Gaussian 09 GINC-KIMIK2067 CBGUSER 000289293 EM64L-G09RevD.01 13-Apr-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 228.18029999999987 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23107.inp" -scrdir="/scratch/" chk=000289293.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 000289293 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 8 9 6 10 7 10 7 8 17 9 18 19 20 21 22 11 23 12 13 14 24 15 25 16 26 16 27 28 1.444 1.4481 1.7715 1.7715 1.4512 1.4401 1.4512 1.4402 1.5667 1.513 1.109 1.513 1.109 1.1077 1.1178 1.1178 1.1077 1.5103 1.1084 1.4006 1.4004 1.3974 1.0914 1.3976 1.0914 1.3992 1.0888 1.399 1.0888 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 19 1 1 1 7 7 21 2 2 2 3 3 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 9 8 9 9 10 10 7 8 17 8 17 17 6 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 3 11 23 11 23 23 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.0016 110.1196 110.1105 108.3576 108.368 99.0098 109.4371 109.4382 104.4556 107.1114 106.3997 111.8805 112.9345 113.3169 104.4592 107.1201 106.3835 111.8757 112.939 113.3207 108.5218 112.1511 111.4961 112.0118 109.2498 103.346 108.5249 111.4918 112.1581 109.2521 112.0104 103.3387 105.4125 111.2629 106.8698 111.2436 106.8721 114.6351 119.8454 119.8359 120.2957 119.7514 119.6335 120.6144 119.7497 119.6507 120.5987 120.0547 119.9205 120.0248 120.0557 119.9036 120.0407 120.0926 119.9452 119.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 6 6 6 18 18 18 2 2 3 3 23 23 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 8 17 3 11 23 6 9 18 2 11 23 3 9 18 3 9 18 3 9 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -119.4078 116.318 0.9654 108.8645 -15.4098 -130.7623 -4.014 -128.2883 116.3592 119.4333 -0.9421 -116.2871 -108.8378 130.7868 15.4418 4.0325 -116.3429 128.3121 -15.8408 -134.6597 103.8524 25.818 -94.8846 139.2838 15.7688 134.588 -103.9238 -25.7879 94.9274 -139.252 0.0423 -115.4966 115.2205 115.5712 0.0323 -129.2506 -115.1509 129.3102 0.0274 116.6873 -118.9556 -5.0708 2.7896 127.1467 -118.9684 -126.2879 -1.9308 111.954 -116.7433 5.0128 118.8894 -2.8388 118.9173 -127.2062 126.244 -111.9999 1.8767 -32.1239 149.6185 -149.3335 32.4088 89.2773 -88.9804 -178.1031 2.2177 0.1465 -179.5328 178.1033 -2.2311 -0.1464 179.5192 -0.0068 179.9151 179.6692 -0.4089 0.0068 -179.9151 -179.6556 0.4225 -0.1323 179.8438 179.9459 -0.078 0.1324 -179.8438 -179.9458 0.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6979 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.72D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00128 0.00590 0.01446 0.01533 0.02087 0.02103 0.02107 0.02111 0.02114 0.02123 0.02151 0.02220 0.02380 0.03224 0.03673 0.04021 0.04379 0.04648 0.05282 0.05690 0.05829 0.05900 0.06275 0.07536 0.07716 0.07859 0.07897 0.08189 0.09456 0.09739 0.10008 0.10620 0.11576 0.12539 0.14759 0.15982 0.15999 0.16001 0.16005 0.16033 0.16789 0.18595 0.19068 0.21999 0.22020 0.23188 0.23926 0.24475 0.24884 0.27670 0.29743 0.30464 0.31438 0.31819 0.32244 0.32685 0.32744 0.32862 0.32980 0.33104 0.34520 0.34655 0.34715 0.34861 0.34951 0.34952 0.35004 0.37815 0.39322 0.41764 0.41845 0.44357 0.45754 0.45934 0.46367 0.47115 0.97356 RFO step: Lambda=-2.52277270D-08. 1 2 0.00139964 0.00000098 0.00000068 0.00000022 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 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 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 3.08089 3.09077 3.70383 3.70628 2.79447 2.77545 2.79492 2.77736 3.03842 2.86776 2.09006 2.86880 2.09002 2.07723 2.07587 2.07583 2.07726 2.88840 2.08202 2.67691 2.67678 2.67025 2.07012 2.67024 2.07018 2.67294 2.07046 2.67273 2.07042 2.07046 2.10879 1.93580 1.93557 1.89546 1.89656 1.63170 1.84620 1.84759 1.81463 1.89585 1.91747 1.99433 1.89640 1.94052 1.81481 