Gaussian 09 GINC-KIMIK2072 CBGUSER 000191650 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 348.2938999999997 1 1 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28042.inp" -scrdir="/scratch/" chk=000191650.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191650 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 23 24 25 26 26 26 8 10 12 39 17 46 8 9 11 18 25 21 25 18 44 45 12 10 14 13 15 27 28 16 29 17 30 31 32 33 34 18 21 19 20 35 36 22 37 23 38 40 24 41 24 42 43 26 47 48 49 1.7242 1.756 1.4381 0.9895 1.4594 1.0049 1.3474 1.4354 1.501 1.3805 1.3619 1.3451 1.3866 1.3973 1.0218 1.0095 1.5043 1.3682 1.4763 1.477 1.4905 1.1167 1.1198 1.5078 1.1242 1.532 1.1159 1.1165 1.1023 1.1065 1.103 1.4227 1.4156 1.4015 1.4034 1.1027 1.1102 1.3983 1.0903 1.3968 1.0904 1.1014 1.3985 1.0921 1.3998 1.0923 1.0927 1.4833 1.1042 1.1057 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 12 17 8 8 9 18 21 18 18 44 1 1 4 4 4 10 1 1 9 4 4 4 15 15 27 2 2 2 8 8 16 10 10 10 17 17 30 9 9 9 32 32 33 11 11 18 12 12 19 3 3 3 13 13 35 5 5 7 16 16 22 16 16 23 6 6 15 19 19 24 20 20 24 22 22 23 5 5 6 25 25 25 47 47 48 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 10 39 46 9 11 11 25 25 44 45 45 4 12 12 10 14 14 9 13 13 15 27 28 27 28 28 8 16 29 16 29 29 17 30 31 30 31 31 32 33 34 33 34 34 18 21 21 19 20 20 13 35 36 35 36 36 7 15 15 22 37 37 23 38 38 15 40 40 24 41 41 24 42 42 23 43 43 6 26 26 47 48 49 48 49 49 89.804 111.5337 109.4993 112.6006 124.1015 123.298 118.6538 117.7483 116.2066 118.2357 113.1955 113.6824 115.83 130.4223 111.5889 121.2052 127.205 112.322 116.8163 130.8567 111.9518 107.4654 108.6299 112.3157 109.7616 106.4989 102.5005 112.9219 103.9504 113.7897 110.133 112.6691 110.149 110.0653 111.2089 111.029 109.4862 104.7964 112.093 111.8916 113.3373 106.5593 106.1848 106.2915 123.7906 120.2291 115.98 119.5361 120.4066 120.0377 108.8993 109.4604 102.468 113.2563 112.6474 109.5338 115.0985 121.0995 123.6722 119.822 120.7369 119.4325 119.8781 120.47 119.6515 123.3165 116.1391 120.5438 120.1637 119.8937 119.9407 120.1012 120.0091 119.8897 119.9931 120.0526 119.9538 123.1362 118.7334 118.1216 111.705 110.9552 112.5483 106.07 108.0634 107.1753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 8 8 39 39 39 46 46 46 9 9 11 11 8 8 11 11 8 8 8 9 9 9 25 25 18 18 25 25 21 21 44 44 45 45 1 1 1 4 4 4 4 4 14 14 4 4 4 10 10 10 1 1 1 9 9 9 4 4 27 27 28 28 2 2 8 8 29 29 10 10 10 30 30 30 31 31 31 11 11 21 21 11 11 18 18 12 12 20 20 12 12 19 19 16 16 37 37 16 16 38 38 19 19 41 41 20 20 42 42 5 5 5 6 6 6 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 8 8 10 10 12 12 12 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 11 11 18 18 25 25 21 21 25 25 18 18 18 18 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 4 12 9 13 8 16 29 13 35 36 1 12 1 12 10 14 10 14 15 27 28 15 27 28 7 15 6 26 15 40 5 26 5 15 5 15 2 16 29 2 16 29 1 13 1 13 32 33 34 32 33 34 17 30 31 17 30 31 18 21 18 21 18 21 19 20 19 20 19 20 3 35 36 3 35 36 3 35 36 5 7 5 7 6 40 6 40 22 37 22 37 23 38 23 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 47 48 49 47 48 49 -0.3399 -177.7134 0.4379 179.7182 -121.2818 1.5619 123.988 -85.2318 39.0734 155.2611 0.1644 177.0586 -179.8362 -2.942 0.1748 -179.5081 -179.8247 0.4925 -117.9219 118.2992 3.4486 62.0775 -61.7014 -176.552 176.716 0.7094 1.3692 -179.734 -0.7061 179.5796 -1.3874 179.7094 8.812 -175.297 148.5059 -35.6031 4.7842 -117.4724 114.9222 -172.0558 65.6876 -61.9178 -0.4276 -179.5784 179.2318 0.081 168.1304 -72.226 47.9479 -11.4994 108.1443 -131.6818 20.7654 -101.9832 142.3344 -160.1148 77.1365 -38.5458 -118.368 61.8497 2.6441 -177.1382 120.9162 -58.8661 119.3303 -59.0587 -124.3589 57.2521 1.9247 -176.4643 -33.9752 -156.0088 78.986 88.2057 -33.828 -158.8331 -156.5635 81.4028 -43.6023 177.6512 1.9972 -2.558 -178.212 -177.6121 2.09 2.5891 -177.7087 -179.1334 -0.2035 -0.7383 178.1916 179.0314 -0.7497 0.6504 -179.1306 0.3165 179.8111 -178.6274 0.8672 -0.1396 179.9157 179.6432 -0.3015 0.1935 179.9247 -179.3009 0.4303 -0.2821 179.9864 179.6627 -0.0688 133.1195 -108.7503 11.3419 -47.9279 70.2023 -169.7055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18519 LenP2D= 56640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.43D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00244 0.00439 0.00556 0.00666 0.00910 0.00936 0.00986 0.01024 0.01088 0.01332 0.01440 0.01461 0.01503 0.01613 0.01727 0.01834 0.01871 0.01909 0.01961 0.02060 0.02069 0.02077 0.02097 0.02099 0.02105 0.02106 0.02111 0.02116 0.02119 0.02625 0.02772 0.03453 0.04055 0.04302 0.05228 0.05560 0.05644 0.06018 0.06291 0.06460 0.06718 0.07273 0.07383 0.07483 0.07610 0.08724 0.09610 0.10140 0.11699 0.13094 0.13558 0.13795 0.15021 0.15872 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16024 0.16092 0.16127 0.16313 0.16383 0.19382 0.20499 0.21979 0.21998 0.22065 0.22476 0.23130 0.23478 0.23633 0.23890 0.24616 0.24950 0.24982 0.24998 0.25086 0.25141 0.25423 0.25814 0.27220 0.27778 0.29349 0.31045 0.31201 0.31568 0.31619 0.31872 0.31916 0.31973 0.32475 0.32761 0.32932 0.33070 0.33176 0.33233 0.33264 0.33352 0.33409 0.33464 0.33634 0.33901 0.34168 0.34498 0.34534 0.34547 0.34580 0.34763 0.34775 0.34937 0.36480 0.37373 0.40387 0.40695 0.41605 0.41678 0.42195 0.44050 0.44913 0.45326 0.45722 0.45878 0.45924 0.46159 0.46599 0.46727 0.47357 0.47748 0.48948 0.49841 0.51373 0.54480 0.54756 0.96628 RFO step: Lambda=-1.66806433D-07. 