Gaussian 09 GINC-KIMIK2028 CBGUSER 000215248 EM64L-G09RevD.01 24-Nov-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 278.2223999999998 0 1 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27306.inp" -scrdir="/scratch/" chk=000215248.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215248 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 9 18 10 19 11 20 15 16 25 7 14 15 12 13 14 10 11 12 13 21 22 17 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.7873 1.7897 1.3918 1.4591 1.382 1.4547 1.3683 1.4518 1.3742 1.4916 1.0214 1.3402 1.3228 1.3539 1.4042 1.3986 1.4567 1.4136 1.4118 1.3993 1.4099 1.0918 1.0895 1.5244 1.1138 1.1181 1.1007 1.0948 1.0976 1.0959 1.0926 1.0939 1.096 1.0939 1.0954 1.096 1.093 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 10 11 15 15 16 7 6 12 12 13 2 2 10 3 3 9 4 4 9 8 8 10 8 8 11 1 1 6 1 1 5 5 5 5 17 17 23 16 16 16 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 18 19 20 16 25 25 14 15 13 14 14 10 11 11 9 12 12 9 13 13 10 21 21 11 22 22 6 8 8 5 7 7 17 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 87.4696 112.5554 115.7393 118.7482 118.934 116.748 114.5552 115.9402 114.1328 120.6502 119.1962 120.1433 121.3708 120.1294 118.4579 123.547 115.0271 121.2455 127.4837 111.9502 120.5649 119.3321 121.0455 119.6188 119.6912 122.1414 118.1541 111.4255 120.3565 128.2116 120.5943 111.0233 128.0551 112.6896 106.6937 108.9017 111.1287 110.213 106.9883 111.2411 112.7928 110.8965 107.6672 106.5896 107.3611 110.0515 109.8613 102.2287 110.9408 111.6491 111.7818 111.4873 108.509 101.9941 111.2495 111.8326 111.3821 110.6294 109.5124 101.6417 110.8716 111.9277 111.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 18 18 9 9 9 19 19 10 10 10 20 20 11 11 11 16 16 25 25 15 15 15 25 25 25 14 7 7 6 6 13 13 14 14 12 12 14 14 12 12 13 13 2 2 11 11 2 2 10 10 3 3 9 9 4 4 9 9 5 5 5 23 23 23 24 24 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 15 15 9 9 18 18 18 10 10 19 19 19 11 11 20 20 20 15 15 15 15 16 16 16 16 16 16 7 14 14 15 15 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 6 8 5 7 10 11 29 30 31 9 12 32 33 34 9 13 35 36 37 1 7 1 7 17 23 24 17 23 24 15 1 8 1 5 10 21 10 21 11 22 11 22 1 6 1 6 3 12 3 12 4 13 4 13 8 21 8 21 8 22 8 22 26 27 28 26 27 28 26 27 28 0.3623 179.511 -173.7374 0.2033 -72.5302 109.8606 59.1446 -63.2924 177.892 -54.5996 130.2368 51.2097 -71.6464 170.6967 2.7783 -176.8118 51.3295 -71.1695 170.3397 -173.1507 14.0377 -29.0205 158.1679 80.8446 -156.9283 -41.7709 -64.0366 58.1905 173.3478 1.0733 -0.8799 -179.9449 -0.7328 172.6409 0.9989 -179.6916 179.8319 -0.8586 -1.4477 179.9026 179.7303 1.0806 -144.2754 34.716 34.5637 -146.4449 4.8278 179.7013 -177.5242 -2.6506 0.3009 179.8593 -177.3773 2.1811 176.3717 -2.9478 1.086 -178.2335 179.4469 -1.8499 -0.1754 178.5278 -62.4239 58.6755 179.1324 177.8825 -61.018 59.4388 59.4532 -179.4473 -58.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10239 LenP2D= 31971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00288 0.00442 0.00498 0.00655 0.00906 0.00956 0.01175 0.01491 0.01719 0.01783 0.01836 0.01876 0.01967 0.01975 0.02015 0.02066 0.02074 0.02137 0.02203 0.02330 0.02686 0.03509 0.03791 0.04307 0.05375 0.05560 0.05767 0.09487 0.09836 0.10058 0.10130 0.10560 0.10660 0.10688 0.12872 0.15313 0.15763 0.15865 0.15938 0.15949 0.15991 0.15994 0.16005 0.16021 0.16052 0.16076 0.16109 0.16122 0.16352 0.17059 0.19338 0.21792 0.22076 0.23188 0.23486 0.24245 0.24651 0.24941 0.24990 0.25037 0.25125 0.25308 0.25963 0.26558 0.27358 0.27731 0.29798 0.31804 0.32020 0.32455 0.33493 0.33588 0.33931 0.34014 0.34069 0.34138 0.34202 0.34258 0.34274 0.34373 0.34418 0.34506 0.34619 0.34912 0.35005 0.35941 0.37447 0.38040 0.39225 0.39618 0.41700 0.42556 0.44141 0.44716 0.44978 0.45772 0.46702 0.47249 0.47827 0.50427 0.51791 0.52455 0.57081 0.58445 RFO step: Lambda=-7.93590496D-08. 1 2 0.00114629 0.00000096 0.00000063 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.53285 3.47695 2.67170 2.80845 2.67373 2.79971 2.65700 2.79692 2.58704 2.79734 1.92446 2.63421 2.51250 2.54624 2.68903 2.67951 2.76627 2.69686 2.69008 2.65282 2.66743 2.06526 2.06905 2.91622 2.08903 2.08553 2.08410 2.08810 2.08903 2.08676 2.08873 2.08000 2.08799 2.09090 2.07980 2.09240 2.08270 2.07984 1.46971 1.98804 2.00290 2.04404 2.11943 2.07741 2.07826 2.01787 1.96539 2.08142 2.07802 2.12363 2.12000 2.08983 2.07334 2.10695 2.06159 2.11262 2.14961 2.03638 2.09402 2.09356 2.09936 2.09027 2.10958 2.12327 2.05020 1.96890 2.12886 2.18542 2.12340 2.00285 2.15677 1.97549 1.87289 1.87658 1.93523 1.91321 1.88740 1.91920 1.94562 1.91993 1.90024 1.88876 1.88890 1.92689 1.91791 1.83942 1.92419 1.93114 1.92272 1.93682 1.91990 1.83829 1.92027 1.92965 1.91748 1.92037 1.93599 1.83142 1.92329 1.91656 1.93438 0.00255 -3.13667 -3.11874 0.00394 -1.17234 1.97257 1.03726 -1.08887 3.12311 -1.14373 2.06536 1.03191 -1.09721 3.12058 0.95633 -2.27110 1.08911 -1.04357 -3.13335 -3.12647 0.03574 -0.12244 3.03976 1.38971 -2.75269 -0.72590 -1.61425 0.52653 2.55332 0.01158 -0.00843 3.13069 -0.00931 3.11296 0.02333 -3.11762 -3.13495 0.00729 -0.03486 3.12500 3.12386 0.00055 3.13116 -0.00775 -0.02753 3.11674 0.01072 3.08283 -3.13416 -0.06205 -0.04161 -3.09465 3.10321 0.05016 3.09922 -0.04302 0.02535 -3.11689 -3.06100 0.06306 -0.00235 3.12171 -1.05976 1.04945 -3.13830 3.11765 -1.05633 1.03912 1.03506 -3.13892 -1.04348 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00008 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00019 0.00029 0.00020 0.00015 