Gaussian 09 GINC-KIMIK2074 CBGUSER 000284386 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.3044999999999 0 1 AuxInfo=1/0/N:19,15,16,21,20,17,18,13,14,12,11,5,6,7,8,9,10,4,1,2,3/E:(2,3)(12,13,14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:36SSSOO1O1O1O1O1O1NC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s3;s3;s1s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3030.inp" -scrdir="/scratch/" chk=000284386.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 000284386 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 32 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 5 6 11 15 7 8 11 16 4 9 10 21 14 12 13 14 17 19 18 22 23 24 25 26 27 20 28 20 29 30 31 32 33 34 35 36 1.4452 1.4384 1.7454 1.7373 1.4363 1.4556 1.744 1.7293 1.7407 1.4316 1.4413 1.7053 1.3727 1.436 1.4168 1.4195 1.4059 1.4866 1.3975 1.1004 1.1006 1.1079 1.0989 1.1015 1.1175 1.3953 1.09 1.3965 1.0912 1.1162 1.0991 1.0956 1.0914 1.1013 1.1335 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 6 6 11 7 7 7 8 8 11 4 4 4 9 9 10 3 1 1 2 11 11 13 12 12 17 4 4 12 1 1 1 22 22 23 2 2 2 25 25 26 13 13 20 14 14 20 13 13 13 30 30 31 17 17 18 3 3 3 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 6 11 15 11 15 15 8 11 16 11 16 16 9 10 21 10 21 21 14 2 12 12 13 14 14 17 19 19 12 18 18 22 23 24 23 24 24 25 26 27 26 27 27 20 28 28 20 29 29 30 31 32 31 32 32 18 33 33 34 35 36 35 36 36 120.4234 107.4124 108.5791 104.8096 109.7547 104.6842 119.8456 107.0335 109.4492 105.8009 108.5311 105.1736 104.5153 104.1082 98.5632 119.6703 113.1391 113.4924 118.7828 127.5231 115.0303 117.3514 121.8651 119.7508 118.3808 118.9674 121.1153 119.9143 117.2849 120.4247 122.2087 112.6597 113.5209 113.8578 105.8804 104.9522 105.1676 115.4331 112.6844 113.6715 105.0572 104.9896 103.9109 121.3999 119.155 119.4447 118.4484 120.4647 121.0852 110.3715 113.0109 113.552 104.8065 106.889 107.6679 120.593 119.8901 119.5167 114.9678 112.2429 115.2135 102.8822 105.9691 104.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 15 15 5 5 5 6 6 6 11 11 11 7 7 8 8 16 16 7 7 7 8 8 8 11 11 11 9 10 21 4 4 4 9 9 9 10 10 10 3 3 1 1 2 2 11 11 14 14 11 11 13 13 12 12 19 19 12 12 12 17 17 17 4 4 12 12 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 4 4 4 21 21 21 21 21 21 21 21 21 14 14 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 2 12 2 12 2 12 22 23 24 22 23 24 22 23 24 1 12 1 12 1 12 25 26 27 25 26 27 25 26 27 14 14 14 34 35 36 34 35 36 34 35 36 12 18 13 14 13 14 17 19 17 19 4 18 4 18 20 28 20 28 30 31 32 30 31 32 20 29 20 29 18 33 18 33 17 33 17 33 119.4499 -64.2228 -9.7374 166.5898 -125.2491 51.0782 -98.9007 21.437 141.7354 34.5988 154.9365 -84.7651 146.6151 -93.0472 27.2512 -53.2891 130.4577 75.5869 -100.6663 -169.643 14.1038 -71.916 48.7847 166.6727 155.6292 -83.6702 34.2178 42.7701 163.4707 -78.6412 -90.6939 35.6268 152.5956 -168.8076 -51.6701 67.5039 81.3163 -161.5462 -42.3722 -59.2818 57.8556 177.0296 -122.1573 61.0581 84.039 -95.286 -99.2401 81.435 -179.828 -0.4569 -0.4941 178.877 3.0903 179.8133 -176.2581 0.4649 0.2368 179.9973 -179.1421 0.6184 -66.1681 50.8245 173.8371 113.1972 -129.8102 -6.7976 176.4672 -3.0674 -0.1552 -179.6899 0.079 179.9446 -179.6808 0.1848 -0.1213 -179.9874 179.4103 -0.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 14196 NPrTT= 69861 LenC2= 12664 LenP2D= 38726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00300 0.00471 0.00859 0.01162 0.01219 0.01564 0.01798 0.01940 0.02011 0.02074 0.02118 0.02133 0.02151 0.02208 0.02354 0.02698 0.05294 0.06028 0.06718 0.06976 0.07023 0.07210 0.07259 0.07314 0.07443 0.07572 0.07778 0.08279 0.08791 0.08889 0.09355 0.09998 0.10809 0.12743 0.13381 0.13600 0.14872 0.15280 0.15652 0.15886 0.15987 0.16003 0.16004 0.16041 0.16075 0.16078 0.16175 0.16285 0.16356 0.16593 0.17067 0.17356 0.18049 0.18499 0.19821 0.20696 0.21910 0.22239 0.23682 0.23861 0.24470 0.25837 0.26137 0.26364 0.27723 0.30109 0.30810 0.31969 0.32085 0.32400 0.33352 0.33535 0.33634 0.33693 0.33717 0.33826 0.33906 0.33965 0.34117 0.34135 0.34397 0.34674 0.34704 0.34820 0.36267 0.39340 0.41252 0.42964 0.44109 0.44395 0.45313 0.45840 0.46345 0.50284 0.55131 0.89549 0.98488 0.99967 1.01626 1.03031 2.02611 RFO step: Lambda=-2.86117673D-07. 1 2 3 0.00150386 0.00000193 0.00000000 0.00000181 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.08711 3.07667 4.21005 3.62974 3.07504 3.09234 3.77271 3.60401 3.90708 3.06720 3.07644 3.58690 2.58384 2.65062 2.74081 2.74648 2.66480 2.86020 2.68600 2.07769 2.07698 2.07500 2.07438 2.07805 2.08028 2.68194 2.07027 2.65218 2.06737 2.08997 2.08500 2.08381 2.06919 2.07699 2.08017 2.07475 2.08183 1.80700 1.89114 1.84829 1.89311 1.93984 2.01295 1.72021 1.90749 2.15583 1.90421 1.73416 1.90535 1.92229 1.63092 2.06519 1.94063 1.95014 2.02045 1.81992 1.85412 2.18347 1.98445 2.21884 2.07418 2.06812 2.10653 2.10832 2.07238 2.10729 2.10339 1.82370 1.84809 1.83826 1.97931 1.99639 1.95970 1.84323 1.82013 1.85681 1.96341 1.99928 1.96357 2.12732 2.06841 2.08740 2.08744 2.07254 2.12316 1.93496 1.94705 1.93252 1.84453 1.89120 1.91083 2.10323 2.08930 2.09049 1.84944 1.80847 1.83400 1.99770 1.97512 1.97728 -2.02901 0.30616 2.05031 -1.89770 -0.00221 2.33296 -1.15975 0.93482 3.01400 1.12400 -3.06461 -0.98543 -3.13409 -1.03951 1.03967 -1.08216 3.06996 1.15577 -0.97529 -3.02488 1.12724 -1.07523 0.99744 3.07640 2.99243 -1.21809 