1 2 3 0.00143476 0.00000108 0.00000000 0.00000090 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.34380 3.44233 2.77606 1.87154 2.77788 1.87006 2.56154 2.70097 2.85116 2.59644 2.57454 2.57270 2.60793 2.61059 1.92947 1.92031 2.86102 2.61497 2.84286 2.84199 2.86653 2.08765 2.08173 2.89245 2.10242 2.92923 2.09487 2.08826 2.07936 2.08626 2.08622 2.70791 2.67262 2.67649 2.68295 2.09022 2.08258 2.67076 2.07526 2.66635 2.07191 2.07373 2.67123 2.06844 2.67578 2.06874 2.06859 2.84164 2.08472 2.08965 2.07764 1.55585 1.91353 1.93191 2.00773 2.15273 2.12269 2.06849 2.02422 2.02533 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0.05601 -3.09412 -3.11703 0.00399 -0.01259 3.10843 3.11301 -0.01313 0.00881 -3.11733 0.00440 3.13895 -3.11673 0.01783 0.00314 -3.14040 3.12931 -0.01423 0.00757 -3.13944 -3.12697 0.00920 -0.01136 3.13565 3.13218 -0.00400 2.31505 -1.92047 0.17888 -0.84472 1.20294 -2.98090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000016 0.008201 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.598597e-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 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 23 24 25 26 26 26 8 10 12 39 17 46 8 9 11 18 25 21 25 18 44 45 12 10 14 13 15 27 28 16 29 17 30 31 32 33 34 18 21 19 20 35 36 22 37 23 38 40 24 41 24 42 43 26 47 48 49 1.7695 1.8216 1.469 0.9904 1.47 0.9896 1.3555 1.4293 1.5088 1.374 1.3624 1.3614 1.3801 1.3815 1.021 1.0162 1.514 1.3838 1.5044 1.5039 1.5169 1.1047 1.1016 1.5306 1.1126 1.5501 1.1086 1.1051 1.1004 1.104 1.104 1.433 1.4143 1.4163 1.4198 1.1061 1.1021 1.4133 1.0982 1.411 1.0964 1.0974 1.4136 1.0946 1.416 1.0947 1.0946 1.5037 1.1032 1.1058 1.0994 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 12 17 8 8 9 18 21 18 18 44 1 1 4 4 4 10 1 1 9 4 4 4 15 15 27 2 2 2 8 8 16 10 10 10 17 17 30 9 9 9 32 32 33 11 11 18 12 12 19 3 3 3 13 13 35 5 5 7 16 16 22 16 16 23 6 6 15 19 19 24 20 20 24 22 22 23 5 5 6 25 25 25 47 47 48 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 10 39 46 9 11 11 25 25 44 45 45 4 12 12 10 14 14 9 13 13 15 27 28 27 28 28 8 16 29 16 29 29 17 30 31 30 31 31 32 33 34 33 34 34 18 21 21 19 20 20 13 35 36 35 36 36 7 15 15 22 37 37 23 38 38 15 40 40 24 41 41 24 42 42 23 43 43 6 26 26 47 48 49 48 49 49 89.1437 109.6372 110.6902 115.0345 123.3421 121.6214 118.5159 115.9795 116.0429 123.5032 118.2054 112.4929 120.1294 127.356 111.9316 121.0899 126.975 111.3847 119.9385 128.655 113.1128 106.2242 106.8942 111.5273 111.1447 107.6078 103.0671 112.8555 109.3804 113.287 109.1698 108.902 113.1201 110.006 109.2431 108.6976 108.6122 106.9674 110.0711 111.6843 112.3732 108.0494 107.14 107.3107 122.8381 121.5307 115.6285 119.7473 120.3553 119.8634 110.3719 111.634 105.4516 109.71 110.7206 108.8797 114.8437 120.8907 124.2517 120.1014 120.2172 119.6709 119.8773 120.1385 119.9782 124.153 115.4282 120.4172 119.9695 119.9457 120.0836 120.1667 119.8976 119.9356 120.016 120.0056 119.9778 124.6534 118.0915 117.247 110.3976 109.9084 110.6548 106.6084 110.304 108.8732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 8 8 39 39 39 46 46 46 9 9 11 11 8 8 11 11 8 8 8 9 9 9 25 25 18 18 25 25 21 21 44 44 45 45 1 1 1 4 4 4 4 4 14 14 4 4 4 10 10 10 1 1 1 9 9 9 4 4 27 27 28 28 2 2 8 8 29 29 10 10 10 30 30 30 31 31 31 11 11 21 21 11 11 18 18 12 12 20 20 12 12 19 19 16 16 37 37 16 16 38 38 19 19 41 41 20 20 42 42 5 5 5 6 6 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 8 8 10 10 12 12 12 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 11 11 18 18 25 25 21 21 25 25 18 18 18 18 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 4 12 9 13 8 16 29 13 35 36 1 12 1 12 10 14 10 14 15 27 28 15 27 28 7 15 6 26 15 40 5 26 5 15 5 15 2 16 29 2 16 29 1 13 1 13 32 33 34 32 33 34 17 30 31 17 30 31 18 21 18 21 18 21 19 20 19 20 19 20 3 35 36 3 35 36 3 35 36 5 7 5 7 6 40 6 40 22 37 22 37 23 38 23 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 47 48 49 47 48 0.3462 178.7734 0.3635 178.8081 -160.8774 -38.3124 83.0829 -88.4174 33.8793 151.9647 -0.9783 -179.2669 179.5278 1.2392 1.2668 -178.1001 -179.2298 1.4033 -119.104 118.2322 3.547 61.4345 -61.2293 -175.9145 -178.6428 2.6577 1.2762 -179.7901 0.3458 -179.196 -2.7698 178.2883 0.8752 179.5251 163.4935 -17.8566 15.3842 -106.8914 131.574 -166.4441 71.2803 -50.2542 -0.9491 -179.2231 178.3722 0.0983 162.1717 -77.8101 42.8507 -17.0932 102.925 -136.4142 49.2756 -72.487 170.3809 -132.5791 105.6583 -11.4739 -131.4808 49.1453 -11.8166 168.8095 108.2643 -71.1096 118.5072 -59.3685 -124.8434 57.2809 -3.1588 178.9655 -59.3228 177.2565 57.0573 63.1716 -60.2491 179.5517 179.2159 55.7952 -64.404 175.9006 -2.6717 -4.6913 176.7364 -177.3884 2.1318 3.1951 -177.2848 -178.6155 0.2037 -0.7293 178.09 178.3844 -0.7253 0.5112 -178.5985 0.2548 179.8522 -178.571 1.0265 0.1802 -179.9287 179.2913 -0.8176 0.438 -179.87 -179.1589 0.5332 -0.6563 179.6516 179.4527 -0.2394 132.6743 -110.003 10.2747 -48.3123 69.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.573971 0.000000 2.063179 4.072641 0.000000 2.579616 3.620443 4.467996 0.000000 7.012812 7.920754 8.553703 4.729481 0.000000 6.108104 6.697132 7.639837 4.320442 2.417041 0.000000 6.554597 7.497742 8.168832 4.068378 2.344081 4.176013 0.000000 1.724192 2.295078 3.785350 1.347353 5.877409 5.031749 5.365907 0.000000 2.603942 4.512941 3.971402 1.435416 4.890912 4.757507 4.204361 2.315659 0.000000 1.756034 4.189430 2.640267 2.318935 6.119699 5.678208 5.566260 2.456781 1.368154 0.000000 4.033117 4.497060 5.965986 1.501028 3.827152 3.775154 3.027621 2.517184 2.584420 3.744069 0.000000 2.737829 1.438103 4.675698 2.589692 6.632540 5.548393 6.193411 1.504252 3.789545 3.911798 3.166404 0.000000 2.757747 5.326986 2.434150 3.768974 7.057299 6.718349 6.546434 3.885195 2.587862 1.476960 5.134837 5.282072 0.000000 4.051278 5.950174 5.164131 2.536835 4.212626 4.743012 3.363553 3.697375 1.476259 2.548282 3.024357 5.101006 3.227518 0.000000 4.893192 5.535228 6.686350 2.479353 2.441078 2.429961 2.486181 3.537869 3.146135 4.368045 1.490453 4.216620 5.620443 3.155786 0.000000 3.806373 2.455755 5.673930 3.272204 6.279809 4.814427 6.304568 2.523121 4.548735 4.837807 3.426157 1.507818 6.216987 5.714989 4.035875 0.000000 2.851652 5.248319 1.459405 4.691798 8.190741 7.471521 7.895831 4.399713 3.787654 2.467202 6.156187 5.571759 1.531954 4.652848 6.652726 6.463450 0.000000 6.054338 6.901737 7.718425 3.603088 1.380490 2.782455 1.397320 4.815009 3.902071 5.219517 2.569875 5.582634 6.291074 3.338379 1.422722 5.439018 7.486118 0.000000 5.090552 3.526283 7.019122 4.110209 6.389094 5.071773 6.385898 3.625846 5.502477 6.003841 3.759935 2.514201 7.436799 6.496729 4.293951 1.401497 7.800151 5.570739 0.000000 3.961749 3.047868 5.554898 3.803094 6.347691 4.464207 6.815243 3.088266 4.825014 4.954446 4.144725 2.526895 6.187351 5.973105 4.367117 1.403428 6.238524 5.750736 2.429598 0.000000 5.008669 5.490404 6.716805 3.077114 2.757914 1.345062 3.724036 3.771175 3.754636 4.716744 2.519877 4.275409 5.926021 3.996586 1.415583 3.685491 6.710860 2.406759 4.023395 3.593568 0.000000 6.202080 4.699823 8.057558 5.168596 6.545310 4.985782 6.949023 4.797587 6.503736 7.049336 4.673710 3.800248 8.451989 7.387127 4.818111 2.422509 8.770752 5.980979 1.398289 2.799435 4.240869 0.000000 5.316694 