0.00025 0.00029 0.00024 0.00034 3.53278 3.47705 2.67177 2.80845 2.67376 2.79975 2.65690 2.79676 2.58699 2.79727 1.92443 2.63426 2.51244 2.54609 2.68904 2.67952 2.76629 2.69677 2.69008 2.65280 2.66745 2.06525 2.06904 2.91626 2.08902 2.08556 2.08411 2.08808 2.08903 2.08676 2.08871 2.08001 2.08797 2.09086 2.07982 2.09234 2.08271 2.07987 1.46966 1.98786 2.00291 2.04408 2.11939 2.07751 2.07840 2.01785 1.96537 2.08144 2.07799 2.12364 2.11986 2.08993 2.07339 2.10696 2.06157 2.11263 2.14973 2.03628 2.09399 2.09354 2.09930 2.09034 2.10956 2.12327 2.05023 1.96895 2.12885 2.18538 2.12323 2.00288 2.15690 1.97541 1.87296 1.87671 1.93525 1.91312 1.88737 1.91917 1.94561 1.91997 1.90022 1.88871 1.88897 1.92685 1.91792 1.83949 1.92423 1.93106 1.92272 1.93679 1.91986 1.83826 1.92039 1.92962 1.91748 1.92045 1.93608 1.83124 1.92335 1.91660 1.93427 0.00297 -3.13664 -3.11931 0.00344 -1.17288 1.97180 1.03697 -1.08919 3.12274 -1.14331 2.06593 1.03143 -1.09778 3.12003 0.95560 -2.27187 1.08904 -1.04384 -3.13344 -3.12610 0.03603 -0.12041 3.04172 1.38834 -2.75405 -0.72720 -1.61728 0.52352 2.55037 0.01146 -0.00870 3.13083 -0.00884 3.11350 0.02347 -3.11768 -3.13496 0.00708 -0.03473 3.12486 3.12416 0.00056 3.13122 -0.00813 -0.02763 3.11620 0.01073 3.08269 -3.13392 -0.06196 -0.04125 -3.09424 3.10335 0.05035 3.09881 -0.04322 0.02509 -3.11694 -3.06127 0.06306 -0.00265 3.12167 -1.05952 1.04964 -3.13800 3.11785 -1.05617 1.03937 1.03534 -3.13868 -1.04314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.004635 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972327e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 9 18 10 19 11 20 15 16 25 7 14 15 12 13 14 10 11 12 13 21 22 17 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.8695 1.8399 1.4138 1.4862 1.4149 1.4815 1.406 1.4801 1.369 1.4803 1.0184 1.394 1.3296 1.3474 1.423 1.4179 1.4638 1.4271 1.4235 1.4038 1.4115 1.0929 1.0949 1.5432 1.1055 1.1036 1.1029 1.105 1.1055 1.1043 1.1053 1.1007 1.1049 1.1065 1.1006 1.1073 1.1021 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 9 10 11 15 15 16 7 6 12 12 13 2 2 10 3 3 9 4 4 9 8 8 10 8 8 11 1 1 6 1 1 5 5 5 5 17 17 23 16 16 16 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 18 19 20 16 25 25 14 15 13 14 14 10 11 11 9 12 12 9 13 13 10 21 21 11 22 22 6 8 8 5 7 7 17 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 84.2083 113.9065 114.7579 117.1149 121.4343 119.0269 119.0757 115.6153 112.6083 119.2564 119.0615 121.675 121.4673 119.7385 118.7939 120.7196 118.1205 121.0444 123.1634 116.6758 119.9785 119.952 120.2845 119.7635 120.8699 121.6545 117.4676 112.8097 121.9745 125.2156 121.6616 114.755 123.5739 113.1873 107.309 107.5202 110.8807 109.6191 108.1402 109.9623 111.4758 110.0037 108.8755 108.218 108.2262 110.4028 109.888 105.391 110.2479 110.6463 110.1638 110.9718 110.0021 105.326 110.0235 110.561 109.8633 110.0293 110.9239 104.9325 110.1962 109.8105 110.8316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 18 18 9 9 9 19 19 10 10 10 20 20 11 11 11 16 16 25 25 15 15 15 25 25 25 14 7 7 6 6 13 13 14 14 12 12 14 14 12 12 13 13 2 2 11 11 2 2 10 10 3 3 9 9 4 4 9 9 5 5 5 23 23 23 24 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 14 14 15 15 9 9 18 18 18 10 10 19 19 19 11 11 20 20 20 15 15 15 15 16 16 16 16 16 16 7 14 14 15 15 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 6 8 5 7 10 11 29 30 31 9 12 32 33 34 9 13 35 36 37 1 7 1 7 17 23 24 17 23 24 15 1 8 1 5 10 21 10 21 11 22 11 22 1 6 1 6 3 12 3 12 4 13 4 13 8 21 8 21 8 22 8 22 26 27 28 26 27 28 26 27 0.1458 -179.7178 -178.6908 0.2257 -67.1699 113.0198 59.4304 -62.3877 178.9409 -65.5306 118.3365 59.1238 -62.8655 178.7959 54.7935 -130.1242 62.4016 -59.7922 -179.528 -179.1334 2.0475 -7.0154 174.1656 79.6244 -157.7177 -41.5912 -92.4899 30.1681 146.2945 0.6635 -0.4829 179.3755 -0.5334 178.3597 1.3365 -178.6265 -179.6194 0.4177 -1.9975 179.0496 178.9843 0.0313 179.4024 -0.4438 -1.5775 178.5763 0.614 176.633 -179.5739 -3.555 -2.3839 -177.3106 177.8007 2.8741 177.572 -2.4648 1.4524 -178.5845 -175.3824 3.613 -0.1346 178.8609 -60.7197 60.129 -179.8111 178.6283 -60.523 59.537 59.3044 -179.8468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2223999999998 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.757543 0.000000 6.336040 2.903783 0.000000 5.207080 2.945386 4.944701 0.000000 2.755876 9.379266 8.492600 7.920006 0.000000 2.582946 6.565349 5.227230 5.959744 3.584452 0.000000 2.602736 7.830400 6.530860 6.957743 2.452577 1.340180 0.000000 2.819286 4.212331 3.642143 3.606140 5.224611 2.501131 3.663060 0.000000 5.413055 1.391800 2.463222 2.493228 8.000970 5.194893 6.446079 2.820565 0.000000 5.168432 2.446201 1.381989 3.732856 7.515981 4.415636 5.717683 2.419703 1.413628 0.000000 4.558661 2.429548 3.721081 1.368275 7.250758 4.881869 5.996787 2.428466 1.411751 2.427618 0.000000 4.027796 3.726782 2.346067 4.172007 6.194266 3.041325 4.333416 1.404237 2.451198 1.399276 2.813080 0.000000 3.185488 3.720112 4.180701 2.302644 5.853026 3.674594 4.683145 1.398635 2.450536 2.802848 1.409888 2.435273 0.000000 1.787347 5.669038 4.811963 4.774880 3.820459 1.322770 2.257591 1.456734 4.277253 3.748259 3.764742 2.467721 2.474775 0.000000 1.789659 8.097316 7.170494 6.805965 1.374234 2.261115 1.353851 3.904761 6.709969 6.190208 6.030007 4.860537 4.638289 2.472860 0.000000 4.136563 10.541787 9.408967 9.218291 1.491608 4.281019 2.954278 6.332511 9.150978 8.544711 8.486127 7.171803 7.087793 4.878753 2.469175 0.000000 4.794735 11.010629 10.027048 9.529776 2.510553 