0.86087 0.71485 2.78752 -1.41670 -1.18545 1.10956 3.11073 -3.07548 -0.96668 1.11232 1.25130 -2.92309 -0.84409 -1.09827 1.01053 3.08952 -2.06805 1.09010 1.59553 -1.42900 -2.57172 0.68694 -3.11328 0.00626 -0.07819 3.04134 -0.03110 3.09397 -3.05030 0.07478 0.03658 -3.11675 -3.08292 0.04693 -1.25815 0.79250 2.92533 1.86087 -2.37167 -0.23884 3.09748 -0.03425 -0.02726 3.12419 0.01164 3.13411 -3.11809 0.00438 -0.01647 -3.13893 3.11496 -0.00749 -0.00004 0.00003 0.00007 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00011 0.00006 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00009 -0.00003 -0.00011 0.00000 0.00002 -0.00005 -0.00001 0.00006 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00006 0.00007 0.00007 -0.00009 0.00003 0.00005 -0.00008 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00006 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00025 0.00024 0.00149 0.00010 0.00006 -0.00003 0.00018 -0.00034 -0.00003 0.00013 0.00003 -0.00034 -0.00016 -0.00023 0.00014 0.00008 -0.00008 -0.00002 0.00003 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0.00002 0.00012 -0.00005 0.00008 0.00006 0.00001 0.00002 -0.00006 0.00012 0.00000 -0.00009 0.00001 -0.00003 0.00007 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00006 -0.00048 0.00027 0.00051 -0.00019 -0.00020 0.00005 0.00003 -0.00062 -0.00031 0.00051 0.00023 0.00038 -0.00024 0.00048 -0.00004 0.00016 -0.00061 0.00050 -0.00022 -0.00054 0.00012 0.00003 -0.00011 0.00007 -0.00008 -0.00003 0.00010 -0.00002 0.00008 -0.00006 0.00021 -0.00011 -0.00010 0.00004 0.00025 -0.00029 -0.00035 -0.00001 0.00040 -0.00032 0.00028 0.00000 0.00004 0.00003 -0.00007 -0.00002 -0.00008 0.00010 0.00010 -0.00004 -0.00002 0.00013 0.00011 -0.00027 0.00001 -0.00007 0.00006 -0.00019 0.00007 0.00045 -0.00006 -0.00027 0.00007 0.00100 0.00067 0.00093 0.00060 0.00097 0.00063 -0.00056 -0.00046 -0.00089 -0.00042 -0.00032 -0.00075 -0.00004 0.00006 -0.00037 -0.00143 -0.00053 -0.00155 -0.00065 -0.00085 0.00005 0.00193 0.00141 0.00158 0.00194 0.00141 0.00159 0.00190 0.00138 0.00156 0.00016 0.00022 -0.00029 0.00052 0.00040 0.00070 -0.00015 -0.00026 0.00003 0.00033 0.00022 0.00051 -0.00081 -0.00039 0.00008 0.00028 -0.00068 -0.00048 -0.00027 -0.00018 -0.00047 -0.00038 0.00076 0.00034 0.00097 0.00055 0.00012 0.00000 0.00003 -0.00009 0.00344 0.00364 0.00325 0.00353 0.00373 0.00334 -0.00070 -0.00057 -0.00028 -0.00015 0.00016 0.00005 0.00028 0.00016 -0.00008 0.00004 -0.00021 -0.00010 3.08726 3.07689 4.21203 3.62983 3.07506 3.09237 3.77238 3.60374 3.90697 3.06719 3.07650 3.58658 2.58363 2.65046 2.74083 2.74651 2.66473 2.86022 2.68613 2.07765 2.07705 2.07505 2.07439 2.07807 2.08021 2.68206 2.07027 2.65210 2.06738 2.08994 2.08506 2.08379 2.06919 2.07701 2.08020 2.07476 2.08190 1.80652 1.89141 1.84880 1.89292 1.93964 2.01300 1.72024 1.90687 2.15552 1.90472 1.73439 1.90573 1.92205 1.63140 2.06515 1.94080 1.94953 2.02094 1.81971 1.85358 2.18359 1.98448 2.21873 2.07425 2.06804 2.10651 2.10842 2.07236 2.10737 2.10333 1.82391 1.84799 1.83815 1.97936 1.99664 1.95941 1.84288 1.82013 1.85722 1.96309 1.99956 1.96357 2.12736 2.06844 2.08732 2.08742 2.07246 2.12327 1.93506 1.94701 1.93250 1.84466 1.89131 1.91057 2.10324 2.08923 2.09055 1.84925 1.80854 1.83445 1.99764 1.97485 1.97735 -2.02801 0.30684 2.05124 -1.89711 -0.00124 2.33360 -1.16031 0.93436 3.01311 1.12358 -3.06494 -0.98619 -3.13412 -1.03945 1.03930 -1.08359 3.06943 1.15422 -0.97594 -3.02573 1.12729 -1.07330 0.99885 3.07798 2.99436 -1.21667 0.86246 0.71676 2.78891 -1.41514 -1.18528 1.10978 3.11044 -3.07496 -0.96628 1.11302 1.25115 -2.92335 -0.84406 -1.09794 1.01074 3.09004 -2.06886 1.08971 1.59560 -1.42873 -2.57240 0.68646 -3.11355 0.00607 -0.07865 3.04097 -0.03034 3.09431 -3.04933 0.07533 0.03670 -3.11674 -3.08289 0.04685 -1.25471 0.79614 2.92858 1.86440 -2.36794 -0.23550 3.09678 -0.03482 -0.02754 3.12405 0.01180 3.13416 -3.11781 0.00454 -0.01655 -3.13889 3.11475 -0.00759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000027 0.008057 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.997190e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 5 6 11 15 7 8 11 16 4 9 10 21 14 12 13 14 17 19 18 22 23 24 25 26 27 20 28 20 29 30 31 32 33 34 35 36 1.6336 1.6281 2.2279 1.9208 1.6272 1.6364 1.9964 1.9072 2.0675 1.6231 1.628 1.8981 1.3673 1.4026 1.4504 1.4534 1.4102 1.5136 1.4214 1.0995 1.0991 1.098 1.0977 1.0997 1.1008 1.4192 1.0955 1.4035 1.094 1.106 1.1033 1.1027 1.095 1.0991 1.1008 1.0979 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 6 6 11 7 7 7 8 8 11 4 4 4 9 9 10 3 1 1 2 11 11 13 12 12 17 4 4 12 1 1 1 22 22 23 2 2 2 25 25 26 13 13 20 14 14 20 13 13 13 30 30 31 17 17 18 3 3 3 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 6 11 15 11 15 15 8 11 16 11 16 16 9 10 21 10 21 21 14 2 12 12 13 14 14 17 19 19 12 18 18 22 23 24 23 24 24 25 26 27 26 27 27 20 28 28 20 29 29 30 31 32 31 32 32 18 33 33 34 35 36 35 36 36 119.2803 103.5336 108.3544 105.8994 108.4673 111.1449 115.3334 98.5607 109.291 123.5201 109.103 99.36 109.1683 110.1389 93.4446 118.3268 111.19 111.7351 115.763 104.2739 106.2332 125.1036 113.7008 127.1301 118.8418 118.4945 120.6955 120.7978 118.7388 120.739 120.5153 104.4902 105.8879 105.3244 113.4063 114.3848 112.2826 105.6095 104.286 106.3876 112.4949 114.5501 112.5042 121.8867 118.5109 119.599 119.6014 118.7477 121.6483 110.865 111.5578 