Gaussian 09 GINC-KIMIK2070 CBGUSER 000267802 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.2632999999998 0 1 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19740.inp" -scrdir="/scratch/" chk=000267802.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 000267802 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 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 25 25 25 26 26 26 2 3 10 15 24 25 24 12 14 29 22 23 18 35 36 22 24 37 38 39 23 40 41 13 27 28 16 17 18 21 19 20 19 30 20 31 23 32 33 22 34 26 42 43 44 45 46 1.4492 1.4482 1.7202 1.7262 1.3936 1.464 1.2011 1.478 1.3946 1.0287 1.3622 1.3767 1.447 1.0173 1.0193 1.4197 1.4133 1.027 1.0174 1.0176 1.4099 1.0092 1.0201 1.5143 1.1178 1.1191 1.4024 1.4029 1.4303 1.4121 1.3987 1.3982 1.3965 1.0923 1.3969 1.089 1.4169 1.0962 1.0964 1.4086 1.0832 1.5132 1.106 1.1047 1.0977 1.1017 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 24 12 12 14 22 18 18 35 22 22 24 1 1 38 23 23 40 6 6 6 13 13 27 12 12 16 6 6 18 1 1 19 13 13 19 13 13 20 8 8 14 15 15 16 15 15 17 14 14 22 7 7 9 7 7 11 4 4 5 4 4 4 26 26 42 25 25 25 44 44 45 1 1 1 1 1 1 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 10 15 10 15 15 25 14 29 29 23 35 36 36 24 37 37 38 39 39 40 41 41 13 27 28 27 28 28 16 17 17 18 21 21 19 20 20 19 30 30 20 31 31 14 23 23 16 32 32 17 33 33 22 34 34 9 21 21 11 18 18 5 9 9 26 42 43 42 43 43 44 45 46 45 46 46 121.1213 105.7073 109.3075 105.7308 109.562 103.9425 116.5118 121.8766 114.4661 116.2829 117.4669 110.4813 110.1078 107.8829 125.9536 117.1561 116.8685 118.1692 118.1782 109.0657 116.6215 114.9382 112.3997 113.1943 106.9731 110.4402 111.0988 109.3821 105.456 120.4348 119.6588 119.8983 118.8591 121.882 119.1431 120.0759 119.8703 120.053 119.9592 120.2031 119.8373 119.9189 120.4661 119.615 117.6546 124.4352 117.8371 120.0756 120.2395 119.6808 120.094 120.144 119.7595 118.5397 120.2959 121.1387 118.0259 123.7324 118.2413 114.6557 123.2436 121.9595 123.8146 104.4332 131.7269 110.1087 100.239 108.4534 113.4284 112.7835 111.0218 111.6836 111.1925 111.5515 107.0049 107.8021 107.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 10 10 25 25 24 24 24 14 14 14 29 29 29 12 12 29 29 23 23 22 22 35 35 36 36 24 24 37 37 22 22 37 37 40 40 41 41 6 6 27 27 28 28 12 12 17 17 12 12 16 16 6 6 21 21 6 6 18 18 1 1 20 20 1 1 19 19 13 13 30 30 13 13 31 31 8 8 14 14 14 14 34 34 4 4 4 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 24 24 25 25 25 12 12 12 12 12 12 14 14 14 14 22 22 23 23 18 18 18 18 22 22 22 22 24 24 24 24 23 23 23 23 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 26 26 38 39 38 39 38 39 19 20 19 20 19 20 5 9 26 42 43 13 27 28 13 27 28 18 21 18 21 9 21 11 18 14 23 14 23 7 21 7 21 4 5 4 5 7 18 7 18 16 17 16 17 16 17 19 30 19 30 20 31 20 31 8 23 8 23 22 34 22 34 16 32 16 32 17 33 17 33 15 32 15 32 15 33 15 33 7 11 7 11 7 9 7 9 44 45 46 44 45 46 44 45 46 -2.436 132.5741 -132.0047 3.0053 112.6329 -112.357 -160.0907 19.5636 -25.2054 154.4488 87.4182 -92.9275 3.7659 -177.8737 74.8539 -165.3841 -48.9886 87.9969 -149.3027 -35.028 -60.8568 61.8436 176.1183 -163.2893 20.6601 -14.9618 168.9875 -179.1078 1.1167 174.7219 -1.0294 -114.9103 68.2758 126.0239 -50.7901 -3.7924 175.9957 174.4519 -5.76 176.0016 -5.8238 -2.2471 175.9274 141.8928 -42.2953 7.2122 -176.9759 -58.3813 122.6607 -178.7618 2.2801 65.2267 -113.7313 -179.2009 1.0271 -0.2454 179.9827 179.1054 -0.8676 0.1416 -179.8313 8.7526 -174.2188 -175.0868 1.9417 174.1586 -4.0157 -1.8811 179.9445 179.89 0.6197 0.2363 -179.034 -179.9948 -0.5751 -0.3404 179.0793 0.0566 179.331 179.8294 -0.8962 0.1509 -179.271 -179.8759 0.7022 176.3236 0.8754 -0.485 -175.9332 0.337 -179.438 178.4953 -1.2797 50.8787 -68.5748 171.5946 -60.5259 -179.9794 60.19 172.1698 52.7163 -67.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 15348 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.76D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00244 0.00371 0.00384 0.00531 0.00590 0.00737 0.00917 0.01209 0.01285 0.01472 0.01495 0.01507 0.01547 0.01576 0.01761 0.01781 0.01822 0.01842 0.01936 0.01952 0.01989 0.02047 0.02083 0.02101 0.02108 0.02114 0.02137 0.02245 0.02535 0.02684 0.02796 0.03667 0.03797 0.04616 0.05110 0.05688 0.05834 0.05864 0.06535 0.07634 0.10107 0.10659 0.10834 0.11809 0.13545 0.13788 0.13913 0.14634 0.15403 0.15691 0.15840 0.15881 0.15943 0.15983 0.16003 0.16005 0.16013 0.16016 0.16021 0.16038 0.16069 0.16184 0.16372 0.17363 0.21255 0.21898 0.22035 0.22215 0.22635 0.22799 0.23518 0.23623 0.24248 0.24524 0.24906 0.24945 0.25012 0.25016 0.25045 0.25119 0.25259 0.25454 0.25917 0.26408 0.28252 0.28802 0.31078 0.31786 0.31809 0.33050 0.33171 0.33493 0.33587 0.33981 0.34092 0.34110 0.34117 0.34784 0.35003 0.35712 0.37049 0.37474 0.38968 0.39933 0.40695 0.41713 0.41960 0.42579 0.43079 0.43140 0.43355 0.43539 0.43841 0.43941 0.44296 0.44464 0.44707 0.44733 0.45563 0.45585 0.45848 0.46169 0.46907 0.47369 0.48672 0.49069 0.50917 0.52662 0.61968 0.96216 1.04031 RFO step: Lambda=-1.63451196D-08. 