Gaussian 09 GINC-KIMIK2065 CBGUSER 000232758 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4844.inp" -scrdir="/scratch/" chk=000232758.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 000232758 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 6 26 9 31 18 20 19 21 9 7 8 9 10 12 11 13 14 22 15 23 16 24 17 25 18 27 19 28 18 29 19 30 32 33 34 35 36 37 1.4366 0.9908 1.3704 0.9977 1.3741 1.4487 1.3752 1.4485 1.207 1.5159 1.5121 1.5523 1.4097 1.3982 1.4087 1.4001 1.3869 1.0946 1.3874 1.0933 1.3978 1.0943 1.398 1.0952 1.4126 1.0878 1.4125 1.0872 1.4007 1.0843 1.3999 1.0841 1.0936 1.0937 1.0982 1.0937 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 18 19 1 1 1 7 7 8 6 6 10 6 6 11 2 2 5 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 3 3 14 4 4 15 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 31 20 21 7 8 9 8 9 9 10 12 12 11 13 13 5 6 6 14 22 22 15 23 23 16 24 24 17 25 25 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 32 33 34 33 34 34 35 36 37 36 37 37 110.9706 112.4445 118.0279 117.9564 109.6025 105.9274 104.6031 113.1563 110.7948 112.2566 118.0947 122.1281 119.7415 120.0156 120.1093 119.8652 120.493 113.4513 126.0371 120.6291 119.1037 120.2671 120.5036 119.6668 119.8258 120.7979 120.229 118.973 120.718 119.6267 119.6552 118.6206 121.8568 119.5218 118.673 121.8225 119.5045 118.4866 119.8649 121.6483 118.4516 119.795 121.7534 112.6404 125.6428 121.7168 112.5858 125.6257 121.7884 110.3314 110.3238 101.7084 112.0527 110.9891 110.9792 110.3133 110.3115 101.7573 111.9826 111.0159 111.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 31 31 20 20 18 18 18 21 21 19 19 19 1 1 8 8 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 22 22 8 8 23 23 7 7 24 24 8 8 25 25 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 9 9 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 8 9 5 6 14 16 32 33 34 15 17 35 36 37 10 12 10 12 10 12 11 13 11 13 11 13 2 5 2 5 2 5 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 15 73.0361 -164.5705 -45.7952 -3.5114 177.9666 179.6187 -0.3824 62.2667 -62.082 -179.9004 -179.9246 -0.0186 62.1239 -62.114 -179.9942 27.8727 -154.3093 -90.1061 87.7119 142.8037 -39.3783 176.4288 -4.7156 -63.4712 115.3845 62.8456 -118.2988 -166.4136 15.1613 75.5656 -102.8595 -52.0182 129.5568 178.8998 -1.0238 1.028 -178.8957 -178.7309 1.1906 -0.9478 178.9737 178.8493 -1.8676 -0.0092 179.274 -178.8381 1.2854 0.0193 -179.8572 -0.5102 179.8237 179.4125 -0.2536 -0.0794 179.9203 -179.3614 0.6382 0.3552 -179.8102 -179.5673 0.2673 0.0602 -179.9425 179.9367 -0.0661 179.9088 -0.0901 -0.4171 179.5839 -179.9268 0.1631 0.0736 -179.8365 -179.8297 0.1692 0.3389 -179.6623 179.9491 -0.153 -0.0481 179.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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= 64750 LenC2= 10803 LenP2D= 34706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.51D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00321 0.00613 0.01046 0.01052 0.01076 0.01456 0.01536 0.01987 0.01990 0.02011 0.02020 0.02022 0.02032 0.02063 0.02068 0.02073 0.02091 0.02097 0.02101 0.02107 0.02111 0.02113 0.02127 0.02153 0.02164 0.02250 0.04269 0.07598 0.08320 0.09456 0.09913 0.09977 0.10594 0.10595 0.14962 0.15832 0.15906 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16033 0.16047 0.16076 0.16413 0.16582 0.17316 0.18744 0.22009 0.22123 0.22674 0.22785 0.23072 0.24148 0.24385 0.24989 0.25009 0.25018 0.25667 0.26371 0.27106 0.28847 0.31258 0.32428 0.33696 0.33895 0.33947 0.34256 0.34312 0.34385 0.34387 0.34393 0.34440 0.34839 0.35045 0.35114 0.35293 0.35488 0.35965 0.38433 0.39347 0.40956 0.41167 0.41607 0.41720 0.42776 0.44479 0.44951 0.45153 0.45364 0.45802 0.46439 0.47301 0.48165 0.49186 0.49548 0.50090 0.50760 0.51291 0.91816 RFO step: Lambda=-1.29268120D-07. 1 2 0.00061148 0.00000031 0.00000027 0.00000006 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 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 2.77459 1.88338 2.62162 1.88265 2.65083 2.76774 2.65324 2.76747 2.36914 2.92630 2.91526 2.93740 2.68502 2.67170 2.67923 2.67040 2.65305 2.06639 2.65567 2.06704 2.67308 2.06851 2.66935 2.06643 2.68019 2.06794 2.67834 2.06767 2.67491 2.06752 2.67677 2.06766 2.09305 2.09299 2.07833 2.09304 2.09289 2.07857 1.87669 1.91081 2.05131 2.05045 1.91650 1.86591 1.84225 1.97982 1.91942 1.93412 2.05290 2.16044 2.06929 2.12604 2.08386 2.07301 2.13697 1.99505 2.15117 2.11017 2.07052 2.10246 2.10750 2.09619 2.07943 2.11431 2.09589 2.07298 2.11449 2.07235 2.09594 2.09503 2.11792 2.07023 2.09454 2.11818 2.07044 2.08634 2.08074 2.11610 2.08398 2.08317 2.11601 2.01353 2.17845 2.09120 2.01293 2.17740 2.09284 1.94345 1.94331 1.83499 1.91228 1.91414 