4.352088 6.822695 4.928800 6.506936 4.370398 7.345794 4.406189 5.943345 6.182373 4.988447 3.808015 7.379327 6.932916 4.884685 2.423585 7.419729 6.150106 2.800838 1.396806 3.838587 2.423293 0.000000 6.297525 5.035553 7.974482 5.514888 6.601562 4.640978 7.406441 5.114426 6.695080 7.126852 5.216152 4.305651 8.427741 7.582524 5.090561 2.797978 8.605657 6.256903 2.424069 2.423161 4.153552 1.398481 1.399793 0.000000 7.002440 7.803655 8.486772 4.981747 1.361931 1.386598 3.598124 5.932774 5.215464 6.283490 4.257884 6.588014 7.216163 4.797226 2.768567 5.996150 8.152624 2.358753 6.157796 5.789470 2.338493 6.102957 5.734364 5.891800 0.000000 8.284413 9.126127 9.630340 6.408478 2.448945 2.462049 4.790297 7.318800 6.534179 7.522431 5.740670 7.959508 8.317592 6.021701 4.251774 7.260883 9.189171 3.715038 7.391358 6.888203 3.687506 7.144661 6.626637 6.757919 1.483296 0.000000 4.578830 5.139603 6.425089 2.122797 4.085917 4.602688 2.606795 3.197277 2.872092 4.095542 1.116703 3.872641 5.384125 2.987370 2.175419 4.353055 6.560589 2.710332 4.559808 5.200913 3.462526 5.530355 6.069038 6.212229 4.817924 6.280587 0.000000 4.317875 4.103536 6.358939 2.140303 4.468861 4.106396 3.807086 2.615543 3.480283 4.452189 1.119785 2.677301 5.908504 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0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764650 0.000000 2.817980 5.207197 0.000000 2.608372 3.650734 4.994672 0.000000 7.186386 7.996043 8.835404 4.832379 0.000000 6.137387 6.867095 7.599581 4.339565 2.428750 0.000000 6.849783 7.486887 8.860667 4.270829 2.321899 4.181398 0.000000 1.769465 2.335787 4.505596 1.355506 5.981909 5.103779 5.505455 0.000000 2.659196 4.618281 4.331415 1.429290 5.020610 4.666670 4.570543 2.349458 0.000000 1.821602 4.387105 2.983626 2.331342 6.276507 5.593712 5.954180 2.520497 1.383782 0.000000 4.070872 4.467093 6.483334 1.508767 3.844417 3.831880 3.036484 2.522290 2.565255 3.753473 0.000000 2.848259 1.469030 5.567386 2.572933 6.592345 5.594199 6.101047 1.513987 3.811882 4.007746 3.104053 0.000000 2.883479 5.625299 2.479929 3.796539 7.205594 6.576395 6.981080 3.989985 2.603162 1.503918 5.143754 5.441476 0.000000 4.137161 6.057629 5.395179 2.554731 4.330351 4.587379 3.835986 3.749349 1.504375 2.584990 2.997343 5.118537 3.228122 0.000000 4.967760 5.575427 7.028998 2.524711 2.441893 2.452665 2.488010 3.589411 3.153872 4.398594 1.516903 4.175761 5.634447 3.134208 0.000000 3.822681 2.499506 6.253514 3.289083 6.255735 4.886228 6.222325 2.543070 4.544162 4.856018 3.466653 1.530619 6.272545 5.717773 4.045825 0.000000 3.273878 5.964950 1.469990 4.763895 8.031834 6.992898 8.150031 4.683801 3.761220 2.548580 6.165763 5.987101 1.550082 4.488163 6.509972 6.616357 0.000000 6.241367 6.937908 8.159303 3.730776 1.373976 2.804091 1.381466 4.919672 4.080695 5.417267 2.590717 5.525589 6.489330 3.529905 1.432967 5.408278 7.466426 0.000000 5.146672 3.577115 7.647638 4.120087 6.160777 5.002802 6.093651 3.663307 5.480745 6.026865 3.767996 2.549530 7.488806 6.453562 4.188896 1.416339 7.935157 5.358584 0.000000 3.881451 3.096518 5.797157 3.870416 6.560849 4.738522 6.955420 3.113907 4.842518 4.927039 4.301999 2.560255 6.177487 6.033766 4.555261 1.419756 6.199368 5.937495 2.454439 0.000000 4.991119 5.612500 6.787904 3.050538 2.753605 1.361413 3.715142 3.801770 3.608865 4.587004 2.558329 4.297998 5.757032 3.802358 1.414291 3.761094 6.313130 2.409728 4.000372 3.848113 0.000000 6.224791 4.762365 8.502952 5.212674 6.362221 4.962503 6.706550 4.850108 6.486630 7.044960 4.767364 3.851079 8.455109 7.356291 4.791010 2.451795 8.757881 5.829827 1.413305 2.832156 4.289551 0.000000 5.226702 4.408869 6.887337 5.017326 6.752790 4.699705 7.498842 4.448311 5.957887 6.131289 5.199191 3.854795 7.320326 6.992305 5.115471 2.449971 7.224518 6.367395 2.827893 1.410973 4.150355 2.450629 0.000000 6.257825 5.100408 8.171504 5.590141 6.651223 4.807308 7.380465 5.167070 6.691624 7.088543 5.395885 4.360112 8.379751 7.595752 5.217753 2.829774 8.443863 6.312622 2.447755 2.450252 4.355989 1.413553 1.415961 0.000000 7.099064 7.925353 8.548549 5.028682 1.362389 1.380055 3.576343 6.012443 5.219072 6.308194 4.276703 6.579165 7.203621 4.748144 2.760839 6.003879 7.782371 2.351852 5.979222 6.028773 2.324658 5.964745 6.017836 5.979270 0.000000 8.402966 9.298778 9.590827 6.473411 2.458996 2.462914 4.778150 7.425824 6.547998 7.555065 5.779539 7.986036 8.300912 5.972902 4.264283 7.295936 8.744168 3.722070 7.227176 7.159492 3.695587 7.005044 6.939373 6.853007 1.503729 0.000000 4.591724 5.074010 6.959638 2.104331 4.074809 4.622982 2.628108 3.179643 2.819970 4.070883 1.104736 3.815363 5.347545 2.916606 2.179741 4.415238 6.565687 2.714759 4.634664 5.346476 3.467787 5.690868 6.283378 6.430647 4.800767 6.277932 0.000000 4.319842 3.998894 6.945317 2.110906 4.451556 4.245732 3.649777 2.576016 3.434987 4.437726 1.101606 2.566321 5.906143 4.070308 2.172577 2.811541 6.832051 3.244047 2.857054 3.904380 2.958034 3.955887 4.765950 4.785669 4.804497 6.289145 1.780520 0.000000 3.638670 2.116722 6.441242 2.849035 6.603686 5.963728 5.781465 2.153167 4.181413 4.591710 2.968267 1.112552 6.049292 5.326900 4.219985 2.164225 6.791166 5.424604 2.600581 3.462911 4.637260 4.012098 4.614117 4.833118 6.786923 8.241004 3.450877 2.210725 0.000000 3.222430 5.839786 2.745584 4.337918 8.013775 7.548110 7.522012 4.431361 3.226351 2.152073 5.684070 5.821766 1.108557 3.820213 6.370915 6.848981 2.175631 7.193698 8.064166 6.881728 6.647618 9.135004 8.110900 9.154729 8.131222 9.275370 5.732569 6.398055 6.327207 0.000000 3.813239 6.501741 3.422233 4.122557 6.789587 6.391200 6.641710 4.626312 2.740961 2.139719 5.273072 6.129029 1.105062 2.811453 5.550693 6.867399 2.171940 6.193973 7.990302 6.782528 5.722400 8.898796 7.834265 8.827369 6.839927 7.842582 5.385175 6.174061 6.668029 1.779060 0.000000 4.491031 6.705760 5.238708 3.440865 5.194928 5.493984 4.700100 4.481256 2.147113 2.733776 4.053741 5.930944 2.837362 1.100350 4.223133 6.634354 4.166755 4.511355 7.461566 6.873537 4.814613 8.387108 7.870121 8.569237 5.599842 6.697030 3.874699 5.105708 6.175908 3.299746 2.155596 0.000000 4.695900 6.550466 5.802238 3.007434 3.551927 3.752071 3.627645 4.221174 2.170089 3.211647 3.208440 5.506673 3.797551 1.103999 2.803451 5.822608 4.802441 3.045857 6.479968 5.985834 3.230413 7.197277 6.758059 7.320800 3.825761 4.953892 