Gaussian 09 GINC-KIMIK2065 CBGUSER 000292051 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 386.67000959999984 0 1 AuxInfo=1/0/N:22,24,18,21,23,17,15,16,19,13,20,14,25,1,3,4,5,11,10,12,8,9,6,7,2/E:(15,16,17)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1/rA:34ClSFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;s2;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25955.inp" -scrdir="/scratch/" chk=000292051.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 000292051 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 32 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 5 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 23 24 20 6 7 10 13 25 25 25 12 12 11 26 14 27 19 15 18 17 20 19 28 17 21 25 29 22 30 24 23 23 31 24 32 33 34 1.7176 1.4418 1.4439 1.7465 1.7314 1.3411 1.3439 1.3479 1.2175 1.2189 1.4194 1.0402 1.4395 1.0456 1.4814 1.3951 1.4013 1.4077 1.4144 1.4031 1.1017 1.3995 1.3994 1.5067 1.0943 1.399 1.0998 1.4059 1.3945 1.3982 1.0917 1.3956 1.0922 1.0933 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 2 2 11 10 10 14 8 8 9 2 2 15 11 11 17 13 13 19 17 17 21 14 14 16 13 13 22 12 12 15 1 1 14 16 16 23 18 18 24 20 20 21 19 19 22 3 3 3 4 4 5 2 2 2 2 2 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 7 10 13 10 13 13 11 26 26 14 27 27 9 19 19 15 18 18 17 20 20 19 28 28 21 25 25 16 29 29 22 30 30 15 24 24 14 23 23 23 31 31 24 32 32 21 33 33 22 34 34 4 5 16 5 16 16 122.4324 105.4956 109.3232 105.2476 109.7929 102.5514 118.5155 118.4704 108.318 113.1578 112.0731 112.8954 125.4952 117.3662 117.1386 120.0996 119.5063 120.3913 121.7586 119.805 118.1827 118.9217 121.6716 119.4065 121.0018 117.9544 121.0399 120.1918 119.2379 120.5684 120.2514 119.9756 119.7727 119.4071 119.4337 121.1571 120.3153 118.359 121.3257 119.3091 121.4978 119.1924 120.116 119.9894 119.8942 119.9715 119.9896 120.0363 119.1576 119.6613 121.181 103.6157 103.4943 116.6961 103.6209 114.4772 113.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 13 13 6 6 7 7 10 10 2 2 26 26 10 10 27 27 8 8 9 9 2 2 18 18 2 2 15 15 11 11 20 20 11 11 17 17 13 13 28 28 21 21 25 25 17 17 25 25 17 17 17 21 21 21 13 13 30 30 12 12 15 15 1 1 14 14 16 16 31 31 18 18 32 32 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 17 17 17 17 21 21 21 21 25 25 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 24 11 26 11 26 11 26 15 18 15 18 15 18 14 27 14 27 17 20 17 20 15 24 15 24 19 28 19 28 22 30 22 30 16 29 16 29 1 23 1 23 12 24 12 24 14 29 14 29 23 31 23 31 3 4 5 3 4 5 24 32 24 32 22 34 22 34 21 33 21 33 20 33 20 33 19 34 19 34 -142.146 -7.5972 -11.4223 123.1265 103.4285 -122.0227 173.8949 -6.7091 36.9922 -143.6118 -74.5059 104.8901 -97.2991 31.7556 123.9936 -106.9517 -26.7698 159.1231 -155.4019 30.4911 -173.3255 7.2031 6.6776 -172.7938 178.6277 -1.4842 -0.7629 179.1251 -179.0843 1.0988 0.31 -179.507 -175.6606 3.8386 -1.4615 178.0376 -4.8478 175.0737 -179.1639 0.7575 -178.8191 0.6429 1.2902 -179.2477 1.0181 -178.4744 -178.2664 2.2411 0.1789 -179.5163 179.4413 -0.2539 -177.9876 -56.7597 61.8613 2.7282 123.9561 -117.4229 0.2837 -179.9528 -179.899 -0.1354 179.4003 -0.5241 -0.0617 -179.9861 -179.6581 -0.2521 0.419 179.825 -0.8904 179.7038 178.8119 -0.5938 -0.4035 179.5197 179.8327 -0.