1.91425 1.94418 1.94303 1.83493 1.91160 1.91414 1.91458 1.55441 -2.57405 -0.51377 -0.01058 3.13160 3.14064 -0.00292 1.07204 -1.06777 -3.13949 3.12392 -0.01224 1.07504 -1.06421 -3.13614 0.49101 -2.68667 -1.59539 1.51013 2.51089 -0.66679 -2.66976 0.49759 -0.55470 2.61265 1.61426 -1.50158 -2.87901 0.26317 1.33794 -1.80306 -0.86505 2.27714 3.11024 -0.04025 0.00279 3.13549 -3.11159 0.02671 -0.00639 3.13191 -3.11374 0.03999 0.00225 -3.12721 3.11712 -0.05514 0.00049 3.11142 0.00119 -3.14143 -3.13134 0.00922 -0.00148 -3.13516 3.12810 -0.00559 0.00596 -3.13590 -3.13238 0.00894 -0.00396 3.13087 -3.11448 0.02036 3.13805 -0.00168 -0.00254 3.14092 -3.13848 -0.00204 -0.00458 3.13186 -3.14138 -0.00184 0.00049 3.14003 3.14064 0.00472 0.00593 -3.12999 0.00007 -0.00001 -0.00010 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00012 -0.00010 0.00001 0.00003 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00001 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 0.00000 0.00008 -0.00005 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00006 0.00015 -0.00008 -0.00001 0.00004 -0.00002 0.00007 0.00004 0.00003 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00011 0.00001 0.00010 0.00013 0.00005 0.00003 -0.00011 0.00004 -0.00022 0.00020 0.00009 -0.00009 0.00000 0.00016 -0.00009 -0.00007 0.00008 -0.00007 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00003 -0.00008 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00006 -0.00002 -0.00005 -0.00172 -0.00162 -0.00142 0.00001 0.00000 -0.00011 -0.00008 0.00003 -0.00005 -0.00001 0.00003 -0.00003 -0.00007 -0.00017 -0.00011 -0.00045 -0.00049 -0.00056 -0.00059 -0.00068 -0.00072 -0.00003 -0.00041 0.00009 -0.00030 -0.00002 -0.00040 0.00067 0.00067 0.00079 0.00078 0.00075 0.00075 0.00003 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0.00097 0.00096 0.00111 0.00085 0.00100 0.00018 0.00026 0.00017 0.00025 -0.00019 -0.00045 -0.00018 -0.00044 -0.00024 -0.00023 0.00012 0.00012 0.00019 0.00008 -0.00016 -0.00028 -0.00001 0.00005 -0.00009 -0.00003 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00028 0.00025 0.00006 0.00014 0.00017 0.00026 -0.00001 -0.00015 -0.00007 -0.00021 -0.00016 -0.00015 -0.00013 -0.00011 0.00000 0.00014 0.00003 0.00017 0.00011 0.00010 0.00003 0.00001 2.77475 1.88335 2.62144 1.88259 2.65077 2.76773 2.65319 2.76747 2.36911 2.92678 2.91480 2.93743 2.68504 2.67162 2.67932 2.67043 2.65309 2.06639 2.65569 2.06704 2.67316 2.06852 2.66935 2.06649 2.68026 2.06791 2.67840 2.06764 2.67488 2.06751 2.67675 2.06763 2.09304 2.09298 2.07835 2.09303 2.09288 2.07858 1.87679 1.91103 2.05145 2.05058 1.91661 1.86571 1.84222 1.97988 1.91893 1.93467 2.05291 2.16039 2.06934 2.12628 2.08371 2.07292 2.13711 1.99497 2.15111 2.11017 2.07053 2.10245 2.10755 2.09609 2.07948 2.11431 2.09588 2.07299 2.11458 2.07235 2.09585 2.09497 2.11799 2.07023 2.09448 2.11825 2.07043 2.08630 2.08085 2.11603 2.08392 2.08324 2.11600 2.01351 2.17841 2.09127 2.01293 2.17734 2.09290 1.94344 1.94330 1.83502 1.91236 1.91409 1.91419 1.94419 1.94303 1.83495 1.91168 1.91410 1.91450 1.55255 -2.57589 -0.51509 -0.01054 3.13179 3.14047 -0.00295 1.07216 -1.06775 -3.13941 3.12427 -0.01190 1.07478 -1.06458 -3.13643 0.49105 -2.68661 -1.59520 1.51032 2.51068 -0.66698 -2.66969 0.49730 -0.55460 2.61239 1.61419 -1.50201 -2.87819 0.26414 1.33890 -1.80195 -0.86420 2.27813 3.11043 -0.03999 0.00297 3.13573 -3.11178 0.02626 -0.00657 3.13147 -3.11398 0.03975 0.00236 -3.12709 3.11731 -0.05507 0.00033 3.11114 0.00118 -3.14138 -3.13143 0.00919 -0.00144 -3.13516 3.12812 -0.00560 0.00598 -3.13591 -3.13210 0.00919 -0.00391 3.13101 -3.11431 0.02061 3.13803 -0.00183 -0.00261 3.14071 -3.13864 -0.00219 -0.00470 3.13175 -3.14139 -0.00170 0.00051 3.14020 3.14075 0.00481 0.00596 -3.12998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.003472 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618550e-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 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 6 26 9 31 18 20 19 21 9 7 8 9 10 12 11 13 14 22 15 23 16 24 17 25 18 27 19 28 18 29 19 30 32 33 34 35 36 37 1.4682 0.9966 1.3873 0.9963 1.4028 1.4646 1.404 1.4645 1.2537 1.5485 1.5427 1.5544 1.4209 1.4138 1.4178 1.4131 1.4039 1.0935 1.4053 1.0938 1.4145 1.0946 1.4126 1.0935 1.4183 1.0943 1.4173 1.0942 1.4155 1.0941 1.4165 1.0942 1.1076 1.1076 1.0998 1.1076 1.1075 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 9 18 19 1 1 1 7 7 8 6 6 10 6 6 11 2 2 5 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 3 3 14 4 4 15 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 31 20 21 7 8 9 8 9 9 10 12 12 11 13 13 5 6 6 14 22 22 15 23 23 16 24 24 17 25 25 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 32 33 34 33 34 34 35 36 37 36 37 37 107.5266 109.4811 117.5312 117.4821 109.8075 106.9088 105.5529 113.4352 109.9746 110.8171 117.6227 123.7843 118.5617 121.813 119.3961 118.7748 122.4391 114.3081 123.2528 120.9039 118.6322 120.4619 120.7508 120.1028 119.1428 121.1412 120.0856 118.7729 121.1514 118.7367 120.0886 120.0363 121.3481 118.6155 120.0086 121.3625 118.6274 119.5387 119.2176 121.2436 119.4032 119.3571 121.2386 115.3668 124.816 119.8171 115.3327 124.7559 119.9107 111.3513 111.3433 105.1374 109.5658 109.672 109.6783 111.3934 111.3273 105.1336 109.5268 109.672 109.