3.336283 4.283733 5.790212 4.576845 3.264435 1.783916 0.000000 4.755686 6.327406 6.313186 2.792472 4.135827 4.889085 3.089287 4.076545 2.178588 3.391125 2.776894 5.291058 4.132361 1.103982 3.043615 5.950331 5.491991 3.161578 6.498621 6.489286 4.062670 7.452573 7.445238 7.880094 4.848819 6.125440 2.316627 3.833068 5.267696 4.542403 3.753396 1.773570 1.778456 0.000000 4.321497 7.010546 2.140845 5.762808 8.777222 7.834454 8.913238 5.753316 4.645047 3.491842 7.131427 7.074332 2.186936 5.149165 7.425463 7.722149 1.106096 8.278943 9.037407 7.281539 7.247341 9.847740 8.268001 9.502789 8.539290 9.408260 7.454596 7.853353 7.852836 2.508641 2.476758 4.624402 5.446055 6.145280 0.000000 3.502905 6.061969 2.058791 4.702892 7.505090 6.254504 7.920805 4.686022 3.784596 2.797952 6.008487 5.940717 2.196838 4.457707 6.124976 6.320519 1.102056 7.084750 7.604835 5.735586 5.720152 8.280181 6.607626 7.839403 7.098308 7.963294 6.544672 6.674759 6.817383 3.098146 2.546169 4.289902 4.523015 5.529959 1.796344 0.000000 5.528991 3.807085 8.198649 4.274187 6.295880 5.543886 5.860842 3.918389 5.696797 6.351017 3.702632 2.754818 7.848388 6.591714 4.329136 2.185778 8.465830 5.359942 1.098183 3.451495 4.477884 2.177163 3.925821 3.440642 6.340388 7.648060 4.360516 2.637025 2.336027 8.323208 8.331280 7.608606 6.722972 6.459940 9.560288 8.237935 0.000000 3.200576 2.965870 4.794097 3.829147 6.968624 5.106504 7.362607 2.949564 4.546597 4.343746 4.614502 2.768987 5.448521 5.833928 4.934415 2.186540 5.293718 6.343474 3.448849 1.096407 4.225460 3.928464 2.176910 3.443337 6.414868 7.526175 5.617152 4.413334 3.837029 6.148745 6.133554 6.542460 5.843526 6.434703 6.358151 4.847889 4.359308 0.000000 3.670302 0.990377 5.937765 4.479504 8.537530 7.290975 8.110560 3.200304 5.526979 5.324258 5.130943 2.028982 6.550658 6.948992 6.156706 2.556833 6.780443 7.523553 3.429767 3.094738 6.090631 4.478400 4.222472 4.807115 8.399535 9.734381 5.789047 4.509998 2.539525 6.787612 7.432926 7.640739 7.374716 7.200912 7.825572 6.812836 3.692723 3.125424 0.000000 4.337096 4.812100 6.150060 2.867629 3.850071 2.083419 4.648919 3.237823 3.562475 4.274000 2.785114 3.611289 5.496863 4.154321 2.185401 2.926755 5.872872 3.422545 3.407405 2.796473 1.097372 3.717839 3.169835 3.607483 3.304498 4.544733 3.845181 2.973141 4.158532 6.393347 5.652583 5.120112 3.737406 4.565098 6.872088 5.259418 4.085277 3.146398 5.233231 0.000000 7.225932 5.658509 9.569373 6.018708 6.624900 5.462811 6.932517 5.760731 7.323299 7.985903 5.358081 4.725292 9.419232 8.083309 5.307736 3.443018 9.789483 6.155128 2.177142 3.926706 4.914280 1.094574 3.443009 2.178846 6.299085 7.255268 6.181683 4.487855 4.688676 10.086846 9.817620 9.146516 7.897005 8.069454 10.877403 9.310890 2.503378 5.022975 5.326460 4.526259 0.000000 5.653747 5.128887 6.891632 5.716875 7.274734 5.029278 8.245448 5.155028 6.477543 6.513851 6.027908 4.732944 7.548421 7.487442 5.817956 3.442260 7.237132 7.034071 3.922614 2.174658 4.694362 3.441789 1.094732 2.179556 6.383617 7.137307 7.126837 5.715871 5.587337 8.392700 8.049166 8.290837 7.173875 8.056523 8.219933 6.521207 5.020487 2.504523 4.945939 3.711043 4.346582 0.000000 7.276021 6.161613 9.041679 6.589968 7.103438 5.202870 8.050949 6.229738 7.640466 8.051823 6.324714 5.454752 9.296554 8.462887 5.973928 3.924416 9.284884 6.942869 3.439695 3.440917 5.010619 2.178071 2.179940 1.094649 6.315384 6.984023 7.353826 5.743277 5.906022 10.116725 9.699207 9.437143 8.090707 8.756355 10.316285 8.604477 4.343913 4.345734 5.816408 4.359523 2.509654 2.509221 0.000000 7.812830 8.506814 9.712248 5.256399 2.429511 4.669349 1.021034 6.511519 5.442342 6.817805 4.053420 7.115780 7.743365 4.532000 3.371562 7.184797 8.913453 2.046833 6.990224 7.878119 4.454867 7.502546 8.336995 8.157406 3.789339 4.737662 3.620002 4.646236 6.785620 8.285144 7.298376 5.279397 4.223131 3.774322 9.615299 8.660240 6.747528 8.297405 9.122641 5.462501 7.646407 9.047975 8.749903 0.000000 6.664038 7.093616 8.858763 4.098320 3.262995 4.854698 1.016185 5.251228 4.546712 5.907018 2.813173 5.747642 7.008522 3.990967 2.786895 6.038462 8.260622 2.119164 5.876621 6.942564 4.153080 6.642207 7.601341 7.462647 4.438401 5.715292 2.136350 3.285635 5.272798 7.430725 6.776785 4.851069 4.051782 3.102303 9.055029 8.142416 5.487232 7.367057 7.715210 4.942607 6.850370 8.434116 8.209017 1.748117 0.000000 3.421091 5.683014 0.989591 5.694007 9.676938 8.541726 9.563807 5.171220 4.995725 3.613064 7.198675 6.194536 2.908658 6.014822 7.846281 7.009026 2.041590 8.950960 8.404957 6.627172 7.696108 9.321275 7.757109 9.036266 9.455130 10.513168 7.581695 7.650769 7.004853 2.804384 3.843103 5.740777 6.523554 6.879500 2.301111 2.861313 8.896138 5.624304 6.408268 7.077256 10.382941 7.775431 9.925461 10.412667 9.504786 0.000000 8.347886 9.453555 9.227533 6.685082 3.255477 2.690298 5.540206 7.576073 6.604562 7.459061 6.224543 8.232147 8.058457 6.064667 4.750224 7.537247 8.336316 4.412411 7.636065 7.209416 3.982464 7.402118 6.966012 7.059148 2.152806 1.103184 6.791756 6.796982 8.619223 9.083067 7.573730 6.682301 4.989722 6.398475 8.931417 7.479877 8.172839 7.444777 9.905607 4.676169 7.764951 7.007518 7.167026 5.564789 6.471451 10.156061 0.000000 8.956875 9.578773 10.252674 7.043065 3.120886 2.825442 5.370339 7.886745 7.291762 8.288115 6.266046 8.260556 9.125847 6.856572 4.768558 7.398247 9.510456 4.312499 7.166258 7.236221 4.085634 6.740684 6.819157 6.553069 2.148588 1.105797 6.836633 6.607860 8.499176 10.111682 8.749469 7.649339 5.878566 6.980806 10.225794 8.693481 7.608509 7.718046 9.912544 4.832876 6.867885 6.998433 6.528566 5.334301 6.249340 11.199647 1.771204 0.000000 9.090722 10.070817 10.269326 7.034849 2.546770 3.379710 4.713994 8.099630 7.019235 8.097224 6.255399 8.724106 8.776887 6.235553 4.764181 8.142063 9.328821 3.916197 8.037173 8.110554 4.471731 7.884085 7.962801 7.841297 2.153205 1.099438 6.584752 6.831552 8.892584 9.703673 8.214547 6.884532 5.227207 6.265698 9.931784 8.605612 8.354011 8.470924 10.552395 5.418684 8.074001 8.204920 7.990998 4.444428 5.705879 11.158275 1.807628 1.793902 0.000000 0.2133306 0.1583370 0.1151298 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= 303 303 303 303 303 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18407 LenP2D= 56077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.01D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 