Gaussian 09 GINC-KIMIK2062 CBGUSER 000013366 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 315.15519999999987 0 1 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8834.inp" -scrdir="/scratch/" chk=000013366.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013366 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 35 35 32 32 16 16 14 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 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 17 18 13 15 14 16 11 12 9 11 23 10 12 24 10 19 20 21 22 13 14 25 26 27 28 17 29 30 18 31 32 33 34 35 36 1.7813 1.7814 1.8088 1.8084 1.8087 1.8084 1.2299 1.2299 1.4453 1.3851 1.0155 1.4379 1.3894 1.0156 1.5194 1.0952 1.0953 1.0954 1.0952 1.5107 1.5105 1.0936 1.0946 1.0919 1.0952 1.5222 1.0952 1.0951 1.5222 1.0946 1.0958 1.0947 1.0947 1.0927 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 11 10 10 12 7 7 7 10 10 19 8 8 8 9 9 21 5 5 7 6 6 8 3 3 3 11 11 25 4 4 4 12 12 27 3 3 3 17 17 29 4 4 4 18 18 31 1 1 1 15 15 33 2 2 2 16 16 35 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 23 23 12 24 24 10 19 20 19 20 20 9 21 22 21 22 22 7 13 13 8 14 14 11 25 26 25 26 26 12 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 98.5587 98.5637 123.1639 117.3534 119.4742 123.4097 117.3486 119.2314 112.176 108.9578 106.9112 109.7847 110.7438 108.1415 112.0006 107.036 109.0878 110.6993 109.7697 108.132 125.3377 121.7126 112.9451 125.0816 121.7145 113.1994 108.9269 110.757 108.9701 112.8576 107.6711 107.5405 108.9347 112.0706 108.5704 112.6599 107.3482 107.0593 112.4504 108.4954 108.8997 109.3748 109.5054 108.0109 112.4438 109.8597 107.2462 111.231 109.2381 106.5699 112.1577 106.8176 107.0596 111.1341 111.0976 108.3526 112.1507 106.0611 106.9874 112.1537 111.0106 108.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 15 15 15 13 13 13 16 16 16 14 14 14 11 11 11 23 23 23 9 9 23 23 12 12 12 24 24 24 10 10 24 24 7 7 7 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 8 8 8 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 15 15 15 14 14 14 16 16 16 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 25 26 17 29 30 12 27 28 18 31 32 10 19 20 10 19 20 5 13 5 13 9 21 22 9 21 22 6 14 6 14 8 21 22 8 21 22 8 21 22 3 25 26 3 25 26 4 27 28 4 27 28 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 -79.9972 44.691 162.7961 -176.4977 -55.3853 61.9464 -79.9984 45.3538 163.3988 -76.5008 47.9557 163.3992 89.9893 -31.7801 -148.4302 -88.9396 149.2909 32.6408 0.0062 -179.2306 178.9135 -0.3233 90.0005 -148.4978 -31.7246 -88.8199 32.6818 149.455 0.0083 -179.2259 178.8077 -0.4265 60.8822 -58.4884 -177.7848 -177.8222 62.8073 -56.4892 -58.4766 -177.8471 62.8565 -58.2904 178.2645 59.7385 120.9778 -2.4673 -120.9933 -58.2889 176.7029 59.0917 120.9744 -4.0338 -121.6449 178.0292 58.5347 -62.1932 57.4217 -62.0728 177.1994 -60.7607 179.7448 59.0169 178.0249 58.7984 -62.3539 54.3282 -64.8983 173.9494 -63.0346 177.7388 56.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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= 12880 NPrTT= 61154 LenC2= 11041 LenP2D= 32823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.80D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00234 0.00369 0.00501 0.00562 0.00692 0.00792 0.01024 0.01073 0.01310 0.01450 0.02016 0.02591 0.03234 0.03575 0.03767 0.04655 0.04847 0.05036 0.05093 0.05308 0.05349 0.05556 0.05595 0.05684 0.05734 0.06054 0.06342 0.06741 0.07216 0.07574 0.08409 0.09568 0.09761 0.09911 0.11350 0.11472 0.11655 0.12018 0.12922 0.13430 0.13868 0.13940 0.14518 0.15130 0.15588 0.15824 0.16017 0.16056 0.16221 0.17257 0.18454 0.20264 0.21478 0.22014 0.22448 0.22714 0.23124 0.23706 0.24175 0.24603 0.25035 0.25247 0.25525 0.25883 0.26430 0.27242 0.27903 0.28952 0.30182 0.30724 0.31125 0.31686 0.32460 0.34096 0.34168 0.34189 0.34192 0.34220 0.34263 0.34280 0.34287 0.34295 0.34326 0.34345 0.34420 0.34480 0.34665 0.34900 0.35265 0.38118 0.39850 0.40213 0.45159 0.45340 0.47861 0.49138 0.74330 0.86549 0.91325 1.62789 2.21650 RFO step: Lambda=-3.48317011D-07. 1 2 3 0.00247837 0.00000213 0.00000000 0.00000136 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.66306 3.66100 3.58582 3.58816 3.59760 3.57620 2.40055 2.39947 2.78509 2.61564 1.93920 2.78273 2.61349 1.93960 2.92738 2.08945 2.08369 2.08373 2.08917 2.89843 2.89687 2.08358 2.08408 2.08256 2.08409 2.87364 2.08020 2.08236 2.87070 2.08087 2.08131 2.07605 2.07491 2.07853 2.07622 1.73394 1.76354 2.11417 2.07680 2.08987 2.11434 2.07835 2.08874 1.99890 1.89086 1.89868 1.87109 1.90635 1.89556 1.98842 1.90315 1.89419 1.90950 1.87197 1.89444 2.13346 2.14580 2.00358 2.13646 2.15006 1.99667 2.00291 1.88303 1.80346 1.96740 1.88898 1.90980 1.98162 1.90660 1.79983 1.96255 1.89828 1.90703 1.88028 1.86666 1.88483 1.95822 1.96759 1.90202 1.90576 1.88957 1.83483 1.97623 1.95277 1.89837 1.90930 1.81588 1.83149 1.97998 1.97992 1.93358 1.90824 1.81785 1.81499 1.98690 1.97905 1.94101 -1.09986 1.10929 3.13079 1.63061 -2.54412 -0.49932 -0.67579 1.52996 -2.72662 -1.31367 0.84508 2.87169 1.36743 -0.71981 -2.77744 -1.84789 2.34805 0.29043 -0.11587 2.99774 3.10000 -0.06958 1.36273 -2.78195 -0.72129 -1.84256 0.29594 2.35660 -0.06441 3.07552 3.14126 -0.00200 1.13318 -1.00184 -3.05344 -3.05175 1.09642 -0.95518 -1.00098 -3.13599 1.09559 -1.11178 3.00636 0.89161 2.05802 -0.10702 -2.22178 -0.99653 3.11075 0.99620 2.14674 -0.02916 -2.14371 -3.02463 1.23988 -0.98652 1.20854 -0.81013 -3.03653 -0.94677 -2.96545 1.09134 3.07367 1.04907 -1.19319 0.96709 -1.05751 2.98341 -1.18576 3.07283 0.83057 0.00007 0.00009 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00011 -0.00020 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00017 -0.00003 -0.00008 -0.00006 -0.00002 0.00002 