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 31 31 20 20 18 18 18 21 21 19 19 19 1 1 8 8 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 22 22 8 8 23 23 7 7 24 24 8 8 25 25 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 9 9 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 8 9 5 6 14 16 32 33 34 15 17 35 36 37 10 12 10 12 10 12 11 13 11 13 11 13 2 5 2 5 2 5 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 89.0612 -147.4819 -29.4367 -0.6061 179.4275 179.9457 -0.1673 61.4232 -61.1785 -179.8793 178.9872 -0.7013 61.5954 -60.9746 -179.6873 28.1326 -153.9347 -91.4089 86.5238 143.8632 -38.2042 -152.9657 28.51 -31.782 149.6937 92.4901 -86.0342 -164.9554 15.0786 76.6583 -103.3077 -49.5636 130.4704 178.2038 -2.3061 0.16 179.6502 -178.2809 1.5305 -0.3664 179.445 -178.4043 2.291 0.1289 -179.1758 178.5976 -3.1596 0.0283 178.2711 0.0683 -179.9908 -179.4125 0.5284 -0.0847 -179.6317 179.2267 -0.3204 0.3415 -179.6739 -179.4723 0.5123 -0.2271 179.3857 -178.4464 1.1664 179.7969 -0.0963 -0.1456 179.9612 -179.8218 -0.117 -0.2624 179.4423 -179.988 -0.1056 0.0278 179.9102 179.9453 0.2702 0.34 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600223 0.000000 6.241796 6.680735 0.000000 6.245687 6.208292 9.334934 0.000000 2.674769 2.239093 7.102616 7.386259 0.000000 1.436576 2.445554 5.662896 5.660493 2.463953 0.000000 2.413084 3.106181 4.150068 6.380186 3.379338 1.515915 0.000000 2.354249 2.916247 6.393126 4.149332 3.562132 1.512120 2.527314 0.000000 2.365969 1.370390 6.444813 6.409961 1.207018 1.552291 2.525558 2.544441 0.000000 2.736312 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8.125032 6.133384 8.248763 4.766940 7.691860 10.130160 4.529596 10.206711 2.382143 7.509828 12.393810 11.622483 13.001127 0.000000 6.788715 7.547401 10.793170 2.133320 8.252666 6.642082 7.584924 5.191395 7.458653 7.903767 5.118551 8.405387 4.225218 8.952336 4.087504 9.411505 2.876837 9.660251 2.773999 11.697881 1.107510 7.525130 6.111102 8.446480 4.755447 7.645157 9.401200 4.510938 10.138623 2.387051 8.249177 12.146148 11.287485 12.530534 1.809243 0.000000 8.064758 8.095023 11.591999 2.048323 9.185845 7.652044 8.527618 6.123714 8.300069 9.012905 5.717399 9.114942 5.368356 9.985153 4.431902 10.088694 3.963138 10.492998 3.328944 12.326947 1.099930 8.805684 6.592229 8.998629 6.063392 8.903089 10.520756 4.488412 10.668212 3.684592 8.725600 12.773784 11.773779 13.174351 1.804670 1.804882 0.000000 0.4818683 0.1622733 0.1399863 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= 231 231 231 232 232 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 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= 64750 LenC2= 10707 LenP2D= 34322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.86D-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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.766941469764 -993.801142578166 -0.034201108401 -994.031306916465 -0.230164338299 -993.989648886276 0.041658030189 -994.123380429094 -0.133731542819 -994.130961649013 -0.007581219919 -994.131472816509 -0.000511167496 -994.131813022519 -0.000340206009 -994.131820834274 -0.000007811755 -994.132034477442 -0.000213643168 -994.132036937469 -0.000002460027 -994.132036122355 0.000000815114 -994.132037197739 -0.000001075383 -994.132037238054 -0.000000040315 -994.132037240560 -0.000000002506 -994.132037240609 -0.000000000049 -994.132037240645 -0.000000000036 -994.132037241 17 9.905182572905e+02 -5.603227327163e+03 1.979153148096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09338038e-01 -3.51967005e-01 -7.72916874e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003309824 0.004981178 0.022303520 -0.004256949 -0.007276062 -0.026104652 0.009844481 -0.007800955 0.004754432 -0.008585223 -0.007712823 -0.007741456 0.010306045 0.059037288 0.033266995 -0.001527242 0.016268702 0.002913765 0.000462801 -0.000099164 -0.004344367 -0.000803216 0.000163451 -0.002624385 -0.005467458 -0.045737302 -0.020436018 -0.007237546 0.002045306 0.010263336 0.008568568 0.000334266 -0.006591951 -0.002519194 0.004422349 -0.009481644 0.002735638 