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 15576 NPrTT= 79951 LenC2= 13322 LenP2D= 41531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00564 0.00636 0.00820 0.00989 0.01111 0.01516 0.01641 0.01693 0.01738 0.01826 0.02000 0.02037 0.02061 0.02072 0.02076 0.02095 0.02100 0.02101 0.02113 0.02123 0.02134 0.02142 0.02338 0.02621 0.04766 0.05584 0.08220 0.09752 0.10317 0.10726 0.11254 0.12053 0.14390 0.15827 0.15918 0.15996 0.16000 0.16001 0.16015 0.16025 0.16841 0.18218 0.21138 0.21997 0.22428 0.22980 0.23320 0.23679 0.24123 0.24620 0.24878 0.24981 0.25003 0.25018 0.25057 0.25363 0.25778 0.25983 0.26515 0.28944 0.31539 0.31990 0.33111 0.33516 0.33715 0.33907 0.34144 0.34365 0.34442 0.34563 0.34627 0.38332 0.40644 0.40862 0.41026 0.41218 0.41453 0.42124 0.43234 0.44575 0.45035 0.45313 0.45775 0.45828 0.46046 0.46487 0.47102 0.53136 0.53698 0.56748 0.57241 0.79178 0.91097 0.95701 0.96612 RFO step: Lambda=-2.72597680D-07. 1 2 3 0.00204426 0.00000302 0.00000000 0.00000243 0.00000057 0.00000057 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 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 3.43237 3.11701 3.15405 4.65617 3.59122 2.65777 2.68604 2.69196 2.43519 2.43977 2.54227 1.97576 2.67336 1.95323 2.81031 2.64449 2.65575 2.67221 2.68467 2.66360 2.06673 2.66198 2.67020 2.84234 2.06657 2.67592 2.06959 2.66928 2.65169 2.66779 2.06469 2.66598 2.06782 2.06533 2.06559 2.10347 2.09253 1.83866 1.57983 1.81342 2.02025 1.67913 1.55516 1.89222 2.08447 2.14795 2.01761 2.16860 2.05743 2.05714 2.06006 2.06675 2.15634 2.10547 2.09980 2.07790 2.03635 2.13616 2.11028 2.11393 2.06089 2.10829 2.08649 2.06678 2.12985 2.06141 2.09246 2.12901 2.06654 2.08126 2.13538 2.08322 2.08392 2.11600 2.08501 2.10100 2.09713 2.10297 2.08924 2.09097 2.08663 2.09270 2.10379 2.07380 2.08269 2.12669 1.86258 1.86247 1.97561 1.83638 1.95826 1.95932 -2.32399 -0.43156 -0.12092 1.77152 1.72442 -2.66633 2.76669 -0.36648 0.53929 -2.59388 -1.16159 1.98842 -1.61848 1.23708 3.07428 -0.35335 -0.13820 2.99773 -3.01450 0.12143 -3.09850 0.04158 0.04707 -3.09603 3.13445 -0.03717 -0.01604 3.09553 3.14004 0.02423 0.00737 -3.10844 3.10791 -0.02203 -0.02809 3.12516 0.02302 -3.10840 -3.12415 0.02761 -3.13105 0.01210 0.04009 -3.09994 0.00844 3.13795 -3.11939 0.01011 0.01252 -3.11961 3.13998 0.00785 -3.10477 -0.99545 1.06844 0.05053 2.15985 -2.05944 0.00584 -3.13723 3.12107 -0.02200 -3.13989 -0.00053 0.00013 3.13949 -3.13822 -0.00902 -0.00680 3.12240 -0.01327 3.14080 3.11888 -0.01024 -0.00938 3.13450 3.13369 -0.00561 0.00005 0.00016 -0.00013 0.00000 0.00015 -0.00010 -0.00008 0.00005 0.00000 0.00000 0.00005 -0.00002 0.00006 0.00003 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00007 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00004 0.00004 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00003 -0.00007 0.00231 0.00023 0.00008 0.00001 0.00012 0.00003 0.00004 -0.00029 -0.00009 0.00007 0.00006 -0.00025 -0.00006 -0.00002 0.00002 -0.00010 0.00008 -0.00002 -0.00001 0.00002 -0.00012 0.00000 0.00003 0.00000 0.00006 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00007 -0.00048 0.00041 -0.00042 -0.00026 0.00063 -0.00051 -0.00090 0.00052 -0.00001 0.00023 -0.00021 -0.00011 0.00005 0.00006 0.00005 -0.00020 0.00015 0.00007 0.00002 -0.00009 -0.00005 -0.00008 0.00012 