110.7252 105.6839 108.3577 109.4828 120.5063 119.7082 119.7765 105.9648 103.6175 105.0807 114.4596 113.1661 113.2898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 6 6 15 15 5 5 5 6 6 6 11 11 11 7 7 8 8 16 16 7 7 7 8 8 8 11 11 11 9 10 21 4 4 4 9 9 9 10 10 10 3 3 1 1 2 2 11 11 14 14 11 11 13 13 12 12 19 19 12 12 12 17 17 17 4 4 12 12 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 4 4 4 21 21 21 21 21 21 21 21 21 14 14 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 2 12 2 12 2 12 22 23 24 22 23 24 22 23 24 1 12 1 12 1 12 25 26 27 25 26 27 25 26 27 14 14 14 34 35 36 34 35 36 34 35 36 12 18 13 14 13 14 17 19 17 19 4 18 4 18 20 28 20 28 30 31 32 30 31 32 20 29 20 29 18 33 18 33 17 33 17 -116.2537 17.5419 117.4741 -108.7303 -0.1267 133.6689 -66.4489 53.5613 172.6895 64.4004 -175.5894 -56.4612 -179.57 -59.5598 59.5684 -62.0033 175.8959 66.2207 -55.8801 -173.313 64.5862 -61.6062 57.1491 176.2647 171.4534 -69.7913 49.3243 40.9581 159.7134 -81.171 -67.9211 63.5729 178.232 -176.2119 -55.3867 63.731 71.6941 -167.4806 -48.3629 -62.9264 57.8989 177.0166 -118.4905 62.4581 91.4169 -81.8758 -147.3485 39.3587 -178.3775 0.3584 -4.4799 174.2561 -1.7819 177.2717 -174.7692 4.2844 2.0961 -178.5764 -176.6385 2.6889 -72.0868 45.4068 167.6088 106.6199 -135.8866 -13.6845 177.4725 -1.9624 -1.562 179.0031 0.667 179.5713 -178.6533 0.251 -0.9437 -179.8473 178.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.3044999999999 AuxInfo=1/0/N:19,15,16,21,20,17,18,13,14,12,11,5,6,7,8,9,10,4,1,2,3/E:(2,3)(12,13,14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:36SSSOO1O1O1O1O1O1NC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s3;s3;s1s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129849 0.000000 5.172651 4.097077 0.000000 3.636542 3.465460 1.740712 0.000000 1.445243 4.023534 6.303702 4.682441 0.000000 1.438427 3.184019 5.609987 4.338469 2.502645 0.000000 3.456600 1.436253 5.522646 4.822177 4.060296 3.198809 0.000000 3.629699 1.455594 3.401197 3.164115 4.848640 3.377729 2.502482 0.000000 6.126823 5.464368 1.431553 2.515664 7.179742 6.687285 6.895154 4.805103 0.000000 5.522516 3.709187 1.441275 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2.427509 3.044809 3.875564 4.106481 3.893755 4.885272 4.182720 1.402646 0.000000 3.644671 4.231326 5.217491 3.739467 3.691723 4.051591 5.049854 5.293725 5.841292 5.273654 2.388821 1.450374 0.000000 3.693709 3.582586 2.932867 1.367308 3.242779 4.935506 4.953841 3.855214 3.557255 3.544107 2.557495 1.453374 2.499917 0.000000 1.920777 3.415989 6.076342 4.440356 2.886916 2.884661 3.140016 3.536774 7.333838 6.543094 3.426373 4.396553 5.385890 4.862247 0.000000 4.942611 1.907160 4.176520 4.017024 5.808529 5.757215 2.887160 2.890980 5.610066 3.141796 2.976826 3.563218 4.476028 4.089318 5.305440 0.000000 4.772482 5.421893 5.465906 4.192388 4.404528 5.219571 6.394912 6.290756 5.695203 5.659198 3.686089 2.458371 1.410154 2.826126 6.532172 5.497857 0.000000 4.829937 4.968136 3.436679 2.424158 4.062846 5.935937 6.343217 5.189000 3.397429 4.158666 3.823176 2.496092 2.876630 1.421373 6.135228 5.219684 2.450750 0.000000 3.796226 4.616435 6.506232 4.997374 4.285930 3.584245 4.969795 5.963823 7.276165 6.370704 2.786880 2.575974 1.513555 3.893870 5.560007 4.847035 2.542635 4.388570 0.000000 5.276553 5.729058 4.725513 3.694791 4.574962 6.053099 6.946934 6.255106 4.619794 5.184391 4.249329 2.852990 2.473273 2.441479 6.860314 5.816597 1.419221 1.403475 3.857915 0.000000 5.978193 4.377265 1.898104 2.889477 5.732771 7.559787 5.761485 3.029995 2.909365 2.922625 5.255425 5.144393 6.517115 4.180383 5.708443 4.918235 6.962075 4.916849 7.684841 6.287306 0.000000 2.440294 4.513155 6.939550 5.229859 3.092569 3.074104 4.149712 4.557317 8.093286 7.537865 4.344132 5.202404 6.069158 5.621501 1.099468 6.397874 7.142213 6.790017 6.183118 7.465692 6.478668 0.000000 2.460333 3.174928 5.261730 3.794037 3.010087 3.775009 3.315439 2.816027 6.521910 5.849303 3.515937 4.330175 5.521941 4.491489 1.099089 5.062985 6.572648 5.771840 5.960005 6.687676 4.697720 1.837636 0.000000 2.451504 3.167565 6.468393 4.994036 3.769701 3.022249 2.402467 3.528901 7.855084 6.679023 3.506829 4.713754 5.660500 5.374032 1.098041 4.976773 6.928941 6.720922 5.630864 7.390557 6.121386 1.846995 1.824528 0.000000 4.945000 2.443128 4.942096 4.536378 5.903366 5.485765 3.072553 3.773458 6.254324 3.930785 2.870442 3.450042 4.033897 4.284955 5.589713 1.097713 5.103128 5.324583 4.141564 5.660512 5.870235 6.644843 5.542413 5.210736 0.000000 5.673188 2.425186 4.771662 4.853433 6.648050 6.445781 3.015963 3.123178 6.261509 3.614952 3.901269 4.623792 5.552888 5.100872 5.728650 1.099656 6.595233 6.250645 5.821516 6.900162 5.228876 6.822307 5.460989 5.251789 1.826991 0.000000 5.312332 2.456372 3.292889 3.516603 5.890396 6.305685 3.781978 2.993018 4.638218 2.107305 3.289538 3.462431 4.429973 3.629252 5.768909 1.100835 5.223136 4.604587 5.104920 5.300969 4.294639 6.847812 5.369305 5.621248 1.849585 1.829686 0.000000 5.533951 6.341555 6.514597 5.287577 5.205261 5.717142 7.187568 7.316121 6.661809 6.629393 4.547238 3.449021 2.159529 3.921548 7.373144 6.317120 1.095540 3.437501 2.729484 2.179523 8.049409 7.926301 7.512350 7.731998 5.785790 7.399250 6.097162 0.000000 5.595074 5.612200 3.202701 2.655462 4.664503 6.822390 7.073528 5.541377 2.701552 4.201417 4.718622 3.478678 3.970408 