1 2 3 0.00262995 0.00000443 0.00000000 0.00000314 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 3.07977 3.07883 3.48746 3.55378 2.69326 2.80921 2.35622 2.74772 2.62317 1.93961 2.55619 2.59221 2.72813 1.93484 1.93498 2.67787 2.63201 1.93108 1.95413 1.95400 2.61778 1.91797 1.92251 2.90312 2.09223 2.10016 2.67390 2.68201 2.70595 2.68520 2.65010 2.65344 2.67022 2.06745 2.66531 2.07319 2.68998 2.06864 2.06846 2.68353 2.06683 2.89519 2.08312 2.08742 2.08600 2.08466 2.09050 2.15546 1.84768 1.88204 1.85991 1.88324 1.80537 2.01150 2.17968 2.11490 1.97030 2.04774 2.04412 2.04842 1.98729 2.26211 2.03523 1.98582 1.87680 1.88188 1.97243 2.11816 2.05102 2.11361 2.02107 1.88297 1.92405 1.88661 1.89227 1.84894 2.11941 2.07927 2.08450 2.04455 2.15664 2.08199 2.06478 2.05933 2.15875 2.10685 2.07750 2.09881 2.11079 2.09151 2.08089 2.06658 2.16228 2.05424 2.05477 2.10366 2.12436 2.05053 2.10381 2.12852 2.05210 2.11997 2.11071 2.06563 2.17437 2.04318 2.00869 2.15588 2.11859 2.16646 1.84172 2.27500 1.93709 1.81202 1.89593 1.95492 1.93892 1.92036 1.93579 1.93028 1.91799 1.90076 1.88972 1.88816 0.13766 2.26968 -2.18519 -0.05318 2.11480 -2.03638 -2.74222 0.37263 -0.37739 2.73747 1.58888 -1.57945 0.06215 -3.08432 1.50596 -2.67390 -0.63059 1.42811 -2.73918 -0.72778 -1.93274 0.18315 2.19456 2.97789 -0.16412 0.03970 -3.10231 -3.13462 0.00472 3.13988 -0.00920 -1.94636 1.18078 1.87632 -1.27973 0.03571 -3.10380 -3.11315 0.03053 -3.12033 0.01596 0.02836 -3.11853 -3.11950 0.02940 -0.00760 3.14130 0.11810 -3.02621 -1.99583 1.14304 2.29052 -0.85379 3.12361 -0.02681 -0.01525 3.11751 -3.12037 0.02303 0.01856 -3.12122 -0.00899 -3.13702 3.13300 0.00496 3.13303 -0.03906 -0.00898 3.10211 3.12677 0.01484 0.01356 -3.09838 -3.12370 -0.00882 -0.01040 3.10448 -0.00030 3.11127 -3.13295 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0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00008 -0.00009 -0.00001 0.00001 0.00005 -0.00007 -0.00006 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00016 0.00026 -0.00024 -0.00043 0.00004 0.00026 -0.00006 -0.00007 -0.00001 0.00007 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00006 -0.00027 0.00007 0.00001 0.00001 -0.00003 0.00003 -0.00008 -0.00004 0.00006 0.00004 0.00000 -0.00008 0.00009 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00005 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00009 -0.00007 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00169 -0.00173 -0.00177 -0.00181 -0.00175 -0.00180 -0.00110 -0.00116 -0.00106 -0.00112 -0.00141 -0.00147 -0.00015 -0.00038 -0.00105 -0.00104 -0.00107 -0.00039 -0.00036 -0.00043 -0.00043 -0.00040 -0.00047 0.00008 0.00017 0.00013 0.00021 0.00023 -0.00008 0.00006 0.00014 -0.00067 -0.00085 -0.00053 -0.00071 -0.00241 -0.00212 -0.00242 -0.00213 -0.00077 -0.00101 -0.00076 -0.00100 0.00035 0.00027 0.00021 0.00013 0.00250 0.00252 0.00254 0.00256 0.00250 0.00252 -0.00010 -0.00006 -0.00012 -0.00008 0.00005 0.00003 0.00007 0.00005 0.00005 0.00022 -0.00003 0.00014 -0.00016 0.00006 -0.00008 0.00015 -0.00004 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 0.00007 0.00009 0.00003 0.00005 0.00003 0.00003 0.00004 0.00004 0.00000 0.00010 -0.00018 -0.00008 0.00005 -0.00026 -0.00018 -0.00048 -0.00010 -0.00012 -0.00013 -0.00008 -0.00010 -0.00010 -0.00007 -0.00009 -0.00010 3.07980 3.07881 3.48747 3.55399 2.69323 2.80923 2.35622 2.74777 2.62314 1.93958 2.55619 2.59220 2.72814 1.93484 1.93499 2.67789 2.63201 1.93108 1.95413 1.95400 2.61778 1.91798 1.92251 2.90308 2.09222 2.10014 2.67398 2.68192 2.70595 2.68521 2.65015 2.65337 2.67016 2.06745 2.66539 2.07320 2.68998 2.06864 2.06846 2.68352 2.06684 2.89520 2.08312 2.08743 2.08600 2.08465 2.09050 2.15561 1.84794 1.88180 1.85948 1.88328 1.80563 2.01144 2.17961 2.11489 1.97037 2.04773 2.04408 2.04839 1.98727 2.26212 2.03521 1.98584 1.87686 1.88161 1.97250 2.11817 2.05103 2.11359 2.02110 1.88289 1.92401 1.88667 1.89231 1.84893 2.11933 2.07936 2.08450 2.04457 2.15663 2.08198 2.06479 2.05928 2.15878 2.10685 2.07745 2.09885 2.11080 2.09154 2.08084 2.06658 2.16227 2.05425 2.05474 2.10371 2.12434 2.05050 2.10381 2.12856 2.05210 2.11999 2.11069 2.06564 2.17438 2.04317 2.00868 2.15589 2.11859 2.16643 1.84172 2.27502 1.93718 1.81195 1.89592 1.95492 1.93889 1.92037 1.93579 1.93026 1.91797 1.90079 1.88971 1.88819 0.13597 2.26795 -2.18696 -0.05499 2.11304 -2.03817 -2.74332 0.37147 -0.37845 2.73635 1.58747 -1.58092 0.06200 -3.08470 1.50491 -2.67494 -0.63165 1.42772 -2.73954 -0.72820 -1.93317 0.18276 2.19409 2.97798 -0.16395 0.03983 -3.10209 -3.13438 0.00464 3.13994 -0.00905 -1.94703 1.17993 1.87579 -1.28044 0.03330 -3.10592 -3.11556 0.02840 -3.12109 0.01495 0.02760 -3.11954 -3.11915 0.02966 -0.00739 3.14143 0.12060 -3.02369 -1.99329 1.14560 2.29302 -0.85128 3.12351 -0.02687 -0.01537 3.11743 -3.12032 0.02307 0.01863 -3.12117 -0.00894 -3.13681 3.13297 0.00510 3.13287 -0.03900 -0.00906 3.10226 3.12674 0.01478 0.01358 -3.09838 -3.12371 -0.00883 -0.01047 3.10441 -0.00022 3.11136 -3.13292 -0.02133 -0.00602 -3.12049 3.13379 0.01932 -3.12279 0.01095 0.00426 3.13800 0.00432 -3.13981 -3.10716 0.03189 0.97819 -1.13264 3.06706 -1.03821 3.13414 1.05066 3.08962 0.97879 -1.10469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.011564 0.002630 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.076744e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 25 25 25 26 26 26 2 3 10 15 24 25 24 12 14 29 22 23 18 35 36 22 24 37 38 39 23 40 41 13 27 28 16 17 18 21 19 20 19 30 20 31 23 32 33 22 34 26 42 43 44 45 46 1.6297 1.6292 1.8455 1.8806 1.4252 1.4866 1.2469 1.454 1.3881 1.0264 1.3527 1.3717 1.4437 1.0239 1.0239 1.4171 1.3928 1.0219 1.0341 1.034 1.3853 1.0149 1.0173 1.5363 1.1072 1.1114 1.415 1.4193 1.4319 1.4209 1.4024 1.4041 1.413 1.094 1.4104 1.0971 1.4235 1.0947 1.0946 1.4201 1.0937 1.5321 1.1023 1.1046 1.1039 1.1032 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 10 24 12 12 14 22 18 18 35 22 22 24 1 1 38 23 23 40 6 6 6 13 13 27 12 12 16 6 6 18 1 1 19 13 13 19 13 13 20 8 8 14 15 15 16 15 15 17 14 14 22 7 7 9 7 7 11 4 4 5 4 4 4 26 26 42 25 25 25 44 44 45 1 1 1 1 1 1 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 10 15 10 15 15 25 14 29 29 23 35 36 36 24 37 37 38 39 39 40 41 41 13 27 28 27 28 28 16 17 17 18 21 21 19 20 20 19 30 30 20 31 31 14 23 23 16 32 32 17 33 33 22 34 34 9 21 21 11 18 18 5 9 9 26 42 43 42 43 43 44 45 46 45 46 46 123.4986 105.8643 107.833 106.5651 107.9017 103.4401 115.2503 124.8862 121.1749 112.8898 117.3267 117.1196 117.3658 113.8632 129.6094 116.6103 113.7792 107.5327 107.8238 113.0121 121.3618 117.5147 121.1012 115.7988 107.8864 110.2397 108.0947 108.4191 105.9362 