0.005703115 0.011115212 -0.001004830 0.000748738 -0.002755639 0.000608389 0.001225318 0.002535285 0.003414807 -0.002149172 -0.001881592 -0.003248733 -0.002127311 0.000387282 -0.001238029 -0.002327844 0.011210049 0.003957139 -0.001403378 -0.010989753 0.004885717 -0.006610686 0.011316572 -0.001635643 -0.005350458 -0.012431233 -0.000093137 0.000729842 -0.000912244 -0.001019347 -0.001526373 0.000417389 0.000659291 -0.000087991 0.000876850 0.001084871 -0.000030247 -0.002878759 0.000262397 0.000938678 -0.003040459 0.002363221 -0.002299296 0.002073439 -0.001811649 -0.002198691 -0.003066086 0.003697626 -0.000844323 -0.005336155 -0.004769751 -0.001372875 0.004421811 0.000773777 -0.000705831 0.005094919 0.004199549 0.005485757 -0.006222554 -0.001495651 -0.002981129 -0.008614373 0.004437443 -0.000958601 -0.006959750 -0.005638758 0.004894941 0.005506263 -0.000561081 -0.003689672 0.008498126 -0.006038499 -0.001688745 0.005457824 0.059037288 0.010007699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.147997115725 -994.148066498603 -0.000069382878 -994.148066321848 0.000000176754 -994.148066839500 -0.000000517652 -994.148066959218 -0.000000119718 -994.148066997244 -0.000000038026 -994.148066997682 -0.000000000437 -994.148066997765 -0.000000000083 -994.148066997765 0.000000000000 -994.148066998 9 9.894346464820e+02 -5.554336581703e+03 1.955267982352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831052 -18.794203 -18.790112 -18.787023 -18.763869 -10.052867 -9.991597 -9.966012 -9.961207 -9.952845 -9.949337 -9.915770 -9.910406 -9.909706 -9.909024 -9.903885 -9.902946 -9.902854 -9.902115 -9.901163 -9.898640 -1.039556 -0.969796 -0.965365 -0.962372 -0.934508 -0.782943 -0.772763 -0.720688 -0.687019 -0.679541 -0.674153 -0.660495 -0.632527 -0.620940 -0.576258 -0.553511 -0.550132 -0.533263 -0.517389 -0.488818 -0.483549 -0.475317 -0.453933 -0.443232 -0.427109 -0.425262 -0.415417 -0.414438 -0.410629 -0.405889 -0.396143 -0.389787 -0.378141 -0.374018 -0.370880 -0.366540 -0.364366 -0.339848 -0.335466 -0.332802 -0.328482 -0.318429 -0.309260 -0.296007 -0.289208 -0.282651 -0.278504 -0.276496 -0.272106 -0.254208 -0.234405 -0.226763 -0.222960 -0.194050 -0.188265 -0.070315 -0.042479 -0.031960 -0.029450 -0.024358 0.020992 0.042635 0.046214 0.059535 0.088309 0.092287 0.093705 0.096488 0.101232 0.105566 0.124714 0.138383 0.140152 0.146746 0.155935 0.160370 0.162731 0.165868 0.169245 0.169730 0.171996 0.181167 0.183059 0.188758 0.197143 0.206755 0.214338 0.217192 0.219724 0.229428 0.232455 0.242121 0.252560 0.256771 0.273041 0.275178 0.287857 0.293633 0.295635 0.295929 0.299468 0.304770 0.309370 0.334772 0.337240 0.343656 0.348179 0.350440 0.362563 0.367481 0.368578 0.370802 0.378519 0.387095 0.392292 0.398835 0.406115 0.406668 0.412011 0.415573 0.426695 0.428993 0.434317 0.439780 0.443652 0.460764 0.461291 0.469727 0.480634 0.487490 0.503748 0.509068 0.521477 0.536062 0.540904 0.565553 0.589725 0.592567 0.595273 0.614587 0.624090 0.629351 0.644700 0.650556 0.660709 0.664312 0.672789 0.681412 0.722168 0.731700 0.749281 0.763967 0.779512 0.789159 0.790757 0.800161 0.804774 0.812384 0.835973 0.844371 0.867972 0.873743 0.891739 0.903129 0.908046 0.921706 0.930839 0.964539 0.968588 0.988357 1.010493 1.024243 1.028022 1.045329 1.047647 1.048736 1.061086 1.073356 1.081469 1.097263 1.111551 1.118437 1.136991 1.149531 1.191154 1.203163 1.223645 1.251259 1.285679 1.303224 1.337900 1.401607 1.425919 1.478601 1.518919 1.631099 1.706728 1.788818 1.795253 1.822740 22.265201 22.364283 22.445483 22.510190 22.513483 22.552355 22.566596 22.578002 22.587054 22.636252 22.670121 22.691555 22.728238 22.735316 22.788067 22.798197 41.448109 41.515652 41.559148 41.561823 41.580328 29.115608 29.116452 29.116509 29.117052 29.117036 15.955972 15.958728 15.957011 15.957047 15.958333 15.958349 15.954063 15.954192 15.954181 15.954248 15.954407 15.954474 15.954354 15.954251 15.954233 15.954319 2.502116 2.540339 2.540080 2.717770 2.636558 1.565578 1.545302 1.711738 1.658881 1.617110 1.636000 1.706222 1.651213 1.788218 1.825088 1.516751 1.511841 1.629285 1.641091 1.495496 1.260482 1.530044 1.666202 1.898433 1.438722 1.976142 1.524465 1.165105 1.158928 1.500318 1.283588 1.426614 1.405463 1.300696 1.381896 1.471672 1.879571 1.266010 1.429135 1.516044 1.530399 1.603819 1.597626 2.278152 2.194673 1.706113 2.026159 1.948636 1.662736 2.293706 1.972798 1.472084 1.153713 1.746952 1.742735 2.298756 1.393818 1.487988 1.622368 1.721156 1.597773 1.895796 1.892670 1.933570 1.209938 1.277880 1.287394 1.775282 1.309067 1.694491 2.521724 1.796647 1.323796 1.490306 1.458778 1.460190 1.591920 1.229395 1.408644 1.275337 1.770404 1.739654 1.687718 1.634856 1.743281 1.564407 