1.89554 1.91763 1.99462 1.89662 1.94004 1.87354 1.79213 1.83532 1.99917 1.96809 1.97525 1.87329 1.83467 1.79282 1.96750 1.99962 1.97558 1.82259 1.96167 1.86318 1.96092 1.86255 1.98206 2.09665 2.09610 2.08979 2.09563 2.08157 2.10598 2.09567 2.08219 2.10531 2.09720 2.09095 2.09504 2.09723 2.09119 2.09477 2.09084 2.09597 2.09638 -1.70406 2.46574 0.39561 2.22251 0.10913 -1.96100 0.28471 -1.82867 2.38438 1.70860 -0.38993 -2.46046 -2.21720 1.96745 -0.10308 -0.28036 -2.37889 1.83376 -0.41684 -2.54714 1.60995 0.68646 -1.44379 2.65528 0.40381 2.53438 -1.62340 -0.68122 1.44953 -2.65049 0.00783 -2.05572 2.04973 2.07149 0.00794 -2.16980 -2.03371 2.18593 0.00819 1.79982 -2.50598 -0.21336 -0.21701 1.76037 -2.23019 -2.37139 -0.39402 1.89861 -1.81175 0.20018 2.49314 0.20526 2.21719 -1.77304 2.35978 -1.91148 0.38148 -0.56880 2.61143 -2.61849 0.56174 1.54865 -1.55431 -3.10898 0.03699 -0.00588 3.14008 3.10900 -0.03680 0.00590 -3.13991 0.00305 -3.13938 3.14021 -0.00222 -0.00308 3.13893 -3.14041 0.00160 -0.00021 3.13993 -3.14096 -0.00082 0.00023 -3.13992 3.14140 0.00126 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00007 -0.00007 -0.00003 0.00000 -0.00011 -0.00007 0.00017 0.00002 -0.00003 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00008 0.00002 -0.00014 0.00010 -0.00015 0.00001 0.00007 0.00001 -0.00015 0.00003 0.00004 -0.00006 -0.00004 0.00009 -0.00007 -0.00006 0.00014 0.00011 -0.00005 -0.00003 0.00010 -0.00009 -0.00004 -0.00003 0.00012 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0.00007 -0.00008 -0.00005 0.00015 -0.00012 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00007 -0.00008 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00030 0.00019 0.00023 0.00028 0.00017 0.00020 0.00034 0.00023 0.00026 -0.00118 -0.00144 -0.00137 -0.00116 -0.00142 -0.00136 -0.00106 -0.00132 -0.00126 0.00120 0.00128 0.00133 -0.00041 -0.00046 -0.00044 0.00131 0.00119 0.00130 -0.00062 -0.00067 -0.00075 -0.00153 -0.00146 -0.00148 -0.00144 -0.00136 -0.00139 -0.00153 -0.00146 -0.00149 0.00054 0.00073 0.00049 0.00047 0.00066 0.00041 0.00049 0.00068 0.00044 0.00161 0.00201 0.00182 0.00151 0.00191 0.00171 0.00150 0.00190 0.00171 0.00109 0.00106 0.00108 0.00104 0.00118 0.00114 -0.00013 -0.00015 -0.00010 -0.00012 0.00013 0.00001 0.00009 -0.00003 0.00009 0.00005 0.00011 0.00007 -0.00007 0.00001 0.00006 0.00014 -0.00006 -0.00003 -0.00003 0.00000 0.00006 0.00003 -0.00003 -0.00006 3.08078 3.09065 3.70362 3.70615 2.79439 2.77555 2.79476 2.77727 3.03845 2.86784 2.09001 2.86872 2.09005 2.07723 2.07589 2.07583 2.07731 2.88844 2.08202 2.67687 2.67683 2.67027 2.07012 2.67023 2.07019 2.67292 2.07046 2.67275 2.07042 2.07047 2.10876 1.93572 1.93568 1.89561 1.89652 1.63157 1.84627 1.84740 1.81471 1.89595 1.91741 1.99419 1.89650 1.94046 1.81476 1.89554 1.91769 1.99453 1.89663 1.94010 1.87365 1.79222 1.83537 1.99919 1.96795 1.97516 1.87326 1.83497 1.79271 1.96760 1.99950 1.97545 1.82261 1.96159 1.86332 1.96098 1.86247 1.98201 2.09680 2.09598 2.08977 2.09565 2.08153 2.10600 2.09568 2.08226 2.10523 2.09721 2.09092 2.09506 2.09723 2.09119 2.09476 2.09082 2.09598 2.09638 -1.70376 2.46593 0.39584 2.22279 0.10929 -1.96080 0.28504 -1.82845 2.38464 1.70742 -0.39137 -2.46184 -2.21836 1.96603 -0.10443 -0.28142 -2.38022 1.83250 -0.41564 -2.54586 1.61128 0.68604 -1.44425 2.65484 0.40512 2.53557 -1.62210 -0.68184 1.44886 -2.65124 0.00630 -2.05717 2.04825 2.07005 0.00658 -2.17118 -2.03524 2.18447 0.00671 1.80036 -2.50526 -0.21288 -0.21654 1.76103 -2.22978 -2.37090 -0.39334 1.89904 -1.81014 0.20219 2.49495 0.20677 2.21910 -1.77132 2.36128 -1.90958 0.38319 -0.56771 2.61249 -2.61741 0.56278 1.54983 -1.55316 -3.10911 0.03683 -0.00598 3.13996 3.10914 -0.03679 0.00599 -3.13994 0.00314 -3.13933 3.14032 -0.00215 -0.00315 3.13894 -3.14035 0.00174 -0.00028 3.13990 -3.14099 -0.00082 