0.00013 -0.00006 -0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00010 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 -0.00010 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00004 0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00004 0.00000 0.00001 -0.00002 -0.00005 -0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00003 -0.00007 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00007 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00010 -0.00038 0.00004 -0.00018 0.00014 -0.00010 0.00005 0.00003 0.00002 0.00006 0.00000 -0.00007 0.00004 0.00003 -0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00010 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00031 -0.00021 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3.66336 3.66106 3.58590 3.58782 3.59781 3.57625 2.40056 2.39949 2.78501 2.61567 1.93919 2.78271 2.61350 1.93962 2.92736 2.08943 2.08372 2.08376 2.08917 2.89831 2.89686 2.08357 2.08406 2.08255 2.08409 2.87357 2.08019 2.08235 2.87068 2.08085 2.08131 2.07603 2.07493 2.07849 2.07623 1.73446 1.76341 2.11408 2.07683 2.09000 2.11418 2.07861 2.08866 1.99916 1.89058 1.89870 1.87112 1.90640 1.89546 1.98859 1.90317 1.89405 1.90953 1.87198 1.89432 2.13346 2.14578 2.00358 2.13637 2.15000 1.99682 2.00297 1.88328 1.80313 1.96738 1.88891 1.90989 1.98161 1.90657 1.79974 1.96270 1.89819 1.90707 1.88063 1.86642 1.88503 1.95794 1.96762 1.90195 1.90566 1.88961 1.83494 1.97630 1.95269 1.89834 1.90899 1.81568 1.83163 1.98013 1.97996 1.93372 1.90825 1.81780 1.81496 1.98704 1.97896 1.94100 -1.10035 1.10901 3.13056 1.62988 -2.54511 -0.50042 -0.67661 1.52931 -2.72728 -1.31401 0.84479 2.87145 1.36960 -0.71764 -2.77500 -1.84478 2.35117 0.29381 -0.11552 2.99789 3.09940 -0.07037 1.36334 -2.78116 -0.72071 -1.84184 0.29684 2.35729 -0.06480 3.07519 3.14074 -0.00245 1.13374 -1.00145 -3.05294 -3.05137 1.09663 -0.95486 -1.00067 -3.13586 1.09584 -1.11487 3.00290 0.88809 2.05512 -0.11030 -2.22510 -0.99701 3.11019 0.99555 2.14619 -0.02979 -2.14443 -3.02527 1.23959 -0.98717 1.20812 -0.81020 -3.03696 -0.94692 -2.96524 1.09118 3.07277 1.04814 -1.19416 0.96616 -1.05847 2.98241 -1.18664 3.07191 0.82961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000041 0.008565 0.002479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.256238e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 17 18 13 15 14 16 11 12 9 11 23 10 12 24 10 19 20 21 22 13 14 25 26 27 28 17 29 30 18 31 32 33 34 35 36 1.9384 1.9373 1.8975 1.8988 1.9038 1.8924 1.2703 1.2697 1.4738 1.3841 1.0262 1.4726 1.383 1.0264 1.5491 1.1057 1.1026 1.1027 1.1055 1.5338 1.533 1.1026 1.1028 1.102 1.1029 1.5207 1.1008 1.1019 1.5191 1.1012 1.1014 1.0986 1.098 1.0999 1.0987 -DE/DX = 0.0001|-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 = 0.0|-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 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 13 14 9 9 11 10 10 12 7 7 7 10 10 19 8 8 8 9 9 21 5 5 7 6 6 8 3 3 3 11 11 25 4 4 4 12 12 27 3 3 3 17 17 29 4 4 4 18 18 31 1 1 1 15 15 33 2 2 2 16 16 35 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 23 23 12 24 24 10 19 20 19 20 20 9 21 22 21 22 22 7 13 13 8 14 14 11 25 26 25 26 26 12 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 99.3477 101.0436 121.133 118.9919 119.7408 121.1427 119.0809 119.6762 114.5285 108.3383 108.7863 107.2054 109.2255 108.6078 113.9279 109.0424 108.529 109.4061 107.256 108.5432 122.238 122.945 114.7964 122.41 123.1891 114.4008 114.7581 107.8897 103.3305 112.7239 108.2304 109.4235 113.5386 109.2401 103.1228 112.4456 108.7632 109.2649 107.7321 106.9515 107.9929 112.1975 112.7347 108.9778 109.1922 108.2642 105.1281 113.2295 111.8857 108.7684 109.3951 104.0421 104.9368 113.4445 113.4411 110.7859 109.3339 104.1553 103.9914 113.8407 113.391 111.2116 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 15 15 15 13 13 13 16 16 16 14 14 14 11 11 11 23 23 23 9 9 23 23 12 12 12 24 24 24 10 10 24 24 7 7 7 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 8 8 8 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 13 15 15 15 14 14 14 16 16 16 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 25 26 17 29 30 12 27 28 18 31 32 10 19 20 10 19 20 5 13 5 13 9 21 22 9 21 22 6 14 6 14 8 21 22 8 21 22 8 21 22 3 25 26 3 25 26 4 27 28 4 27 28 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 -63.0171 63.5574 179.3812 93.4272 -145.7674 -28.6091 -38.7198 87.66 -156.2239 -75.2677 48.4194 164.5359 78.3481 -41.242 -159.1353 -105.8765 134.5335 16.6402 -6.6391 171.7576 177.6167 -3.9866 78.0788 -159.3941 -41.327 -105.5711 16.956 135.0231 -3.6906 176.2142 179.9808 -0.1145 64.9264 -57.4011 -174.9491 -174.8522 62.8203 -54.7277 -57.3518 -179.6793 62.7727 -63.7 172.252 51.0855 117.916 -6.132 -127.2985 -57.097 178.233 57.0782 122.9991 -1.671 -122.8257 -173.2988 71.0397 -56.5236 69.2443 -46.4172 -173.9805 -54.2462 -169.9077 62.529 176.1085 60.1073 -68.3646 55.4101 -60.591 170.937 -67.9389 176.0599 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 315.15519999999987 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051334 0.000000 4.398592 5.422659 0.000000 6.759750 4.398523 7.854925 0.000000 6.439751 6.704852 3.109547 7.622177 0.000000 7.370436 6.355397 7.624660 3.109573 6.293501 0.000000 5.925412 4.898394 3.709023 5.424757 2.324151 4.518479 0.000000 5.324070 5.216267 5.426440 3.715020 4.513681 2.325327 2.934459 0.000000 6.698058 5.855133 4.940251 5.247728 2.894463 3.561119 1.445297 2.452183 0.000000 6.086385 6.138191 5.251738 4.940273 3.563091 2.894468 2.460765 1.437910 1.519435 0.000000 5.857632 5.506481 2.706777 6.687089 1.229874 5.777140 1.385099 3.960627 2.489494 3.321529 0.000000 6.150760 5.432032 6.689973 2.706723 5.777290 