1.248830 1.384258 1.147728 1.127349 1.120585 1.547342 1.805294 1.550396 1.707843 2.056615 1.709902 1.554740 1.792958 1.543391 2.186053 1.844072 1.354537 1.531800 1.566156 1.574700 2.043439 2.037565 1.573479 1.679060 1.486510 1.774983 1.574555 1.624848 1.631025 2.052184 1.843863 1.968931 1.836211 1.844770 2.241682 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0.26517 0.42544 0.30529 1.13233 0.85936 0.94542 0.90146 0.97972 1.22139 1.22770 0.16365 0.41807 0.41747 1.13254 0.85915 0.97660 0.85562 1.02683 1.09875 1.24816 0.37696 0.24203 0.41930 1.17444 0.81371 0.73294 0.66198 0.91879 0.87089 0.73371 0.10582 0.03255 0.04490 1.17436 0.81388 0.74674 0.44049 0.85146 0.82738 0.91506 -0.07345 0.09236 -0.14336 1.17435 0.81391 0.74933 0.41964 0.87543 0.84857 0.87376 -0.13506 -0.01852 -0.01473 1.17469 0.81377 0.80893 0.27520 0.70220 0.91288 0.79986 0.18405 0.11207 0.10232 1.17440 0.81400 0.75299 0.55459 0.87977 0.79432 0.93515 0.10878 0.14227 0.19539 1.17438 0.81398 0.75322 0.55532 0.93402 0.83651 0.84387 0.13196 0.11443 0.17768 1.17436 0.81396 0.74773 0.57887 0.87636 0.81865 0.92465 0.06931 0.20298 0.18290 1.17438 0.81397 0.75033 0.57654 0.89430 0.85345 0.86307 0.03192 0.21179 0.20912 1.17434 0.81408 0.74841 0.55884 0.88484 0.83581 0.90735 0.10236 0.20907 0.11810 1.17434 0.81409 0.74826 0.54915 0.89335 0.87206 0.86473 0.04562 0.20616 0.20376 1.17431 0.81410 0.74366 0.53891 0.89101 0.83643 0.91193 0.12589 0.20290 0.12967 1.17431 0.81411 0.74424 0.53823 0.92864 0.85334 0.85731 0.14211 0.13636 0.16690 1.17448 0.81402 0.77683 0.32744 0.77306 0.79990 0.95242 0.01616 0.13105 -0.08443 1.17449 0.81401 0.77710 0.32545 0.82540 0.82427 0.87492 -0.07171 0.07990 0.05115 1.17435 0.81432 0.74831 0.68719 0.88974 0.96789 0.77757 0.17463 0.20237 0.10122 1.17435 0.81432 0.74827 0.68644 0.75056 0.96933 0.91510 0.09725 0.20841 0.17380 0.51062 0.20707 0.51639 0.23064 0.51433 0.21844 0.51137 0.21744 0.47337 0.16026 0.51138 0.23766 0.51191 0.24017 0.51575 0.24500 0.51576 0.24499 0.47031 0.14389 0.51171 0.26738 0.51173 0.26715 0.51298 0.24061 0.51183 0.26791 0.51162 0.26623 0.51317 0.24265 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.467468 -0.401217 -0.263737 -0.266556 -0.235935 -0.089727 0.355088 0.413316 0.114026 -0.351662 -0.335380 -0.389781 -0.378868 -0.353190 -0.371505 -0.368813 -0.355545 0.319064 0.325018 -0.537589 -0.537833 0.282312 0.252971 0.267235 0.271183 0.366375 0.250964 0.247924 0.239253 0.239244 0.385804 0.220909 0.221116 0.246413 0.220260 0.222155 0.244175 0.00000 -2.95792273e-02 8.45275535e-02 -1.07951471e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0752 0.2148 -2.7439 2.7533 -92.6711 -125.2348 -116.0588 -2.5009 -15.1161 -4.5720 18.6505 -13.9132 -4.7373 -2.5009 -15.1161 -4.5720 -76.9813 -18.1973 -15.8629 -4.0446 -49.9399 -29.5451 22.4996 9.8607 -32.2398 19.0530 -5859.2035 -2033.9561 -825.2287 11.4640 -451.9891 -46.7601 -197.1303 -8.6528 -136.0745 -1501.3408 -1341.8716 -363.8883 18.2441 -33.2637 -32.6798 0 -994.148067 5.648E-9 3.787E-5 13.8661771,-10.3441365,-3.5220406,-1.8593607,-11.2384871,-3.3991835 C01 [X(C16H16O5)] -0.0295792 0.0845276 -1.0795147 @ -0.000025624 0.000042742 0.000047283 0.000016994 0.000033236 0.000095201 -0.000021781 0.000021142 -0.000012879 0.000027331 0.000022619 0.000028845 0.000002435 -0.000011999 0.000024381 -0.000201035 -0.000029848 -0.000034072 0.000120242 -0.000030597 -0.000098496 0.000127526 0.000086265 0.000028492 0.000010874 0.000022743 -0.000142232 -0.000007641 -0.000006551 0.000019204 -0.000041187 -0.000047786 -0.000029744 -0.000046448 0.000040750 0.000046311 0.000009935 -0.000010783 -0.000023084 -0.000008722 -0.000007759 0.000051826 0.000035753 -0.000021305 -0.000028606 0.000038997 -0.000024821 -0.000010005 -0.000021668 0.000006307 0.000027174 0.000024129 -0.000000633 -0.000020777 -0.000027457 -0.000011745 -0.000005482 -0.000007235 0.000003333 0.000009991 -0.000000897 0.000012864 -0.000002919 0.000000517 0.000000915 -0.000002469 0.000009006 0.000009670 0.000009027 -0.000009969 -0.000015449 -0.000005627 -0.000004997 0.000008348 0.000017726 -0.000002473 -0.000006608 0.000007295 0.000001901 0.000001217 -0.000006331 -0.000007282 -0.000003192 0.000009631 0.000008539 -0.000008026 0.000005912 0.000000414 -0.000001881 -0.000010962 -0.000004146 -0.000041697 -0.000006389 0.000006636 -0.000001793 0.000007209 0.000002699 -0.000010030 0.000006016 0.000005812 -0.000003151 0.000001511 -0.000002327 -0.000003606 -0.000006032 -0.000002276 -0.000009868 0.000000092 -0.000006575 -0.000003026 0.000002979 272.16819999999984 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232758 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5678.inp" -scrdir="/scratch/" chk=000232758-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232758 