0.00028 -3.13989 3.14138 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.006111 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.357051e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 8 9 6 10 7 10 7 8 17 9 18 19 20 21 22 11 23 12 13 14 24 15 25 16 26 16 27 28 1.6303 1.6356 1.96 1.9613 1.4788 1.4687 1.479 1.4697 1.6079 1.5176 1.106 1.5181 1.106 1.0992 1.0985 1.0985 1.0992 1.5285 1.1018 1.4166 1.4165 1.413 1.0955 1.413 1.0955 1.4145 1.0956 1.4143 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 19 1 1 1 7 7 21 2 2 2 3 3 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 9 8 9 9 10 10 7 8 17 8 17 17 6 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 3 11 23 11 23 23 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 120.825 110.913 110.9002 108.6018 108.6647 93.4894 105.7793 105.8589 103.9709 108.6244 109.8631 114.2666 108.6557 111.1835 103.9808 108.6065 109.8721 114.2831 108.6683 111.1561 107.3459 102.6816 105.156 114.5441 112.763 113.1733 107.3317 105.1187 102.7209 112.7292 114.5697 113.1923 104.4268 112.3953 106.7525 112.3523 106.7163 113.5637 120.1291 120.0976 119.7364 120.0706 119.2654 120.6636 120.0732 119.3007 120.6256 120.1605 119.8026 120.0369 120.1623 119.8162 120.0214 119.7961 120.09 120.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 6 6 6 18 18 18 2 2 3 3 23 23 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 8 17 3 11 23 6 9 18 2 11 23 3 9 18 3 9 18 3 9 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -97.6357 141.2765 22.6669 127.3403 6.2524 -112.3572 16.3125 -104.7754 136.615 97.8956 -22.3415 -140.9741 -127.0361 112.7268 -5.9058 -16.0636 -136.3006 105.0667 -23.8834 -145.9402 92.2435 39.3311 -82.7233 152.1362 23.1368 145.2093 -93.014 -39.0309 83.0518 -151.8618 0.4484 -117.784 117.4407 118.6876 0.4552 -124.3201 -116.5228 125.2448 0.4695 103.1223 -143.5823 -12.2247 -12.4337 100.8617 -127.7807 -135.8709 -22.5755 108.7821 -103.8054 11.4694 142.8463 11.7608 127.0356 -101.5875 135.2055 -109.5198 21.8572 -32.5898 149.6239 -150.0287 32.1851 88.731 -89.0552 -178.1313 2.1192 -0.3371 179.9134 178.1328 -2.1084 0.3379 -179.9034 0.175 -179.8732 179.9209 -0.1273 -0.1766 179.8472 -179.9321 0.0917 -0.0123 179.9047 -179.964 -0.047 0.0131 -179.9039 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.18029999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619577 0.000000 3.620285 2.291326 0.000000 1.443997 4.171781 4.172823 0.000000 1.448143 4.753709 4.754143 2.491973 0.000000 2.670254 1.451164 2.386627 3.655535 3.543560 0.000000 2.670274 2.386544 1.451197 3.655639 3.543478 1.566720 0.000000 1.771507 2.384756 3.444378 2.642575 2.617494 1.512996 2.551580 0.000000 1.771475 3.443567 2.384910 2.642403 2.617637 2.551502 1.512989 2.694301 0.000000 4.278611 1.440061 1.440156 4.739809 5.484481 2.360186 2.360307 3.512669 3.512384 0.000000 5.517674 2.435588 2.435385 6.159799 6.561666 3.207142 3.207424 4.601151 4.601241 1.510262 0.000000 6.256584 2.822331 3.678393 6.939330 7.224026 3.692862 4.176820 5.006156 5.622213 2.519479 1.400560 0.000000 6.259262 3.679445 2.823229 6.941076 7.227462 4.179304 3.696358 5.624546 5.009248 2.519238 1.400419 2.429324 0.000000 7.523163 4.195289 4.811756 8.283788 8.398127 4.916645 5.289177 6.279716 6.780247 3.802890 2.420055 1.397390 2.800460 0.000000 7.525529 4.812798 4.195897 8.285402 8.401212 5.291146 4.919514 6.782117 6.282523 3.802860 2.420066 2.800443 1.397567 2.424371 0.000000 8.083664 5.019471 5.019132 8.880778 8.929309 5.599406 5.599765 7.064147 7.064557 4.302995 2.793136 2.422542 2.422548 1.399151 1.398966 0.000000 3.493891 2.060203 3.132572 4.624361 4.043115 1.108977 2.244670 2.201647 3.376124 2.949731 3.308607 3.482579 4.250183 4.520175 5.133866 5.248577 0.000000 3.493666 3.133070 2.060048 4.624309 4.042632 2.244755 1.109015 3.375921 