4.805635 3.553448 6.858039 9.633132 9.118621 8.889293 7.778045 7.495015 5.443399 3.227759 1.524399 0.000000 7.651766 1.459113 3.170824 3.855241 10.165634 7.091390 8.400829 4.963115 2.371507 3.085137 3.391283 4.356121 4.586156 6.375725 8.833403 11.218053 11.556098 0.000000 7.266082 2.937298 1.454662 5.398951 9.505854 6.446775 7.707046 4.703520 3.021259 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74105 1.22733 0.97808 1.00660 1.08461 0.86001 1.79205 1.80229 1.80250 0.21108 0.20961 0.20973 0.62664 0.75609 0.75746 0.31307 0.70031 0.70086 1.13228 0.85944 0.93547 0.91872 1.00938 1.36255 1.07928 0.22949 0.46837 0.31324 1.13228 0.85943 0.94001 0.90363 1.14817 1.12622 1.17595 0.28641 0.32180 0.38980 1.13227 0.85939 0.94389 0.88886 1.06788 1.07926 1.30692 0.22774 0.28049 0.46914 1.15917 0.83114 0.82573 0.73145 0.93265 1.03835 1.12913 0.05308 0.21674 0.37886 1.15985 0.83015 0.89844 0.75934 0.88253 1.01268 0.99771 0.00849 0.23837 0.25588 1.15983 0.83024 0.89353 0.74452 0.93243 0.99563 0.97054 0.07358 0.24125 0.24101 1.17429 0.81388 0.75591 0.38194 0.89301 0.93919 0.80360 -0.19297 -0.37729 0.21689 1.17426 0.81394 0.75394 0.31170 0.76159 0.93121 0.90179 -0.03387 0.12491 0.24749 1.17437 0.81385 0.76866 0.30898 0.91848 0.81753 0.82764 -0.10788 -0.02136 0.20938 1.17438 0.81382 0.77155 0.31218 0.94675 0.79557 0.82115 -0.09428 0.00458 0.19961 1.17429 0.81394 0.74525 0.58828 0.90585 0.94358 0.79806 0.19230 0.19412 0.23023 1.17427 0.81395 0.74274 0.58977 0.90663 0.93605 0.81076 0.16775 0.13352 0.25020 1.17443 0.81371 0.76459 0.64085 0.93850 0.81948 0.82986 -0.08964 0.25856 0.20047 1.17449 0.81413 0.78511 0.41020 0.87174 0.84375 0.83705 0.01750 0.21759 0.18670 1.17434 0.81430 0.73362 0.63625 0.81858 0.91799 0.88474 0.11391 0.16664 0.10905 1.17421 0.81437 0.72767 0.66721 0.93088 0.90719 0.88864 0.22952 0.18141 0.15071 1.17435 0.81423 0.74944 0.68654 0.91791 0.97900 0.74775 0.17546 0.20482 0.08632 1.17432 0.81427 0.74857 0.69198 0.82602 0.97071 0.85511 0.13150 0.18265 0.14651 1.17434 0.81422 0.75355 0.67953 0.70401 0.96728 0.97319 0.05695 0.18280 0.19850 0.50813 0.20222 0.51161 0.21930 0.51205 0.27147 0.50368 0.23760 0.49670 0.20245 0.50912 0.23427 0.51441 0.27993 0.51133 0.26326 0.51412 0.22465 0.51829 0.25909 0.51723 0.25089 0.51208 0.22728 0.51771 0.25521 0.51668 0.25512 0.51283 0.23971 0.52051 0.26335 0.51710 0.25717 0.9672 -2.6863 1.3924 3.1766 -74.7833 -125.0083 -127.3024 9.3191 -7.7465 3.6174 34.2480 -15.9770 -18.2710 9.3191 -7.7465 3.6174 2.0092 36.0239 -97.0920 63.5317 -35.1716 -15.8455 51.3455 9.7336 -15.6496 11.6813 -8049.0913 -1524.8890 -524.8824 205.4701 -163.3199 48.0008 95.7817 57.5749 94.1489 -1792.5759 -1745.4650 -341.8087 6.3041 30.3793 33.7595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2223999999998 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916264 0.000000 6.624057 2.887958 0.000000 5.325058 2.894847 4.956112 0.000000 2.811369 9.505370 8.654960 8.131633 0.000000 2.681414 6.572397 5.176297 6.142386 3.586487 0.000000 2.697604 7.906059 6.562826 7.202103 2.393715 1.393963 0.000000 2.921687 4.263439 3.726428 3.712472 5.274335 2.480973 3.704676 0.000000 5.551439 1.413805 2.470120 2.488597 8.100902 5.183940 6.503792 2.850422 0.000000 5.368518 2.478305 1.414876 3.766442 7.611304 4.329122 5.714604 2.447494 1.427116 0.000000 4.626853 2.453966 3.756440 1.406023 7.349879 4.940481 6.111617 2.461070 1.423531 2.453595 0.000000 4.230621 3.760762 2.417622 4.240823 6.273446 2.926009 4.313794 1.422971 2.464483 1.403814 2.838095 0.000000 3.221005 3.743049 4.231302 2.398196 5.940487 3.756068 4.812908 1.417935 2.454987 2.817051 1.411542 2.451028 0.000000 1.869505 5.726668 4.904759 4.912407 3.842782 1.329559 2.305074 1.463847 4.313954 3.777047 3.809361 2.488239 2.516589 0.000000 1.839925 8.187044 7.288230 6.995933 1.369002 2.280954 1.347412 3.935175 6.777395 6.245934 6.107685 4.904585 4.712665 2.487197 0.000000 4.201848 10.618692 9.449731 9.470103 1.480287 4.274181 2.889865 6.356705 9.206568 8.550035 8.590865 7.161849 7.198239 4.892883 2.485791 0.000000 4.926716 11.030805 9.734039 10.024381 2.524203 4.712798 3.405808 6.853061 9.643326 8.924197 9.113465 7.546921 7.760390 5.434787 3.260414 1.543197 0.000000 7.690636 1.486170 3.117500 3.859078 10.193730 7.176920 8.512967 5.026781 2.431154 3.109281 3.478162 4.380706 4.652784 6.436420 8.870419 11.248871 11.472316 0.000000 7.575928 3.095879 1.481542 5.452163 9.626855 6.183512 7.553038 4.710131 3.096683 2.439785 4.409107 3.492545 5.061133 5.904818 8.272524 10.418718 10.840915 3.569336 0.000000 6.498149 2.969775 5.425765 1.480069 9.284567 7.243176 8.335683 4.811058 3.085631 4.438535 2.462612 5.148282 3.582671 6.054636 8.157148 10.620394 11.284529 4.121024 5.533898 0.000000 4.572588 4.639981 2.630700 5.333562 6.172739 2.606963 3.968503 2.188092 3.450966 2.165253 3.930947 1.092886 3.445076 2.706096 4.829662 6.857547 7.164236 5.117203 3.693045 6.216823 0.000000 2.772936 4.600330 5.325887 2.564605 5.583678 4.107167 4.911205 2.199728 3.430045 3.911468 2.148707 3.456697 1.094892 2.778969 4.505392 6.952605 7.584842 5.513227 6.122041 3.765689 4.370506 0.000000 4.883244 11.506992 10.441497 10.198400 2.094530 5.272546 3.908544 7.250169 10.095123 9.501286 9.398906 8.125416 7.993014 5.795188 3.335582 1.105469 2.195359 12.196672 11.362833 11.307719 7.863949 7.646220 0.000000 4.442591 10.448571 9.065154 9.534239 2.095907 3.964529 2.613938 6.220080 9.040342 8.265571 8.550520 6.867902 7.194663 4.783598 2.648835 1.103617 2.177868 11.115992 9.947088 10.613196 