304 304 304 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1503.10779186233 -1502.77026330825 0.337528554077 -1502.99865169778 -0.228388389528 -1503.31838746239 -0.319735764611 -1503.49961505015 -0.181227587767 -1503.52533486402 -0.025719813871 -1503.52949473229 -0.004159868270 -1503.53053599225 -0.001041259959 -1503.53065321170 -0.000117219448 -1503.53065904728 -0.000005835576 -1503.53061703943 0.000042007848 -1503.53062200086 -0.000004961425 -1503.53061878833 0.000003212525 -1503.53062350694 -0.000004718609 -1503.53062362371 -0.000000116775 -1503.53062363117 -0.000000007456 -1503.53062363132 -0.000000000147 -1503.53062363127 0.000000000048 -1503.53062363130 -0.000000000025 -1503.53062363 19 1.498370019145e+03 -8.675642009448e+03 3.084956897116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60957137e-01 -2.25933721e+00 -1.72700702e+00 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026999966 0.046328360 -0.013248772 0.029387880 -0.002276907 -0.001063381 0.028664787 -0.063486941 -0.008184593 0.000564952 -0.001281355 -0.002737968 -0.001344533 -0.002221650 -0.003541989 -0.006166665 0.005034538 0.016386779 0.000593019 0.008912927 0.004390797 -0.019555144 0.022488850 -0.008065175 -0.003174719 0.008423508 -0.002947436 -0.011141612 -0.000379780 0.003746160 0.002220136 0.004693473 -0.018277023 -0.009767004 0.002909233 -0.013282167 -0.020648409 -0.018809157 0.001642592 -0.017330936 -0.004208651 0.003616893 -0.005468485 0.003517729 0.006608123 -0.002238975 0.000473617 -0.010691181 0.004580136 -0.011641013 0.020395307 -0.010939999 -0.001945073 0.005957766 -0.001717369 0.002983264 -0.005792236 0.002978889 -0.008297266 0.003540492 0.000937112 -0.000788273 -0.005589843 -0.002759554 0.012210489 -0.004485955 0.003915284 -0.001575617 0.012363244 -0.000398245 0.010279695 0.008713264 0.011400326 -0.004143406 -0.014698501 -0.010198538 0.002035697 0.013774969 0.005100387 0.000178811 0.006028399 -0.002130634 -0.011110425 0.002497848 -0.005808818 0.003127555 0.010397758 0.003020011 0.001502734 0.002229052 0.005503835 0.001375465 -0.003300266 0.003517198 -0.000332176 -0.000168227 0.000371882 -0.000001407 -0.001110080 0.000001837 0.001700773 -0.000351677 -0.004113002 -0.001065755 0.002984640 -0.005518616 -0.004158973 -0.003690276 -0.000399843 -0.000466298 -0.004665034 0.000139849 -0.004601424 0.001786985 0.000549509 0.001659169 -0.001782858 -0.003790813 -0.000683435 -0.000061858 -0.000274238 0.001676477 -0.000565100 0.000216198 -0.000388756 0.001530729 -0.000152115 0.000945487 0.000783720 -0.001107587 -0.001477546 0.006068027 0.004447587 -0.001457571 -0.010587058 0.003859576 0.003704213 0.009343116 0.002617455 0.000233609 -0.001358958 0.001836511 0.000684547 -0.000697429 0.002721535 -0.000281367 -0.003841617 0.063486941 0.010250321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1503.58677882000 -1503.58677371192 0.000005108077 -1503.58694280941 -0.000169097488 -1503.58694031851 0.000002490901 -1503.58694615164 -0.000005833125 -1503.58694876339 -0.000002611753 -1503.58694963621 -0.000000872819 -1503.58694964002 -0.000000003817 -1503.58694964084 -0.000000000814 -1503.58694964094 -0.000000000105 -1503.58694964099 -0.000000000042 -1503.58694964 11 1.497214951942e+03 -8.580235371264e+03 3.037800373661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.276541 -18.894845 -18.878832 -14.235571 -14.129450 -14.096991 -14.090672 -10.130515 -10.115343 -10.102928 -10.100190 -10.099522 -10.084995 -10.068932 -10.066354 -10.048873 -10.041809 -10.040617 -10.039083 -10.032435 -10.025974 -10.022834 -10.017670 -10.016883 -10.016078 -9.967431 -7.876435 -5.898049 -5.893060 -5.888801 -1.085127 -1.065481 -1.045408 -1.013925 -0.958639 -0.922440 -0.899182 -0.894056 -0.880105 -0.851962 -0.826430 -0.818028 -0.790945 -0.789989 -0.777117 -0.742758 -0.735927 -0.712918 -0.697627 -0.677106 -0.669886 -0.664333 -0.659469 -0.632072 -0.614488 -0.602156 -0.591995 -0.588139 -0.576822 -0.569274 -0.559032 -0.552998 -0.545716 -0.537164 -0.534669 -0.530940 -0.518460 -0.512111 -0.507707 -0.499213 -0.497562 -0.492075 -0.491675 -0.487107 -0.483466 -0.480904 -0.475192 -0.460271 -0.453315 -0.448640 -0.442704 -0.441575 -0.430803 -0.420520 -0.415228 -0.411101 -0.404222 -0.400295 -0.390537 -0.368867 -0.356551 -0.353029 -0.342355 -0.340625 -0.340139 -0.336272 -0.312281 -0.291142 -0.220584 -0.169847 -0.163738 -0.156329 -0.152223 -0.150117 -0.137056 -0.099484 -0.079858 -0.070633 -0.061601 -0.048806 -0.044774 -0.033882 -0.029059 -0.025104 -0.017177 -0.012253 -0.010840 -0.004608 0.001215 0.004392 0.012869 0.019025 0.022812 0.027078 0.032449 0.035708 0.037585 0.040456 0.043433 0.048387 0.054029 0.061299 0.064297 0.067383 0.070341 0.072682 0.080135 0.085508 0.090103 0.095427 0.101054 0.105605 0.109200 0.111887 0.115915 0.117874 0.122728 0.125920 0.141790 0.145598 0.152575 0.158841 0.159780 0.171366 0.173907 0.175525 0.183106 0.187704 0.192706 0.196798 0.203702 0.205392 0.209622 0.216662 0.218337 0.223741 0.229085 0.236109 0.237372 0.248035 0.249914 0.253280 0.256954 0.261527 0.267347 0.270274 0.273433 0.278802 0.285222 0.288560 0.296202 0.300493 0.304886 0.308029 0.311575 0.316544 0.323830 0.328906 0.332865 0.343127 0.348345 0.355776 0.365915 0.374973 0.379373 0.385855 0.390773 0.410350 0.411349 0.413896 0.421053 0.424265 0.437093 0.444446 0.447235 0.464031 0.470610 0.474427 0.481580 0.502245 0.506533 0.516912 0.521942 0.534696 0.543047 0.557771 0.568245 0.577559 0.587723 0.601796 0.605836 0.614269 0.621368 0.629756 0.644178 0.646122 0.675001 0.679258 0.703157 0.709129 0.723822 0.733341 0.747902 0.753580 0.764611 0.782179 0.791784 0.797402 0.805293 0.808196 0.820864 0.832793 0.833733 0.836415 0.843200 0.851751 0.879419 0.888000 0.899415 0.910028 0.912779 0.929975 0.937437 0.945370 0.948073 0.962701 0.985410 0.996076 1.001759 1.004615 1.017978 1.023837 1.036670 1.047573 1.053558 1.070220 1.076974 1.106322 1.124761 1.151470 1.162649 1.214837 1.219133 1.220706 1.243530 1.269357 1.275034 1.285813 1.376387 1.406959 1.424062 1.454068 1.501767 1.610034 4.969757 5.010086 5.154126 7.362282 22.189149 22.236815 22.279769 22.352050 22.365844 22.401909 22.433607 22.443512 22.476759 22.495203 22.504112 22.513073 22.517629 22.540991 22.557572 22.570154 22.584689 22.598524 22.662119 31.352765 31.371710 31.439025 31.462810 41.353652 