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000068 0.075624 0.028373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.4858784093 242 568 242 76 76 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 0 272.16819999999984 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660538 0.000000 6.378512 6.824158 0.000000 6.380935 6.239840 9.632985 0.000000 2.679953 2.315652 7.227452 7.471990 0.000000 1.468250 2.473086 5.787349 5.782148 2.474888 0.000000 2.468721 3.148582 4.243021 6.559471 3.405473 1.548529 0.000000 2.419343 2.908896 6.533260 4.239764 3.595223 1.542688 2.584186 0.000000 2.407450 1.387302 6.561262 6.478148 1.253696 1.554407 2.541383 2.549603 0.000000 2.782452 4.545242 3.684298 7.121310 4.423352 2.541069 1.420853 3.410733 3.766687 0.000000 3.717893 3.268494 6.309538 3.685558 4.636537 2.587660 3.000748 1.417790 3.434300 3.844219 0.000000 3.771837 3.065369 3.763713 7.080727 3.916083 2.613730 1.413801 3.445964 3.004869 2.436903 3.398049 0.000000 2.746455 3.815633 7.797071 3.762256 4.095769 2.552813 3.832716 1.413113 3.340111 4.443267 2.436361 4.824982 0.000000 4.165136 5.540158 2.384107 8.075870 5.570101 3.849210 2.457416 4.648713 4.928548 1.403935 4.793800 2.818105 5.754069 0.000000 4.831895 4.345892 7.402127 2.383906 5.805306 3.878452 4.381068 2.454090 4.646705 5.086043 1.405322 4.738673 2.816737 5.970691 0.000000 4.894843 4.410677 2.497737 8.050784 5.182475 3.908422 2.463369 4.686226 4.380438 2.824898 4.453339 1.414531 6.066627 2.451876 5.686942 0.000000 4.134826 4.782747 8.718021 2.499061 5.389770 3.864273 4.999316 2.461175 4.586628 5.562116 2.826512 5.861074 1.412559 6.776522 2.453041 7.036746 0.000000 5.051453 5.490026 1.402756 8.506889 5.893393 4.390320 2.843625 5.180353 5.181145 2.444583 5.055507 2.445163 6.459506 1.418297 6.240868 1.415500 7.436943 0.000000 5.002446 5.001238 8.542228 1.404036 6.125768 4.381287 5.218780 2.839102 5.123608 5.831166 2.444590 5.823161 2.442627 6.869187 1.417317 6.873555 1.416487 7.341219 0.000000 7.458187 7.261092 1.464625 10.339890 7.921984 6.680524 5.148594 7.393537 7.234958 4.895057 7.002535 4.304732 8.737912 3.725587 8.050735 2.891156 9.613001 2.451974 9.305226 0.000000 7.004488 7.200904 10.860237 1.464480 8.159705 6.652614 7.604493 5.144483 7.309920 8.098479 4.895326 8.273223 4.302091 9.141425 3.724684 9.308518 2.890580 9.706593 2.452296 11.651556 0.000000 2.383106 5.029452 4.556605 7.036813 4.570529 2.694928 2.168765 3.444813 4.053067 1.093486 4.132360 3.422734 4.166089 2.173318 5.256099 3.918302 5.288960 3.439452 5.755613 5.861032 7.853775 0.000000 4.112730 3.220456 5.483795 4.544125 4.797831 2.803798 2.673873 2.182253 3.552902 3.581568 1.093830 2.657401 3.431952 4.287765 2.160687 3.558783 3.920229 4.282038 3.430699 6.043664 5.850477 4.142042 0.000000 4.172849 2.338419 4.655342 6.971796 3.694122 2.844145 2.179120 3.527585 2.733775 3.434759 3.378360 1.094609 4.883641 3.912622 4.650953 2.165558 5.851476 3.430164 5.752418 4.950908 8.181566 4.333229 2.634873 0.000000 2.365042 4.148821 8.189232 4.666513 3.808399 2.724180 4.133430 2.162989 3.375042 4.628958 3.423030 5.268566 1.093510 6.009929 3.909939 6.528920 2.177124 6.841983 3.436244 9.207570 4.967095 4.173936 4.330960 5.378692 0.000000 0.996640 3.712309 6.626371 7.238786 2.133758 2.007585 2.870337 3.219138 2.332756 3.238889 4.503836 4.016703 3.538348 4.521675 5.671408 5.119026 4.943114 5.325605 5.855742 7.655794 7.831070 2.932588 4.803272 4.344379 3.015019 0.000000 4.796751 6.582645 2.561799 8.691500 6.445601 4.724047 3.456085 5.459721 5.883607 2.183359 5.638539 3.912238 6.434758 1.094307 6.720329 3.434115 7.410272 2.166961 7.536205 4.023266 9.693642 2.527619 5.206318 5.006664 6.624248 5.154790 0.000000 5.819179 5.001783 7.551015 2.560960 6.688411 4.770013 5.038655 3.452919 5.484880 5.716806 2.184642 5.160277 3.910697 6.411613 1.094161 5.927985 3.435029 6.510945 2.166094 8.058707 4.022073 6.001064 2.507555 5.027133 5.003876 6.648725 7.147570 0.000000 5.866947 4.804609 2.792257 8.624666 5.812320 4.781691 3.444986 5.487927 5.024485 3.918817 5.095121 2.169974 6.894752 3.452210 6.245168 1.094084 7.798714 2.192531 7.516478 2.591958 9.943995 5.012137 4.098405 2.475481 7.413076 6.038052 4.347183 6.344896 0.000000 4.742347 5.642614 9.702418 2.792865 6.009952 4.722367 5.945457 3.443935 5.366831 6.427766 3.920491 6.882937 2.169778 7.675422 3.452922 8.073893 1.094159 8.423989 2.193432 10.646639 2.590647 6.024345 5.014207 6.877759 2.497276 5.489822 8.242544 4.347419 8.861057 0.000000 4.352664 0.996254 7.510865 6.954160 2.395009 3.334153 4.005881 3.832329 1.959332 5.388342 4.214859 3.809941 4.583442 6.344464 5.197806 