6.446832 7.080522 1.788776 0.000000 2.912064 9.812061 9.235879 8.160835 1.018380 4.343701 3.293218 5.685749 8.432514 8.100467 7.537258 6.824207 6.132884 4.339115 2.064998 2.166455 3.095964 10.526598 10.206440 9.309979 6.857946 5.602887 2.364451 2.963516 0.000000 4.663413 10.279435 8.864416 9.480466 2.794489 4.032091 2.873291 6.199150 8.914964 8.127691 8.496325 6.768325 7.198129 4.848698 3.050701 2.181703 1.102856 10.634186 10.022365 10.767839 6.329469 7.148143 3.104093 2.510051 3.515421 0.000000 5.100383 11.362907 10.275803 10.159425 2.814073 5.335554 4.100201 7.243961 9.993061 9.391161 9.361006 8.051545 8.008457 5.861943 3.679761 2.202498 1.104976 11.762449 11.441739 11.468208 7.777308 7.722177 2.561779 3.106493 3.046757 1.796036 0.000000 5.965552 11.938039 10.469662 11.051958 3.468221 5.505322 4.196319 7.773654 10.553318 9.750028 10.094181 8.363719 8.753110 6.359419 4.228628 2.184184 1.105466 12.360550 11.548245 12.294116 7.878988 8.624502 2.533556 2.515108 4.041754 1.789037 1.790846 0.000000 7.768970 2.138305 2.442375 4.632054 10.094955 6.880221 8.236007 4.988221 2.711933 2.844947 3.956814 4.086482 4.927863 6.327298 8.749759 11.037920 11.185588 1.104264 3.051801 5.014147 4.622026 5.893029 12.031452 10.839197 10.523694 10.289028 11.540064 12.012538 0.000000 7.423642 2.132608 3.785635 3.623112 9.946798 7.148804 8.416426 4.992255 2.726788 3.510093 3.411922 4.572036 4.502544 6.333744 8.668721 11.042648 11.186904 1.105306 4.501593 4.150380 5.362319 5.240459 11.982295 11.015137 10.211825 10.357022 11.379904 12.111561 1.812712 0.000000 8.706644 2.070875 3.909966 4.470240 11.252120 8.237805 9.582423 6.054609 3.326841 4.068968 4.321945 5.399330 5.596206 7.485029 9.930286 12.323133 12.568422 1.100689 4.028021 4.415687 6.118324 6.408595 13.260581 12.178725 11.566815 11.733524 12.856816 13.456928 1.813298 1.808854 0.000000 7.861178 2.419080 2.141865 4.950197 10.119458 6.806909 8.184233 5.009214 2.839478 2.730067 4.137592 3.986745 5.050021 6.332460 8.766934 11.023491 11.496257 3.045357 1.104917 4.802182 4.432337 6.054707 11.937447 10.614750 10.613362 10.709191 12.035153 12.263874 2.829364 4.066833 3.307814 0.000000 7.325871 3.762909 2.130879 5.715273 9.245757 5.871780 7.186847 4.614392 3.504811 2.743761 4.617079 3.469027 5.071295 5.672159 7.924910 9.993222 10.534205 4.502410 1.106456 5.755141 3.561615 6.086328 10.893102 9.445151 9.852244 9.778018 11.200109 11.206046 4.075862 5.384004 4.993055 1.811711 0.000000 8.493854 3.892800 2.065962 6.444408 10.418760 6.893643 8.245515 5.627187 4.055914 3.331284 5.420466 4.314623 6.069353 6.754708 9.068138 11.119194 11.455893 4.032758 1.100583 6.512411 4.323054 7.146377 12.092472 10.604525 11.050737 10.588352 12.089340 12.104772 3.319715 4.999743 4.347442 1.812813 1.806392 0.000000 6.334897 3.520568 5.619278 2.130539 9.045205 7.101634 8.146678 4.793953 3.432241 4.607869 2.773595 5.184030 3.642370 5.941273 7.951255 10.366520 11.163702 4.859989 5.572154 1.107251 6.206904 3.768455 10.999513 10.299581 9.076770 10.711026 11.405500 12.149164 5.639028 5.032720 5.179967 4.890151 5.581449 6.603152 0.000000 7.200606 2.262002 4.954907 2.137842 9.964363 7.599800 8.794274 5.143025 2.851683 4.211624 2.766272 5.181031 4.090936 6.505948 8.765599 11.242977 11.849123 3.375055 4.911731 1.102118 6.204054 4.509148 11.990553 11.169964 10.073710 11.255856 12.084659 12.830622 4.304817 3.600157 3.493936 4.053403 5.265307 5.804856 1.811978 0.000000 7.061046 3.850729 6.445525 2.059476 9.856388 8.083162 9.104141 5.673980 4.071195 5.456000 3.337733 6.128434 4.349062 6.839303 8.803967 11.243690 11.900117 4.800765 6.579567 1.100605 7.211773 4.318795 11.882717 11.319542 9.780744 11.426222 11.998599 12.939923 5.785607 4.671473 4.973760 5.802798 6.839934 7.526624 1.806478 1.813486 0.000000 0.6792311 0.1279496 0.1123181 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10233 LenP2D= 31756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.96D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1291.92344631906 -1291.83168623748 0.091760081579 -1292.03749892739 -0.205812689910 -1291.63417553732 0.403323390068 -1292.21776271406 -0.583587176731 -1292.23977960925 -0.022016895193 -1292.24507881893 -0.005299209679 -1292.24555329556 -0.000474476632 -1292.24558119798 -0.000027902418 -1292.24558823514 -0.000007037162 -1292.24558647894 0.000001756198 -1292.24558631681 0.000000162129 -1292.24558671843 -0.000000401621 -1292.24558689904 -0.000000180610 -1292.24558696607 -0.000000067026 -1292.24558696848 -0.000000002411 -1292.24558696859 -0.000000000111 -1292.24558696861 -0.000000000020 -1292.24558696862 -0.000000000008 -1292.24558697 19 1.288061948914e+03 -6.352379610802e+03 2.112951918996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80534427e-01 -1.05688647e+00 5.47806513e-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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000476404 -0.032065287 0.027438178 0.008200504 0.002724077 0.005364806 0.004611288 0.003742465 -0.009975027 0.001655924 -0.009988013 0.000620723 -0.007878820 0.006046782 -0.014842617 0.032912273 0.014909427 -0.014758591 -0.049281248 0.002807049 0.003497326 -0.011157152 0.002973570 -0.002676164 -0.009975803 -0.001649571 0.006087093 -0.017096096 -0.000011259 -0.004560355 -0.019308004 0.003437951 0.002124415 -0.000023469 0.003526542 -0.003178544 0.003916250 0.001823640 0.000258336 0.003989576 0.001880757 -0.002952404 0.008688669 0.007205528 -0.001610310 -0.001412704 0.011304743 0.010518088 0.000404011 0.000153088 -0.010041626 