41.394984 191.632149 121.095739 29.117584 29.118959 22.044730 22.045713 22.045029 22.045352 15.953490 15.958263 15.956024 15.956109 15.956619 15.954155 15.957044 15.960110 15.953723 15.956049 15.954546 15.953924 15.954837 15.954717 15.954427 15.955578 15.955573 15.955983 15.954833 18.394373 17.456654 17.463023 17.471290 1.929216 2.436256 2.539867 1.802561 1.926400 1.844725 1.570663 2.088366 1.658368 1.775113 1.661671 1.614459 1.704023 1.624950 1.585368 1.748079 1.615078 1.672953 1.675161 1.629849 1.464804 1.527682 1.501925 1.535103 1.364744 1.339553 1.384673 1.477383 1.452121 1.592816 1.412347 1.455366 1.281550 1.362359 1.416968 1.357971 1.472459 1.226112 1.415410 1.332802 1.409638 1.320629 1.214348 1.237878 1.485979 1.250392 1.349937 1.716244 1.404256 1.363596 1.170022 1.444427 1.465140 1.143735 1.435588 1.712259 1.392368 1.825512 2.045107 1.722692 1.761699 1.524339 1.254017 1.939816 1.953913 1.573387 1.651457 1.907381 1.948729 1.587944 1.640674 1.663041 1.474636 1.810096 2.303771 2.180406 1.600964 1.727553 1.679620 1.550541 1.665322 1.230103 1.441206 1.498403 1.641010 1.708535 1.432853 1.284528 1.503094 1.506407 1.334489 1.375239 1.608142 1.325529 1.317580 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AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000191650 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H23N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2938999999997 1 1 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29082.inp" -scrdir="/scratch/" chk=000191650-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 000191650 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000063 0.179670 0.024746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2541.6330467067 314 728 314 98 98 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764650 0.000000 2.817980 5.207197 0.000000 2.608373 3.650735 4.994672 0.000000 7.186386 7.996043 8.835403 4.832379 0.000000 6.137387 6.867095 7.599580 4.339565 2.428750 0.000000 6.849783 7.486888 8.860667 4.270828 2.321899 4.181398 0.000000 1.769465 2.335788 4.505596 1.355507 5.981910 5.103780 5.505456 0.000000 2.659196 4.618281 4.331414 1.429290 5.020610 4.666671 4.570543 2.349458 0.000000 1.821602 4.387105 2.983626 2.331342 6.276507 5.593712 5.954180 2.520496 1.383782 0.000000 4.070873 4.467094 6.483335 1.508767 3.844416 3.831880 3.036484 2.522291 2.565256 3.753473 0.000000 2.848259 1.469030 5.567386 2.572933 6.592345 5.594199 6.101048 1.513987 3.811882 4.007746 3.104053 0.000000 2.883479 5.625299 2.479930 3.796539 7.205594 6.576396 6.981080 3.989985 2.603161 1.503919 5.143754 5.441476 0.000000 4.137161 6.057629 5.395178 2.554731 4.330351 4.587380 3.835986 3.749349 1.504375 2.584990 2.997343 5.118537 3.228122 0.000000 4.967760 5.575427 7.028998 2.524710 2.441893 2.452666 2.488009 3.589411 3.153872 4.398594 1.516902 4.175761 5.634446 3.134207 0.000000 3.822680 2.499506 6.253514 3.289083 6.255735 4.886228 6.222324 2.543070 4.544161 4.856018 3.466653 1.530618 6.272545 5.717772 4.045825 0.000000 3.273878 5.964951 1.469990 4.763896 8.031833 6.992898 8.150031 4.683801 3.761220 2.548580 6.165764 5.987101 1.550083 4.488163 6.509972 6.616357 0.000000 6.241367 6.937909 8.159303 3.730776 1.373976 2.804092 1.381466 4.919673 4.080696 5.417267 2.590717 5.525590 6.489330 3.529906 1.432967 5.408278 7.466427 0.000000 5.146673 3.577116 7.647638 4.120087 6.160777 5.002801 6.093651 3.663308 5.480745 6.026866 3.767996 2.549531 7.488807 6.453562 4.188896 1.416340 7.935157 5.358584 0.000000 3.881451 3.096518 5.797157 3.870416 6.560849 4.738522 6.955420 3.113907 4.842518 4.927039 4.301999 2.560255 6.177488 6.033766 4.555262 1.419756 6.199368 5.937496 2.454439 0.000000 4.991119 5.612500 6.787903 3.050538 2.753604 1.361413 3.715142 3.801770 3.608865 4.587004 2.558329 4.297999 5.757032 3.802358 1.414292 3.761094 6.313130 2.409728 4.000373 3.848114 0.000000 6.224791 4.762365 8.502952 5.212674 6.362221 4.962503 6.706550 4.850108 6.486630 7.044959 4.767363 3.851079 8.455109 7.356290 4.791010 2.451795 8.757881 5.829827 1.413304 2.832155 4.289551 0.000000 5.226702 4.408869 6.887337 5.017326 6.752791 4.699705 7.498843 4.448311 5.957887 6.131289 5.199192 3.854795 7.320326 6.992305 5.115472 2.449972 7.224518 6.367395 2.827894 1.410973 4.150356 2.450629 0.000000 6.257826 5.100408 8.171504 5.590141 6.651223 4.807308 7.380465 5.167071 6.691625 7.088544 5.395885 4.360112 8.379752 7.595752 5.217754 2.829774 8.443864 6.312622 2.447755 2.450252 4.355990 1.413553 1.415962 0.000000 7.099064 7.925353 8.548549 5.028682 1.362390 1.380055 3.576343 6.012444 5.219073 6.308194 4.276703 6.579165 7.203622 4.748144 2.760839 6.003878 7.782372 2.351852 5.979222 6.028773 2.324657 5.964745 6.017836 5.979270 0.000000 8.402965 9.298778 9.590826 6.473410 2.458995 2.462914 4.778150 7.425824 6.547998 7.555065 5.779538 7.986036 8.300912 5.972901 4.264283 7.295935 8.744167 3.722070 7.227175 7.159492 3.695586 7.005044 6.939373 6.853007 1.503729 0.000000 4.591724 5.074010 6.959638 2.104331 4.074810 4.622983 2.628108 3.179643 2.819970 4.070883 1.104736 3.815363 5.347545 2.916606 2.179741 4.415238 6.565688 2.714760 4.634664 5.346476 3.467788 5.690867 6.283379 6.430647 4.800768 6.277932 0.000000 4.319842 3.998894 6.945317 2.110906 4.451557 4.245733 3.649777 2.576016 3.434987 4.437725 1.101606 2.566321 5.906142 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4.700100 4.481256 2.147112 2.733776 4.053741 5.930944 2.837362 1.100350 4.223133 6.634353 4.166756 4.511355 7.461566 6.873537 4.814613 8.387108 7.870121 8.569238 5.599842 6.697029 3.874699 5.105708 6.175908 3.299746 2.155596 0.000000 4.695900 6.550467 5.802238 3.007434 3.551927 3.752072 3.627645 4.221175 2.170089 3.211648 3.208440 5.506674 3.797551 1.103999 2.803451 5.822607 4.802441 3.045857 6.479968 5.985835 3.230413 7.197277 6.758060 7.320800 3.825761 4.953891 3.336283 4.283733 5.790213 4.576845 3.264435 1.783916 0.000000 4.755686 6.327407 6.313186 2.792472 4.135826 4.889085 3.089287 4.076544 2.178588 3.391125 2.776894 5.291058 4.132360 1.103982 3.043614 5.950330 5.491991 3.161578 6.498621 6.489286 4.062669 7.452572 7.445238 7.880094 4.848819 6.125439 2.316627 3.833068 5.267696 4.542402 3.753397 1.773569 1.778455 0.000000 4.321496 7.010546 2.140844 5.762808 8.777221 7.834454 8.913238 5.753315 4.645046 3.491841 7.131427 7.074331 2.186936 