121.4333 119.1335 119.433 117.1442 123.5665 119.2893 118.3031 117.9907 123.6871 120.7134 119.0318 120.2529 120.9393 119.8346 119.226 118.4061 123.8898 117.6992 117.7294 120.5311 121.7169 117.4868 120.5395 121.9553 117.5765 121.4654 120.9346 118.3518 124.5822 117.0658 115.0893 123.5229 121.3864 124.1289 105.5225 130.3479 110.9869 103.8212 108.6288 112.0085 111.0918 110.0284 110.9128 110.5971 109.8925 108.9053 108.2732 108.1838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 10 10 25 25 24 24 24 14 14 14 29 29 29 12 12 29 29 23 23 22 22 35 35 36 36 24 24 37 37 22 22 37 37 40 40 41 41 6 6 27 27 28 28 12 12 17 17 12 12 16 16 6 6 21 21 6 6 18 18 1 1 20 20 1 1 19 19 13 13 30 30 13 13 31 31 8 8 14 14 14 14 34 34 4 4 4 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 24 24 25 25 25 12 12 12 12 12 12 14 14 14 14 22 22 23 23 18 18 18 18 22 22 22 22 24 24 24 24 23 23 23 23 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 26 38 39 38 39 38 39 19 20 19 20 19 20 5 9 26 42 43 13 27 28 13 27 28 18 21 18 21 9 21 11 18 14 23 14 23 7 21 7 21 4 5 4 5 7 18 7 18 16 17 16 17 16 17 19 30 19 30 20 31 20 31 8 23 8 23 22 34 22 34 16 32 16 32 17 33 17 33 15 32 15 32 15 33 15 33 7 11 7 11 7 9 7 9 44 45 46 44 45 46 44 45 7.8875 130.0429 -125.2024 -3.047 121.1689 -116.6757 -157.1176 21.3504 -21.6228 156.8453 91.0359 -90.4961 3.5611 -176.7186 86.2852 -153.2034 -36.1301 81.8248 -156.9436 -41.6984 -110.7377 10.4938 125.739 170.6206 -9.4032 2.2746 -177.7491 -179.6003 0.2705 179.9018 -0.5269 -111.5179 67.6536 107.5051 -73.3233 2.0461 -177.8344 -178.3702 1.7493 -178.7817 0.9145 1.625 -178.6788 -178.7344 1.6842 -0.4354 179.9832 6.7669 -173.3889 -114.3529 65.4914 131.2371 -48.9187 178.9698 -1.5363 -0.8739 178.6199 -178.7841 1.3197 1.0633 -178.8329 -0.515 -179.7383 179.5077 0.2844 179.5095 -2.2381 -0.5148 177.7377 179.1509 0.85 0.7767 -177.5242 -178.9747 -0.5053 -0.5958 177.8736 -0.017 178.2625 -179.5047 -1.2251 -0.3462 -178.7925 179.5506 1.1043 -178.9231 0.6222 0.2539 179.7992 0.245 -179.8828 -178.0173 1.855 56.0521 -64.8884 175.7369 -59.4807 179.5788 60.2041 177.0265 56.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2632999999998 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-27.9303 23.4426 35.3495 10.7837 -32.2672 -15955.4106 -3061.7840 -1675.2577 1894.0291 -202.9183 421.4520 -508.1483 5.5609 -448.6250 -3340.9693 -2636.6988 -957.5169 -239.3972 195.4121 248.9669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2632999999998 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629743 0.000000 1.629246 2.870793 0.000000 9.195497 9.419286 8.954291 0.000000 10.209201 10.756228 9.815088 2.362186 0.000000 6.981792 7.850461 7.381524 7.067411 6.826337 0.000000 9.146181 9.949739 8.942750 4.305288 2.948059 4.236144 0.000000 9.183181 10.260757 9.244594 7.847934 6.740243 2.752248 3.794827 0.000000 8.213551 8.697453 8.084560 2.243565 2.396501 4.893354 2.378734 5.639363 0.000000 1.845483 2.776008 2.788318 10.881619 11.730781 7.662627 10.359130 9.772319 9.708082 0.000000 10.542226 11.555771 10.283474 6.517977 4.713415 4.854566 2.326399 2.949988 4.704673 11.486301 0.000000 6.204738 6.870194 6.887570 7.283802 7.496642 1.454033 5.239414 4.185997 5.298224 6.880776 6.200946 0.000000 4.668815 5.390854 5.393980 7.310021 7.783837 2.533506 5.825293 5.168287 5.517366 5.416693 6.997456 1.536263 0.000000 7.463857 8.321928 7.641226 5.942540 5.482560 1.388119 2.849367 2.470103 3.710830 8.379631 3.728747 2.519900 3.356795 0.000000 1.880579 2.840744 2.841589 8.184411 9.032917 5.143343 7.647552 7.474697 6.888353 2.925013 8.995343 4.324249 2.788334 5.709643 0.000000 4.142293 5.218516 4.498670 7.292941 7.591671 2.912555 5.661461 5.069343 5.509144 4.909778 6.726419 2.574782 1.414969 3.473462 2.409835 0.000000 4.136201 4.487088 5.214521 7.771542 8.608180 3.828142 6.949858 6.535466 6.252891 4.901116 8.307266 2.548999 1.419259 4.625198 2.406039 2.447472 0.000000 8.606452 9.581405 8.620285 6.406346 5.397651 2.406447 2.462666 1.443662 4.195903 9.447595 2.449329 3.781476 4.662299 1.431929 6.912219 4.572698 5.992068 0.000000 2.829145 4.090320 3.106281 7.753104 8.263704 4.324726 6.671351 6.362919 6.246672 3.697801 7.836573 3.874164 2.457865 4.788046 1.402370 1.413019 2.834232 5.841883 0.000000 2.826094 3.097527 4.088985 8.213334 9.218750 4.994048 7.807432 7.594486 6.921269 3.689148 9.243651 3.856901 2.462095 5.688717 1.404142 2.839904 1.410422 7.020620 2.474397 0.000000 7.175437 7.861642 7.304839 4.600740 4.492168 2.475300 2.454965 3.770073 2.419904 8.361810 4.172620 3.011719 3.501749 1.420947 5.524182 3.646307 4.530362 2.461776 4.754629 5.471140 0.000000 8.119767 8.795494 8.037235 3.639395 3.106766 3.732656 1.352677 4.222439 1.417070 9.424719 3.562336 4.423746 4.865392 2.429795 6.615932 4.829494 5.849701 2.778908 5.792236 6.677649 1.420062 0.000000 9.343185 10.283045 9.186703 5.660045 4.256052 3.696474 1.371737 2.530257 3.623622 10.350202 1.385267 4.956835 5.716248 2.443698 7.753506 5.527380 6.986576 1.423479 6.667964 7.933007 2.788847 2.327014 0.000000 9.240025 9.683419 8.959857 1.425214 1.246857 6.217077 2.950027 6.626224 1.392799 10.808723 5.106951 6.687022 6.880584 4.963565 8.061794 6.785153 7.582598 5.202963 7.417496 8.164010 3.764551 2.542564 4.320021 0.000000 10.350628 10.526456 9.986245 1.486573 2.777499 8.503467 5.383581 9.085142 3.623060 12.082811 7.419681 8.765265 8.766985 7.329748 9.483886 8.683209 9.205577 7.659307 9.059514 9.570415 6.028919 4.953281 6.754476 2.459406 0.000000 10.173908 10.418422 9.588164 2.487681 3.377976 9.075860 5.956126 9.604056 4.343039 11.919291 7.886746 9.373599 9.176698 7.911255 9.525883 8.872695 9.630999 8.203952 9.058489 9.814310 6.649272 5.590258 7.283771 3.233513 1.532071 0.000000 6.618877 7.258303 7.449000 8.344193 8.524773 2.080595 6.158832 4.525678 6.357164 7.035103 6.873311 1.107158 2.154635 