0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00005 0.00003 0.00010 -0.00001 -0.00010 -0.00007 -0.00008 0.00015 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 -0.00008 0.00003 0.00005 0.00010 -0.00010 -0.00001 0.00000 -0.00010 0.00004 -0.00003 0.00009 -0.00001 0.00027 0.00068 -0.00015 0.00026 -0.00057 -0.00016 -0.00048 -0.00065 -0.00064 -0.00081 -0.00021 -0.00038 -0.00057 -0.00056 0.00049 0.00049 0.00149 0.00115 0.00141 0.00108 -0.00025 -0.00038 -0.00078 -0.00091 -0.00020 -0.00038 -0.00002 -0.00020 0.00030 0.00026 0.00012 0.00008 -0.00027 -0.00035 0.00006 -0.00001 0.00032 0.00017 -0.00001 -0.00016 -0.00023 -0.00010 -0.00005 0.00008 0.00004 0.00012 0.00034 0.00042 -0.00005 -0.00002 -0.00036 -0.00033 0.00155 0.00164 0.00165 0.00185 0.00194 0.00195 -0.00009 -0.00002 -0.00005 0.00002 0.00026 0.00015 0.00012 0.00001 0.00000 0.00003 0.00015 0.00018 -0.00005 -0.00008 -0.00008 -0.00011 -0.00003 0.00009 -0.00010 0.00001 0.00003 0.00014 0.00009 0.00105 0.00033 -0.00015 -0.00019 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00010 0.00004 -0.00009 -0.00005 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00000 0.00002 0.00013 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00027 -0.00011 0.00005 -0.00029 -0.00025 0.00083 -0.00040 -0.00058 -0.00025 -0.00003 -0.00005 0.00011 0.00009 0.00000 -0.00009 -0.00017 0.00007 0.00010 -0.00010 0.00005 0.00005 0.00000 -0.00005 0.00006 -0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00002 -0.00009 0.00005 0.00003 -0.00004 0.00011 -0.00007 0.00010 -0.00007 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00007 -0.00004 -0.00003 0.00009 -0.00002 -0.00005 0.00005 -0.00002 -0.00004 -0.00011 -0.00043 -0.00069 -0.00101 -0.00099 -0.00131 0.00003 -0.00013 0.00044 0.00029 0.00064 0.00048 0.00011 0.00026 0.00090 0.00105 0.00034 0.00045 0.00023 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0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00016 0.00010 0.00006 0.00006 0.00011 -0.00017 0.00003 -0.00014 0.00011 0.00003 -0.00004 0.00002 -0.00004 0.00007 -0.00004 -0.00010 0.00003 0.00007 0.00017 -0.00014 -0.00003 0.00009 -0.00011 -0.00001 0.00002 0.00007 -0.00005 0.00016 0.00025 -0.00084 -0.00076 -0.00156 -0.00147 -0.00045 -0.00078 -0.00019 -0.00052 0.00043 0.00010 -0.00046 -0.00030 0.00138 0.00154 0.00183 0.00160 0.00164 0.00141 -0.00048 -0.00056 -0.00135 -0.00144 -0.00054 -0.00043 -0.00019 -0.00008 0.00047 0.00043 0.00013 0.00009 -0.00037 -0.00036 -0.00014 -0.00013 0.00024 0.00036 0.00002 0.00013 0.00002 0.00011 -0.00008 0.00001 -0.00001 -0.00002 0.00069 0.00068 0.00017 -0.00011 -0.00055 -0.00083 0.00368 0.00384 0.00387 0.00438 0.00454 0.00457 0.00002 -0.00005 0.00006 -0.00001 0.00012 0.00017 0.00003 0.00008 0.00014 0.00014 0.00003 0.00003 -0.00018 -0.00018 0.00010 0.00010 -0.00009 -0.00015 -0.00002 -0.00008 3.43266 3.11711 3.15407 4.65953 3.59177 2.65770 2.68586 2.69211 2.43522 2.43980 2.54197 1.97570 2.67353 1.95334 2.80997 2.64437 2.65574 2.67221 2.68461 2.66369 2.06675 2.66197 2.67024 2.84235 2.06657 2.67597 2.06958 2.66935 2.65169 2.66780 2.06469 2.66596 2.06781 2.06531 2.06561 2.10327 2.09195 1.83912 1.57911 1.81292 2.02171 1.67822 1.55368 1.89249 2.08443 2.14812 2.01752 2.16858 2.05748 2.05711 2.05995 2.06663 2.15658 2.10544 2.09987 2.07786 2.03630 