988 6.024734 3.460286 6.050544 3.930780 5.059447 5.890588 7.792616 6.441844 7.524310 0.000000 2.966190 2.643776 4.423402 7.316318 4.576606 8.410981 3.830630 7.487280 2.464597 8.424640 7.783412 6.905690 6.059224 7.337660 2.646479 3.819245 2.182254 5.030317 1.094518 3.827211 3.455535 6.024793 2.173988 6.050655 3.460286 5.059575 3.930774 7.792765 5.890607 7.524229 6.441859 5.441364 0.000000 2.946560 2.614046 4.407495 4.657335 7.270128 6.148478 6.900831 6.065958 5.033908 5.991862 9.793107 4.951919 7.754132 5.400741 5.627749 2.172466 3.807077 3.443541 3.813218 1.095001 5.028454 3.919309 5.062405 3.456263 6.053086 2.185062 6.020096 4.991216 8.404063 5.117048 8.493337 4.347853 3.251621 0.000000 2.946541 4.407489 2.614025 7.270079 4.657354 6.900647 6.148510 5.033768 6.065985 9.793210 5.992088 7.754124 4.952562 5.627645 5.400752 3.807042 2.172462 3.813140 3.443538 5.028441 1.095001 5.062325 3.919312 6.053047 3.456269 6.020076 2.185063 8.404062 4.991277 8.493351 5.117440 3.251499 4.347850 5.416886 0.000000 4.998315 5.034531 6.172530 2.761128 8.828203 5.052119 8.691117 5.756792 6.706972 3.630198 10.803650 3.078889 8.593199 4.734895 7.413861 3.401178 5.777614 3.928847 5.869028 2.155533 6.731957 3.449852 6.909484 2.188613 7.732199 1.092658 7.638850 2.604915 9.833068 2.814534 9.569255 5.023237 5.453872 2.499437 6.980191 0.000000 4.998291 6.172532 5.034500 8.828147 2.761159 8.691024 5.052007 6.706799 5.756792 10.803884 3.630501 8.593286 3.079639 7.413716 4.734905 5.777566 3.401166 5.868923 3.928838 6.731943 2.155520 6.909373 3.449853 7.732156 2.188619 7.638830 1.092656 9.833121 2.604998 9.569367 2.815052 5.453714 5.023227 6.980195 2.499420 8.459737 0.000000 7.944136 8.381187 8.665520 2.037099 11.451143 4.109796 11.813699 5.865024 9.977760 2.618935 12.524688 3.176591 10.381794 4.684404 10.580905 6.068271 8.714168 5.724827 9.063687 5.358748 9.289251 4.433217 9.954674 3.311108 10.461713 3.959183 10.140278 1.101422 12.173395 2.157383 11.508942 6.606244 8.880237 6.062117 9.268238 3.680106 10.705241 0.000000 6.867771 7.026653 7.772039 2.139002 10.774911 4.607770 10.812989 6.101099 8.839999 2.640546 12.348942 3.196757 10.145286 4.870723 9.546945 5.094887 7.772636 5.127232 8.003136 4.119566 8.570372 4.107320 9.008867 2.739990 9.711609 2.770463 9.497608 1.106655 11.663705 2.176578 11.209279 6.142203 7.653332 4.632162 8.653896 2.215367 10.206111 1.786301 0.000000 7.944146 8.665567 8.381196 11.451099 2.037097 11.813717 4.109475 9.977597 5.864984 12.525016 2.619006 10.381854 3.176572 10.580762 4.684405 8.714141 6.068280 9.063597 5.724833 9.289262 5.358757 9.954570 4.433219 10.461688 3.311110 10.140280 3.959191 12.173508 1.101420 11.509090 2.157377 8.880096 6.606247 9.268271 6.062126 10.705267 3.680129 13.079687 12.557940 0.000000 6.867759 7.772135 7.026642 10.774589 2.139013 10.812643 4.607761 8.839524 6.101138 12.348954 2.640499 10.145064 3.196779 9.546516 4.870816 7.772479 5.094874 8.002855 5.127260 8.570254 4.119501 9.008522 4.107360 9.711343 2.739983 9.497424 2.770371 11.663524 1.106654 11.209131 2.176593 7.653000 6.142251 8.653853 4.632066 10.205956 2.215182 12.557642 12.038001 1.786297 0.000000 8.784171 8.953942 9.965559 4.438251 10.734438 6.981093 10.651539 8.013348 8.714495 0.995523 12.055908 2.445261 9.760548 7.061496 9.537871 7.146666 8.985456 7.303372 8.812915 6.092861 9.693535 6.373336 9.372615 5.089917 10.035490 4.939435 10.181180 3.264571 11.590268 1.977035 10.948543 8.300914 8.505207 6.368103 10.050255 4.189837 10.844201 