1.229901 3.963987 1.389350 3.318800 2.489559 5.160985 0.000000 5.462993 4.872190 1.808815 7.074011 2.397509 6.780462 2.414983 4.869974 3.795843 4.571232 1.510683 6.015964 0.000000 5.689511 4.847630 7.076566 1.808726 6.780056 2.397429 4.870420 2.421882 4.567715 3.795797 6.015150 1.510545 6.575221 0.000000 2.745084 4.383150 1.808406 6.590049 3.970688 6.700197 3.710601 4.452844 4.807323 4.727231 3.308565 5.609142 2.741489 5.708858 0.000000 6.067772 2.745012 6.588137 1.808425 6.696211 3.970832 4.448089 3.715822 4.722831 4.807526 5.604893 3.308682 5.704819 2.741540 5.465343 0.000000 1.781315 5.240883 2.773060 7.435487 5.178154 7.658429 5.154700 5.398666 6.122668 5.783018 4.712565 6.501160 4.155907 6.405299 1.522194 6.470503 0.000000 5.122733 1.781392 6.288984 2.772944 7.089063 5.123754 5.049028 4.379478 5.610977 5.572149 5.960422 4.220343 5.744582 3.327633 4.959667 1.522161 5.724079 0.000000 7.464291 6.828255 5.237656 6.284765 2.601384 4.319648 2.077696 3.388874 1.095201 2.152833 2.631131 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22407 0.97363 1.01227 1.08151 0.92119 1.79200 1.79691 1.79974 0.22819 0.22791 0.22772 0.78694 0.84803 0.88347 0.72266 0.84025 0.90299 0.74381 1.22407 0.97364 1.01227 1.08046 0.92173 1.78991 1.80200 1.79676 0.22826 0.22768 0.22786 0.76132 0.91052 0.84682 0.68063 0.96719 0.82356 0.74103 1.22738 0.97723 1.00855 1.07498 0.85589 1.79588 1.80257 1.79851 0.21157 0.21016 0.21077 0.66551 0.75486 0.70333 0.49754 0.65074 0.53612 0.74104 1.22735 0.97761 1.00804 1.08084 0.84717 1.79529 1.81104 1.79015 0.21163 0.20867 0.21208 0.65810 0.86457 0.59638 0.48171 0.89513 0.29500 1.13247 0.85922 0.97361 0.83691 1.23661 1.10837 1.05723 0.37691 0.28584 0.33713 1.13247 0.85922 0.97371 0.83742 1.20178 1.16707 1.03308 0.34524 0.28872 0.36335 1.15917 0.83115 0.82801 0.68114 0.96756 1.02533 1.12572 0.08801 0.24164 0.41806 1.15916 0.83115 0.82818 0.68025 0.96954 0.97895 1.17064 0.09713 0.14895 0.50102 1.17425 0.81425 0.73607 0.60228 0.89907 0.88140 0.88806 0.15589 0.13740 0.09407 1.17424 0.81426 0.73622 0.60104 0.92866 0.83229 0.91126 0.18126 0.10672 0.09810 1.17449 0.81416 0.78970 0.19034 0.85707 0.86292 0.78827 0.04411 0.06938 0.13681 1.17450 0.81415 0.78967 0.19093 0.85001 0.90911 0.74731 0.04118 0.04458 0.16295 1.17419 0.81413 0.71491 0.82591 0.92324 0.89852 0.89495 0.24115 0.17272 0.18384 1.17418 0.81412 0.71371 0.83130 0.93579 0.89848 0.88483 0.26153 0.15634 0.17902 1.17423 0.81421 0.71705 0.75011 0.88084 0.90295 0.91071 0.17021 0.15959 0.14408 1.17424 0.81419 0.71659 0.76172 0.87542 0.89220 0.92329 0.14593 0.13406 0.21784 1.17429 0.81418 0.72601 0.77917 0.83933 0.89550 0.91854 0.11903 0.16290 0.16609 1.17435 0.81413 0.73433 0.73654 0.81882 0.92562 0.89963 0.13592 0.14546 0.19518 0.51132 0.22470 0.51653 0.23534 0.51636 0.23553 0.51125 0.22443 0.49899 0.19354 0.49926 0.19180 0.51386 0.22780 0.50578 0.18718 0.51609 0.23494 0.50538 0.18429 0.51084 0.21159 0.51602 0.23084 0.51417 0.23572 0.50934 0.19933 0.51097 0.20968 0.51144 0.21024 0.51604 0.21341 0.51054 0.19637 -0.2044 -2.6176 0.6841 2.7132 -163.4705 -151.4615 -132.0986 1.6180 0.7319 2.6052 -14.4603 -2.4513 16.9116 1.6180 0.7319 2.6052 13.8428 173.8911 -5.9862 -27.7113 -29.2165 -3.3192 -10.5367 75.7567 1.8909 2.0167 -6148.4650 -3481.7786 -1601.4203 29.9980 121.8748 25.9122 -38.7856 155.3774 -19.1138 -1631.9021 -1077.5326 -884.8173 51.9870 32.9762 57.7968 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 0 315.15519999999987 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096518 0.000000 4.550229 4.872585 0.000000 5.265297 4.560537 8.097130 0.000000 5.140550 5.543584 3.404984 7.691157 0.000000 5.585143 5.357423 7.719370 3.330246 5.932165 0.000000 4.657457 3.507773 3.877797 5.720644 2.324953 4.326182 0.000000 3.465486 4.694398 5.773107 3.902930 4.306413 2.325369 3.112475 0.000000 5.109837 4.457099 5.187213 5.498442 2.833166 3.303792 1.473806 2.533484 0.000000 4.335359 5.185642 5.572370 5.174739 3.294926 2.832377 2.543117 1.472557 1.549102 0.000000 4.782841 4.313711 2.896690 6.913394 1.270314 5.549526 1.384136 4.003358 2.489448 3.276996 0.000000 4.355583 4.873525 6.931172 2.881893 5.528955 1.269745 3.993982 1.382998 3.262523 2.487487 5.110680 0.000000 5.146679 4.055112 1.897534 7.512111 2.466857 6.710474 2.459480 5.143300 3.845471 4.681564 1.533783 6.184633 0.000000 4.153982 5.075403 7.465573 1.903767 6.657356 2.468445 5.079116 2.452412 4.635838 3.842534 6.138205 1.532958 6.996294 0.000000 2.833294 4.084789 1.898771 6.604995 4.012500 6.724119 3.759762 4.688002 4.922181 4.957068 3.345861 5.743166 2.894199 5.976131 0.000000 5.195948 2.830122 6.916697 1.892442 6.640959 3.434859 4.441746 3.742691 4.513603 4.707700 5.674511 3.104422 6.096551 2.930175 5.683072 0.000000 1.938406 4.986378 2.770658 6.517392 3.719724 6.252901 3.855887 3.993479 4.650341 4.247866 3.454450 5.198127 3.613493 5.478472 1.520662 5.932813 0.000000 4.261474 1.937320 5.783923 2.789113 6.177787 4.395861 4.137673 3.851611 4.649320 4.838702 5.126731 3.704874 5.261871 3.432863 4.432786 1.519108 4.894391 0.000000 5.956693 5.357752 5.532675 6.542801 2.626079 4.051846 2.102398 3.446292 1.105692 2.153039 2.659554 4.184569 4.085929 5.628534 5.591311 5.558732 5.276729 5.723721 0.000000 5.659826 4.243946 5.967412 4.964968 3.874200 2.738732 2.105848 2.771451 1.102641 2.177257 3.358489 3.013041 4.525422 4.384896 5.582180 3.913817 5.444645 4.362452 1.793439 0.000000 4.046728 5.680873 5.087922 5.988837 2.728564 3.870824 2.786430 2.108040 2.179605 1.102663 3.036339 3.359663 4.447638 4.532394 4.599909 5.544112 3.680624 5.432311 2.494525 3.085943 0.000000 5.230301 6.071729 6.624458 5.503528 4.049121 2.613391 3.453580 2.103647 2.153599 1.105541 4.196805 