2.201717 2.950276 3.309516 4.247569 3.487937 5.131868 4.524701 5.249637 2.431104 0.000000 2.417627 3.147039 4.407517 3.367226 2.687037 2.184571 3.358823 1.107675 3.524494 4.397978 5.294531 5.487211 6.343573 6.664970 7.384739 7.525590 2.367367 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4.374079 4.375342 4.889706 3.885917 3.892824 5.285684 4.258592 4.243998 5.281160 0.000000 6.071170 2.560952 4.077777 6.534807 7.319355 3.386398 4.298178 4.507373 5.722584 2.744180 2.173449 1.095462 3.438631 2.185310 3.922633 3.447245 3.090345 4.437566 5.054245 4.501485 6.249526 6.417915 3.193865 0.000000 6.073335 4.074412 2.555519 6.546582 7.317738 4.286596 3.381896 5.714995 4.508373 2.744086 2.173796 3.438914 1.095492 3.922648 2.184925 3.446925 4.413321 3.088083 6.401037 6.250259 4.509174 5.051310 3.197507 4.336364 0.000000 8.223200 4.927758 5.862755 8.881817 9.319519 5.416417 6.032970 6.660295 7.543930 4.727381 3.442762 2.176239 3.922832 1.095638 3.440979 2.180042 4.770093 5.743871 6.988317 6.834864 8.104595 8.040528 5.204463 2.516278 5.018275 0.000000 8.224271 5.860639 4.923882 8.890052 9.317651 6.021368 5.416267 7.531836 6.667016 4.727063 3.442791 3.922832 2.176363 3.440873 1.095617 2.179756 5.718473 4.775436 8.018445 8.096849 6.848765 6.994817 5.206555 5.018239 2.515876 4.347481 0.000000 9.112875 6.181435 6.180608 9.853293 10.174070 6.462484 6.469154 7.912267 7.923613 5.457125 3.929130 3.443324 3.443409 2.180615 2.180769 1.095643 5.861784 5.879346 8.261475 8.331071 8.344340 8.278832 5.963693 4.353841 4.353638 2.512200 2.512215 0.000000 1.4094631 0.2318798 0.2240917 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6966 LenP2D= 22975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.57342766662 -1123.55089456173 0.022533104887 -1123.95416703884 -0.403272477112 -1123.97698081341 -0.022813774574 -1124.07133491433 -0.094354100910 -1124.07331048667 -0.001975572346 -1124.07421073745 -0.000900250775 -1124.07432907504 -0.000118337596 -1124.07433493931 -0.000005864270 -1124.07427148973 0.000063449577 -1124.07427206426 -0.000000574521 -1124.07427204060 0.000000023655 -1124.07427218059 -0.000000139992 -1124.07427219011 -0.000000009513 -1124.07427219086 -0.000000000756 -1124.07427219095 -0.000000000085 -1124.07427219098 -0.000000000027 -1124.07427219 17 1.121684729648e+03 -5.175577379031e+03 1.662973953299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37709989e+00 -4.53000846e-01 -5.18826969e-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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.107706840 -0.006318341 -0.007237896 0.000804844 0.024559476 0.000927805 0.000714997 -0.002570588 0.024660741 0.087938260 0.116106381 0.134143736 0.109200018 -0.105881360 -0.122576534 -0.010946009 -0.001353458 -0.013462698 -0.011026563 -0.013194488 -0.003270339 -0.035877508 0.048631597 -0.044014684 -0.035696776 -0.050596710 0.042060722 -0.008025341 0.004110205 0.004628545 0.004605793 0.003571214 0.003813219 0.003286549 0.008237946 -0.004439602 0.003196972 -0.005572794 0.007545315 -0.004686006 0.004845119 -0.007062773 -0.004475895 -0.007684083 0.004002127 -0.010604514 -0.002633831 -0.003084662 0.006356057 -0.005642446 0.001916186 0.006473620 0.002666286 -0.005336506 0.005895617 -0.010625856 0.005444655 0.002018720 -0.012514559 0.006315239 0.001973528 0.008155504 -0.011522589 0.005866034 0.006944951 -0.009766958 -0.003423177 -0.001663440 -0.001945637 0.001438637 0.001748678 -0.000599545 0.001420580 -0.000876597 0.001684663 -0.002208017 0.002350061 -0.003398699 -0.002228561 -0.003686596 0.001836430 -0.004285018 -0.001112271 -0.001260265 0.134143736 0.035145643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.16461591704 -1124.16463373386 -0.000017816822 -1124.16463333925 0.000000394609 -1124.16463379971 -0.000000460455 -1124.16463387417 -0.000000074465 -1124.16463389132 -0.000000017149 -1124.16463389187 -0.000000000548 -1124.16463389200 -0.000000000132 -1124.16463389202 -0.000000000015 -1124.16463389202 -0.000000000005 -1124.16463389 10 1.119748272454e+03 -5.104996266882e+03 1.629281666475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 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 -88.283886 -18.805084 -18.804868 -18.760445 -18.758963 -10.025235 -10.004658 -10.004583 -9.959899 -9.959775 -9.935008 -9.925734 -9.925569 -9.925332 -9.925081 -9.925025 -7.876515 -5.896418 -5.894555 -5.893386 -1.023295 -0.961783 -0.936476 -0.871367 -0.801059 -0.785702 -0.712864 -0.712737 -0.693069 -0.676247 -0.613154 -0.575258 -0.574956 -0.559904 -0.549705 -0.499059 -0.484471 -0.473029 -0.466984 -0.450187 -0.430055 -0.423086 -0.418934 -0.408862 -0.400289 -0.396932 -0.394841 -0.392103 -0.383751 -0.369060 -0.343675 -0.338701 -0.326685 -0.321748 -0.311083 -0.255964 -0.255687 -0.245304 -0.244602 -0.239513 -0.236693 -0.231764 -0.231165 -0.079032 -0.063182 -0.058631 -0.049876 -0.023626 -0.005629 0.021404 0.035866 0.061068 0.072432 0.082831 0.086545 0.089490 0.104825 0.116382 0.116875 0.124587 0.131124 0.137630 0.141921 0.149892 0.152942 0.173111 0.187181 0.192250 0.198232 0.204519 0.220079 0.221239 0.227603 0.238413 0.255698 0.258110 0.266517 0.272682 0.283947 0.288123 0.294608 0.300960 0.323431 0.327929 0.338133 0.342413 0.350249 0.355350 0.355657 0.363367 0.387478 0.387607 0.399610 0.407449 0.418687 0.419671 0.428448 0.441010 0.442715 0.474635 0.476463 0.491608 0.502880 0.532797 0.570556 0.574156 0.588226 0.604305 0.612666 0.628928 0.643653 0.649980 0.668073 0.683054 0.696807 0.719220 0.759151 0.760830 0.776836 0.785783 0.807818 0.848949 0.863355 0.896072 0.898855 0.900406 0.939181 0.945649 0.959956 0.975928 0.978757 0.982092 0.999645 1.005881 1.029385 1.045009 1.055217 1.086019 1.102877 1.143506 1.159533 1.185965 1.225752 1.286213 1.319687 1.325963 1.335027 1.389845 1.472696 1.478468 1.761881 1.765770 5.095247 5.099847 5.110412 7.308308 22.272057 22.414054 22.500273 22.514122 22.538237 22.554017 22.596621 22.602093 22.633219 22.661027 22.757883 41.417986 41.430815 41.515919 41.517622 191.533203 121.097991 29.116565 29.116587 29.119325 29.119503 15.958998 15.959691 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12.0983 9.8755 -0.5883 -0.9551 -6.9005 -368.1201 -1.7475 -20.8420 -43.7571 -7.8715 -17.9193 -47.4582 6.8960 -1.5070 -14.6474 -6245.5051 -569.2214 -544.6601 154.7488 158.7880 8.1669 45.9821 -0.8504 52.0640 -986.1729 -1021.7907 -176.2507 -121.5862 -4.9850 -6.5569 0 -1124.1646339 3.312E-9 1.73E-5 -16.3369924,8.9948022,7.3421903,-0.4374215,-0.7101047,-5.1303202 C01 [X(C11H12O4S1)] -2.7954283 -0.787751 -0.8958785 @ 0.000027638 0.000010339 -0.000028516 0.000014139 0.000005105 -0.000054007 0.000023282 0.000013407 -0.000008229 -0.000004862 -0.000011508 -0.000052418 -0.000031784 0.000020270 0.000034865 -0.000031690 -0.000001085 0.000017764 -0.000009733 0.000015773 0.000011857 0.000032378 -0.000036440 0.000011737 -0.000008858 0.000046691 0.000018552 0.000009465 -0.000033952 0.000016781 0.000001191 0.000037806 -0.000027095 -0.000005536 -0.000013353 0.000003644 0.000002830 0.000003001 0.000016623 -0.000006519 -0.000016515 0.000001855 0.000009274 -0.000007035 0.000014134 -0.000004721 -0.000000343 0.000006374 0.000004232 -0.000000857 0.000001291 -0.000001679 -0.000001117 0.000010851 -0.000007944 -0.000003476 -0.000010283 -0.000012026 0.000000667 -0.000015418 0.000000308 -0.000008196 0.000000926 0.000009215 0.000000354 -0.000003820 -0.000004956 0.000003927 -0.000005446 -0.000001441 -0.000006924 -0.000006245 0.000000918 0.000005105 0.000012486 -0.000003033 -0.000013740 -0.000002315 0.000001757 0.000002285 0.000020526 -0.000001843 -0.000010188 0.000013525 