5.073527 5.511724 6.217587 5.775513 7.846779 7.847505 5.869386 4.162301 2.978860 4.801410 4.219836 7.390323 5.816050 5.341196 6.285603 0.000000 7.479311 7.014802 2.133808 10.750471 7.591843 6.687901 5.201600 7.555598 7.018080 5.127032 7.262962 4.231524 8.921731 4.096522 8.401643 2.879027 9.885695 2.777687 9.652419 1.107595 12.056781 6.129840 6.297677 4.746325 9.331459 7.543526 4.522624 8.469763 2.386526 10.921340 7.481635 0.000000 7.617651 7.072648 2.133685 9.801480 8.046324 6.676417 5.201215 7.194243 7.227016 5.126151 6.604693 4.229457 8.560667 4.094716 7.536660 2.877706 9.313938 2.775820 8.856527 1.107563 11.165890 6.131682 5.585049 4.741349 9.147027 7.906819 4.520498 7.415342 2.386762 10.375286 7.680765 1.809724 0.000000 8.365274 8.351503 2.048406 11.219510 8.939444 7.672062 6.127507 8.374116 8.283147 5.716514 7.976936 5.370720 9.690770 4.432244 8.978722 3.963345 10.545043 3.328156 10.222291 1.099805 12.524612 6.604997 7.034138 6.047333 10.146870 8.563577 4.489003 8.948982 3.685901 11.564707 8.939319 1.804571 1.804613 0.000000 6.957501 6.972493 11.299295 2.134199 7.841465 6.644778 7.761721 5.202778 7.098292 8.376509 5.134271 8.436512 4.229685 9.515396 4.101492 9.579931 2.877204 10.073718 2.779441 12.078320 1.107592 8.125032 6.133383 8.248762 4.766939 7.691860 10.130160 4.529596 10.206710 2.382143 7.509827 12.393809 11.622483 13.001126 0.000000 6.788716 7.547401 10.793170 2.133320 8.252666 6.642082 7.584925 5.191395 7.458653 7.903767 5.118551 8.405388 4.225218 8.952336 4.087504 9.411505 2.876838 9.660251 2.773999 11.697882 1.107510 7.525131 6.111101 8.446480 4.755447 7.645156 9.401200 4.510938 10.138623 2.387051 8.249176 12.146147 11.287485 12.530534 1.809242 0.000000 8.064758 8.095023 11.591999 2.048323 9.185846 7.652044 8.527619 6.123714 8.300068 9.012905 5.717400 9.114942 5.368356 9.985153 4.431902 10.088694 3.963138 10.492998 3.328944 12.326948 1.099930 8.805684 6.592228 8.998628 6.063392 8.903089 10.520756 4.488413 10.668211 3.684592 8.725601 12.773784 11.773779 13.174351 1.804670 1.804882 0.000000 C16H16O5 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 0 272.16819999999984 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,9,6,2,5,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s3s14s16;s4s15s17;s3;s4;s10;s11;s12;s13;s1;s14;s15;s16;s17;s2;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4818683 0.1622733 0.1399863 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= 64750 LenC2= 10707 LenP2D= 34322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.86D-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= 233 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.794427314534 -993.788699274522 0.005728040012 -994.020105963555 -0.231406689033 -994.036223912167 -0.016117948611 -994.143878398037 -0.107654485871 -994.147259786661 -0.003381388624 -994.147801226048 -0.000541439386 -994.148051559381 -0.000250333334 -994.148065286578 -0.000013727197 -994.148049775835 0.000015510744 -994.148051910823 -0.000002134988 -994.148050272517 0.000001638306 -994.148052381366 -0.000002108849 -994.148052458206 -0.000000076840 -994.148052460739 -0.000000002533 -994.148052460833 -0.000000000094 -994.148052460859 -0.000000000026 -994.148052460870 -0.000000000011 -994.148052461 18 9.894347005748e+02 -5.554336706609e+03 1.955268075164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.28D+02 7.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D+02 2.40D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.95D-01 7.18D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.97D-04 1.53D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.45D-08 1.88D-05. 15 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.11D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.95D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.928 -8.637 169.860 -10.463 11.920 154.055 405.044 -24.382 323.889 -22.845 49.195 320.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4031.900S 2017-12-15T09:50:26.000+01:00 -18.83105 -18.79420 -18.79011 -18.78702 -18.76387 -10.05287 -9.99160 -9.96602 -9.96120 -9.95284 -9.94934 -9.91578 -9.91040 -9.90971 -9.90903 -9.90389 -9.90293 -9.90286 -9.90210 -9.90115 -9.89863 -1.03955 -0.96980 -0.96537 -0.96237 -0.93451 -0.78295 -0.77276 -0.72069 -0.68702 -0.67954 -0.67415 -0.66050 -0.63253 -0.62094 -0.57626 -0.55351 -0.55013 -0.53326 -0.51739 -0.48882 -0.48355 -0.47532 -0.45393 -0.44323 -0.42711 -0.42526 -0.41541 -0.41444 -0.41063 -0.40589 -0.39614 -0.38978 -0.37814 -0.37402 -0.37088 -0.36654 -0.36436 -0.33985 -0.33546 -0.33280 -0.32848 -0.31843 -0.30926 -0.29600 -0.28921 -0.28265 -0.27850 -0.27650 -0.27210 -0.25420 -0.23441 -0.22677 -0.22296 -0.19405 -0.18826 -0.07031 -0.04248 -0.03196 -0.02946 -0.02436 0.02099 0.04264 0.04622 0.05952 0.08831 0.09229 0.09370 0.09649 0.10125 0.10556 0.12471 0.13837 0.14015 0.14675 0.15593 0.16037 0.16274 0.16586 0.16925 0.16974 0.17199 0.18119 0.18307 0.18876 0.19715 0.20675 0.21433 0.21719 0.21971 0.22941 0.23249 0.24210 0.25256 0.25676 0.27314 0.27520 0.28783 0.29364 0.29564 0.29593 0.29948 0.30475 0.30943 0.33476 0.33725 0.34364 0.34817 0.35045 0.36254 0.36750 0.36860 0.37080 0.37850 0.38714 0.39235 0.39886 0.40611 0.40667 0.41201 0.41562 0.42673 0.42897 0.43432 0.43981 0.44366 0.46077 0.46128 0.46972 0.48064 0.48750 0.50376 0.50907 0.52151 0.53607 0.54089 0.56558 0.58971 0.59253 0.59524 0.61457 0.62409 0.62932 0.64469 0.65056 0.66072 0.66432 0.67281 0.68139 0.72216 0.73171 0.74927 0.76398 0.77952 0.78917 0.79074 0.80015 0.80476 0.81236 0.83597 0.84438 0.86798 0.87376 0.89173 0.90312 0.90804 0.92171 0.93086 0.96454 0.96859 0.98835 1.01049 1.02427 1.02804 1.04532 1.04766 1.04873 1.06112 1.07337 1.08149 1.09726 1.11155 1.11844 1.13701 1.14956 1.19112 1.20317 1.22365 1.25124 1.28565 1.30321 1.33792 1.40160 1.42591 1.47858 1.51894 1.63110 1.70675 1.78884 1.79524 1.82274 22.26520 22.36428 22.44548 22.51020 22.51348 22.55235 22.56660 22.57799 22.58706 22.63625 22.67012 22.69155 22.72823 22.73532 22.78806 22.79820 41.44812 41.51566 41.55915 41.56182 41.58032 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.467373 -0.401189 -0.263752 -0.266592 -0.235946 -0.090388 0.355350 0.413862 0.114137 -0.351793 -0.335530 -0.389795 -0.379063 -0.353200 -0.371489 -0.368833 -0.355576 0.319089 0.325077 -0.537496 -0.537749 0.282338 0.252949 0.267261 0.271224 0.366369 0.250975 0.247937 0.239247 0.239245 0.385808 0.220874 0.221086 0.246409 0.220232 0.222132 0.244162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.101004 -0.015380 -0.263752 -0.266592 -0.235946 -0.090388 0.355350 0.413862 0.114137 -0.069455 -0.082581 -0.122534 -0.107839 -0.102225 -0.123551 -0.129587 -0.116331 0.319089 0.325077 0.150874 0.148777 0.00000 -3.30446886e-02 -1.12007762e-01 -1.07685368e+00 2.59928073e+02 -8.63683107e+00 1.69860182e+02 -1.04629562e+01 1.19196449e+01 1.54055286e+02 -6.2545 -0.0006 0.0001 0.0001 4.1251 5.4783 15.7442 33.9680 34.2451 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 14.7465 33.9566 34.2398 58.2471 67.0912 97.5240 104.6006 125.8586 155.4103 163.3574 176.0605 222.1650 228.2354 234.6839 254.9225 284.3826 302.5544 311.1636 348.6836 352.5944 396.7342 412.6866 414.3397 424.9018 451.4807 467.7618 499.6779 523.3671 536.1210 567.1972 585.1139 587.4233 630.9467 631.9702 645.0445 688.2189 730.0600 735.5543 769.2891 775.9514 816.5365 817.6391 833.9580 842.4542 903.5483 920.1474 957.1419 958.7455 970.3610 981.7677 987.6441 988.7136 998.9653 1004.9939 1008.6933 1072.5046 1112.0033 1113.1523 1114.8519 1122.2033 1153.8798 1155.6357 1157.5753 1174.9087 1185.6124 1197.1346 1230.9513 1232.0245 1286.6438 1299.4046 1307.0991 1350.5375 1370.9871 1375.4907 1414.3339 1418.6474 1434.8070 1436.8599 1465.7005 1466.8735 1471.8030 1473.1162 1495.3897 1497.6537 1579.7543 1584.9881 1617.9473 1618.7993 1628.6671 2958.6528 2959.3547 3046.2821 3046.7537 3123.7996 3125.4287 3144.0436 3150.7663 3151.4282 3156.3306 3164.5630 3170.7901 3175.6120 3177.9621 3475.5870 3503.6465 3.6986 4.9530 3.6622 6.6400 6.9893 3.6637 4.1521 5.4100 4.1372 3.9858 3.5637 3.6524 1.2681 1.3040 4.0852 3.7053 4.1765 5.2631 5.5186 2.6161 6.1017 2.7481 2.9911 2.2039 4.0355 4.0838 3.3158 3.3370 2.7421 3.6948 2.0161 3.2519 6.7379 6.6857 4.9148 3.7354 3.8397 3.9543 5.9339 5.7868 1.3787 1.3371 1.5688 1.5160 4.2114 3.8552 1.4183 1.5549 1.3513 1.3750 8.1383 8.4197 4.9273 2.7266 2.9426 2.6243 1.2600 1.2611 1.3404 1.3712 2.2834 1.3773 1.3614 1.3434 1.3190 3.0293 3.2839 3.0917 1.7421 1.2905 1.3615 1.7329 5.7053 5.0474 4.0949 3.7896 1.1669 1.1727 1.0504 1.0500 1.0822 1.0760 2.3036 2.3700 7.3416 7.4610 6.4994 6.7621 8.2376 1.0330 1.0329 1.1039 1.1039 1.0994 1.0992 1.0873 1.0874 1.0877 1.0883 1.0951 1.0959 1.0958 1.0965 1.0648 1.0639 0.0005 0.0034 0.0025 0.0133 0.0185 0.0205 0.0268 0.0505 0.0589 0.0627 0.0651 0.1062 0.0389 0.0423 0.1564 0.1766 0.2253 0.3002 0.3953 0.1916 0.5658 0.2758 0.3026 0.2344 0.4846 0.5265 0.4878 0.5385 0.4644 0.7003 0.4067 0.6611 1.5804 1.5732 1.2049 1.0424 1.2058 1.2605 2.0690 2.0528 0.5416 0.5267 0.6428 0.6339 2.0257 1.9231 0.7656 0.8421 0.7497 0.7808 4.6772 4.8494 2.8970 1.6226 1.7640 1.7785 0.9180 0.9206 0.9815 1.0174 1.7912 1.0838 1.0748 1.0926 1.0924 2.5579 2.9318 2.7650 1.6992 1.2838 1.3706 1.8622 6.3183 5.6264 4.8261 4.4936 1.4154 1.4265 1.3295 1.3311 1.3811 1.3758 3.0351 3.1320 10.7950 11.0434 10.0243 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