2.661492 5.661767 4.108784 6.054066 5.242144 5.272367 5.626656 2.408418 2.492194 1.792608 0.000000 4.724739 2.511780 3.986803 5.246495 3.235844 4.394301 1.026179 3.398072 2.165921 3.212223 2.092392 4.044160 2.586698 4.935194 3.690964 3.752997 4.098623 3.365378 2.933703 2.347643 3.612501 4.118001 0.000000 2.452268 4.676369 5.312036 4.062632 4.368591 3.235728 3.395574 1.026390 3.201564 2.165902 4.054297 2.090870 5.018518 2.574325 4.017928 3.988193 3.200628 3.743043 4.111253 3.596053 2.353054 2.937488 3.628932 0.000000 5.316035 3.149549 2.470164 7.044518 3.368176 6.593389 2.554332 5.245063 4.015171 4.983474 2.207875 6.100765 1.102584 6.805474 3.055416 5.478596 4.053164 4.609751 4.422972 4.452599 4.968087 5.972634 2.232948 5.156877 0.000000 6.174121 4.923084 2.404563 8.527595 2.726504 7.537980 3.212381 6.068698 4.469074 5.424340 2.151075 7.114909 1.102850 8.017075 3.838678 7.050598 4.525726 6.278943 4.462250 5.152088 5.140023 6.316745 3.422723 6.010686 1.800199 0.000000 3.205040 5.040987 6.933685 2.494303 6.496615 3.368428 5.113279 2.536746 4.899011 4.006880 5.993256 2.203293 6.737421 1.102044 5.306013 3.359855 4.739313 3.371065 5.912036 4.862285 4.463044 4.464476 4.986507 2.201995 6.600700 7.799252 0.000000 4.906628 6.149208 8.469939 2.407070 7.487813 2.772021 6.027971 3.185821 5.412659 4.470672 7.077214 2.157278 8.019200 1.102852 6.969235 3.819473 6.344431 4.467450 6.321860 5.131995 5.143690 4.502899 5.956507 3.358449 7.872989 9.023599 1.797995 0.000000 3.117489 4.547206 2.456806 7.035117 5.070073 7.561810 4.813318 5.546841 5.983545 5.965557 4.416163 6.515558 3.776867 6.532672 1.100794 6.202260 2.188376 4.816835 6.683999 6.588696 5.611276 7.055492 4.636564 4.783662 3.816315 4.631372 5.757195 7.504483 0.000000 2.985583 2.991535 2.472295 5.760215 4.096714 6.040810 3.206278 4.231875 4.408480 4.611415 3.162778 5.122709 2.765445 5.349436 1.101939 4.679098 2.195875 3.418220 5.199578 4.894457 4.501674 5.710897 2.889622 3.689235 2.575433 3.821397 4.799751 6.403142 1.793032 0.000000 5.315483 2.999756 6.732604 2.469824 5.962286 2.659283 3.738519 3.194600 3.592308 3.916487 5.067087 2.579099 5.689043 2.960215 5.695400 1.101150 5.837172 2.199943 4.589775 2.877349 4.847542 4.370391 3.168401 3.685922 5.164430 6.581111 3.550375 3.834981 6.382810 4.721227 0.000000 6.218038 3.097283 7.647429 2.425343 7.473382 4.182563 5.196128 4.796879 5.302500 5.668659 6.441132 4.073042 6.741611 3.863409 6.503767 1.101380 6.903906 2.183587 6.285667 4.574576 6.545447 6.144638 4.407614 5.085958 5.999240 7.631686 4.356747 4.624154 6.962810 5.449721 1.790526 0.000000 2.449028 6.024289 3.087684 7.461044 4.254754 7.180594 4.820104 4.873392 5.566297 5.059816 4.225419 6.105166 4.299185 6.330791 2.201968 6.988051 1.098599 5.923701 6.083756 6.428985 4.332543 6.015269 5.137766 4.038678 4.864730 5.067109 5.514611 7.114591 2.504475 3.122084 6.913713 7.965325 0.000000 2.461748 5.038228 2.950568 6.456834 2.787775 5.644353 3.141032 3.386085 3.766237 3.338389 2.713122 4.706980 3.291277 5.274458 2.201461 5.826241 1.097997 5.010171 4.292799 4.664262 2.666166 4.341606 3.620065 2.778818 3.880461 4.156574 4.700186 6.114194 3.119047 2.604482 5.530853 6.825394 1.807944 0.000000 3.174444 2.450558 5.174469 3.016718 5.547559 4.210170 3.751266 3.133895 4.265072 4.200995 4.610215 3.274698 4.855897 3.026421 3.660276 2.206404 3.907132 1.099911 5.351150 4.212157 4.648472 5.067997 3.181027 2.813052 4.402716 5.932774 2.698606 4.105279 4.097025 2.765138 2.605125 3.121723 4.920233 4.049098 0.000000 4.652386 2.447360 6.292280 3.086294 7.110128 5.326128 5.147214 4.806958 5.737450 5.879002 6.035658 4.601793 5.985315 4.032270 4.845769 2.200005 5.429611 1.098687 6.808874 5.456125 6.419514 6.669861 4.338729 4.574036 5.266275 6.996163 3.849587 4.975385 4.993383 3.884701 3.125097 2.503671 6.381244 5.729644 1.814218 0.000000 0.3482566 0.1811156 0.1753056 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= 227 227 227 231 232 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 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= 12880 NPrTT= 61154 LenC2= 11247 LenP2D= 33721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.91D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2366.50595902439 -2366.31905512592 0.186903898467 -2366.72803721999 -0.408982094066 -2366.66103353015 0.067003689840 -2366.84464236978 -0.183608839630 -2366.89062186187 -0.045979492087 -2366.89133478007 -0.000712918201 -2366.89143929056 -0.000104510494 -2366.89146658478 -0.000027294212 -2366.89180932100 -0.000342736223 -2366.89180948157 -0.000000160568 -2366.89180979637 -0.000000314802 -2366.89181010673 -0.000000310358 -2366.89181025490 -0.000000148178 -2366.89181025630 -0.000000001392 -2366.89181025643 -0.000000000135 -2366.89181025641 0.000000000020 -2366.89181025645 -0.000000000040 -2366.89181026 18 2.360521309942e+03 -9.449399093805e+03 2.795498366569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. -8.04171570e-02 -1.02984125e+00 2.69150826e-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 17 17 16 16 8 8 7 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 1 1 1 -0.031121604 -0.019111413 -0.014025415 0.035549551 -0.004845009 0.025397986 0.047060140 -0.005603174 -0.003863054 -0.037714958 -0.010585566 0.007026564 0.015844355 0.039543171 -0.022187256 -0.022302827 0.041839970 0.004871985 0.005851634 -0.003758610 0.001874104 -0.010849571 -0.011367427 -0.000417288 -0.001528144 0.009917263 0.006721355 0.002622384 0.009809428 -0.009201926 -0.024087454 -0.027302017 0.020866507 0.030657789 -0.027665706 -0.008553466 -0.007953703 0.007406257 0.014877058 0.005642979 0.004322079 -0.021241601 -0.024090490 -0.013183159 -0.007841769 0.016325380 -0.005461822 