2.170922 6.708623 5.857928 3.452266 1.094005 5.481922 2.185832 4.630274 7.325521 6.202918 7.365601 6.107246 6.820679 5.114214 4.353452 0.000000 3.231284 4.806943 6.987194 5.260724 3.786789 2.689857 4.929430 6.106706 7.801878 7.012477 2.930630 2.973488 2.169425 4.276156 5.037471 5.407763 3.188328 4.863369 1.105963 4.424597 7.965068 5.509452 5.592236 5.150796 4.782345 6.330594 5.763420 3.369982 5.928369 0.000000 3.934704 4.103753 6.508399 5.163612 4.764003 3.697471 4.290572 5.607090 7.459211 6.138845 2.592498 2.807762 2.176099 4.222879 5.468923 4.146685 3.358539 4.932032 1.103333 4.581443 7.622378 6.202283 5.881299 5.333767 3.316277 5.030506 4.580118 3.624232 6.009741 1.760749 0.000000 4.831028 5.649849 7.283710 5.874972 5.190492 4.469086 5.995492 7.005941 7.907923 7.098018 3.862409 3.481857 2.165200 4.663431 6.630274 5.671497 2.645398 4.887127 1.102707 4.062143 8.595148 7.204081 7.047578 6.700249 4.871847 6.638731 5.872698 2.374550 5.963657 1.790897 1.801353 0.000000 6.290051 6.799520 5.395232 4.585581 5.459735 7.019128 8.039184 7.260412 4.979537 5.901942 5.343240 3.947843 3.455743 3.434942 7.881430 6.799282 2.180233 2.166809 4.721793 1.094968 7.000184 8.436341 7.689272 8.452117 6.634892 7.871649 6.211560 2.502989 2.521367 5.287809 5.499967 4.732606 0.000000 7.027974 5.133583 2.440988 3.889980 6.830087 8.590335 6.487755 3.760543 3.189073 3.131653 6.183489 6.076522 7.421597 5.110051 6.680793 5.408316 7.820979 5.743804 8.590787 7.095884 1.099098 7.462067 5.658767 7.014616 6.417147 5.562867 4.720262 8.892541 5.369201 8.937147 8.469557 9.473412 7.744086 0.000000 5.324485 3.525414 2.407979 2.846168 5.338594 6.864451 4.785734 2.029249 3.758343 3.054552 4.662770 4.834394 6.268106 4.145418 4.861707 4.289128 6.925280 5.149842 7.277980 6.461803 1.100779 5.690010 3.862793 5.164961 5.270676 4.516450 3.880961 8.013737 5.085663 7.489807 7.112466 8.255369 7.297520 1.849762 0.000000 5.971315 4.980933 2.427469 2.961966 5.461866 7.594392 6.314857 3.655216 2.992919 3.791817 5.584239 5.365166 6.701248 4.266970 5.705214 5.753977 7.045999 4.864135 7.929222 6.265891 1.097911 6.328870 4.668191 6.291372 6.637012 6.157849 5.156474 8.130189 4.446611 8.114677 8.002060 8.833180 6.911633 1.833811 1.836520 0.000000 0.3059311 0.2181079 0.1711225 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 69861 LenC2= 12342 LenP2D= 36856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2162.13635580070 -2161.69306121827 0.443294582426 -2162.69173002086 -0.998668802587 -2162.93447643752 -0.242746416660 -2163.37587187973 -0.441395442212 -2163.41142500742 -0.035553127689 -2163.42704556460 -0.015620557175 -2163.42919512123 -0.002149556629 -2163.42934914589 -0.000154024665 -2163.42936520805 -0.000016062158 -2163.42936938968 -0.000004181631 -2163.42925720597 0.000112183711 -2163.42925820519 -0.000000999219 -2163.42925755685 0.000000648337 -2163.42925850293 -0.000000946080 -2163.42925853497 -0.000000032038 -2163.42925853678 -0.000000001815 -2163.42925853712 -0.000000000333 -2163.42925853709 0.000000000022 -2163.42925853711 -0.000000000015 -2163.42925854 20 2.160464250613e+03 -1.033844697867e+04 3.397925692796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81265927e+00 1.11769165e+00 1.62462705e-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 16 16 16 8 8 8 8 8 8 8 7 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 -0.107395137 0.019049681 -0.019903877 -0.046735448 0.089174106 0.025731389 0.078237813 -0.069444505 0.049589664 0.030536881 -0.011402019 0.041438097 0.115385593 0.136591843 0.038925081 0.066157876 -0.181500397 -0.018239573 0.188826695 -0.033613033 -0.048000900 -0.104623186 -0.137450333 0.021201538 -0.178022465 0.051590555 0.084688954 0.038578074 0.057022618 -0.177981410 -0.034341964 0.056471883 -0.001298958 -0.002397561 0.003515748 0.001656837 0.002633891 0.002778407 -0.000208375 0.008250670 0.011287341 -0.002016935 -0.070663872 0.004739149 0.052774653 -0.050038050 0.057694578 -0.056046337 0.003960937 0.006225991 -0.001099547 -0.007988362 0.002028043 0.001565123 0.021494218 -0.001289840 0.006979425 -0.009309983 0.008292411 -0.000080215 0.040219396 -0.095753721 0.010425453 0.011507533 -0.003334608 -0.003916216 0.007007879 0.003443129 -0.006070740 0.007586173 -0.001199469 -0.007185924 0.007387955 -0.001720795 0.006423933 0.009094802 -0.011055329 0.004782996 0.009581034 -0.005802202 0.009154381 0.002211231 0.002703434 -0.000652238 -0.001963230 -0.001519051 0.000736293 -0.003441997 0.000944641 -0.005915700 0.001088112 -0.003661787 -0.003173495 -0.003120396 0.005053179 -0.002183902 -0.001584843 0.002122234 0.000013549 -0.008760723 0.010115941 -0.003941109 -0.013236237 0.016538295 -0.000556139 -0.006123308 0.011363881 0.002384224 0.188826695 0.052055809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2163.67736856320 -2163.67738532832 -0.000016765118 -2163.67735064046 0.000034687855 -2163.67738509786 -0.000034457402 -2163.67738718479 -0.000002086930 -2163.67738724847 -0.000000063681 -2163.67738728484 -0.000000036363 -2163.67738729060 -0.000000005757 -2163.67738729221 -0.000000001613 -2163.67738729235 -0.000000000146 -2163.67738729238 -0.000000000021 -2163.67738729 11 2.156131848009e+03 -9.960990007167e+03 3.214053756969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312239 -88.307600 -88.283866 -18.819050 -18.806965 -18.806260 -18.785262 -18.783443 -18.781655 -18.779366 -14.070466 -9.998350 -9.976719 -9.968461 -9.959265 -9.955025 -9.955022 -9.941751 -9.935078 -9.933836 -9.900531 -7.904402 -7.898622 -7.876601 -5.924756 -5.922548 -5.920761 -5.918692 -5.916859 -5.915539 -5.897045 -5.894836 -5.892528 -1.006171 -0.986176 -0.974681 -0.962487 -0.914653 -0.891687 -0.889056 -0.850792 -0.788418 -0.742334 -0.730300 -0.720685 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41.417597 41.429439 41.526945 191.423057 191.453544 191.498877 121.097981 121.098277 121.097902 29.117308 29.119003 29.118807 29.119372 29.119115 29.119148 29.119115 22.047668 15.955529 15.953956 15.953234 15.953314 15.955515 15.953850 15.955420 15.954535 15.953819 15.955328 18.405243 18.407073 18.404443 17.467479 17.472974 17.476856 17.470194 17.474138 17.477441 17.466532 17.471939 17.476733 2.599074 2.590136 2.640219 2.632701 2.883754 2.864733 2.877654 1.918839 1.644708 1.918504 1.898729 1.771863 1.741962 1.775298 1.521699 2.459039 2.372772 2.590872 1.659829 1.901575 1.669911 1.714338 1.505361 1.563535 1.781556 1.666453 1.449988 1.684912 1.843274 1.773040 1.700720 1.297940 1.669766 1.497949 1.548173 1.593544 1.722006 1.833123 2.007942 1.256601 1.304506 1.452517 1.484243 1.582039 1.684218 2.095823 1.685007 2.205516 2.214334 2.270262 2.358459 2.218985 2.215485 2.229770 2.309422 2.268254 2.399724 2.029313 1.825893 1.998820 2.926776 2.707690 2.843623 3.057959 2.540198 2.731010 2.037590 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2.787316 2.800524 2.935217 2.835744 2.955489 2.809470 2.819106 3.151470 2.733511 2.881937 2.844204 4.609853 4.552491 4.186883 4.000032 3.888033 4.410577 4.688747 4.731201 5.337923 13.867170 13.851315 13.854582 13.871740 13.862964 13.817921 13.867449 13.816936 13.831653 29.657639 29.664685 29.688519 57.412105 57.395270 57.395096 57.395567 57.408384 57.410703 57.398867 57.396398 57.389490 57.382158 80.063950 105.857706 105.859752 105.857578 105.856357 105.856084 105.854036 105.839479 495.183603 495.190568 495.263147 2.156131848009D+03 PT30979.600S 2018-03-30T00:52:38.000+02:00 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 S S S O O O O O O O N 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 1.280196 1.259247 1.239750 -0.515783 -0.538909 -0.535811 -0.510481 -0.588403 -0.512440 -0.562910 -0.949643 0.187565 0.462950 0.329629 -0.872112 -0.899263 -0.459413 -0.347040 -0.835422 -0.186022 -0.861426 0.312628 0.287867 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1.39715 1.43234 1.46299 1.48806 1.57092 1.73804 5.02864 5.03248 5.04491 5.06805 5.08667 5.09062 5.09844 5.13295 5.18067 7.20824 7.23654 7.27738 22.26156 22.50217 22.50992 22.51741 22.52981 22.55464 22.61379 22.64262 22.65369 22.74954 31.49974 41.36221 41.37279 41.38576 41.38989 41.41760 41.42944 41.52694 191.42306 191.45354 191.49888 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 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0.91919 0.94135 0.73353 0.02528 0.06619 0.21757 1.17433 0.81416 0.74228 0.82958 1.01256 0.74006 0.92999 0.22219 0.11165 0.17472 0.50092 0.21272 0.49828 0.21163 0.49379 0.18380 0.50029 0.22185 0.50008 0.20763 0.49037 0.17326 0.51403 0.23707 0.50697 0.21190 0.50046 0.21634 0.50449 0.25004 0.51128 0.27225 0.51360 0.24586 0.50027 0.21853 0.48737 0.15454 0.49962 0.21215 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 S S S O O O O O O O N 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 0.948588 0.986049 1.010058 -0.363317 -0.509092 -0.506897 -0.541804 -0.575097 -0.495157 -0.529089 -0.456116 0.002062 0.432025 0.311991 -0.748177 -0.754102 -0.410455 -0.328138 -0.782861 -0.187562 -0.751502 0.286356 0.290088 0.322417 0.277859 0.292289 0.336367 0.248893 0.281127 0.283199 0.245465 0.216469 0.240541 0.281197 0.358091 0.288234 0.00000 -8.51536509e-01 -1.20341882e-01 -6.02151512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1644 -0.3059 -1.5305 2.6684 -162.5664 -126.2696 -148.8669 9.6789 -9.1297 -8.7438 -16.6654 19.6314 -2.9660 9.6789 -9.1297 -8.7438 39.3036 182.5895 -59.1607 -19.5497 10.8358 6.4707 47.9149 -0.0337 11.9639 -25.0920 -4613.5030 -2949.3315 -1794.7422 123.7799 -589.8821 2.8813 -176.5185 -506.8439 -181.9606 -1017.0023 -1043.7192 -774.9488 -98.7088 -114.2943 -94.8864 0 -2163.6773873 8.85E-9 4.14E-5 -12.3903233,14.5954358,-2.2051124,7.1960565,-6.7877105,-6.5007976 C01 [X(C10H15N1O7S3)] -0.8515365 -0.1203419 -0.6021515 @ -0.000016683 0.000079791 0.000115059 0.000024206 -0.000016825 -0.000015447 -0.000129189 0.000070565 0.000179074 0.000008691 0.000022301 -0.000030554 0.000012409 -0.000006736 -0.000042867 0.000035787 -0.000016090 0.000040836 -0.000017770 0.000022683 -0.000029576 -0.000018083 -0.000027978 0.000033916 0.000090919 -0.000049228 -0.000062603 0.000013438 -0.000029459 -0.000063546 -0.000087926 -0.000085389 -0.000083863 0.000020434 0.000142392 0.000036799 -0.000010881 -0.000061960 -0.000003886 0.000039511 -0.000091308 0.000000104 -0.000017504 0.000029102 -0.000017666 -0.000033340 0.000058594 0.000004317 0.000000061 -0.000000832 -0.000023994 -0.000016985 0.000043578 -0.000005432 0.000016611 0.000006271 0.000044982 -0.000015696 -0.000017418 0.000003528 0.000034230 0.000030154 -0.000009805 0.000006788 -0.000006316 -0.000003512 -0.000008777 0.000001613 -0.000003622 0.000012310 -0.000009660 0.000010453 0.000048426 -0.000042244 0.000009672 0.000013266 -0.000005150 -0.000006726 