3.363379 4.771049 3.235307 2.858761 4.437445 4.445363 4.175174 4.048635 5.438543 5.724128 7.741271 9.827214 10.469729 0.000000 6.635159 7.079656 7.373826 6.747678 7.151469 2.113620 5.140662 4.687622 4.890699 7.483318 6.360074 1.111355 2.161974 2.746001 4.791357 3.337673 2.752949 4.070330 4.530118 4.114113 2.845063 4.193097 5.065020 6.265169 8.230432 8.978203 1.771041 0.000000 7.596122 8.557399 7.979164 7.932449 7.474169 1.026396 4.700040 2.224425 5.716611 8.082826 4.824025 2.170899 3.253906 2.022056 5.784241 3.514325 4.539784 2.463049 4.898644 5.686430 3.339705 4.450403 3.879377 6.985313 9.339256 9.899099 2.338629 2.923054 0.000000 5.008685 6.196435 5.099948 7.193500 7.152718 2.522253 5.004510 4.194193 5.262533 5.710339 5.822922 2.769982 2.168316 2.904262 3.409901 1.094049 3.434282 3.763218 2.179743 3.933796 3.323873 4.389020 4.715068 6.494086 8.554894 8.718741 3.466265 3.617609 2.980833 0.000000 4.994800 5.074874 6.187260 8.040154 8.971940 4.170490 7.347369 6.919396 6.581516 5.690882 8.728816 2.741025 2.183381 5.007429 3.403391 3.441962 1.097087 6.392734 3.931270 2.168848 4.895313 6.220504 7.398623 7.912675 9.480341 10.049616 2.832101 2.619179 4.860279 4.339358 0.000000 2.937976 4.410628 2.644506 7.997220 8.375626 4.976386 6.883403 6.653734 6.567782 3.731816 7.937532 4.768181 3.458635 5.287637 2.173635 2.195751 3.928246 6.161025 1.094679 3.456608 5.265580 6.128811 6.873314 7.624891 9.214562 9.041293 5.361575 5.468103 5.467559 2.539834 5.025141 0.000000 2.932194 2.632094 4.405663 8.771583 9.977202 5.976637 8.735432 8.628843 7.667570 3.713414 10.258378 4.743865 3.464129 6.674209 2.175242 3.933960 2.195807 8.037198 3.456382 1.094584 6.373606 7.549386 8.927779 8.867664 10.085580 10.338751 4.964836 4.857913 6.673156 5.027809 2.525626 4.344149 0.000000 6.447317 6.977936 6.719592 4.549384 4.981071 2.768700 3.430969 4.665596 2.647191 7.718888 5.264107 2.742966 2.947091 2.199489 4.812077 3.293176 3.725114 3.465138 4.273189 4.620366 1.093718 2.193084 3.881351 4.034993 6.029055 6.651264 3.825057 2.393730 3.768244 3.311230 4.052841 4.920153 5.446261 0.000000 10.093121 11.120155 10.219633 8.340771 7.139944 3.391132 4.238959 1.023874 6.171134 10.654946 3.103123 4.742394 5.899061 3.158357 8.342720 5.956521 7.211229 2.116620 7.289061 8.355580 4.405687 4.773485 2.952998 7.097227 9.545334 10.170398 4.948051 5.126329 2.783138 5.141779 7.474699 7.633115 9.357556 5.307996 0.000000 9.203533 10.402979 9.140768 8.364019 7.156915 3.343709 4.274543 1.023947 6.186629 9.694843 3.164795 4.761412 5.535831 3.136741 7.593680 5.198716 6.940771 2.119346 6.380363 7.878845 4.395347 4.788106 2.990004 7.115563 9.556687 9.934018 5.078559 5.408942 2.747351 4.215890 7.441675 6.519800 8.945481 5.277203 1.716115 0.000000 7.607247 7.943716 7.592515 2.229943 3.221374 4.940998 3.280591 6.154763 1.021886 9.165407 5.592786 5.059435 5.123418 3.958679 6.327217 5.234089 5.658244 4.735806 5.869709 6.258276 2.545456 2.085566 4.409728 2.032711 3.714370 4.450157 6.123855 4.551805 5.865236 5.193288 5.938160 6.284145 6.915446 2.325703 6.719405 6.730865 0.000000 2.371693 2.672186 3.472545 11.492532 12.483177 8.421352 11.188102 10.643019 10.411914 1.034082 12.389631 7.521256 6.072716 9.175846 3.593612 5.735988 5.354831 10.302504 4.569444 4.077946 9.109196 10.194563 11.218435 11.510847 12.680690 12.539193 7.615607 8.044333 8.863430 6.605723 6.004728 4.698873 3.819712 8.392780 11.499641 10.611591 9.801651 0.000000 2.375537 3.494459 2.689981 11.255691 11.989172 8.108685 10.630550 10.013656 10.087089 1.034011 11.654472 7.477308 6.024923 8.766020 3.561797 5.310243 5.692763 9.731213 4.038717 4.537569 8.788283 9.778924 10.589893 11.134990 12.409480 12.135753 7.666263 8.152789 8.474672 5.968536 6.557662 3.789372 4.673626 8.230048 10.929872 9.834474 9.611808 1.724674 0.000000 10.919838 12.007211 10.683370 7.513983 5.725640 5.009417 3.266954 2.639077 5.637171 11.723128 1.014948 6.427679 7.288679 4.091979 9.349130 7.003313 8.646220 2.677793 8.147672 9.611195 4.808352 4.412534 2.100603 6.108827 8.433421 8.879455 6.969897 6.700492 4.767262 6.043305 9.069612 8.232171 10.650151 5.895876 2.632366 2.684608 6.482209 12.643353 11.862316 0.000000 11.114090 12.092184 10.767934 6.256510 4.212863 5.726285 2.460538 3.965864 4.716081 12.153704 1.017348 7.016023 7.751940 4.506378 9.634336 7.450006 9.020741 3.350532 8.488326 9.910587 4.698875 3.808878 2.063028 4.833219 6.983789 7.418891 7.750025 7.091664 5.780712 6.570550 9.444557 8.540089 10.905123 5.761917 4.083923 4.148386 5.686013 13.056916 12.302724 1.769703 0.000000 10.618407 10.626709 10.355617 2.051342 3.761580 9.054346 6.221639 9.843871 4.272743 12.388537 8.323726 9.168676 9.150315 7.957662 9.802197 9.185462 9.439607 8.407968 9.523823 9.775713 6.604282 5.657243 7.589306 3.290937 1.102341 2.197312 10.204596 8.536114 9.934909 9.168431 9.621681 9.752474 10.185890 6.462567 10.280023 10.376210 4.150370 12.912604 12.775868 9.335076 7.926843 0.000000 11.210241 11.459363 10.840148 2.116402 2.427820 8.743718 5.253518 9.027566 3.886360 12.899641 7.092822 9.140306 9.298919 7.492388 10.241616 9.230488 9.843014 7.640385 9.724752 10.317467 6.287238 5.071752 6.597717 2.562691 1.104616 2.187566 10.180260 8.603158 9.509279 9.000896 10.093267 9.878254 10.887634 6.450713 9.396723 9.511034 4.207060 13.535087 13.215497 8.103697 6.545599 1.808148 0.000000 9.377137 9.544845 8.782234 2.726816 4.075981 9.001648 6.320005 9.796555 4.490571 11.155616 8.356991 9.164649 8.801840 7.942009 8.872206 8.471422 9.139924 8.392661 8.510529 9.187654 6.639112 5.761602 7.621445 3.650364 2.184741 1.103864 10.261841 8.790426 9.873590 8.425639 9.588776 8.480869 9.646821 6.486099 10.436337 10.108547 4.383625 11.731909 11.373965 9.332093 7.996153 2.551319 3.105981 0.000000 10.086434 10.501476 9.397316 2.791307 2.919032 8.728133 5.407137 9.016178 4.157675 11.766126 