5.149165 7.425463 7.722148 1.106095 8.278943 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3.928464 2.176909 3.443337 6.414868 7.526175 5.617153 4.413334 3.837029 6.148745 6.133554 6.542460 5.843527 6.434703 6.358151 4.847889 4.359308 0.000000 3.670303 0.990377 5.937765 4.479505 8.537530 7.290975 8.110561 3.200304 5.526979 5.324258 5.130944 2.028982 6.550658 6.948992 6.156706 2.556833 6.780443 7.523554 3.429768 3.094737 6.090632 4.478400 4.222472 4.807115 8.399535 9.734381 5.789048 4.509998 2.539525 6.787612 7.432926 7.640740 7.374717 7.200912 7.825572 6.812836 3.692723 3.125424 0.000000 4.337096 4.812100 6.150060 2.867628 3.850071 2.083419 4.648918 3.237824 3.562475 4.274000 2.785113 3.611290 5.496863 4.154321 2.185402 2.926755 5.872873 3.422545 3.407406 2.796474 1.097371 3.717839 3.169836 3.607484 3.304497 4.544732 3.845181 2.973141 4.158532 6.393347 5.652584 5.120112 3.737406 4.565097 6.872087 5.259418 4.085277 3.146399 5.233232 0.000000 7.225932 5.658508 9.569373 6.018708 6.624900 5.462811 6.932517 5.760732 7.323299 7.985903 5.358081 4.725292 9.419232 8.083308 5.307736 3.443018 9.789483 6.155129 2.177142 3.926705 4.914281 1.094574 3.443010 2.178845 6.299085 7.255267 6.181683 4.487855 4.688676 10.086845 9.817620 9.146516 7.897006 8.069453 10.877402 9.310890 2.503377 5.022975 5.326459 4.526260 0.000000 5.653747 5.128887 6.891632 5.716875 7.274733 5.029277 8.245447 5.155028 6.477543 6.513851 6.027908 4.732944 7.548421 7.487442 5.817957 3.442260 7.237132 7.034071 3.922614 2.174658 4.694362 3.441790 1.094732 2.179557 6.383616 7.137307 7.126837 5.715871 5.587337 8.392700 8.049166 8.290837 7.173875 8.056522 8.219932 6.521207 5.020487 2.504523 4.945939 3.711043 4.346582 0.000000 7.276021 6.161613 9.041679 6.589968 7.103438 5.202870 8.050948 6.229739 7.640466 8.051823 6.324715 5.454753 9.296554 8.462887 5.973929 3.924417 9.284885 6.942869 3.439695 3.440917 5.010620 2.178071 2.179941 1.094649 6.315383 6.984023 7.353827 5.743277 5.906021 10.116726 9.699207 9.437143 8.090707 8.756355 10.316285 8.604477 4.343913 4.345734 5.816408 4.359523 2.509654 2.509221 0.000000 7.812830 8.506815 9.712249 5.256399 2.429511 4.669349 1.021034 6.511520 5.442343 6.817806 4.053420 7.115780 7.743365 4.532000 3.371561 7.184797 8.913453 2.046832 6.990224 7.878119 4.454866 7.502546 8.336995 8.157406 3.789339 4.737661 3.620003 4.646236 6.785621 8.285145 7.298377 5.279397 4.223131 3.774322 9.615299 8.660240 6.747529 8.297406 9.122641 5.462500 7.646407 9.047975 8.749903 0.000000 6.664038 7.093616 8.858763 4.098320 3.262995 4.854699 1.016185 5.251229 4.546713 5.907018 2.813173 5.747643 7.008522 3.990968 2.786895 6.038462 8.260623 2.119164 5.876621 6.942565 4.153081 6.642207 7.601342 7.462648 4.438402 5.715292 2.136351 3.285636 5.272799 7.430726 6.776786 4.851069 4.051783 3.102304 9.055030 8.142417 5.487232 7.367058 7.715210 4.942607 6.850370 8.434116 8.209017 1.748117 0.000000 3.421090 5.683014 0.989591 5.694007 9.676938 8.541726 9.563807 5.171219 4.995724 3.613064 7.198675 6.194536 2.908658 6.014822 7.846280 7.009025 2.041590 8.950961 8.404958 6.627172 7.696108 9.321274 7.757108 9.036266 9.455130 10.513167 7.581694 7.650768 7.004853 2.804384 3.843102 5.740777 6.523554 6.879500 2.301110 2.861313 8.896138 5.624304 6.408268 7.077256 10.382941 7.775431 9.925461 10.412667 9.504786 0.000000 8.347885 9.453555 9.227533 6.685081 3.255476 2.690298 5.540205 7.576073 6.604562 7.459061 6.224542 8.232147 8.058457 6.064667 4.750223 7.537246 8.336316 4.412410 7.636065 7.209416 3.982464 7.402118 6.966012 7.059148 2.152805 1.103183 6.791756 6.796982 8.619223 9.083067 7.573730 6.682300 4.989722 6.398474 8.931416 7.479876 8.172839 7.444776 9.905607 4.676169 7.764950 7.007518 7.167026 5.564789 6.471451 10.156060 0.000000 8.956875 9.578773 10.252674 7.043064 3.120885 2.825442 5.370338 7.886745 7.291762 8.288115 6.266045 8.260557 9.125847 6.856572 4.768558 7.398247 9.510456 4.312499 7.166257 7.236221 4.085634 6.740684 6.819158 6.553069 2.148587 1.105797 6.836634 6.607861 8.499176 10.111683 8.749469 7.649339 5.878566 6.980806 10.225794 8.693481 7.608509 7.718047 9.912544 4.832876 6.867885 6.998433 6.528566 5.334301 6.249340 11.199646 1.771204 0.000000 9.090722 10.070817 10.269326 7.034849 2.546770 3.379711 4.713994 8.099630 7.019235 8.097225 6.255398 8.724106 8.776888 6.235554 4.764181 8.142063 9.328821 3.916197 8.037173 8.110555 4.471731 7.884085 7.962801 7.841297 2.153205 1.099438 6.584753 6.831552 8.892584 9.703673 8.214547 6.884533 5.227207 6.265698 9.931784 8.605612 8.354012 8.470925 10.552395 5.418684 8.074001 8.204919 7.990998 4.444428 5.705879 11.158275 1.807628 1.793901 0.000000 C19H23N4O2S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2938999999997 AuxInfo=1/0/N:14,26,24,22,23,19,20,13,17,21,11,9,25,16,15,10,12,18,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.2,22.2/rA:49SOONN2N2NC3C3C3CCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s1s9;s4;s2s8;s10;s9;s11;s12;s3s13;s5s7s15;s16;s16;s6s15;s19;s20;s22s23;s5s6;s25;s11;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s2;s21;s22;s23;s24;s7;s7;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2133306 0.1583370 0.1151298 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= 21321 NPrTT= 107567 LenC2= 18407 LenP2D= 56077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.01D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 305 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1503.14822789523 -1502.62305279383 0.525175101397 -1503.14446984777 -0.521417053932 -1503.49262397646 -0.348154128693 -1503.53920364451 -0.046579668052 -1503.58309974894 -0.043896104424 -1503.58617178537 -0.003072036437 -1503.58657865671 -0.000406871340 -1503.58666653863 -0.000087881921 -1503.58667159801 -0.000005059379 -1503.58692022368 -0.000248625667 -1503.58692618813 -0.000005964454 -1503.58692343010 0.000002758029 -1503.58692698872 -0.000003558619 -1503.58692707030 -0.000000081578 -1503.58692707531 -0.000000005010 -1503.58692707555 -0.000000000237 -1503.58692707550 0.000000000051 -1503.58692707552 -0.000000000024 -1503.58692708 19 1.497215031659e+03 -8.580235753076e+03 3.037800747636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 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= 760000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.09D+02 7.