3.536174 3.569052 12.285992 12.249501 0.000000 8.784305 9.965668 8.954222 10.734133 4.438270 10.651558 6.980569 8.714398 8.013083 12.055856 0.995523 9.760443 2.445265 9.537685 7.061370 8.985416 7.146796 8.812847 7.303393 9.693407 6.093112 9.372430 6.373328 10.035272 5.089985 10.180960 4.939690 11.590061 3.264583 10.948423 1.977038 8.505199 8.300887 10.050130 6.368450 10.843923 4.190259 12.285627 12.249453 3.536241 3.569010 11.836980 0.000000 C16H12N2O12S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.2423999999998 AuxInfo=1/0/N:20,21,26,27,18,19,28,29,16,17,22,23,24,25,30,31,14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24,25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:43SO1O1OOO1O1O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;;;;;s6s8;s7s9;s1;s1;s16;s17;s16;s17;s14s18;s15s19;s4s22;s5s23;s20s24;s21s25;s4;s5;s10s12s28;s11s13s29;s18;s19;s20;s21;s26;s27;s28;s28;s29;s29;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1628888 0.0654372 0.0647200 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= 23005 NPrTT= 120002 LenC2= 17097 LenP2D= 50956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.46D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 303 304 304 304 305 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2023.65995264842 -2023.59314328145 0.066809366974 -2014.70041410880 8.892729172646 -2023.77052107792 -9.070106969112 -2024.01573154328 -0.245210465364 -2024.45248415538 -0.436752612101 -2024.55674406638 -0.104259911000 -2024.72116579366 -0.164421727281 -2024.79581316661 -0.074647372946 -2024.79686774766 -0.001054581050 -2024.79804089681 -0.001173149154 -2024.79829124299 -0.000250346176 -2024.79838121062 -0.000089967635 -2024.79843698553 -0.000055774911 -2024.79873948493 -0.000302499391 -2024.79905194966 -0.000312464733 -2024.79910135501 -0.000049405354 -2024.79910686853 -0.000005513517 -2024.79905067515 0.000056193378 -2024.79904839925 0.000002275898 -2024.79904537255 0.000003026700 -2024.79905297153 -0.000007598980 -2024.79905563589 -0.000002664353 -2024.79905568519 -0.000000049306 -2024.79905568746 -0.000000002266 -2024.79905568780 -0.000000000340 -2024.79905568785 -0.000000000052 -2024.79905568795 -0.000000000097 -2024.79905569 28 2.016914636827e+03 -1.111470717946e+04 3.894037457457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374188 IEndB= 374188 NGot= 402653184 MDV= 402412943 LenX= 402412943 LenY= 402295538 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652408 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= 610000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 8.32D+02 1.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 2.07D+03 1.36D+01. 129 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 3.25D+00 1.36D-01. 129 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 3.92D-03 5.10D-03. 119 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 1.11D-06 7.41D-05. 32 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 1.16D-10 7.23D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 3.48D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 670 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.581 0.002 202.280 -6.186 -0.027 273.176 686.672 0.011 355.482 -65.466 -0.109 658.