228.18029999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289293 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28475.inp" -scrdir="/scratch/" chk=000289293-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 000289293 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000055 0.108648 0.028637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.705514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.8016867736 192 444 192 63 63 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 28 28 28 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 0 228.18029999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644245 0.000000 3.653683 2.322228 0.000000 1.630334 3.984219 3.999484 0.000000 1.635567 5.068898 5.075428 2.840037 0.000000 2.813904 1.478769 2.433460 3.737660 3.979233 0.000000 2.815182 2.433113 1.479008 3.741269 3.978951 1.607860 0.000000 1.959981 2.433744 3.547153 2.963230 2.926048 1.517556 2.625605 0.000000 1.961280 3.539687 2.434114 2.964120 2.928291 2.626305 1.518107 2.855885 0.000000 4.351883 1.468704 1.469716 4.595796 5.837480 2.350542 2.352776 3.607803 3.605970 0.000000 5.539984 2.490763 2.490970 6.022801 6.871658 3.087194 3.092523 4.551685 4.556469 1.528475 0.000000 6.276086 2.894204 3.750384 6.816209 7.526825 3.554972 4.076762 4.903009 5.577182 2.552744 1.416560 0.000000 6.276890 3.748092 2.890888 6.822206 7.525577 4.066672 3.555395 5.568752 4.907327 2.552283 1.416492 2.450230 0.000000 7.527042 4.282348 4.900643 8.171602 8.679330 4.761811 5.164422 6.127610 6.682312 3.851876 2.451373 1.413035 2.827197 0.000000 7.527704 4.899334 4.279601 8.176593 8.678240 5.154620 4.764116 6.671630 6.135023 3.851573 2.451342 2.827216 1.413029 2.447296 0.000000 8.083362 5.116729 5.115966 8.776374 9.203764 5.447098 5.453601 6.915159 6.925334 4.361530 2.833488 2.450660 2.450580 1.414459 1.414346 0.000000 3.686611 2.126368 3.143039 4.778805 4.571807 1.106011 2.223997 2.176984 3.372503 2.876632 3.066882 3.216334 3.993961 4.214681 4.833599 4.929222 0.000000 3.683428 3.149650 2.126677 4.780323 4.564735 2.224152 1.105994 3.366252 2.177112 2.885736 3.082618 4.016874 3.224049 4.856567 4.225195 4.946938 2.315682 0.000000 2.448625 3.347185 4.419129 3.710014 2.768186 2.212946 3.262482 1.099222 3.382121 4.513712 5.246851 5.456646 6.203908 6.546890 7.180856 7.334290 2.407089 3.746582 0.000000 2.484765 2.459011 4.019417 2.909890 3.527655 2.190825 3.430967 1.098506 3.684319 3.810789 4.873249 5.091669 6.045263 6.387058 7.169507 7.319202 2.872006 4.275014 1.834486 0.000000 2.485383 4.003095 2.457067 2.908945 3.531999 3.426783 2.190883 3.681678 1.098484 3.803015 4.875696 6.048683 5.099286 7.177312 6.398636 7.330456 4.276090 2.876166 4.343444 4.327134 0.000000 2.450390 4.417802 3.344557 3.709820 2.771406 3.269033 2.213754 3.385585 1.099236 4.514146 5.255113 6.219716 5.461182 7.199497 6.556133 7.349961 3.762066 2.405558 3.586336 4.347755 1.834681 0.000000 4.862973 2.074558 2.074957 4.737484 6.446552 3.252945 3.253420 4.284405 4.278511 1.101759 2.212812 3.106181 3.107952 4.374080 4.375342 4.889707 3.885917 3.892825 5.285684 4.258593 4.243998 5.281160 0.000000 6.071169 2.560951 4.077777 6.534807 7.319355 3.386398 4.298178 4.507373 5.722584 2.744180 2.173448 1.095463 3.438631 2.185311 3.922633 3.447245 3.090344 4.437566 5.054245 4.501484 6.249526 6.417915 3.193865 0.000000 6.073334 4.074412 2.555519 6.546581 7.317737 4.286595 3.381895 5.714995 4.508373 2.744085 2.173796 3.438914 1.095492 3.922648 2.184925 3.446925 4.413320 3.088082 6.401036 6.250259 4.509173 5.051309 3.197506 4.336364 0.000000 8.223199 4.927757 5.862754 8.881817 9.319518 5.416416 6.032969 6.660295 7.543930 4.727380 3.442761 2.176238 3.922832 1.095637 3.440979 2.180042 4.770092 5.743870 6.988316 6.834864 8.104594 8.040527 5.204463 2.516278 5.018274 0.000000 8.224271 