7.168760 9.172341 8.996135 7.514904 9.399101 8.566777 9.591938 7.663370 8.783217 9.799933 6.361143 5.225005 6.673318 3.039354 2.180213 1.103154 10.272682 8.886187 9.484915 8.292285 10.092930 8.677625 10.419554 6.509388 9.603625 9.262392 4.466651 12.456732 11.913801 8.137682 6.663759 3.108951 2.512465 1.795708 0.000000 11.136211 11.332466 10.504231 3.441823 4.169056 10.163911 6.911100 10.608559 5.390169 12.897132 8.741078 10.470499 10.277569 8.980410 10.566300 9.968568 10.706970 9.219361 10.121130 10.860927 7.728585 6.630293 8.234639 4.202032 2.173566 1.106246 11.564251 10.054911 10.976641 9.811143 11.110040 10.073376 11.350708 7.742250 11.146006 10.927832 5.512249 13.497927 13.093426 9.732452 8.191319 2.541602 2.549127 1.791110 1.789524 0.000000 0.2050424 0.0846710 0.0658233 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 15402 LenP2D= 46142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.57D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 283 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1608.46311058607 -1608.71947436850 -0.256363782429 -1608.96792174636 -0.248447377866 -1605.27643794899 3.691483797374 -1608.71789270235 -3.441454753362 -1609.20928008359 -0.491387381239 -1609.23888593915 -0.029605855556 -1609.24499736446 -0.006111425319 -1609.24645617713 -0.001458812662 -1609.24654482252 -0.000088645393 -1609.24654970080 -0.000004878284 -1609.24663829349 -0.000088592687 -1609.24664449997 -0.000006206482 -1609.24664168324 0.000002816735 -1609.24664538487 -0.000003701633 -1609.24664548748 -0.000000102606 -1609.24664549008 -0.000000002602 -1609.24664549033 -0.000000000252 -1609.24664549027 0.000000000057 -1609.24664549031 -0.000000000040 -1609.24664549 20 1.604529291296e+03 -8.595505719548e+03 2.971333164666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. -2.41557881e-01 1.87524255e+00 8.09240384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024059607 0.111360924 -0.002704221 0.141705466 -0.054112808 0.101831330 -0.081009209 -0.111590959 -0.121846958 0.009918212 -0.012919201 0.009020742 -0.038016063 0.048983156 -0.031399174 0.004908033 -0.010115433 -0.003607589 0.004569713 -0.000453412 0.000356945 -0.006803944 -0.001883792 -0.000938409 -0.000653852 0.010856176 -0.005370286 0.015921808 0.036245294 -0.025186050 -0.001868364 -0.004069076 0.007247354 -0.007122765 0.003447532 0.014464521 -0.004650340 0.003590135 0.012829841 0.001653853 0.009772061 0.006231243 -0.040681610 0.021285868 0.037020334 -0.004359638 -0.001295339 -0.005949591 0.001366643 -0.000610620 0.000065229 0.002912164 -0.007270234 0.002769124 -0.006060429 -0.003621331 -0.014913944 0.017366599 -0.000331682 0.005194886 -0.002744391 -0.001269661 -0.000876163 -0.005919587 0.003096590 -0.004222179 -0.007135344 -0.009742296 -0.006309009 0.046985577 -0.037396903 0.036307738 -0.001136101 -0.006082916 0.008982344 -0.000714155 0.002769136 -0.011575717 -0.000112457 -0.003712091 -0.006601692 0.004503380 0.009210536 -0.001309657 -0.007708661 0.002732216 -0.003079356 -0.000999115 0.000209081 -0.000473947 0.000413242 0.001261591 0.004193208 0.001423974 -0.000817549 0.000217071 0.000063504 -0.001067506 -0.001745722 -0.001332691 -0.006688556 0.002804954 0.000920340 0.011386065 0.009869453 0.007158410 0.001886422 -0.009995393 -0.005393373 0.003006995 -0.003808460 0.005633459 -0.000326048 0.012769007 -0.012161212 -0.004744923 -0.004811401 0.007203779 0.012627307 0.000983826 -0.001191708 -0.007080347 -0.001630910 -0.006955255 0.000771044 -0.004585245 -0.002406141 -0.001619881 -0.001742575 0.003128802 -0.004265362 0.001557762 -0.001053288 0.001801369 0.001034221 -0.005507660 -0.003211571 -0.001067487 0.141705466 0.026901243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1609.33144506161 -1609.33147860759 -0.000033545976 -1609.33147829777 0.000000309819 -1609.33147870867 -0.000000410907 -1609.33147879152 -0.000000082847 -1609.33147882364 -0.000000032123 -1609.33147882526 -0.000000001618 -1609.33147882540 -0.000000000136 -1609.33147882538 0.000000000017 -1609.33147883 9 1.602649048880e+03 -8.526442019362e+03 2.938559812662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 -88.310806 -18.784965 -18.769287 -18.769152 -18.737571 -14.034411 -14.033204 -14.018013 -14.004210 -14.004158 -13.972712 -10.036775 -9.976588 -9.970832 -9.963961 -9.957890 -9.954387 -9.943822 -9.942027 -9.940138 -9.938712 -9.933589 -9.928662 -9.925435 -9.895487 -9.882141 -7.901603 -5.921256 -5.920210 -5.918597 -0.993207 -0.982490 -0.914086 -0.892737 -0.886614 -0.869219 -0.854881 -0.820818 -0.816141 -0.809899 -0.798758 -0.736854 -0.706460 -0.704801 -0.691294 -0.666344 -0.654241 -0.618780 -0.599592 -0.581452 -0.569629 -0.558225 -0.545361 -0.519647 -0.512087 -0.496477 -0.489503 -0.479681 -0.470279 -0.464809 -0.461417 -0.456500 -0.453763 -0.438244 -0.428190 -0.423330 -0.416283 -0.413338 -0.407346 -0.403666 -0.398617 -0.393214 -0.390399 -0.381181 -0.374173 -0.367431 -0.356614 -0.349850 -0.346795 -0.343990 -0.335228 -0.329962 -0.317614 -0.300344 -0.292848 -0.284957 -0.275814 -0.255781 -0.255548 -0.254675 -0.245618 -0.243934 -0.236515 -0.234679 -0.231631 -0.217881 -0.215440 -0.187275 -0.184651 -0.174168 -0.087771 -0.079789 -0.065500 -0.036111 -0.021929 -0.014296 -0.004077 0.007359 0.019924 0.033183 0.053179 0.063177 0.067025 0.071420 0.076107 0.089322 0.090601 0.093455 0.099765 0.107048 0.113561 0.119751 0.121936 0.129027 0.129908 0.136331 0.139933 0.142945 0.146561 0.153918 0.167736 0.172895 0.177045 0.180757 0.185813 0.191793 0.195438 0.202158 0.204569 0.208940 0.215551 0.219429 0.234646 0.241547 0.254964 0.257832 0.260353 0.266343 0.268078 0.271676 0.279100 0.286426 0.288974 0.295324 0.302553 0.306593 0.312907 0.317253 0.323195 0.326588 0.331007 0.337154 0.338443 0.344599 0.345130 0.353160 0.367963 0.370800 0.372341 0.380058 0.383025 0.387371 0.390529 