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8673.100S 2018-02-23T04:08:28.000+01:00 -88.31239 -18.85010 -18.85010 -18.84810 -18.84810 -18.81175 -18.81175 -18.80933 -18.80932 -18.80931 -18.80930 -18.77742 -18.77742 -14.22370 -14.22370 -10.07960 -10.07960 -10.03272 -10.03272 -10.01559 -10.01559 -10.00159 -10.00159 -9.98173 -9.98171 -9.96921 -9.96921 -9.96817 -9.96817 -9.96252 -9.96251 -7.90427 -5.92407 -5.92215 -5.92148 -1.12099 -1.12099 -1.05958 -1.05958 -1.03098 -1.03097 -0.98347 -0.98025 -0.98025 -0.96467 -0.96466 -0.89285 -0.84716 -0.84678 -0.77706 -0.77241 -0.75522 -0.75305 -0.73132 -0.72040 -0.67476 -0.66951 -0.66286 -0.63074 -0.61871 -0.59056 -0.58941 -0.57744 -0.54946 -0.52948 -0.52926 -0.50874 -0.50378 -0.50340 -0.50263 -0.50011 -0.48870 -0.48001 -0.47550 -0.47386 -0.46914 -0.46500 -0.46314 -0.44785 -0.44666 -0.44644 -0.44523 -0.43812 -0.43623 -0.41637 -0.41463 -0.40993 -0.40540 -0.40270 -0.40029 -0.39696 -0.38013 -0.37927 -0.37694 -0.37569 -0.34468 -0.33809 -0.33327 -0.33327 -0.31656 -0.31654 -0.28940 -0.28845 -0.27859 -0.27764 -0.27614 -0.27612 -0.26825 -0.26603 -0.26236 -0.25624 -0.25461 -0.25410 -0.25354 -0.24646 -0.24312 -0.24081 -0.14766 -0.14603 -0.10389 -0.09142 -0.09135 -0.08776 -0.08380 -0.07748 -0.07689 -0.02317 -0.01828 -0.01349 -0.01206 -0.00730 0.01701 0.01888 0.04586 0.04710 0.05016 0.06172 0.06206 0.06481 0.08638 0.08850 0.10280 0.10914 0.11019 0.11363 0.11840 0.12282 0.12959 0.13099 0.13250 0.14464 0.15022 0.15402 0.16573 0.16953 0.18429 0.18806 0.19114 0.19561 0.19601 0.21289 0.21476 0.22184 0.22418 0.23096 0.24219 0.25125 0.25187 0.25437 0.26002 0.26981 0.28133 0.28139 0.28324 0.28412 0.28990 0.29458 0.29919 0.29985 0.30746 0.31384 0.32280 0.32554 0.33144 0.33821 0.34400 0.34611 0.34977 0.35402 0.36041 0.36046 0.36420 0.36831 0.37946 0.38314 0.38672 0.39252 0.39821 0.40180 0.41426 0.41759 0.44311 0.44450 0.44942 0.45328 0.46281 0.46345 0.46853 0.48300 0.48515 0.49338 0.50224 0.51408 0.52705 0.53187 0.53851 0.54372 0.55067 0.55615 0.56210 0.56236 0.56627 0.57586 0.57626 0.59820 0.60291 0.60418 0.61352 0.61852 0.62654 0.63174 0.63406 0.63857 0.64343 0.66258 0.67039 0.67069 0.68725 0.68918 0.69549 0.69932 0.71331 0.72029 0.74038 0.74638 0.75148 0.75306 0.76050 0.76598 0.77207 0.78521 0.78926 0.80423 0.81684 0.82151 0.82794 0.83544 0.83591 0.85444 0.85910 0.86247 0.86371 0.87899 0.88881 0.89300 0.89303 0.90745 0.93729 0.93925 0.95060 0.96262 0.98447 0.98973 0.99640 1.00592 1.00889 1.01909 1.04975 1.05309 1.06689 1.08930 1.10385 1.11879 1.15754 1.15834 1.18226 1.18330 1.28066 1.28378 1.28777 1.29126 1.33534 1.35591 1.39137 1.42742 1.44086 1.50770 1.54208 1.54454 1.55947 1.56051 1.64076 1.64368 1.70297 1.70316 1.78057 1.78357 5.04848 5.09825 5.16398 7.44841 22.19924 22.23264 22.32289 22.32295 22.49080 22.50247 22.51710 22.51981 22.53939 22.56048 22.61103 22.62017 22.65970 22.67188 22.72215 22.74690 31.32203 31.32273 41.40912 41.40960 41.43003 41.43143 41.44271 41.44348 41.48396 41.48466 41.51221 41.51278 41.53799 41.54013 191.70773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.874747 -0.520058 -0.520058 -0.207252 -0.207253 -0.166050 -0.166049 -0.197124 -0.197125 -0.406767 -0.406771 -0.195264 -0.195265 0.014273 0.014268 -0.075630 -0.075614 -0.343413 -0.343440 -0.244321 -0.244300 0.273421 0.273427 0.302498 0.302515 -0.285928 -0.285958 -0.399657 -0.399648 0.198248 0.198259 0.321830 0.321832 0.287680 0.287682 0.256177 0.256174 0.299808 0.254906 0.299807 0.254896 0.395248 0.395248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C 0.874747 -0.520058 -0.520058 -0.207252 -0.207253 -0.166050 -0.166049 -0.197124 -0.197125 -0.011518 -0.011523 -0.195264 -0.195265 0.014273 0.014268 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