5.860639 4.923882 8.890052 9.317651 6.021368 5.416267 7.531836 6.667017 4.727063 3.442791 3.922832 2.176364 3.440873 1.095617 2.179756 5.718472 4.775436 8.018445 8.096850 6.848764 6.994817 5.206555 5.018240 2.515876 4.347481 0.000000 9.112875 6.181436 6.180608 9.853293 10.174070 6.462484 6.469154 7.912268 7.923613 5.457125 3.929131 3.443324 3.443409 2.180615 2.180770 1.095643 5.861784 5.879346 8.261475 8.331072 8.344340 8.278832 5.963693 4.353842 4.353639 2.512201 2.512216 0.000000 C11H12O4S 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 0 228.18029999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,11,6,7,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.1,13.1/rA:28SOOO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4094631 0.2318798 0.2240917 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= 7750 NPrTT= 39152 LenC2= 6966 LenP2D= 22975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.62967059909 -1123.20227529054 0.427395308549 -1123.81965944888 -0.617384158346 -1123.40626468263 0.413394766259 -1124.08992135613 -0.683656673502 -1124.05489248926 0.035028866870 -1124.14664924794 -0.091756758683 -1124.16391099954 -0.017261751603 -1124.16448847268 -0.000577473136 -1124.16455073349 -0.000062260810 -1124.16455897645 -0.000008242963 -1124.16460696024 -0.000047983789 -1124.16460733917 -0.000000378930 -1124.16460723812 0.000000101054 -1124.16460757049 -0.000000332376 -1124.16460778702 -0.000000216527 -1124.16460779226 -0.000000005239 -1124.16460779248 -0.000000000224 -1124.16460779257 -0.000000000088 -1124.16460779258 -0.000000000013 -1124.16460779 20 1.119748311440e+03 -5.104996394452e+03 1.629281788446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 3.13D+02 8.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 2.04D+02 4.01D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 7.83D-01 1.88D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 1.31D-03 5.20D-03. 73 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 3.87D-07 7.33D-05. 10 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 2.98D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 2.96D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.307 -0.006 135.898 -12.624 -0.102 112.003 325.006 0.139 283.887 -31.041 -0.609 267.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612S 2018-04-13T16:21:18.000+02:00 -88.28389 -18.80507 -18.80485 -18.76042 -18.75896 -10.02523 -10.00465 -10.00458 -9.95991 -9.95977 -9.93501 -9.92574 -9.92558 -9.92534 -9.92509 -9.92503 -7.87652 -5.89642 -5.89456 -5.89339 -1.02329 -0.96178 -0.93647 -0.87136 -0.80106 -0.78571 -0.71287 -0.71274 -0.69307 -0.67624 -0.61315 -0.57526 -0.57495 -0.55991 -0.54971 -0.49906 -0.48447 -0.47303 -0.46698 -0.45019 -0.43005 -0.42309 -0.41894 -0.40886 -0.40029 -0.39693 -0.39484 -0.39211 -0.38375 -0.36906 -0.34368 -0.33871 -0.32668 -0.32175 -0.31108 -0.25595 -0.25568 -0.24531 -0.24460 -0.23951 -0.23669 -0.23176 -0.23115 -0.07903 -0.06319 -0.05863 -0.04988 -0.02363 -0.00559 0.02141 0.03587 0.06107 0.07245 0.08282 0.08655 0.08948 0.10483 0.11638 0.11688 0.12458 0.13113 0.13763 0.14192 0.14989 0.15295 0.17310 0.18717 0.19224 0.19824 0.20449 0.22007 0.22130 0.22765 0.23841 0.25570 0.25815 0.26650 0.27268 0.28394 0.28810 0.29460 0.30096 0.32340 0.32789 0.33815 0.34242 0.35023 0.35535 0.35566 0.36330 0.38744 0.38753 0.39961 0.40741 0.41868 0.41967 0.42844 0.44102 0.44273 0.47462 0.47645 0.49159 0.50292 0.53279 0.57056 0.57419 0.58822 0.60431 0.61267 0.62894 0.64368 0.64993 0.66809 0.68314 0.69680 0.71924 0.75914 0.76081 0.77684 0.78577 0.80782 0.84896 0.86337 0.89608 0.89886 0.90041 0.93919 0.94567 0.95998 0.97590 0.97874 0.98209 0.99964 1.00588 1.02943 1.04500 1.05523 1.08605 1.10288 1.14351 1.15952 1.18597 1.22573 1.28620 1.31968 1.32598 1.33503 1.38986 1.47270 1.47846 1.76186 