0.396394 0.405715 0.406105 0.412488 0.418642 0.420274 0.423906 0.426944 0.437389 0.439569 0.445739 0.452163 0.464924 0.474640 0.483464 0.495284 0.503800 0.508669 0.515362 0.520975 0.533158 0.536340 0.546229 0.553572 0.563387 0.576759 0.580608 0.592995 0.598118 0.602678 0.607029 0.609863 0.622616 0.625691 0.636140 0.652979 0.662202 0.679069 0.689623 0.691824 0.698792 0.704352 0.721480 0.729715 0.747121 0.763279 0.778726 0.787856 0.795674 0.798640 0.806695 0.811092 0.817520 0.827476 0.835109 0.837152 0.845986 0.865151 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22736 0.97788 1.00504 1.14725 0.58441 1.79610 1.79697 1.79750 0.21000 0.20877 0.20805 0.68135 0.70247 0.71616 0.47027 0.43300 0.35027 1.13287 0.85890 0.97955 1.01471 1.21796 0.93098 1.11223 0.50633 0.34213 0.44769 1.13287 0.85890 0.97993 1.01439 1.16971 1.21598 0.87487 0.46817 0.50448 0.32061 1.13239 0.85934 0.94701 0.89836 1.14774 1.01131 1.25683 0.37491 0.22743 0.47298 1.13254 0.85915 0.97864 0.84450 1.09940 1.22471 1.05565 0.28763 0.37728 0.36240 1.15903 0.83123 0.80763 0.74821 0.99301 0.98902 1.15387 0.17944 0.16795 0.38534 1.15961 0.83044 0.87451 0.74156 1.10857 0.90251 0.95975 0.28081 -0.11508 0.29610 1.15915 0.83130 0.81540 0.76299 1.17271 0.93633 1.00637 0.52706 0.21803 0.28403 1.15909 0.83115 0.82141 0.74362 1.00217 0.98607 1.14885 0.18010 0.15629 0.41933 1.15966 0.83075 0.85795 0.86639 0.84949 1.07786 1.04662 0.22213 0.46078 0.34644 1.15905 0.83135 0.81603 0.74866 1.00886 0.97255 1.17345 0.26188 0.16335 0.51028 1.17425 0.81422 0.72646 0.68218 0.89056 0.87743 0.89111 0.15677 0.17292 0.15675 1.17446 0.81396 0.76256 0.39466 0.80403 0.84655 0.91424 0.09525 -0.04851 -0.18704 1.17444 0.81397 0.77079 0.29087 0.83138 0.95054 0.78012 -0.06356 -0.13521 0.14110 1.17445 0.81389 0.75195 0.58387 0.83637 0.84836 0.88724 0.11064 0.07167 -0.03903 1.17438 0.81401 0.75286 0.56343 0.82946 0.87231 0.91093 0.17776 0.21493 0.05046 1.17437 0.81406 0.75013 0.56052 0.82286 0.85669 0.93718 0.15277 0.08520 0.20078 1.17416 0.81416 0.73090 0.39475 0.89090 0.80693 0.92854 0.07753 0.02960 0.23752 1.17439 0.81402 0.75457 0.54911 0.80731 0.83939 0.96654 0.11457 0.03068 0.19755 1.17438 0.81404 0.75442 0.54672 0.82784 0.88625 0.90039 0.19228 0.18148 -0.03691 1.17417 0.81416 0.73064 0.54244 0.89084 0.90649 0.88475 0.10899 0.17478 0.30270 1.17439 0.81412 0.77376 0.25605 0.90487 0.82817 0.81919 0.13602 -0.12593 0.18265 1.17442 0.81401 0.77603 0.26466 0.89172 0.85576 0.79779 0.17644 -0.04060 0.18007 1.17452 0.81432 0.79968 0.14940 0.85626 0.80893 0.79870 0.11905 0.07991 0.14098 1.17444 0.81422 0.75029 0.59848 0.78149 0.89995 0.89238 0.11154 0.13529 0.09509 1.17424 0.81440 0.72835 0.67087 0.92370 0.93021 0.86210 0.21361 0.22882 0.11565 0.51114 0.24423 0.50973 0.25505 0.48112 0.19022 0.51136 0.20841 0.51414 0.24366 0.50709 0.20975 0.50725 0.20883 0.51426 0.25007 0.49449 0.20887 0.49473 0.20675 0.49031 0.17379 0.48597 0.17904 0.48629 0.18071 0.49480 0.20899 0.48608 0.17922 0.51652 0.26503 0.51017 0.25562 0.50888 0.26656 0.50815 0.24230 0.50744 0.28096 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 S O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.946085 -0.543353 -0.539907 -0.328302 -0.221910 -0.414728 -0.038778 -0.713373 -0.448071 -0.718073 -0.645463 -0.542640 0.429843 0.445549 -0.039405 -0.360540 -0.354548 -0.084990 -0.248129 -0.240880 -0.529945 0.236713 0.109711 0.258262 -0.253175 -0.661955 0.244628 0.235217 0.328654 0.280237 0.242198 0.283155 0.283917 0.235668 0.296635 0.298524 0.335901 0.334985 0.333000 0.296213 0.334699 0.218449 0.234209 0.224558 0.249552 0.211601 0.00000 1.00642663e+00 2.41300970e+00 1.32947661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5581 6.1333 3.3792 7.4552 -159.3049 -140.1473 -157.6328 11.9954 4.6828 -6.0254 -6.9432 12.2144 -5.2712 11.9954 4.6828 -6.0254 172.0531 331.1673 77.2131 -187.1570 -0.1271 -29.1806 16.3832 53.8445 32.7377 -23.5203 -12258.1360 -4700.3078 -1727.8856 886.2798 -155.2552 1006.3665 -805.7201 364.3287 -837.6198 -2874.6816 -2382.7090 -1195.2440 -224.4461 265.4339 367.1372 0 -1609.3314788 9.397E-9 6.285E-6 -5.1621241,9.0811084,-3.9189844,8.918257,3.4815609,-4.4797673 C01 [X(C15H20N6O4S1)] 1.0064266 2.4130097 1.3294766 @ 0.000028244 -0.000008325 -0.000005558 -0.000010888 -0.000007032 -0.000001013 0.000010923 0.000009581 0.000006331 0.000000480 0.000003406 0.000005484 -0.000000750 -0.000000644 0.000003645 0.000005235 -0.000000489 0.000005156 0.000004665 0.000001465 -0.000008396 0.000007014 -0.000000934 0.000004679 -0.000001378 0.000006339 -0.000001061 -0.000017956 -0.000002011 -0.000019319 0.000000120 0.000001730 0.000001637 -0.000005244 0.000005720 -0.000008620 0.000003256 0.000015562 -0.000021604 0.000000812 0.000007217 0.000002603 -0.000014736 0.000010604 0.000014107 -0.000005857 -0.000004583 0.000013498 0.000003575 -0.000006844 0.000002922 -0.000003308 0.000000276 -0.000002767 0.000007478 -0.000013909 -0.000003603 -0.000002452 -0.000001713 0.000004572 0.000000908 -0.000004409 0.000007245 -0.000003118 -0.000002385 0.000001513 0.000001460 0.000000768 -0.000002644 -0.000002621 -0.000002532 -0.000002237 -0.000001609 0.000002709 -0.000005369 -0.000001409 0.000003867 -0.000004436 -0.000000005 -0.000003546 -0.000001191 -0.000003203 -0.000000642 0.000004662 -0.000002667 -0.000004996 -0.000000913 0.000003398 0.000000354 0.000004757 0.000001336 -0.000003197 -0.000000397 0.000001288 -0.000000675 0.000001587 -0.000002647 -0.000000332 0.000003778 0.000000711 -0.000000284 -0.000001147 -0.000001036 0.000000658 -0.000003685 0.000001196 0.000000871 -0.000001870 0.000002684 -0.000000164 -0.000003967 -0.000002965 0.000010413 0.000013656 -0.000001601 -0.000017437 -0.000001160 0.000001148 -0.000001939 -0.000003520 0.000002170 0.000001984 0.000000306 0.000001487 0.000002131 -0.000000072 -0.000001051 0.000002285 -0.000000064 -0.000001461 0.000000269 0.000000428 -0.000001051 0.000000222 0.000001240 -0.000000572 0.000000593 0.000000806 360.2632999999998 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000267802 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H20N6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2632999999998 0 1 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8063.inp" -scrdir="/scratch/" chk=000267802-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 000267802 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 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000038 0.097907 0.025468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2375.9017401208 308 716 308 100 100 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 46 46 46 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 0 360.2632999999998 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629743 0.000000 1.629246 2.870793 0.000000 9.195497 9.419286 8.954291 0.000000 10.209201 10.756228 9.815088 2.362185 0.000000 6.981793 7.850462 7.381524 7.067410 6.826336 0.000000 9.146181 9.949739 8.942750 4.305288 2.948059 4.236144 0.000000 9.183181 10.260757 9.244594 7.847933 6.740243 2.752248 3.794827 0.000000 8.213551 8.697454 8.084560 2.243565 2.396500 4.893354 2.378733 5.639363 0.000000 1.845482 2.776008 2.788318 10.881619 11.730780 7.662626 10.359129 9.772319 9.708081 0.000000 10.542227 11.555771 10.283474 6.517977 4.713415 4.854565 2.326399 2.949988 4.704673 11.486301 0.000000 6.204738 6.870195 6.887569 7.283802 7.496642 1.454033 5.239413 4.185997 5.298225 6.880775 6.200946 0.000000 4.668815 5.390854 5.393979 7.310021 7.783837 2.533506 5.825293 5.168288 5.517366 5.416692 6.997456 1.536263 0.000000 7.463857 8.321928 7.641226 5.942540 5.482560 1.388119 2.849367 2.470102 3.710830 8.379631 3.728747 2.519900 3.356796 0.000000 1.880580 2.840745 2.841590 8.184411 9.032917 5.143343 7.647552 7.474696 6.888353 2.925012 8.995343 4.324248 2.788333 5.709643 0.000000 4.142293 5.218516 4.498670 7.292941 7.591671 2.912555 5.661461 5.069344 5.509144 4.909777 6.726420 2.574781 1.414968 3.473462 2.409835 0.000000 4.136202 4.487088 5.214521 7.771542 8.608180 3.828142 6.949857 6.535466 6.252892 4.901115 8.307266 2.548999 1.419259 4.625198 2.406038 2.447472 0.000000 8.606452 9.581405 8.620285 6.406346 5.397651 2.406446 2.462665 1.443662 4.195903 9.447594 2.449329 3.781475 4.662299 1.431929 6.912218 4.572698 5.992068 0.000000 2.829146 4.090320 3.106281 7.753104 8.263704 4.324725 6.671351 6.362919 6.246672 3.697801 7.836573 3.874163 2.457864 4.788046 1.402370 1.413019 2.834232 5.841883 0.000000 2.826094 3.097527 4.088985 8.213334 9.218751 4.994049 7.807432 7.594486 6.921270 3.689147 9.243652 3.856901 2.462095 5.688717 1.404142 2.839903 1.410422 7.020620 2.474396 0.000000 7.175438 7.861642 7.304839 4.600739 4.492167 2.475300 2.454964 3.770073 2.419903 8.361809 4.172620 3.011719 3.501750 1.420947 5.524182 3.646308 4.530362 2.461775 4.754630 5.471141 0.000000 8.119768 8.795494 8.037235 3.639395 3.106766 3.732656 1.352676 4.222439 1.417070 9.424719 3.562336 4.423746 4.865392 2.429795 6.615931 4.829494 5.849701 2.778908 5.792236 6.677649 1.420061 0.000000 9.343186 10.283046 9.186703 5.660044 4.256052 3.696474 1.371737 2.530257 3.623621 10.350201 1.385267 4.956835 5.716248 2.443697 7.753506 5.527380 6.986576 1.423479 6.667964 7.933007 2.788846 2.327014 0.000000 9.240026 9.683419 8.959858 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5.956522 7.211230 2.116621 7.289061 8.355581 4.405687 4.773485 2.952999 7.097228 9.545334 10.170398 4.948051 5.126329 2.783137 5.141779 7.474699 7.633115 9.357557 5.307996 0.000000 9.203534 10.402980 9.140768 8.364019 7.156915 3.343709 4.274543 1.023947 6.186629 9.694843 3.164795 4.761412 5.535831 3.136741 7.593680 5.198717 6.940772 2.119346 6.380363 7.878846 4.395347 4.788105 2.990004 7.115564 9.556687 9.934019 5.078559 5.408942 2.747351 4.215891 7.441675 6.519801 8.945482 5.277203 1.716115 0.000000 7.607247 7.943717 7.592515 2.229943 3.221374 4.940998 3.280591 6.154763 1.021886 9.165407 5.592786 5.059435 5.123418 3.958679 6.327217 5.234089 5.658244 4.735806 5.869710 6.258277 2.545456 2.085567 4.409729 2.032711 3.714369 4.450156 6.123855 4.551805 5.865237 5.193289 5.938159 6.284146 6.915446 2.325703 6.719406 6.730866 0.000000 2.371693 2.672186 3.472544 11.492532 12.483177 8.421352 11.188102 10.643019 10.411914 1.034083 12.389632 7.521256 6.072716 9.175846 3.593613 5.735988 5.354832 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6.450713 9.396724 9.511034 4.207060 13.535088 13.215498 8.103698 6.545599 1.808147 0.000000 9.377138 9.544846 8.782235 2.726816 4.075981 9.001647 6.320005 9.796555 4.490571 11.155616 8.356990 9.164649 8.801840 7.942009 8.872206 8.471422 9.139924 8.392661 8.510530 9.187654 6.639111 5.761602 7.621445 3.650364 2.184741 1.103863 10.261841 8.790426 9.873590 8.425639 9.588776 8.480869 9.646822 6.486099 10.436337 10.108547 4.383625 11.731910 11.373966 9.332093 7.996152 2.551319 3.105980 0.000000 10.086434 10.501476 9.397317 2.791308 2.919032 8.728133 5.407138 9.016178 4.157675 11.766126 7.168760 9.172341 8.996135 7.514904 9.399101 8.566777 9.591939 7.663370 8.783217 9.799934 6.361142 5.225005 6.673318 3.039354 2.180214 1.103154 10.272683 8.886187 9.484915 8.292285 10.092930 8.677626 10.419555 6.509388 9.603626 9.262392 4.466652 12.456733 11.913801 8.137683 6.663758 3.108951 2.512465 1.795708 0.000000 11.136212 11.332466 10.504231 3.441823 4.169056 10.163910 6.911100 10.608559 5.390168 12.897131 8.741077 10.470499 10.277568 8.980409 10.566300 9.968568 10.706970 9.219360 10.121130 10.860928 7.728585 6.630293 8.234639 4.202032 2.173566 1.106246 11.564251 10.054911 10.976641 9.811143 11.110040 10.073375 11.350708 7.742250 11.146006 10.927832 5.512249 13.497927 13.093426 