0.017900842 0.032250023 0.018376068 0.011817723 -0.027330286 0.000459647 -0.021630282 0.003303549 0.005029076 -0.000405280 -0.007650265 0.003760125 0.000032713 0.006986567 0.004539154 -0.001720607 -0.003906639 0.004359911 -0.001470244 0.000677461 -0.004313360 0.003427434 0.000467153 -0.005040072 -0.001852619 -0.003800752 -0.006289164 0.003453255 0.007133360 -0.000631977 0.001497160 0.004412303 -0.006719487 -0.000627355 -0.006228485 -0.002165674 -0.001228574 -0.004445042 -0.004851061 0.004260439 -0.005823072 0.003681452 -0.004563030 0.005599550 0.004903280 -0.001108153 -0.003000522 0.001027551 0.004206192 0.003334927 -0.001830194 0.002806917 0.002362780 0.002995057 -0.002789165 -0.000275603 0.000095899 -0.006536075 -0.003972467 -0.001340493 0.000224927 0.047060140 0.014237034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2366.93852430529 -2366.93856147117 -0.000037165875 -2366.93856113060 0.000000340564 -2366.93856170213 -0.000000571527 -2366.93856177969 -0.000000077558 -2366.93856180562 -0.000000025927 -2366.93856180580 -0.000000000180 -2366.93856180576 0.000000000035 -2366.93856180574 0.000000000025 -2366.93856181 9 2.359009732111e+03 -9.583853295528e+03 2.863898361406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715569 -100.715303 -88.104966 -88.103414 -18.745088 -18.744765 -14.041769 -14.041293 -10.017103 -10.016274 -9.983170 -9.981654 -9.955309 -9.953405 -9.950631 -9.950141 -9.947377 -9.947178 -9.194015 -9.193763 -7.705150 -7.703604 -7.018818 -7.018499 -7.006884 -7.006745 -7.006424 -7.006118 -5.728723 -5.727271 -5.724065 -5.722527 -5.713722 -5.712092 -0.959796 -0.958044 -0.863654 -0.848543 -0.796686 -0.795619 -0.752173 -0.750274 -0.714833 -0.697499 -0.678950 -0.633215 -0.616349 -0.595394 -0.567144 -0.558994 -0.544550 -0.538048 -0.477153 -0.475568 -0.462828 -0.460729 -0.447860 -0.431140 -0.426170 -0.411182 -0.408693 -0.406032 -0.403214 -0.400553 -0.390068 -0.379861 -0.373004 -0.369362 -0.363636 -0.358296 -0.347986 -0.346229 -0.339748 -0.327043 -0.319871 -0.301670 -0.297534 -0.285775 -0.284517 -0.281289 -0.278864 -0.242867 -0.226420 -0.222824 -0.217886 -0.212037 -0.209412 -0.070662 -0.067824 -0.059430 -0.056500 -0.004184 0.000212 0.013687 0.015069 0.034134 0.046155 0.067250 0.086533 0.089301 0.092025 0.100831 0.103895 0.111190 0.112988 0.116267 0.120865 0.134957 0.140801 0.142943 0.147321 0.150993 0.166381 0.170679 0.176394 0.178335 0.188835 0.190415 0.199390 0.202004 0.218078 0.218651 0.231663 0.238091 0.245494 0.253304 0.256907 0.264357 0.272741 0.282863 0.289059 0.296553 0.301033 0.314709 0.320885 0.327949 0.334031 0.343796 0.360755 0.370054 0.376999 0.384258 0.388073 0.389530 0.392195 0.412604 0.427913 0.436505 0.449446 0.461422 0.480268 0.489011 0.498004 0.500023 0.527203 0.557493 0.561080 0.568135 0.584564 0.591833 0.605662 0.610607 0.614390 0.628439 0.636994 0.663296 0.668463 0.684277 0.690235 0.703414 0.704760 0.730356 0.737521 0.750751 0.755506 0.767862 0.791855 0.818926 0.831631 0.848997 0.853079 0.874280 0.897596 0.901660 0.916909 0.949616 0.954406 0.965843 0.976639 0.989094 0.996751 1.028808 1.045102 1.063099 1.067360 1.079714 1.092861 1.104725 1.115123 1.157211 1.168939 1.174681 1.187240 1.206230 1.214005 1.230046 1.250661 1.267694 1.303281 1.331977 1.440522 1.479442 1.720871 1.738345 5.124911 5.126014 5.136530 5.137184 5.195725 5.200967 5.886707 5.896793 5.906231 5.915172 5.950548 5.955646 7.378887 7.391194 8.683666 8.686179 22.395404 22.405024 22.454412 22.461375 22.507678 22.567686 22.584651 22.595037 22.604440 22.606407 31.467116 31.479911 41.563463 41.568986 191.615147 191.631144 217.555287 217.557666 137.017145 137.017147 121.096318 121.096342 29.117414 29.117469 22.045717 22.045566 15.957931 15.958149 15.958161 15.957941 15.956905 15.956718 15.955725 15.955758 15.958908 15.958142 21.398679 21.398665 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0.71405 0.84880 0.91402 0.85972 0.88223 0.23488 0.17432 0.19278 1.17431 0.81415 0.71353 0.84482 0.92881 0.87635 0.85219 0.24939 0.16857 0.18636 1.17433 0.81422 0.71867 0.76801 0.86651 0.91444 0.86501 0.17721 0.22112 0.09877 1.17433 0.81421 0.71885 0.77506 0.84449 0.93662 0.86746 0.10770 0.20469 0.19657 1.17458 0.81399 0.74490 0.75426 0.74478 0.92417 0.88088 0.16594 0.21211 0.10637 1.17458 0.81402 0.74496 0.74238 0.80051 0.93765 0.81219 0.09942 0.19847 0.18698 0.50843 0.23801 0.51151 0.23504 0.51160 0.23709 0.50819 0.23533 0.48487 0.20016 0.48484 0.19668 0.50837 0.22249 0.50222 0.20615 0.51036 0.22418 0.50252 0.20350 0.50804 0.20805 0.50586 0.21810 0.50601 0.19826 0.50701 0.20405 0.50857 0.19638 0.51009 0.18087 0.50957 0.20804 0.50857 0.19957 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 Cl Cl S S O O N 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 H H H -0.117666 -0.112010 0.224392 0.230293 -0.260731 -0.258430 -0.363595 -0.362235 -0.372038 -0.375014 0.294951 0.289807 -0.809241 -0.808492 -0.618298 -0.639972 -0.521993 -0.511172 0.253564 0.253456 0.251312 0.256481 0.314975 0.318486 0.269139 0.291630 0.265467 0.293977 0.283910 0.276038 0.295734 0.288939 0.295050 0.309035 0.282387 0.291861 0.00000 1.58273288e-01 -1.05939581e+00 2.07123627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4023 -2.6927 0.5265 2.7730 -159.6226 -143.0499 -133.3735 0.2487 1.2448 3.0237 -14.2739 2.2988 11.9751 0.2487 1.2448 3.0237 10.3643 133.7227 -36.6042 -1.7326 -2.5725 -3.7729 -11.5328 63.1463 1.6341 16.9781 -5912.2196 -2101.0558 -1887.7606 -90.7202 -142.6335 -161.6590 22.7346 -130.1515 63.0464 -1369.5383 -1067.4508 -679.6719 95.7617 -77.5474 7.0901 0 -2366.9385618 5.55E-9 2.848E-5 -10.6122984,1.7090837,8.9032148,0.1848918,0.9255067,2.2480342 C01 [X(C10H18Cl2N2O2S2)] 0.1582733 -1.0593958 0.2071236 @ -0.000050700 -0.000049943 -0.000008946 0.000079715 0.000017745 0.000045872 -0.000036820 -0.000059347 -0.000014795 -0.000035210 -0.000039838 -0.000024893 -0.000008214 0.000022064 0.000016535 0.000003235 0.000022213 0.000011077 -0.000000464 0.000041490 0.000047405 -0.000003864 0.000026095 -0.000007163 0.000065435 -0.000023727 -0.000005804 -0.000041118 0.000022368 -0.000024331 -0.000009976 -0.000029041 -0.000024885 0.000028094 -0.000035657 -0.000020919 -0.000008607 0.000012461 0.000025776 0.000012328 0.000030363 -0.000013946 -0.000022035 0.000079701 0.000051862 0.000060288 0.000018726 0.000022413 0.000063890 0.000034140 0.000004843 -0.000099086 -0.000009735 -0.000097506 0.000001643 -0.000006905 0.000016687 -0.000005183 0.000000466 -0.000003550 -0.000011456 0.000007972 0.000006051 -0.000013120 -0.000020836 -0.000009957 -0.000006572 -0.000009626 0.000001870 0.000006639 -0.000025435 -0.000005577 -0.000005756 0.000025253 0.000004083 0.000002185 -0.000003111 -0.000012371 -0.000003706 -0.000007763 -0.000006790 0.000001300 -0.000017037 -0.000001721 0.000027703 0.000006524 0.000003240 0.000020583 -0.000002874 -0.000015757 -0.000003564 -0.000013925 0.000002199 -0.000002785 -0.000008643 -0.000001277 -0.000015493 -0.000005355 0.000001593 0.000009336 0.000008204 0.000012212 -0.000008011 -0.000005535 0.000011192 0.000009368 -0.000001451 0.000015278 315.15519999999987 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000013366 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18Cl2N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.15519999999987 0 1 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10757.inp" -scrdir="/scratch/" chk=000013366-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 000013366 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 35 35 32 32 16 16 14 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 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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| 0.000263 0.000076 0.039812 0.013223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.0066760017 248 552 248 87 87 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 0 315.15519999999987 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096517 0.000000 4.550229 4.872585 0.000000 5.265297 4.560537 8.097130 0.000000 5.140550 5.543584 3.404984 7.691158 0.000000 5.585142 5.357422 7.719369 3.330245 5.932165 0.000000 4.657457 3.507773 3.877797 5.720645 2.324953 4.326182 0.000000 3.465486 4.694397 5.773107 3.902930 4.306414 2.325369 3.112476 0.000000 5.109836 4.457098 5.187212 5.498442 2.833166 3.303792 1.473805 2.533485 0.000000 4.335359 5.185642 5.572370 5.174739 3.294927 2.832377 2.543117 1.472557 1.549102 0.000000 4.782840 4.313711 2.896690 6.913394 1.270314 5.549526 1.384137 4.003359 2.489448 3.276996 0.000000 4.355583 4.873525 6.931172 2.881893 5.528956 1.269745 3.993982 1.382998 3.262523 2.487487 5.110680 0.000000 5.146678 4.055111 1.897534 7.512111 2.466857 6.710474 2.459480 5.143301 3.845471 4.681564 1.533782 6.184633 0.000000 4.153982 5.075403 7.465573 1.903767 6.657356 2.468445 5.079116 2.452412 4.635839 3.842535 6.138205 1.532959 6.996295 0.000000 2.833295 4.084789 1.898770 6.604995 4.012501 6.724119 3.759763 4.688003 4.922181 4.957069 3.345861 5.743166 2.894200 5.976132 0.000000 5.195948 2.830122 6.916697 1.892442 6.640960 3.434859 4.441747 3.742691 4.513603 4.707701 5.674512 3.104422 6.096551 2.930176 5.683073 0.000000 1.938406 4.986377 2.770658 6.517392 3.719725 6.252901 3.855887 3.993479 4.650341 4.247867 3.454450 5.198127 3.613493 5.478471 1.520663 5.932813 0.000000 4.261474 1.937321 5.783923 2.789113 6.177787 4.395860 4.137673 3.851611 4.649320 4.838702 5.126731 3.704873 5.261871 3.432862 4.432787 1.519108 4.894391 0.000000 5.956693 5.357751 5.532675 6.542801 2.626079 4.051845 2.102398 3.446292 1.105692 2.153038 2.659554 4.184569 4.085929 5.628534 5.591311 5.558731 5.276729 5.723720 0.000000 5.659826 4.243946 5.967412 4.964968 3.874200 2.738732 2.105848 2.771452 1.102641 2.177257 3.358490 3.013041 4.525422 4.384897 5.582180 3.913817 5.444645 4.362452 1.793439 0.000000 4.046728 5.680873 5.087922 5.988838 2.728564 3.870824 2.786429 2.108041 2.179605 1.102663 3.036338 3.359664 4.447637 4.532395 4.599910 5.544112 3.680624 5.432311 2.494524 3.085943 0.000000 5.230301 6.071729 6.624458 5.503528 4.049122 2.613391 3.453579 2.103647 2.153599 1.105540 4.196805 2.661492 5.661766 4.108784 6.054067 5.242144 5.272367 5.626656 2.408417 2.492194 1.792608 0.000000 4.724738 2.511779 3.986803 5.246495 3.235844 4.394301 1.026179 3.398071 2.165920 3.212223 2.092392 4.044160 2.586698 4.935194 3.690965 3.752997 4.098622 3.365377 2.933703 2.347643 3.612501 4.118000 0.000000 2.452268 4.676368 5.312036 4.062632 4.368592 3.235727 3.395574 1.026389 3.201564 2.165902 4.054297 2.090870 5.018518 2.574325 4.017928 3.988193 3.200628 3.743043 4.111253 3.596053 2.353054 2.937488 3.628932 0.000000 5.316035 3.149548 2.470164 7.044519 3.368177 6.593389 2.554332 5.245064 4.015171 4.983474 2.207875 6.100766 1.102585 6.805474 3.055416 5.478596 4.053164 4.609752 4.422972 4.452599 4.968087 5.972634 2.232949 5.156877 0.000000 6.174120 4.923083 2.404564 8.527596 2.726504 7.537980 3.212381 6.068698 4.469074 5.424340 2.151074 7.114909 1.102849 8.017075 3.838678 7.050598 4.525726 6.278943 4.462250 5.152088 5.140023 6.316745 3.422723 6.010686 1.800199 0.000000 3.205040 5.040987 6.933685 2.494303 6.496616 3.368428 5.113279 2.536747 4.899011 4.006880 5.993257 2.203293 6.737422 1.102044 5.306014 3.359855 4.739313 3.371065 5.912036 4.862285 4.463046 4.464477 4.986507 2.201995 6.600701 7.799252 0.000000 4.906628 6.149208 8.469939 2.407070 7.487814 2.772021 6.027971 