0.009475997 0.002205771 0.005099844 0.005436630 0.009167214 -0.004081453 -0.001250876 -0.011939178 0.007175250 0.000233927 0.000331226 0.000192031 -0.000991853 -0.002319676 0.000307529 0.002871273 -0.000548097 -0.003450807 0.001367629 -0.010188549 0.003354316 0.001208845 -0.000070606 0.003815195 0.003253824 0.000742985 -0.000164533 -0.001981639 -0.006722548 0.003458608 -0.004777900 0.002899647 -0.000878805 0.000378153 0.004570794 -0.004881300 -0.000954312 -0.004990114 -0.007828515 0.006639623 0.000683222 -0.007589685 0.003768491 -0.001288476 0.002991671 0.000569084 0.002685829 0.008424798 0.006535541 0.004033207 0.005458010 0.004397157 -0.001729082 0.001400788 0.007777503 -0.002219447 -0.003968447 0.007321299 -0.004125611 -0.000147824 0.049281248 0.009128415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1292.26873110266 -1292.26875993092 -0.000028828265 -1292.26875889322 0.000001037704 -1292.26876028234 -0.000001389124 -1292.26876034355 -0.000000061209 -1292.26876037831 -0.000000034755 -1292.26876038108 -0.000000002772 -1292.26876038131 -0.000000000232 -1292.26876038140 -0.000000000091 -1292.26876038137 0.000000000030 -1292.26876038 10 1.287028505864e+03 -6.305096640148e+03 2.090127392196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -88.119257 -18.788139 -18.780530 -18.780039 -14.043710 -14.028401 -14.017976 -10.000850 -9.965828 -9.965435 -9.963269 -9.962988 -9.944714 -9.942959 -9.939514 -9.935397 -9.931228 -9.908247 -9.903261 -9.889360 -7.720436 -5.741931 -5.738723 -5.731424 -0.970658 -0.953022 -0.945795 -0.942464 -0.877098 -0.787398 -0.747326 -0.728961 -0.688670 -0.686012 -0.680865 -0.644692 -0.619224 -0.617499 -0.585917 -0.578334 -0.548474 -0.538741 -0.501761 -0.481950 -0.470228 -0.457123 -0.454297 -0.432331 -0.424226 -0.416812 -0.404181 -0.401920 -0.396621 -0.395465 -0.392003 -0.384512 -0.380487 -0.374526 -0.368887 -0.365354 -0.357072 -0.339710 -0.336508 -0.331022 -0.313294 -0.305573 -0.302308 -0.299049 -0.276908 -0.257842 -0.251750 -0.250762 -0.238606 -0.222030 -0.210975 -0.210067 -0.197892 -0.180665 -0.077805 -0.034771 -0.033943 -0.016838 0.011338 0.023945 0.031332 0.052632 0.058045 0.059361 0.092193 0.096062 0.105027 0.112583 0.117038 0.122854 0.132694 0.139553 0.147815 0.153174 0.156820 0.159591 0.162281 0.166955 0.171066 0.172057 0.174644 0.180189 0.184043 0.190177 0.191622 0.197764 0.201189 0.206010 0.223285 0.230582 0.234927 0.242612 0.247304 0.256894 0.262531 0.267214 0.271377 0.273587 0.277136 0.284569 0.291544 0.294991 0.301869 0.312166 0.316598 0.320828 0.329844 0.338731 0.340747 0.345771 0.357025 0.364383 0.369742 0.370646 0.384338 0.396765 0.408875 0.417798 0.421801 0.433874 0.442102 0.442774 0.459499 0.467760 0.473272 0.485468 0.493802 0.503495 0.527720 0.542250 0.546404 0.559089 0.564278 0.578685 0.587585 0.596149 0.605234 0.612928 0.615700 0.623438 0.644850 0.652104 0.658035 0.675972 0.710438 0.737229 0.749959 0.774390 0.795456 0.824919 0.835526 0.843253 0.854675 0.862710 0.874329 0.881825 0.889159 0.904331 0.907860 0.928562 0.932305 0.944796 0.958201 0.973529 0.988645 1.004813 1.024966 1.055135 1.063865 1.073933 1.078093 1.084801 1.096050 1.099792 1.114902 1.118919 1.127914 1.131624 1.142167 1.151187 1.168953 1.172048 1.183141 1.184504 1.207322 1.281482 1.336670 1.376150 1.410556 1.465928 1.558390 1.709944 1.744768 1.771051 5.092140 5.125798 5.228824 7.487971 22.282226 22.423969 22.512812 22.514450 22.522813 22.528889 22.534032 22.581215 22.619891 22.633940 22.693312 22.716923 22.794659 31.461482 31.487143 31.565280 41.540631 41.558088 41.574250 191.757231 121.095853 29.117565 29.117503 29.117329 22.046363 22.046434 22.047320 15.955861 15.955594 15.952926 15.955254 15.955091 15.959725 15.958495 15.958546 15.958466 15.954155 15.953083 15.952896 15.957151 18.392643 17.455203 17.459412 17.471345 2.410010 2.534906 1.920491 2.649363 1.934496 1.640468 1.960009 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74108 1.22728 0.97880 1.00624 1.08805 0.85775 1.79091 1.79674 1.80704 0.21159 0.21067 0.20961 0.60697 0.68219 0.80725 0.34271 0.56953 0.87391 1.13232 0.85943 0.93747 0.92191 1.01573 1.35870 1.05361 0.25933 0.47021 0.29885 1.13234 0.85941 0.94088 0.91811 1.17862 1.10870 1.13706 0.33108 0.31299 0.38539 1.13232 0.85942 0.94219 0.90700 1.15033 1.08259 1.19530 0.30546 0.32014 0.39517 1.15908 0.83126 0.81725 0.71170 0.93999 0.98445 1.19973 0.06522 0.15271 0.46744 1.15994 0.83006 0.90089 0.78671 0.86912 1.09015 0.89548 0.02561 0.22999 0.27814 1.15993 0.83015 0.89828 0.77063 0.90304 1.00884 0.95264 0.07637 0.18191 0.30909 1.17432 0.81389 0.75368 0.42290 0.88497 0.92732 0.80521 -0.20769 -0.37254 0.17803 1.17437 0.81391 0.75835 0.35837 0.75652 0.93236 0.86322 -0.00545 0.09856 0.22232 1.17442 0.81386 0.76375 0.35549 0.91616 0.80310 0.82066 -0.12767 -0.03150 0.20692 1.17442 0.81387 0.76555 0.35463 0.92185 0.78751 0.82902 -0.11193 -0.00295 0.20232 1.17432 0.81395 0.74630 0.60255 0.90914 0.93837 0.78490 0.18730 0.19313 0.22633 1.17431 0.81396 0.74468 0.59628 0.90797 0.92709 0.79925 0.18554 0.14789 0.24776 1.17454 0.81374 0.76195 0.67337 0.92240 0.78086 0.83199 -0.09634 0.20156 0.27524 1.17456 0.81411 0.78412 0.40805 0.86310 0.84325 0.81880 0.03634 0.14721 0.23707 1.17434 0.81430 0.73632 0.62556 0.82910 0.88315 0.91206 0.11659 0.15706 0.10457 1.17425 0.81439 0.72715 0.67509 0.92946 0.92070 0.85891 0.22828 0.20400 0.11993 1.17438 0.81430 0.74723 0.69806 0.93608 0.97727 0.70933 0.18965 0.19811 0.07965 1.17438 0.81431 0.74680 0.69535 0.85519 0.93895 0.83177 0.14933 