0.000012037 -0.000017333 -0.000002142 -0.000001962 0.000002365 0.000001115 -0.000000090 -0.000004400 -0.000007768 -0.000004596 -0.000003235 -0.000006951 -0.000001115 0.000011629 -0.000029828 0.000001688 -0.000007641 -0.000005650 0.000003830 0.000004849 -0.000009780 -0.000008890 -0.000000557 0.000001619 0.000012590 -0.000005696 -0.000014722 -0.000017742 -0.000020435 -0.000001536 342.3044999999999 AuxInfo=1/0/N:19,16,20,17,18,13,14,12,11,4,7,8,2;15,5,6,1;21,9,10,3/E:(11,12);2*(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1,11.1,12.1;2*2.1,3.1,4.3/rA:36S3SS3O1O1O1O1O1O1O1N2C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000284386 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H15NO7S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.3044999999999 0 1 AuxInfo=1/0/N:19,16,20,17,18,13,14,12,11,4,7,8,2;15,5,6,1;21,9,10,3/E:(11,12);2*(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1,11.1,12.1;2*2.1,3.1,4.3/rA:36S3SS3O1O1O1O1O1O1O1N2C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5220.inp" -scrdir="/scratch/" chk=000284386-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 000284386 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 32 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000080 0.095061 0.028521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.451284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.1270460243 264 600 264 93 93 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 36 36 36 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 0 342.3044999999999 AuxInfo=1/0/N:19,16,20,17,18,13,14,12,11,4,7,8,2;15,5,6,1;21,9,10,3/E:(11,12);2*(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1,11.1,12.1;2*2.1,3.1,4.3/rA:36S3SS3O1O1O1O1O1O1O1N2C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.338022 0.000000 5.749408 4.115354 0.000000 3.816432 3.246251 2.067535 0.000000 1.633627 4.313874 5.452150 3.396230 0.000000 1.628101 4.360604 7.224747 5.310402 2.814441 0.000000 3.429558 1.627242 5.719588 4.714807 4.832614 3.961720 0.000000 4.005720 1.636395 3.404020 2.938034 4.597847 5.345223 2.757618 0.000000 6.828576 5.642320 1.623092 3.018749 6.205209 8.290596 7.254697 4.985972 0.000000 6.187983 3.788738 1.627983 3.040194 6.264358 7.489752 5.349172 3.426226 2.791480 0.000000 2.227863 1.996433 4.512634 2.958792 3.055405 3.098614 2.756963 3.204957 5.700849 4.486610 0.000000 2.945829 3.028829 4.018050 2.427509 3.044809 3.875564 4.106481 3.893755 4.885272 4.182719 1.402645 0.000000 3.644670 4.231326 5.217491 3.739467 3.691723 4.051590 5.049854 5.293725 5.841292 5.273653 2.388821 1.450373 0.000000 3.693710 3.582586 2.932867 1.367308 3.242779 4.935506 4.953841 3.855215 3.557254 3.544106 2.557495 1.453374 2.499917 0.000000 1.920777 3.415989 6.076341 4.440355 2.886916 2.884661 3.140016 3.536773 7.333839 6.543094 3.426373 4.396552 5.385890 4.862247 0.000000 4.942612 1.907159 4.176521 4.017024 5.808529 5.757214 2.887160 2.890980 5.610066 3.141797 2.976827 3.563219 4.476027 4.089319 5.305440 0.000000 4.772482 5.421893 5.465907 4.192388 4.404528 5.219571 6.394912 6.290756 5.695203 5.659198 3.686089 2.458371 1.410154 2.826126 6.532172 5.497858 0.000000 4.829937 4.968135 3.436680 2.424158 4.062846 5.935936 6.343217 5.189001 3.397429 4.158666 3.823176 2.496092 2.876630 1.421372 6.135228 5.219685 2.450750 0.000000 3.796226 4.616435 6.506232 4.997374 4.285930 3.584245 4.969796 5.963823 7.276165 6.370704 2.786880 2.575975 1.513555 3.893871 5.560007 4.847035 2.542634 4.388570 0.000000 5.276553 5.729058 4.725514 3.694791 4.574962 6.053099 6.946934 6.255106 4.619794 5.184391 4.249329 2.852990 2.473273 2.441478 6.860314 5.816597 1.419221 1.403475 3.857914 0.000000 5.978193 4.377265 1.898103 2.889477 5.732771 7.559787 5.761484 3.029995 2.909366 2.922625 5.255425 5.144393 6.517115 4.180384 5.708443 4.918235 6.962075 4.916850 7.684841 6.287306 0.000000 2.440294 4.513155 6.939549 5.229859 3.092570 3.074104 4.149711 4.557317 8.093286 7.537864 4.344131 5.202403 6.069157 5.621502 1.099467 6.397873 7.142213 6.790017 6.183118 7.465692 6.478668 0.000000 2.460333 3.174928 5.261730 3.794037 3.010087 3.775008 3.315439 2.816026 6.521910 5.849302 3.515937 4.330175 5.521940 4.491489 1.099089 5.062985 6.572648 5.771840 5.960005 6.687676 4.697720 1.837636 0.000000 2.451505 3.167566 6.468393 4.994037 3.769701 3.022249 2.402467 3.528902 7.855084 6.679024 3.506829 4.713754 5.660500 5.374033 1.098042 4.976773 6.928942 6.720922 5.630865 7.390558 6.121387 1.846994 1.824528 0.000000 4.945001 2.443128 4.942096 4.536378 5.903366 5.485765 3.072554 3.773458 6.254325 3.930786 2.870442 3.450042 4.033897 4.284956 5.589714 1.097713 5.103128 5.324583 4.141564 5.660512 5.870236 6.644843 5.542413 5.210737 0.000000 5.673188 2.425185 4.771662 4.853433 6.648050 6.445781 3.015963 3.123178 6.261509 3.614952 3.901269 4.623792 5.552888 5.100873 5.728650 1.099655 6.595234 6.250646 5.821517 6.900162 5.228875 6.822307 5.460989 5.251789 1.826991 0.000000 5.312333 2.456372 3.292889 3.516603 5.890396 6.305685 3.781978 2.993019 4.638218 2.107305 3.289539 3.462432 4.429973 3.629252 5.768910 1.100835 5.223136 4.604588 5.104921 5.300970 4.294639 6.847812 5.369305 5.621249 1.849585 1.829686 0.000000 5.533951 6.341555 6.514597 5.287576 5.205261 5.717142 7.187568 7.316121 6.661808 6.629392 4.547238 3.449021 2.159529 3.921547 7.373144 6.317120 1.095539 3.437501 