1.76581 5.09524 5.09984 5.11043 7.30830 22.27205 22.41405 22.50027 22.51412 22.53823 22.55402 22.59662 22.60209 22.63322 22.66102 22.75788 41.41800 41.43082 41.51594 41.51764 191.53320 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 S O O O O C C C C C C C C C C C H H H H H H H H H H H H 0.958827 -0.251669 -0.252752 -0.533468 -0.553061 -0.031095 -0.030298 -0.683029 -0.681904 -0.160558 0.349156 -0.371647 -0.371686 -0.216111 -0.216005 -0.232773 0.267793 0.266905 0.295492 0.326441 0.326374 0.295732 0.271054 0.263869 0.264095 0.232986 0.232985 0.234345 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 S O O O O C C C C C C C C C C C 0.958827 -0.251669 -0.252752 -0.533468 -0.553061 0.236698 0.236607 -0.061096 -0.059798 0.110496 0.349156 -0.107778 -0.107592 0.016874 0.016980 0.001573 0.00000 2.78726027e+00 6.93701801e-03 -1.21186958e+00 1.93306941e+02 -6.23783462e-03 1.35897968e+02 -1.26241316e+01 -1.01758156e-01 1.12003235e+02 -7.9831 -0.0021 -0.0013 0.0012 8.0808 10.0338 25.5514 27.7327 42.5892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4519 26.5278 42.4807 62.1282 157.7646 184.0871 193.1947 204.8213 242.2141 264.7701 304.6084 328.7776 392.2624 405.3795 452.5632 456.6016 483.0492 536.0652 547.6916 594.7656 604.3947 615.2127 706.1109 733.8895 739.2563 775.0377 776.5134 801.7498 809.5999 822.5145 858.8476 865.2834 888.4099 904.8555 938.5875 943.0486 983.6349 989.0087 990.5017 1002.3447 1012.9007 1030.1482 1073.8369 1081.3521 1104.0977 1129.5778 1156.8283 1173.5271 1180.2847 1182.7164 1204.9990 1228.1393 1245.1026 1285.7425 1287.8355 1291.0410 1309.6273 1315.4201 1343.9086 1383.1522 1404.5041 1407.8506 1435.0942 1478.7410 1592.7951 1612.5920 3008.0575 3023.4089 3072.4702 3074.6513 3075.4545 3127.8677 3136.3190 3147.9343 3156.2614 3168.1836 3172.0552 3172.7730 7.1686 4.5373 4.7724 5.4762 8.4071 4.9984 5.0520 10.1680 3.3396 4.3671 5.5178 3.5910 6.4319 2.8696 6.5208 3.5937 5.5854 4.5826 5.5653 7.9368 6.1857 6.4848 2.6148 3.6804 1.8020 3.4934 2.3180 5.3333 12.4045 3.3111 3.2326 1.2596 4.1918 4.0958 2.4814 1.5668 3.4672 6.0742 1.3783 1.4948 3.6325 2.1911 1.9605 1.5595 3.6172 1.2481 1.3045 1.0533 1.1164 1.1493 2.6110 1.2864 1.2077 1.2282 1.2361 1.2705 1.2577 1.3118 1.4993 8.7674 1.1170 1.1164 2.1979 2.2829 6.3080 6.0657 1.0848 1.0860 1.0558 1.0580 1.0868 1.0849 1.0879 1.0923 1.0963 1.1015 1.1116 1.1123 0.0027 0.0019 0.0051 0.0125 0.1233 0.0998 0.1111 0.2513 0.1154 0.1804 0.3016 0.2287 0.5831 0.2778 0.7869 0.4414 0.7679 0.7759 0.9836 1.6542 1.3313 1.4461 0.7681 1.1679 0.5802 1.2364 0.8235 2.0199 4.7904 1.3198 1.4049 0.5557 1.9493 1.9758 1.2880 0.8210 1.9765 3.5006 0.7967 0.8848 2.1958 1.3700 1.3320 1.0744 2.5980 0.9382 1.0285 0.8547 0.9163 0.9472 2.2337 1.1432 1.1031 1.1963 1.2078 1.2477 1.2709 1.3374 1.5954 9.8824 1.2982 1.3037 2.6670 2.9412 9.4289 9.2935 5.7833 5.8487 5.8722 5.8931 6.0565 6.2537 6.3051 6.3772 6.4348 6.5143 6.5899 6.5970 4.5328 0.8626 0.0945 1.5593 2.2313 3.0399 0.1204 3.9399 10.4002 10.7231 3.5583 12.5288 29.2048 0.0409 16.0967 4.1639 1.7222 14.6086 6.7865 5.0969 14.3687 0.0003 21.9206 25.0188 56.8541 13.0008 1.0849 16.3789 124.2433 7.1737 2.6672 1.9223 17.6018 53.3190 4.9591 28.9996 62.8673 4.8208 0.0054 39.9973 142.7635 13.1739 1.2987 4.4370 32.2484 0.1793 9.5193 0.0007 0.4711 18.4498 49.5135 0.2163 0.2842 52.7437 9.1700 2.4577 1.4494 0.3798 7.6370 0.0377 23.7317 21.1531 12.3820 6.9648 0.5926 0.0967 4.2453 35.3565 0.2610 2.9237 10.7744 0.1430 4.2640 12.0246 21.6674 19.5322 2.0328 1.4522 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.05 -0.06 0.02 -0.13 -0.04 0.03 -0.13 0.31 -0.06 0.13 -0.19 0.01 0.25 0.00 0.03 -0.15 -0.02 0.03 -0.14 0.00 0.04 -0.22 -0.04 0.00 -0.14 -0.07 0.01 -0.08 -0.03 0.00 0.00 -0.01 -0.01 0.08 -0.02 -0.01 0.00 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