3.185821 5.412659 4.470673 7.077214 2.157278 8.019200 1.102852 6.969235 3.819473 6.344431 4.467449 6.321860 5.131995 5.143691 4.502899 5.956507 3.358449 7.872990 9.023599 1.797995 0.000000 3.117488 4.547206 2.456806 7.035117 5.070073 7.561809 4.813318 5.546841 5.983544 5.965558 4.416162 6.515558 3.776867 6.532672 1.100794 6.202260 2.188376 4.816835 6.683999 6.588696 5.611276 7.055491 4.636563 4.783661 3.816315 4.631372 5.757195 7.504483 0.000000 2.985583 2.991534 2.472294 5.760215 4.096714 6.040810 3.206279 4.231876 4.408480 4.611415 3.162778 5.122710 2.765445 5.349437 1.101939 4.679098 2.195875 3.418221 5.199578 4.894457 4.501674 5.710897 2.889621 3.689236 2.575433 3.821397 4.799752 6.403142 1.793032 0.000000 5.315483 2.999756 6.732604 2.469824 5.962287 2.659283 3.738519 3.194600 3.592308 3.916487 5.067088 2.579099 5.689043 2.960216 5.695401 1.101151 5.837173 2.199943 4.589775 2.877348 4.847542 4.370390 3.168401 3.685922 5.164430 6.581111 3.550375 3.834981 6.382810 4.721228 0.000000 6.218038 3.097283 7.647429 2.425343 7.473382 4.182563 5.196128 4.796879 5.302499 5.668659 6.441132 4.073041 6.741611 3.863409 6.503767 1.101379 6.903905 2.183587 6.285667 4.574576 6.545447 6.144637 4.407614 5.085957 5.999240 7.631686 4.356747 4.624154 6.962810 5.449722 1.790525 0.000000 2.449028 6.024289 3.087684 7.461044 4.254754 7.180594 4.820105 4.873392 5.566297 5.059817 4.225419 6.105166 4.299186 6.330791 2.201969 6.988052 1.098599 5.923701 6.083756 6.428985 4.332543 6.015269 5.137766 4.038678 4.864730 5.067109 5.514612 7.114591 2.504475 3.122084 6.913714 7.965326 0.000000 2.461748 5.038228 2.950568 6.456835 2.787775 5.644353 3.141033 3.386086 3.766237 3.338390 2.713122 4.706980 3.291277 5.274458 2.201462 5.826242 1.097997 5.010172 4.292799 4.664263 2.666166 4.341606 3.620066 2.778818 3.880462 4.156574 4.700186 6.114194 3.119047 2.604483 5.530853 6.825395 1.807944 0.000000 3.174444 2.450557 5.174469 3.016718 5.547560 4.210169 3.751266 3.133895 4.265072 4.200995 4.610215 3.274698 4.855897 3.026421 3.660277 2.206404 3.907132 1.099910 5.351149 4.212157 4.648472 5.067996 3.181026 2.813052 4.402717 5.932774 2.698606 4.105279 4.097026 2.765138 2.605125 3.121722 4.920234 4.049099 0.000000 4.652386 2.447360 6.292280 3.086295 7.110128 5.326128 5.147215 4.806958 5.737450 5.879002 6.035658 4.601793 5.985315 4.032270 4.845769 2.200005 5.429611 1.098687 6.808874 5.456125 6.419514 6.669861 4.338729 4.574036 5.266275 6.996162 3.849588 4.975385 4.993383 3.884702 3.125097 2.503670 6.381245 5.729645 1.814218 0.000000 C10H18Cl2N2O2S2 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 0 315.15519999999987 AuxInfo=1/0/N:17,18,9,10,15,16,13,14,11,12,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36ClClSSO1O1NNCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5s7;s6s8;s3s11;s4s12;s3;s4;s1s15;s2s16;s9;s9;s10;s10;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482567 0.1811156 0.1753056 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= 12880 NPrTT= 61154 LenC2= 11247 LenP2D= 33721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.91D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 231 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2366.55581786760 -2365.31819442777 1.237623439823 -2366.27439998915 -0.956205561372 -2366.90832219685 -0.633922207700 -2366.92247841362 -0.014156216777 -2366.93423218682 -0.011753773202 -2366.93507609595 -0.000843909129 -2366.93811107211 -0.003034976156 -2366.93845635859 -0.000345286477 -2366.93850729118 -0.000050932594 -2366.93851430411 -0.000007012933 -2366.93860996168 -0.000095657566 -2366.93861077090 -0.000000809219 -2366.93861053699 0.000000233911 -2366.93861086266 -0.000000325674 -2366.93861089669 -0.000000034031 -2366.93861089730 -0.000000000611 -2366.93861089734 -0.000000000038 -2366.93861089728 0.000000000058 -2366.93861090 19 2.359009536417e+03 -9.583853478628e+03 2.863898655313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 402652572 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= 790000000 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= 1.40D-14 1.00D-09 XBig12= 3.73D+02 7.38D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.20D+02 1.89D+00. 108 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.83D-01 8.67D-02. 108 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.68D-04 2.08D-03. 70 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.76D-08 2.15D-05. 8 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.06D-12 2.95D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.18D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.072 1.631 160.724 20.406 -0.846 164.204 414.076 -5.639 269.918 39.416 -0.015 308.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4214.500S 2017-04-21T00:27:14.000+02:00 -100.71557 -100.71532 -88.10496 -88.10342 -18.74508 -18.74477 -14.04176 -14.04128 -10.01708 -10.01627 -9.98317 -9.98165 -9.95531 -9.95341 -9.95064 -9.95013 -9.94738 -9.94717 -9.19402 -9.19378 -7.70515 -7.70361 -7.01882 -7.01851 -7.00688 -7.00676 -7.00642 -7.00613 -5.72872 -5.72728 -5.72406 -5.72253 -5.71372 -5.71210 -0.95979 -0.95804 -0.86365 -0.84854 -0.79669 -0.79562 -0.75218 -0.75027 -0.71483 -0.69750 -0.67895 -0.63321 -0.61635 -0.59539 -0.56714 -0.55899 -0.54454 -0.53804 -0.47715 -0.47557 -0.46282 -0.46073 -0.44786 -0.43114 -0.42616 -0.41118 -0.40869 -0.40603 -0.40321 -0.40055 -0.39007 -0.37986 -0.37300 -0.36936 -0.36363 -0.35829 -0.34798 -0.34623 -0.33974 -0.32704 -0.31987 -0.30167 -0.29753 -0.28578 -0.28453 -0.28129 -0.27886 -0.24286 -0.22641 -0.22282 -0.21788 -0.21204 -0.20940 -0.07065 -0.06782 -0.05942 -0.05649 -0.00418 0.00021 0.01369 0.01508 0.03414 0.04616 0.06725 0.08655 0.08931 0.09202 0.10085 