2.729484 2.179523 8.049409 7.926302 7.512350 7.731999 5.785789 7.399250 6.097162 0.000000 5.595075 5.612200 3.202701 2.655462 4.664503 6.822390 7.073528 5.541376 2.701552 4.201416 4.718622 3.478678 3.970408 2.170922 6.708623 5.857928 3.452266 1.094005 5.481922 2.185832 4.630274 7.325521 6.202918 7.365601 6.107247 6.820679 5.114214 4.353452 0.000000 3.231284 4.806943 6.987193 5.260724 3.786788 2.689857 4.929431 6.106706 7.801879 7.012476 2.930630 2.973488 2.169425 4.276156 5.037471 5.407763 3.188328 4.863369 1.105964 4.424597 7.965068 5.509452 5.592236 5.150796 4.782345 6.330594 5.763421 3.369983 5.928369 0.000000 3.934704 4.103753 6.508398 5.163612 4.764003 3.697471 4.290572 5.607090 7.459211 6.138844 2.592498 2.807762 2.176099 4.222879 5.468923 4.146685 3.358539 4.932032 1.103334 4.581443 7.622378 6.202283 5.881298 5.333767 3.316276 5.030506 4.580118 3.624232 6.009741 1.760749 0.000000 4.831028 5.649849 7.283710 5.874972 5.190492 4.469085 5.995493 7.005941 7.907923 7.098018 3.862408 3.481857 2.165200 4.663432 6.630274 5.671498 2.645398 4.887127 1.102707 4.062144 8.595148 7.204081 7.047578 6.700250 4.871847 6.638732 5.872698 2.374550 5.963657 1.790897 1.801353 0.000000 6.290051 6.799520 5.395232 4.585581 5.459735 7.019127 8.039184 7.260412 4.979537 5.901942 5.343239 3.947843 3.455743 3.434942 7.881430 6.799283 2.180233 2.166809 4.721793 1.094968 7.000185 8.436341 7.689272 8.452117 6.634893 7.871649 6.211561 2.502989 2.521367 5.287809 5.499967 4.732606 0.000000 7.027975 5.133583 2.440988 3.889980 6.830087 8.590334 6.487755 3.760543 3.189073 3.131653 6.183489 6.076522 7.421597 5.110051 6.680793 5.408316 7.820979 5.743804 8.590788 7.095884 1.099098 7.462067 5.658768 7.014617 6.417147 5.562867 4.720262 8.892540 5.369201 8.937148 8.469557 9.473412 7.744086 0.000000 5.324486 3.525414 2.407978 2.846169 5.338594 6.864452 4.785734 2.029249 3.758344 3.054552 4.662771 4.834394 6.268106 4.145419 4.861708 4.289129 6.925281 5.149843 7.277981 6.461803 1.100778 5.690011 3.862794 5.164962 5.270677 4.516450 3.880961 8.013737 5.085663 7.489808 7.112466 8.255370 7.297521 1.849762 0.000000 5.971315 4.980933 2.427468 2.961967 5.461866 7.594391 6.314857 3.655216 2.992920 3.791817 5.584239 5.365166 6.701247 4.266970 5.705214 5.753977 7.046000 4.864135 7.929222 6.265891 1.097911 6.328870 4.668191 6.291373 6.637012 6.157849 5.156474 8.130189 4.446611 8.114677 8.002060 8.833180 6.911633 1.833811 1.836520 0.000000 C10H15NO7S3 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 0 342.3044999999999 AuxInfo=1/0/N:19,16,20,17,18,13,14,12,11,4,7,8,2;15,5,6,1;21,9,10,3/E:(11,12);2*(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1,11.1,12.1;2*2.1,3.1,4.3/rA:36S3SS3O1O1O1O1O1O1O1N2C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s2;s11;s12;s4s12;s1;s2;s13;s14;s13;s17s18;s3;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059311 0.2181079 0.1711225 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= 14196 NPrTT= 69861 LenC2= 12342 LenP2D= 36856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2162.19777102607 -2162.27339778783 -0.075626761762 -2153.84102187181 8.432375916022 -2162.14217839381 -8.301156521998 -2158.94260206547 3.199576328337 -2163.33964225697 -4.397040191500 -2163.31412987308 0.025512383896 -2163.14814412944 0.165985743641 -2163.66435159647 -0.516207467037 -2163.66043828010 0.003913316368 -2163.67275680322 -0.012318523113 -2163.67670353292 -0.003946729705 -2163.67678573316 -0.000082200236 -2163.67681381571 -0.000028082549 -2163.67684159435 -0.000027778639 -2163.67685688351 -0.000015289163 -2163.67723525464 -0.000378371133 -2163.67650726374 0.000727990898 -2163.67719004071 -0.000682776963 -2163.67725735812 -0.000067317411 -2163.67726248809 -0.000005129974 -2163.67726353534 -0.000001047250 -2163.67726377324 -0.000000237897 -2163.67726379883 -0.000000025592 -2163.67726380919 -0.000000010360 -2163.67726381065 -0.000000001459 -2163.67726381094 -0.000000000287 -2163.67726381100 -0.000000000064 -2163.67726381097 0.000000000030 -2163.67726381 29 2.156132590296e+03 -9.960991238980e+03 3.214054338849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 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= 780000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.75D+03 5.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.47D+03 4.14D+00. 108 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.15D+01 4.03D-01. 108 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.24D-02 1.01D-02. 94 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.23D-06 2.61D-04. 17 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 4.61D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 7.33D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.21D-13 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.154 -2.837 285.943 -1.982 13.689 193.582 1150.002 -4.515 756.880 32.037 23.722 546.