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.74D+02 2.22D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 7.89D-01 6.85D-02. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 3.41D-04 1.38D-03. 104 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.37D-08 1.49D-05. 11 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.76D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.70D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.550 -11.130 250.269 0.206 7.145 225.333 522.442 -7.306 431.927 21.816 24.895 485.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11736.200S 2017-10-20T01:51:38.000+02:00 -88.27653 -18.89484 -18.87883 -14.23555 -14.12946 -14.09699 -14.09067 -10.13051 -10.11534 -10.10292 -10.10020 -10.09953 -10.08497 -10.06893 -10.06636 -10.04888 -10.04181 -10.04062 -10.03909 -10.03243 -10.02597 -10.02283 -10.01766 -10.01688 -10.01608 -9.96743 -7.87643 -5.89804 -5.89305 -5.88879 -1.08512 -1.06548 -1.04541 -1.01392 -0.95864 -0.92244 -0.89918 -0.89406 -0.88010 -0.85196 -0.82643 -0.81803 -0.79094 -0.78999 -0.77711 -0.74275 -0.73593 -0.71291 -0.69763 -0.67710 -0.66988 -0.66433 -0.65947 -0.63207 -0.61449 -0.60216 -0.59199 -0.58814 -0.57682 -0.56927 -0.55903 -0.55300 -0.54572 -0.53716 -0.53467 -0.53094 -0.51846 -0.51211 -0.50771 -0.49921 -0.49756 -0.49207 -0.49168 -0.48711 -0.48346 -0.48090 -0.47519 -0.46027 -0.45331 -0.44864 -0.44270 -0.44157 -0.43080 -0.42052 -0.41523 -0.41110 -0.40423 -0.40029 -0.39053 -0.36886 -0.35655 -0.35303 -0.34235 -0.34062 -0.34014 -0.33626 -0.31229 -0.29114 -0.22058 -0.16984 -0.16373 -0.15633 -0.15222 -0.15012 -0.13706 -0.09948 -0.07986 -0.07062 -0.06159 -0.04880 -0.04477 -0.03389 -0.02903 -0.02510 -0.01717 -0.01227 -0.01085 -0.00461 0.00122 0.00440 0.01285 0.01903 0.02280 0.02708 0.03245 0.03571 0.03758 0.04046 0.04343 0.04840 0.05403 0.06131 0.06430 0.06739 0.07035 0.07269 0.08014 0.08551 0.09009 0.09546 0.10109 0.10562 0.10919 0.11189 0.11595 0.11788 0.12276 0.12594 0.14180 0.14562 0.15258 0.15886 0.15980 0.17138 0.17392 0.17554 0.18312 0.18771 0.19271 0.19679 0.20373 0.20543 0.20963 0.21666 0.21834 0.22370 0.22907 0.23609 0.23737 0.24804 0.24990 0.25329 0.25695 0.26152 0.26735 0.27028 0.27344 0.27883 0.28522 0.28856 0.29621 0.30051 0.30487 0.30801 0.31159 0.31653 0.32381 0.32887 0.33283 0.34311 0.34834 0.35577 0.36590 0.37497 0.37940 0.38584 0.39077 0.41035 0.41140 0.41387 0.42105 0.42428 0.43709 0.44445 0.44725 0.46403 0.47063 0.47443 0.48157 0.50222 0.50651 0.51691 0.52193 0.53471 0.54304 0.55778 0.56824 0.57759 0.58770 0.60180 0.60584 0.61429 0.62137 0.62977 0.64418 0.64614 0.67503 0.67926 0.70315 0.70913 0.72383 0.73336 0.74788 0.75360 0.76462 0.78219 0.79178 0.79739 0.80529 0.80819 0.82085 0.83280 0.83373 0.83640 0.84321 0.85177 0.87943 0.88804 0.89942 0.91001 0.91277 0.92998 0.93744 0.94538 0.94809 0.96269 0.98543 0.99606 1.00175 1.00460 1.01799 1.02384 1.03667 1.04757 1.05355 1.07022 1.07699 1.10633 1.12475 1.15148 1.16264 1.21485 1.21916 1.22070 1.24355 1.26937 1.27503 1.28578 1.37638 1.40692 1.42408 1.45407 1.50177 1.61004 4.96978 5.01010 5.15414 7.36230 22.18915 22.23683 22.27976 22.35206 22.36584 22.40191 22.43361 22.44351 22.47675 22.49520 22.50412 22.51307 22.51763 22.54099 22.55757 22.57016 22.58469 22.59853 22.66212 31.35278 31.37171 31.43902 31.46281 41.35366 41.39499 191.63216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.504259 -0.439087 -0.437323 -0.161145 -0.063853 -0.007232 -0.638600 -0.077403 0.564120 -0.296371 -0.574817 -0.278878 -0.513184 -0.758949 0.321846 0.449567 -0.331076 0.087121 -0.431459 -0.375379 -0.385266 -0.214547 -0.200421 -0.219156 -0.005733 -0.730181 0.243021 0.267693 0.253594 0.255712 0.225775 0.251784 0.285583 0.250090 0.236326 0.241788 0.239515 0.261265 0.386334 0.265778 0.250708 0.251904 0.255989 0.356539 0.318129 0.368266 0.245865 0.251062 0.250424 1.00000 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 S O O N N N N C C C C C C C C C C C C C C C C C C C 0.504259 -0.052753 -0.069057 -0.161145 -0.063853 -0.007232 0.036068 -0.077403 0.564120 -0.296371 -0.064102 -0.025284 -0.031698 0.028507 0.321846 0.449567 0.147039 0.087121 -0.191944 -0.114113 -0.119488 0.036161 0.051484 0.036833 -0.005733 0.017170 1.00000 1.17422480e+00 -1.03119381e+00 -1.76363100e+00 2.88550409e+02 -1.11299404e+01 2.50269354e+02 2.05615529e-01 7.14529063e+00 2.25332735e+02 -5.6511 -3.6965 -0.0013 -0.0012 -0.0004 5.7725 12.1091 22.5937 24.9869 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 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|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 11.5077 22.5551 24.8530 27.3145 33.3762 47.8349 55.3974 59.7842 90.0226 109.5329 111.6752 123.9699 143.8304 153.1564 171.5855 203.8312 207.2363 222.9488 229.7057 251.6779 265.7255 282.3687 287.1247 298.8363 308.6957 316.1734 325.5654 357.7340 380.0205 399.7567 402.3139 425.2438 433.9789 466.3743 480.4943 504.1014 518.2889 530.1104 560.1337 578.1685 586.5797 599.1986 613.0538 617.5536 640.7302 649.7956 693.3035 701.6578 716.1061 737.2236 759.9837 779.3329 791.8685 799.8432 820.9426 856.1605 872.9646 894.8483 907.3681 928.9903 933.6134 957.2654 974.8305 978.9304 986.2215 988.6733 988.9696 1013.0147 1017.9534 1025.3709 1032.7097 1038.4710 1043.3769 1050.8402 1079.6586 1086.4430 1136.1010 1141.5279 1175.2072 1181.3368 1184.2812 1186.5905 1193.2623 1236.7347 1241.9153 1246.2697 1258.8954 1270.8121 1278.4297 1292.7037 1321.3887 1323.4867 1331.1380 1335.4579 1342.6827 1365.6423 1379.0407 1388.4988 1388.7765 1407.8042 1413.8768 1426.1677 1442.2055 1444.4660 1452.9399 1458.6960 1461.5396 1463.1004 1470.9837 1477.5781 1479.9545 1486.0791 1545.7076 1554.6883 1592.6024 1602.9502 1604.0048 1629.7852 2942.6317 2986.6741 3001.1096 3002.3006 3014.7014 3024.6354 3060.6963 3082.9310 3084.1033 3084.9372 3099.1050 3112.6198 3117.0335 3117.7019 3130.9873 3138.1439 3150.6956 3162.0817 3178.4106 3528.8015 3583.6528 3583.7674 3682.2651 1.1292 4.6094 4.7367 4.1761 4.9997 3.8606 4.4730 4.2288 3.4441 5.9197 3.6216 3.6888 1.5246 2.5913 5.0441 4.6870 4.5312 4.0428 4.1064 3.6079 3.2233 1.5302 1.3409 2.8294 1.7458 3.2842 2.5740 4.2993 3.1903 1.4727 2.3953 4.6871 2.7349 2.9706 3.8914 5.2503 5.0502 4.0476 6.5997 3.9605 4.6179 2.9334 2.6519 3.2441 4.4113 2.7713 5.6272 2.6017 2.5570 4.9805 5.3304 1.9780 5.3849 3.9931 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