9.732452 8.191318 2.541602 2.549127 1.791110 1.789524 0.000000 C15H20N6O4S 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 0 360.2632999999998 AuxInfo=1/0/N:26,25,16,17,19,20,21,12,13,15,14,22,18,23,24,8,11,10,6,7,9,5,2,3,4,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,22.1,23.1,24.1/rA:46SO1O1OO1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;;s6;s12;s6;s1;s13;s13;s8s14;s15s16;s15s17;s14;s7s9s21;s7s11s18;s4s5s9;s4;s25;s12;s12;s6;s16;s17;s19;s20;s21;s8;s8;s9;s10;s10;s11;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2050424 0.0846710 0.0658233 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= 20100 NPrTT= 102080 LenC2= 15402 LenP2D= 46142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.57D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1608.49567365282 -1607.70599109376 0.789682559066 -1608.68176840572 -0.975777311965 -1609.09927768701 -0.417509281284 -1609.26119220261 -0.161914515601 -1609.31823045450 -0.057038251894 -1609.32658902370 -0.008358569195 -1609.33043815719 -0.003849133490 -1609.33120039635 -0.000762239162 -1609.33125301183 -0.000052615480 -1609.33125958618 -0.000006574352 -1609.33148633396 -0.000226747780 -1609.33149038394 -0.000004049982 -1609.33148692792 0.000003456027 -1609.33149138597 -0.000004458057 -1609.33149177953 -0.000000393553 -1609.33149180412 -0.000000024599 -1609.33149180584 -0.000000001711 -1609.33149180589 -0.000000000058 -1609.33149180588 0.000000000011 -1609.33149181 20 1.602648883411e+03 -8.526441771005e+03 2.938559655667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652412 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= 630000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 5.26D+02 9.71D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.04D+02 3.51D+00. 138 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 7.79D-01 1.95D-01. 138 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.55D-04 2.28D-03. 111 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.03D-07 2.89D-05. 15 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 9.55D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.74D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.403 -10.548 275.907 -27.154 10.209 201.620 502.062 -19.337 483.884 -108.279 36.799 450.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6892.300S Fri Mar 2 05:49:00 2018 -88.31081 -18.78497 -18.76930 -18.76916 -18.73758 -14.03441 -14.03321 -14.01802 -14.00420 -14.00416 -13.97271 -10.03678 -9.97658 -9.97082 -9.96396 -9.95790 -9.95438 -9.94382 -9.94203 -9.94015 -9.93872 -9.93360 -9.92867 -9.92542 -9.89549 -9.88214 -7.90161 -5.92126 -5.92021 -5.91860 -0.99321 -0.98250 -0.91409 -0.89273 -0.88662 -0.86922 -0.85488 -0.82082 -0.81614 -0.80990 -0.79875 -0.73685 -0.70646 -0.70480 -0.69129 -0.66634 -0.65424 -0.61878 -0.59959 -0.58145 -0.56963 -0.55822 -0.54536 -0.51965 -0.51209 -0.49648 -0.48950 -0.47968 -0.47028 -0.46481 -0.46142 -0.45650 -0.45376 -0.43824 -0.42819 -0.42333 -0.41628 -0.41334 -0.40735 -0.40367 -0.39862 -0.39321 -0.39040 -0.38118 -0.37417 -0.36743 -0.35661 -0.34985 -0.34679 -0.34399 -0.33523 -0.32996 -0.31761 -0.30034 -0.29284 -0.28496 -0.27582 -0.25578 -0.25555 -0.25468 -0.24562 -0.24394 -0.23652 -0.23468 -0.23164 -0.21789 -0.21544 -0.18727 -0.18465 -0.17416 -0.08778 -0.07979 -0.06550 -0.03611 -0.02193 -0.01429 -0.00407 0.00734 0.01992 0.03320 0.05317 0.06317 0.06702 0.07142 0.07611 0.08932 0.09060 0.09345 0.09976 0.10704 0.11356 0.11975 0.12194 0.12905 0.12991 0.13634 0.13994 0.14295 0.14656 0.15392 0.16775 0.17289 0.17704 0.18075 0.18581 0.19177 0.19546 0.20217 0.20457 0.20894 0.21554 0.21944 0.23464 0.24156 0.25494 0.25782 0.26033 0.26634 0.26809 0.27168 0.27910 0.28642 0.28897 0.29533 0.30256 0.30659 0.31291 0.31724 0.32320 0.32659 0.33100 0.33718 0.33845 0.34459 0.34515 0.35316 0.36795 0.37077 0.37231 0.38006 0.38306 0.38738 0.39054 0.39640 0.40568 0.40611 0.41249 0.41862 0.42026 0.42388 0.42693 0.43739 0.43960 0.44576 0.45219 0.46495 0.47466 0.48349 0.49527 0.50382 0.50869 0.51538 0.52099 0.53317 0.53634 0.54624 0.55356 0.56337 0.57679 0.58063 0.59299 0.59812 0.60267 0.60706 0.60985 0.62262 0.62568 0.63610 0.65294 0.66220 0.67910 0.68964 0.69182 0.69879 0.70434 0.72148 0.72972 0.74711 0.76329 0.77872 0.78786 0.79567 0.79864 0.80669 0.81112 0.81751 0.82748 0.83514 0.83716 0.84599 0.86515 0.87289 0.88496 0.88709 0.90515 0.91044 0.91570 0.93020 0.93440 0.94519 0.94777 0.95586 0.96232 0.97420 0.99068 0.99715 1.00531 1.02824 1.03830 1.04043 1.05529 1.07543 1.08103 1.08911 1.09512 1.10013 1.11739 1.12129 1.15873 1.17183 1.18334 1.20399 1.22661 1.25023 1.28781 1.31985 1.33714 1.36141 1.39564 1.40790 1.44114 1.50239 1.51084 1.53251 1.57032 1.62153 1.68265 1.72995 5.03545 5.05349 5.09499 7.35056 22.27478 22.32082 22.39732 22.49997 22.51164 22.54153 22.55274 22.58588 22.59783 22.62406 22.63915 22.68812 22.71362 22.75794 22.76283 31.37817 31.46845 31.49978 31.51680 31.56615 31.59592 41.42636 41.43769 41.52659 41.55021 191.59004 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 S O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.946205 -0.543425 -0.539902 -0.328265 -0.221834 -0.414905 -0.038753 -0.713455 -0.448014 -0.718085 -0.645506 -0.542579 0.429782 0.445683 -0.039369 -0.360483 -0.354661 -0.084963 -0.248213 -0.240810 -0.529926 0.236702 0.109831 0.258019 -0.253191 -0.661873 0.244627 0.235235 0.328666 0.280209 0.242239 0.283207 0.283883 0.235694 0.296630 0.298518 0.335888 0.334978 0.332997 0.296201 0.334699 0.218457 0.234213 0.224537 0.249530 0.211582 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 S O O O O N N N N N N C C C C C C C C C C C C C C C 0.946205 -0.543425 -0.539902 -0.328265 -0.221834 -0.086240 -0.038753 -0.118307 -0.112126 -0.050110 -0.014606 -0.062716 0.429782 0.445683 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