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5420.400S 2018-03-30T01:15:22.000+02:00 -88.31222 -88.30758 -88.28387 -18.81905 -18.80695 -18.80626 -18.78526 -18.78344 -18.78165 -18.77937 -14.07045 -9.99834 -9.97672 -9.96846 -9.95927 -9.95502 -9.95502 -9.94174 -9.93507 -9.93383 -9.90052 -7.90439 -7.89860 -7.87660 -5.92474 -5.92253 -5.92075 -5.91867 -5.91684 -5.91552 -5.89705 -5.89484 -5.89253 -1.00617 -0.98618 -0.97468 -0.96249 -0.91465 -0.89169 -0.88905 -0.85079 -0.78841 -0.74233 -0.73030 -0.72069 -0.71527 -0.67295 -0.63952 -0.61176 -0.60817 -0.59126 -0.55219 -0.54877 -0.49596 -0.48139 -0.46788 -0.46268 -0.45482 -0.45261 -0.44558 -0.43799 -0.43610 -0.42928 -0.42756 -0.41926 -0.41426 -0.40594 -0.40456 -0.39810 -0.39164 -0.38930 -0.38519 -0.38035 -0.37070 -0.35293 -0.34303 -0.34003 -0.30962 -0.30415 -0.29302 -0.28870 -0.28293 -0.27615 -0.26843 -0.26694 -0.25916 -0.25812 -0.25676 -0.25283 -0.24732 -0.23991 -0.23397 -0.22469 -0.17578 -0.15513 -0.13665 -0.08629 -0.06498 -0.05677 -0.05320 -0.04599 -0.02964 -0.02311 -0.01356 -0.00914 0.00053 0.00864 0.06843 0.07811 0.08891 0.09134 0.09659 0.10945 0.11883 0.12848 0.13279 0.13678 0.13908 0.14792 0.14998 0.15100 0.15391 0.16025 0.16642 0.17472 0.18382 0.20424 0.21585 0.22438 0.22740 0.23172 0.23458 0.23822 0.24056 0.24503 0.24725 0.24901 0.25182 0.26000 0.27418 0.28556 0.29345 0.32374 0.33703 0.34141 0.34768 0.34995 0.36728 0.37631 0.38565 0.38906 0.40256 0.41718 0.42234 0.43956 0.44639 0.45991 0.47192 0.48669 0.48977 0.49365 0.50799 0.52739 0.53124 0.54248 0.55527 0.57803 0.58606 0.59892 0.60921 0.61683 0.62611 0.63554 0.63943 0.65085 0.65921 0.67465 0.68271 0.69016 0.69530 0.71841 0.71954 0.72159 0.73340 0.74065 0.75055 0.76295 0.76995 0.79666 0.80286 0.81120 0.82281 0.83449 0.83577 0.86488 0.86764 0.88712 0.90368 0.91259 0.91495 0.95185 0.95270 0.97180 0.97774 0.99753 1.01104 1.02961 1.04100 1.06360 1.08069 1.08654 1.09226 1.11350 1.13244 1.13539 1.15770 1.16883 1.17193 1.21806 1.22907 1.25202 1.26193 1.33509 1.34218 1.37881 1.39713 1.43234 1.46301 1.48806 1.57092 1.73806 5.02864 5.03250 5.04495 5.06805 5.08669 5.09063 5.09844 5.13293 5.18068 7.20825 7.23655 7.27740 22.26157 22.50217 22.50991 22.51740 22.52981 22.55465 22.61380 22.64262 22.65370 22.74954 31.49975 41.36222 41.37279 41.38576 41.38990 41.41760 41.42944 41.52694 191.42307 191.45354 191.49890 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 S S S O O O O O O O N 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 0.948523 0.986344 1.010402 -0.363465 -0.509059 -0.506891 -0.541827 -0.575219 -0.495191 -0.529180 -0.456140 0.002128 0.431922 0.311853 -0.748148 -0.754127 -0.410361 -0.328122 -0.782816 -0.187588 -0.751567 0.286344 0.290053 0.322416 0.277869 0.292281 0.336327 0.248856 0.281159 0.283211 0.245472 0.216466 0.240545 0.281198 0.358095 0.288234 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 S S S O O O O O O O N C C C C C C C C C C 0.948523 0.986344 1.010402 -0.363465 -0.509059 -0.506891 -0.541827 -0.575219 -0.495191 -0.529180 -0.456140 0.002128 0.431922 0.311853 0.150665 0.152350 -0.161504 -0.046963 -0.037666 0.052957 0.175960 0.00000 1.01231304e+00 -1.16763836e-02 2.77928784e-01 3.35154106e+02 -2.83726641e+00 2.85943475e+02 -1.98175777e+00 1.36889468e+01 1.93582151e+02 -13.9958 -9.2016 -5.7295 -0.0022 -0.0016 -0.0012 1.7065 39.2835 40.7742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5374 39.1440 40.7374 50.2192 53.1553 79.8074 89.8175 91.5613 105.3039 109.5224 126.0125 132.6798 137.4109 151.4787 157.0735 165.5509 169.7157 184.0156 187.0593 189.1754 197.0146 211.2725 231.9964 238.4670 248.4467 258.4386 294.4961 310.3356 316.3075 334.2327 340.2542 351.6961 360.4471 373.5386 405.8959 437.9637 494.1057 501.7913 532.5760 546.3028 557.5670 564.8905 580.4355 597.4974 694.3306 742.4232 797.1223 806.5275 811.2556 826.0711 830.5072 886.8299 895.8758 902.3396 906.3754 947.5777 975.6982 985.1002 985.6060 999.0198 1021.0795 1024.8267 1033.2515 1047.8988 1050.9382 1081.0308 1176.0631 1181.2373 1225.2266 1248.9010 1304.6799 1310.2085 1316.6034 1348.6408 1366.7341 1400.7916 1404.0012 1407.5142 1410.4967 1421.6833 1427.6714 1431.5144 1434.8832 1452.7061 1476.4836 1539.4433 1570.5260 2990.0115 3006.8368 3010.1116 3023.5530 3071.4152 3102.1530 3137.6862 3154.4030 3157.2155 3160.7289 3178.2704 3178.8846 3185.9346 3186.0553 3188.4369 8.9181 5.9594 5.5299 5.7280 6.3203 7.5093 5.7818 7.3285 6.6937 5.5821 10.4841 6.4450 1.1640 2.7319 3.7937 3.5504 4.3444 1.3597 1.6606 2.0410 1.1718 6.3974 4.0730 3.8680 3.9529 4.1686 7.8962 6.7164 7.2537 5.1024 6.5939 10.3053 9.7750 8.3007 5.4964 9.4950 6.1046 5.2510 4.5635 6.2679 5.7826 7.9512 7.9789 5.9463 7.3289 2.8449 1.7294 13.0546 13.0450 8.5256 6.2576 5.2316 4.2828 1.9871 2.2430 2.8164 1.2327 1.3674 1.2780 1.2689 2.0020 1.5688 1.5055 1.5503 1.5562 1.9912 1.2797 3.3761 4.6993 2.3042 1.1242 1.1256 1.1271 7.5233 2.4844 1.0509 1.0474 1.0918 1.1936 1.0584 2.0515 1.0560 1.0562 1.0861 1.1136 5.9051 4.8503 1.0381 1.0264 1.0253 1.0232 1.0949 1.1009 1.0880 1.1071 1.0925 1.1074 1.0984 1.1084 1.1084 1.1079 1.1079 0.0005 0.0054 0.0054 0.0085 0.0105 0.0282 0.0275 0.0362 0.0437 0.0395 0.0981 0.0668 0.0129 0.0369 0.0551 0.0573 0.0737 0.0271 0.0342 0.0430 0.0268 0.1682 0.1292 0.1296 0.1438 0.1640 0.4035 0.3811 0.4276 0.3358 0.4498 0.7510 0.7483 0.6824 0.5335 1.0731 0.8781 0.7790 0.7626 1.1021 1.0592 1.4949 1.5838 1.2507 2.0817 0.9239 0.6474 5.0033 5.0583 3.4278 2.5430 2.4242 2.0252 0.9532 1.0857 1.4900 0.6914 0.7818 0.7315 0.7462 1.2298 0.9708 0.9470 1.0030 1.0127 1.3710 1.0428 2.7755 4.1564 2.1175 1.1274 1.1385 1.1512 8.0621 2.7343 1.2150 1.2164 1.2744 1.3991 1.2604 2.4636 1.2750 1.2813 1.3505 1.4303 8.2452 7.0486 5.4679 5.4675 5.4736 5.5113 6.0856 6.2421 6.3108 6.4907 6.4161 6.5181 6.5369 6.5994 6.6286 6.6262 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