0.17979 0.14116 1.17438 0.81431 0.74813 0.69297 0.80987 0.97761 0.83918 0.12392 0.20633 0.13758 0.50640 0.19511 0.51016 0.23368 0.51522 0.27548 0.51010 0.23497 0.49430 0.18977 0.50748 0.23142 0.51029 0.28521 0.50886 0.27440 0.50911 0.23241 0.51218 0.25487 0.51425 0.25890 0.50974 0.24106 0.51254 0.26253 0.51401 0.25553 0.51279 0.27276 0.50800 0.22975 0.51415 0.25679 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 S O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.191672 -0.307570 -0.304571 -0.289902 -0.328835 -0.066089 -0.090880 0.619894 0.027471 0.304800 0.265705 -0.576290 -0.544738 -0.339315 -0.126609 -0.353040 -0.652154 -0.524067 -0.527020 -0.524266 0.298484 0.256163 0.209303 0.254933 0.315929 0.261101 0.204500 0.216744 0.258477 0.232950 0.226848 0.249202 0.224931 0.230466 0.214450 0.262253 0.229068 0.00000 -1.04009720e-01 -8.42405953e-01 5.39026572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2644 -2.1412 1.3701 2.5557 -77.5416 -125.6400 -123.3624 13.9318 -2.3602 -1.0438 31.3064 -16.7920 -14.5144 13.9318 -2.3602 -1.0438 -30.8944 89.2846 -73.7020 50.3761 -21.3566 -6.5412 58.3729 22.4239 -1.7979 4.5655 -8079.9752 -1687.7022 -527.3894 276.3062 -143.9955 88.3447 155.7012 96.9898 176.7788 -1782.5500 -1718.0202 -359.7492 1.2801 83.3617 -24.0038 0 -1292.2687604 4.726E-9 2.558E-5 23.2755308,-12.4844454,-10.7910855,10.3579683,-1.7547775,-0.7760097 C01 [X(C13H17N3O3S1)] -0.1040097 -0.842406 0.5390266 @ 0.000024580 -0.000015213 0.000014318 0.000036284 0.000017705 0.000009673 -0.000030443 0.000007296 -0.000001066 0.000008623 -0.000010316 0.000040631 -0.000009997 -0.000044307 -0.000064761 0.000070421 -0.000021756 0.000005391 -0.000046503 -0.000073639 0.000047830 0.000017490 0.000003946 -0.000009889 -0.000059770 0.000006820 0.000005195 0.000052197 -0.000034266 0.000001580 0.000026820 -0.000008099 -0.000009640 0.000005142 0.000008680 0.000004083 -0.000003122 -0.000023183 -0.000011661 -0.000061935 0.000021948 -0.000019479 -0.000010807 0.000129281 -0.000039725 0.000025458 -0.000013733 0.000024243 -0.000010930 0.000001849 -0.000003444 -0.000025332 -0.000023367 -0.000004364 0.000025811 -0.000009426 0.000028851 -0.000042568 0.000041726 -0.000010000 -0.000004890 -0.000002817 0.000001494 -0.000003566 0.000002226 -0.000000571 0.000000925 0.000006616 -0.000007607 -0.000011884 0.000013493 0.000004115 0.000006881 0.000014985 0.000051557 0.000003648 0.000005636 0.000000223 0.000003918 0.000004967 0.000002400 0.000006570 0.000008501 -0.000003109 0.000002807 0.000005398 0.000002274 0.000002931 -0.000001791 0.000002738 0.000002676 0.000003799 -0.000004523 -0.000005216 0.000002391 -0.000006119 -0.000001298 0.000000718 -0.000013580 0.000003147 -0.000001221 -0.000007621 0.000000339 -0.000010892 -0.000010123 0.000007397 -0.000005827 -0.000004280 -0.000005802 -0.000008129 -0.000015034 278.2223999999998 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000215248 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2223999999998 0 1 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13797.inp" -scrdir="/scratch/" chk=000215248-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215248 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000047 0.087869 0.027443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.6719970283 242 560 242 78 78 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 37 37 37 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 0 278.2223999999998 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916264 0.000000 6.624057 2.887958 0.000000 5.325057 2.894847 4.956111 0.000000 2.811369 9.505371 8.654960 8.131633 0.000000 2.681414 6.572397 5.176297 6.142386 3.586487 0.000000 2.697604 7.906060 6.562826 7.202103 2.393714 1.393963 0.000000 2.921687 4.263438 3.726428 3.712472 5.274336 2.480973 3.704677 0.000000 5.551439 1.413805 2.470120 2.488596 8.100902 5.183940 6.503793 2.850422 0.000000 5.368517 2.478305 1.414877 3.766442 7.611303 4.329122 5.714604 2.447493 1.427117 0.000000 4.626853 2.453966 3.756440 1.406023 7.349878 4.940480 6.111617 2.461070 1.423531 2.453595 0.000000 4.230621 3.760762 2.417622 4.240823 6.273446 2.926010 4.313795 1.422971 2.464483 1.403814 2.838095 0.000000 3.221005 3.743049 4.231301 2.398196 5.940487 3.756068 4.812908 1.417934 2.454987 2.817050 1.411542 2.451027 0.000000 1.869505 5.726668 4.904758 4.912407 3.842782 1.329558 2.305074 1.463847 4.313955 3.777046 3.809360 2.488239 2.516589 0.000000 1.839925 8.187044 7.288230 6.995932 1.369002 2.280954 1.347412 3.935175 6.777395 6.245933 6.107684 4.904585 4.712664 2.487197 0.000000 4.201848 10.618693 9.449732 9.470104 1.480287 4.274181 2.889866 6.356706 9.206569 8.550035 8.590866 7.161849 7.198239 4.892883 2.485792 0.000000 4.926716 11.030805 9.734038 10.024380 2.524203 4.712798 3.405808 6.853061 9.643326 8.924196 9.113465 7.546921 7.760389 5.434787 3.260414 1.543197 0.000000 7.690636 1.486170 3.117500 3.859077 10.193729 7.176920 8.512967 5.026781 2.431153 3.109281 3.478162 4.380706 4.652784 6.436419 8.870418 11.248872 11.472316 0.000000 7.575928 3.095880 1.481542 5.452164 9.626855 6.183513 7.553039 4.710131 3.096684 2.439786 4.409108 3.492545 5.061133 5.904818 8.272524 10.418719 10.840915 3.569336 0.000000 6.498149 2.969775 5.425765 1.480069 9.284568 7.243176 8.335683 4.811058 3.085631 4.438535 2.462612 5.148282 3.582672 6.054636 8.157148 10.620395 11.284529 4.121024 5.533898 0.000000 4.572588 4.639982 2.630700 5.333561 6.172738 2.606963 3.968503 2.188092 3.450967 2.165253 3.930947 1.092886 3.445076 