0.10390 0.11120 0.11299 0.11628 0.12087 0.13496 0.14081 0.14295 0.14732 0.15100 0.16639 0.17068 0.17640 0.17834 0.18884 0.19042 0.19939 0.20201 0.21808 0.21866 0.23170 0.23809 0.24552 0.25332 0.25692 0.26439 0.27274 0.28287 0.28906 0.29656 0.30104 0.31475 0.32090 0.32797 0.33403 0.34381 0.36075 0.37006 0.37703 0.38427 0.38810 0.38954 0.39222 0.41261 0.42792 0.43652 0.44951 0.46143 0.48025 0.48905 0.49802 0.50005 0.52722 0.55749 0.56108 0.56815 0.58459 0.59185 0.60566 0.61064 0.61439 0.62845 0.63699 0.66332 0.66847 0.68428 0.69025 0.70342 0.70477 0.73034 0.73753 0.75077 0.75550 0.76788 0.79186 0.81893 0.83162 0.84900 0.85307 0.87428 0.89759 0.90166 0.91691 0.94961 0.95440 0.96584 0.97663 0.98910 0.99674 1.02881 1.04510 1.06311 1.06736 1.07971 1.09286 1.10473 1.11513 1.15722 1.16895 1.17467 1.18724 1.20623 1.21400 1.23005 1.25068 1.26770 1.30329 1.33196 1.44053 1.47945 1.72089 1.73836 5.12489 5.12600 5.13652 5.13718 5.19573 5.20097 5.88673 5.89681 5.90620 5.91514 5.95054 5.95566 7.37887 7.39119 8.68366 8.68617 22.39541 22.40504 22.45441 22.46137 22.50768 22.56768 22.58467 22.59503 22.60444 22.60640 31.46713 31.47992 41.56347 41.56899 191.61514 191.63115 217.55528 217.55765 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 Cl Cl S S O O N 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 H H H -0.117658 -0.112038 0.224382 0.230232 -0.260746 -0.258499 -0.363563 -0.362326 -0.372302 -0.374945 0.295029 0.290041 -0.809306 -0.808397 -0.618328 -0.640013 -0.521995 -0.511063 0.253629 0.253513 0.251301 0.256461 0.314972 0.318474 0.269173 0.291638 0.265441 0.293943 0.283914 0.276075 0.295722 0.288957 0.295050 0.309022 0.282376 0.291834 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 Cl Cl S S O O N N C C C C C C C C C C -0.117658 -0.112038 0.224382 0.230232 -0.260746 -0.258499 -0.048592 -0.043852 0.134841 0.132817 0.295029 0.290041 -0.248495 -0.249013 -0.058339 -0.055334 0.082077 0.063147 0.00000 -1.08327972e-01 -1.05548521e+00 2.53610929e-01 2.29071626e+02 1.63067614e+00 1.60724055e+02 2.04056985e+01 -8.45879316e-01 1.64203973e+02 0.0013 0.0025 0.0028 2.6991 5.5425 7.5669 23.4705 35.8485 41.0847 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 22.7266 35.4781 41.0388 51.0221 52.5998 66.1700 69.8339 86.0147 92.8476 104.2463 110.5491 124.9886 127.2086 174.5054 178.1175 198.3755 206.4491 238.7850 251.7390 257.0291 263.6806 300.9740 313.5336 326.1174 371.3180 407.9091 478.2552 550.5619 572.6711 578.0687 586.4816 644.0374 652.6406 669.9763 679.0477 689.7832 694.9165 733.4072 744.7574 754.2201 762.1067 825.6225 848.5869 876.2091 884.1598 905.7405 945.1127 961.9160 966.4917 1065.5011 1068.5323 1072.7872 1081.9937 1099.4729 1108.1479 1113.8796 1145.9670 1160.4352 1217.8809 1223.7607 1235.1118 1239.8203 1246.0255 1258.5288 1260.2918 1276.7779 1282.2086 1283.4667 1285.7822 1305.9533 1343.4468 1368.9873 1424.1934 1437.7473 1447.3069 1448.4434 1448.8478 1452.7909 1456.1723 1458.1744 1500.3764 1508.4983 1611.7644 1615.3702 3012.4914 3020.8749 3028.7428 3029.6817 3045.4049 3049.8192 3070.8260 3083.7457 3084.7577 3100.1831 3105.3000 3109.0562 3120.7296 3120.9074 3165.1684 3175.1568 3460.2829 3465.6873 12.2374 9.2882 8.5244 8.4963 8.4422 3.8687 6.6965 8.0271 4.4405 4.8974 4.0162 2.8958 2.6823 4.5314 4.3726 5.6242 5.8075 5.0276 7.4621 6.1719 3.3134 3.0452 3.8789 4.9016 3.4620 2.6715 2.6333 4.7177 7.6075 5.6725 4.4187 1.1534 4.0565 4.2011 4.9490 1.1847 4.8211 4.1890 4.8850 1.1983 1.1815 2.9655 2.6438 2.6017 1.9356 2.2842 2.6493 1.4808 1.4694 3.8529 4.3514 2.8619 2.3375 1.7568 1.4328 1.0832 1.3117 1.3165 1.1454 1.1792 1.2847 1.2668 1.1924 1.1724 1.2069 1.2170 1.4706 1.4130 1.6332 1.1827 1.2522 1.2521 1.1234 1.1235 1.1491 1.1057 1.1344 1.1037 1.1081 1.0974 1.6249 1.6124 5.8314 5.6024 1.0611 1.0615 1.0582 1.0576 1.0591 1.0593 1.0567 1.0574 1.1027 1.1026 1.1067 1.1061 1.1072 1.1071 1.1124 1.1127 1.0805 1.0806 0.0037 0.0069 0.0085 0.0130 0.0138 0.0100 0.0192 0.0350 0.0226 0.0314 0.0289 0.0267 0.0256 0.0813 0.0817 0.1304 0.1458 0.1689 0.2786 0.2402 0.1357 0.1625 0.2247 0.3071 0.2812 0.2619 0.3549 0.8425 1.4700 1.1168 0.8955 0.2819 1.0180 1.1110 1.3445 0.3321 1.3717 1.3276 1.5964 0.4016 0.4043 1.1910 1.1217 1.1769 0.8915 1.1041 1.3943 0.8073 0.8087 2.5772 2.9272 1.9406 1.6123 1.2513 1.0367 0.7919 1.0149 1.0445 1.0010 1.0405 1.1547 1.1473 1.0908 1.0941 1.1295 1.1689 1.4245 1.3714 1.5908 1.1885 1.3316 1.3825 1.3425 1.3683 1.4182 1.3667 1.4030 1.3725 1.3844 1.3747 2.1551 2.1618 8.9254 8.6132 5.6737 5.7073 5.7193 5.7198 5.7874 5.8052 5.8710 5.9242 6.1824 6.2438 6.2877 6.2995 6.3534 6.3534 6.5660 6.6091 7.6227 7.6472 0.9450 1.3313 2.0997 5.5415 3.2878 3.7413 1.9423 1.6937 2.2346 0.3244 1.3968 7.7582 5.0527 15.9422 2.7095 10.2255 11.5000 0.0825 4.0671 1.9982 12.8493 1.5090 0.2836 0.3402 2.7648 9.6126 2.6052 0.8044 15.7484 74.3373 172.9000 94.4991 6.3419 1.7758 3.0484 58.2639 8.7996 3.7693 1.4214 5.3637 4.7093 4.0882 2.4872 1.6464 0.8380 0.9146 13.3280 2.7088 5.5036 5.7122 6.2445 8.1327 0.3721 2.6710 1.1350 4.0483 54.5166 31.8117 6.0013 9.3379 28.2125 1.4833 12.9773 0.4490 3.3246 1.8720 13.5064 53.0296 22.0727 23.2206 3.6692 14.6108 28.5999 28.0607 15.5001 21.3389 20.1667 24.5804 18.2250 10.4478 96.2054 181.5696 157.4173 156.0394 14.0160 27.7852 11.5573 14.0179 3.8269 5.1389 4.1066 5.5211 7.0901 12.8892 4.5498 3.5504 1.5571 1.4320 3.4468 2.5291 207.6437 174.5518 17 17 16 16 8 8 7 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 1 1 1 -0.12 0.29 0.21 0.05 0.09 -0.24 0.10 -0.15 -0.04 -0.03 -0.09 0.02 0.06 -0.12 0.22 -0.04 -0.13 -0.05 0.02 0.02 -0.04 -0.03 -0.03 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.05 -0.05 0.07 -0.05 -0.09 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