2.706096 4.829661 6.857547 7.164235 5.117203 3.693045 6.216824 0.000000 2.772935 4.600330 5.325887 2.564605 5.583678 4.107166 4.911205 2.199727 3.430045 3.911467 2.148706 3.456696 1.094891 2.778969 4.505392 6.952606 7.584841 5.513227 6.122041 3.765690 4.370506 0.000000 4.883245 11.506992 10.441497 10.198400 2.094530 5.272546 3.908544 7.250170 10.095123 9.501285 9.398906 8.125416 7.993014 5.795188 3.335583 1.105469 2.195359 12.196672 11.362833 11.307719 7.863949 7.646220 0.000000 4.442591 10.448572 9.065154 9.534240 2.095907 3.964529 2.613938 6.220080 9.040342 8.265571 8.550520 6.867903 7.194663 4.783598 2.648835 1.103617 2.177867 11.115992 9.947088 10.613197 6.446833 7.080523 1.788775 0.000000 2.912064 9.812061 9.235879 8.160835 1.018381 4.343701 3.293218 5.685749 8.432514 8.100466 7.537257 6.824207 6.132884 4.339115 2.064998 2.166455 3.095964 10.526598 10.206440 9.309979 6.857946 5.602886 2.364451 2.963516 0.000000 4.663414 10.279435 8.864415 9.480465 2.794489 4.032092 2.873291 6.199150 8.914965 8.127691 8.496325 6.768325 7.198129 4.848699 3.050701 2.181703 1.102855 10.634186 10.022365 10.767839 6.329469 7.148143 3.104093 2.510051 3.515421 0.000000 5.100383 11.362908 10.275803 10.159425 2.814072 5.335555 4.100201 7.243961 9.993062 9.391161 9.361006 8.051545 8.008457 5.861943 3.679761 2.202498 1.104976 11.762449 11.441740 11.468208 7.777308 7.722177 2.561779 3.106493 3.046757 1.796036 0.000000 5.965552 11.938039 10.469661 11.051958 3.468221 5.505322 4.196319 7.773655 10.553318 9.750027 10.094181 8.363719 8.753110 6.359419 4.228628 2.184184 1.105467 12.360550 11.548245 12.294116 7.878988 8.624502 2.533557 2.515108 4.041755 1.789037 1.790847 0.000000 7.768969 2.138305 2.442375 4.632053 10.094954 6.880221 8.236007 4.988220 2.711932 2.844947 3.956814 4.086481 4.927862 6.327298 8.749758 11.037920 11.185587 1.104264 3.051801 5.014147 4.622026 5.893028 12.031452 10.839196 10.523694 10.289027 11.540064 12.012538 0.000000 7.423643 2.132608 3.785635 3.623112 9.946799 7.148804 8.416427 4.992255 2.726788 3.510093 3.411922 4.572036 4.502545 6.333744 8.668721 11.042649 11.186904 1.105306 4.501593 4.150380 5.362319 5.240459 11.982295 11.015138 10.211826 10.357022 11.379904 12.111561 1.812711 0.000000 8.706643 2.070875 3.909966 4.470240 11.252119 8.237805 9.582423 6.054608 3.326841 4.068968 4.321945 5.399330 5.596206 7.485028 9.930285 12.323133 12.568422 1.100689 4.028021 4.415687 6.118323 6.408595 13.260581 12.178725 11.566814 11.733523 12.856816 13.456927 1.813297 1.808853 0.000000 7.861178 2.419081 2.141865 4.950197 10.119458 6.806909 8.184233 5.009214 2.839478 2.730068 4.137593 3.986745 5.050021 6.332460 8.766934 11.023491 11.496256 3.045357 1.104917 4.802183 4.432337 6.054707 11.937446 10.614750 10.613362 10.709191 12.035153 12.263874 2.829365 4.066833 3.307814 0.000000 7.325870 3.762909 2.130879 5.715273 9.245756 5.871779 7.186846 4.614391 3.504811 2.743760 4.617079 3.469026 5.071294 5.672158 7.924910 9.993222 10.534204 4.502410 1.106456 5.755141 3.561615 6.086327 10.893101 9.445151 9.852243 9.778017 11.200108 11.206046 4.075861 5.384003 4.993054 1.811711 0.000000 8.493853 3.892801 2.065962 6.444408 10.418760 6.893643 8.245515 5.627187 4.055914 3.331285 5.420466 4.314623 6.069353 6.754707 9.068138 11.119194 11.455892 4.032758 1.100582 6.512411 4.323054 7.146376 12.092472 10.604525 11.050737 10.588352 12.089340 12.104772 3.319715 4.999742 4.347442 1.812813 1.806392 0.000000 6.334896 3.520568 5.619279 2.130539 9.045205 7.101634 8.146678 4.793953 3.432241 4.607868 2.773595 5.184030 3.642370 5.941273 7.951255 10.366520 11.163701 4.859988 5.572154 1.107251 6.206905 3.768455 10.999513 10.299581 9.076770 10.711026 11.405500 12.149164 5.639027 5.032719 5.179967 4.890152 5.581448 6.603152 0.000000 7.200606 2.262001 4.954907 2.137843 9.964364 7.599800 8.794274 5.143024 2.851682 4.211623 2.766273 5.181030 4.090936 6.505948 8.765599 11.242977 11.849123 3.375054 4.911731 1.102118 6.204054 4.509148 11.990553 11.169964 10.073710 11.255857 12.084660 12.830623 4.304817 3.600157 3.493936 4.053403 5.265307 5.804855 1.811978 0.000000 7.061046 3.850728 6.445525 2.059477 9.856388 8.083161 9.104141 5.673980 4.071194 5.455999 3.337733 6.128433 4.349063 6.839303 8.803966 11.243690 11.900117 4.800765 6.579567 1.100605 7.211773 4.318795 11.882717 11.319542 9.780744 11.426222 11.998600 12.939924 5.785606 4.671473 4.973760 5.802798 6.839934 7.526624 1.806477 1.813486 0.000000 C13H17N3O3S 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 0 278.2223999999998 AuxInfo=1/0/N:17,19,20,18,16,12,13,8,10,11,9,14,15,5,6,7,3,4,2,1/E:(2,3)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:37SOOONN2N2C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s8s10;s8s11;s1s6s8;s1s5s7;s5;s16;s2;s3;s4;s12;s13;s16;s16;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6792311 0.1279496 0.1123181 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10233 LenP2D= 31756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.96D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1291.96251471128 -1291.83175599373 0.130758717551 -1292.04851120930 -0.216755215576 -1291.64457325018 0.403937959122 -1292.24607542025 -0.601502170071 -1292.26324738039 -0.017171960137 -1292.26813178778 -0.004884407390 -1292.26850922214 -0.000377434366 -1292.26854523949 -0.000036017346 -1292.26855358563 -0.000008346136 -1292.26866341560 -0.000109829975 -1292.26866289089 0.000000524710 -1292.26866374149 -0.000000850596 -1292.26866387038 -0.000000128890 -1292.26866399927 -0.000000128891 -1292.26866400347 -0.000000004206 -1292.26866400359 -0.000000000113 -1292.26866400360 -0.000000000017 -1292.26866400357 0.000000000035 -1292.26866400 19 1.287028976217e+03 -6.305097652036e+03 2.090128014787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468323. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 9.46D+02 2.57D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 3.14D+02 2.68D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.58D+00 1.04D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.26D-03 3.88D-03. 76 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.84D-07 3.41D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.61D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.97D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.841 0.062 193.738 5.932 2.296 107.926 611.935 18.150 439.087 19.398 11.278 167.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.300S 2017-11-24T04:45:13.000+01:00 -88.11924 -18.78813 -18.78051 -18.78003 -14.04370 -14.02840 -14.01797 -10.00083 -9.96582 -9.96543 -9.96326 -9.96298 -9.94471 -9.94295 -9.93951 -9.93540 -9.93123 -9.90825 -9.90326 -9.88936 -7.72042 -5.74191 -5.73871 -5.73141 -0.97065 -0.95302 -0.94579 -0.94246 -0.87709 -0.78739 -0.74732 -0.72896 -0.68867 -0.68601 -0.68086 -0.64469 -0.61922 -0.61750 -0.58592 -0.57833 -0.54847 -0.53874 -0.50176 -0.48194 -0.47022 -0.45712 -0.45429 -0.43233 -0.42422 -0.41681 -0.40418 -0.40192 -0.39662 -0.39546 -0.39200 -0.38451 -0.38049 -0.37452 -0.36889 -0.36535 -0.35707 -0.33971 -0.33651 -0.33102 -0.31329 -0.30557 -0.30231 -0.29905 -0.27691 -0.25784 -0.25175 -0.25076 -0.23860 -0.22202 -0.21097 -0.21006 -0.19789 -0.18066 -0.07780 -0.03477 -0.03394 -0.01683 0.01135 0.02395 0.03135 0.05264 0.05805 0.05936 0.09220 0.09606 0.10503 0.11259 0.11704 0.12286 0.13270 0.13955 0.14781 0.15318 0.15683 0.15959 0.16229 0.16696 0.17106 0.17206 0.17465 0.18019 0.18404 0.19017 0.19165 0.19777 0.20120 0.20602 0.22328 0.23057 0.23496 0.24264 0.24731 0.25689 0.26255 0.26721 0.27139 0.27361 0.27713 0.28459 0.29155 0.29501 0.30188 0.31217 0.31663 0.32084 0.32988 0.33875 0.34076 0.34578 0.35707 0.36439 0.36976 0.37064 0.38435 0.39683 0.40891 0.41781 0.42180 0.43389 0.44212 0.44281 0.45948 0.46777 0.47328 0.48549 0.49380 0.50351 0.52774 0.54229 0.54643 0.55914 0.56428 0.57873 0.58759 0.59617 0.60524 0.61293 0.61571 0.62348 0.64485 0.65211 0.65804 0.67602 0.71043 0.73723 0.74999 0.77437 0.79546 0.82493 0.83552 0.84324 0.85467 0.86269 0.87432 0.88182 0.88916 0.90433 0.90786 0.92856 0.93230 0.94481 0.95821 0.97353 0.98864 1.00482 1.02498 1.05513 1.06388 1.07394 1.07810 1.08482 1.09605 1.09980 1.11496 1.11887 1.12787 1.13162 1.14215 1.15121 1.16900 1.17206 1.18318 1.18451 1.20733 1.28150 1.33671 1.37616 1.41055 1.46594 1.55839 1.70995 1.74480 1.77104 5.09216 5.12581 5.22882 7.48797 22.28223 22.42398 22.51281 22.51446 22.52282 22.52889 22.53404 22.58122 22.61989 22.63395 22.69332 22.71693 22.79466 31.46148 31.48715 31.56528 41.54065 41.55809 41.57427 191.75725 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 S O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.191537 -0.307725 -0.304541 -0.289943 -0.328824 -0.066121 -0.090910 0.619682 0.027985 0.304660 0.265637 -0.576110 -0.544752 -0.339217 -0.126487 -0.353035 -0.652176 -0.523971 -0.527072 -0.524375 0.298489 0.256184 0.209293 0.254938 0.315921 0.261105 0.204506 0.216751 0.258442 0.232882 0.226831 0.249176 0.224929 0.230475 0.214467 0.262282 0.229084 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 S O O O N N N C C C C C C C C C C C C C 0.191537 -0.307725 -0.304541 -0.289943 -0.012903 -0.066121 -0.090910 0.619682 0.027985 0.304660 0.265637 -0.277621 -0.288568 -0.339217 -0.126487 0.111196 0.030186 0.194184 0.177507 0.181458 0.00000 -1.05798846e-01 9.48976813e-01 -3.15522600e-01 3.59841486e+02 6.18249870e-02 1.93738446e+02 5.93224645e+00 2.29621171e+00 1.07925845e+02 -10.9833 -6.6296 -2.3176 -0.0007 -0.0005 0.0021 23.7278 31.4983 47.1181 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 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 23.6590 31.4835 47.1026 60.3125 62.2198 77.7527 81.6820 91.6346 94.9284 132.4812 148.4235 159.1761 162.0268 170.0723 193.7785 205.4004 217.7682 246.7446 251.3941 279.3146 311.1755 315.8829 334.7837 351.7066 368.1197 380.4181 433.7765 455.6608 484.7511 514.2517 551.1448 553.6818 586.4201 597.0383 625.4219 656.0918 664.0083 681.0767 724.7965 768.8003 800.7014 814.7746 864.6942 878.3166 887.1530 917.5070 932.3753 939.7299 1012.3712 1022.8412 1038.4026 1054.1629 1087.9346 1110.0621 1111.6647 1112.0262 1113.8130 1143.5187 1151.0296 1157.0956 1160.7146 1174.1162 1204.9997 1219.7257 1292.7523 1297.2184 1351.1582 1353.4457 1387.2751 1395.7003 1411.0544 1430.7411 1433.0859 1442.7355 1452.1409 1456.7051 1457.5501 1458.5942 1460.4664 1471.8317 1476.3057 1483.8411 1485.7284 1485.9761 1494.9373 1545.1884 1560.0187 1604.5583 2971.4990 2974.0778 2980.5493 2987.6462 3012.7269 3068.2230 3071.0513 3080.7755 3082.2055 3086.6620 3106.7521 3121.4677 3123.3938 3126.5188 3153.5673 3180.5468 3593.9217 4.7675 4.0590 3.6777 3.2939 3.4030 3.0623 3.2264 3.0944 3.4783 2.2069 1.5566 1.1461 1.1525 2.2891 4.7047 2.7597 5.8348 2.9038 1.7720 5.4185 3.6047 3.6923 6.1638 5.8225 5.8052 1.4489 5.5035 3.6843 6.6610 5.8634 9.2088 7.6060 11.2363 6.4596 5.2735 5.7083 4.1493 3.7148 4.3013 3.9000 2.8680 2.0661 3.5723 2.1633 2.4647 1.6256 7.4064 9.0242 5.4506 4.5165 6.1840 3.0839 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