2.13603 2.11046 2.11394 2.06089 2.10826 2.08647 2.06679 2.12986 2.06124 2.09257 2.12907 2.06660 2.08137 2.13521 2.08325 2.08378 2.11612 2.08504 2.10096 2.09715 2.10293 2.08931 2.09094 2.08653 2.09273 2.10386 2.07398 2.08255 2.12666 1.86267 1.86236 1.97560 1.83639 1.95833 1.95927 -2.32383 -0.43131 -0.12176 1.77076 1.72287 -2.66780 2.76623 -0.36726 0.53909 -2.59440 -1.16116 1.98853 -1.61894 1.23678 3.07566 -0.35181 -0.13636 2.99933 -3.01286 0.12284 -3.09898 0.04102 0.04571 -3.09748 3.13391 -0.03759 -0.01623 3.09545 3.14051 0.02467 0.00749 -3.10835 3.10755 -0.02238 -0.02822 3.12503 0.02326 -3.10805 -3.12413 0.02774 -3.13103 0.01221 0.04001 -3.09994 0.00843 3.13793 -3.11870 0.01079 0.01269 -3.11972 3.13944 0.00703 -3.10109 -0.99161 1.07232 0.05491 2.16439 -2.05487 0.00586 -3.13728 3.12114 -0.02200 -3.13977 -0.00036 0.00016 3.13957 -3.13808 -0.00888 -0.00677 3.12242 -0.01345 3.14062 3.11898 -0.01013 -0.00947 3.13436 3.13367 -0.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.008064 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.930347e-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 2 2 2 3 4 5 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 23 24 20 6 7 10 13 25 25 25 12 12 11 26 14 27 19 15 18 17 20 19 28 17 21 25 29 22 30 24 23 23 31 24 32 33 34 1.8163 1.6495 1.6691 2.4639 1.9004 1.4064 1.4214 1.4245 1.2886 1.2911 1.3453 1.0455 1.4147 1.0336 1.4872 1.3994 1.4054 1.4141 1.4207 1.4095 1.0937 1.4087 1.413 1.5041 1.0936 1.416 1.0952 1.4125 1.4032 1.4117 1.0926 1.4108 1.0942 1.0929 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 2 2 11 10 10 14 8 8 9 2 2 15 11 11 17 13 13 19 17 17 21 14 14 16 13 13 22 12 12 15 1 1 14 16 16 23 18 18 24 20 20 21 19 19 22 3 3 3 4 4 5 2 2 2 2 2 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 7 10 13 10 13 13 11 26 26 14 27 27 9 19 19 15 18 18 17 20 20 19 28 28 21 25 25 16 29 29 22 30 30 15 24 24 14 23 23 23 31 31 24 32 32 21 33 33 22 34 34 4 5 16 5 16 16 120.5197 119.8932 105.3473 90.5173 103.9013 115.7517 96.207 89.1038 108.4164 119.4316 123.0682 115.6008 124.2518 117.8822 117.8656 118.0327 118.4163 123.5491 120.6348 120.3097 119.0547 116.6741 122.3931 120.9101 121.1192 118.0801 120.7959 119.5471 118.418 122.0314 118.11 119.8894 121.9834 118.4041 119.2475 122.3483 119.3596 119.3999 121.238 119.4624 120.3787 120.1567 120.4914 119.7046 119.804 119.555 119.903 120.5381 118.8201 119.3293 121.8505 106.7179 106.7119 113.1942 105.2166 112.2 112.2606 -DE/DX = 0.0|-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 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 6 6 7 7 13 13 6 6 7 7 10 10 2 2 26 26 10 10 27 27 8 8 9 9 2 2 18 18 2 2 15 15 11 11 20 20 11 11 17 17 13 13 28 28 21 21 25 25 17 17 25 25 17 17 17 21 21 21 13 13 30 30 12 12 15 15 1 1 14 14 16 16 31 31 18 18 32 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 17 17 17 17 21 21 21 21 25 25 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 11 26 11 26 11 26 15 18 15 18 15 18 14 27 14 27 17 20 17 20 15 24 15 24 19 28 19 28 22 30 22 30 16 29 16 29 1 23 1 23 12 24 12 24 14 29 14 29 23 31 23 31 3 4 5 3 4 5 24 32 24 32 22 34 22 34 21 33 21 33 20 33 20 33 19 34 19 -133.1548 -24.7263 -6.9281 101.5004 98.8021 -152.7693 158.5195 -20.9978 30.8988 -148.6185 -66.5544 113.9283 -92.732 70.8796 176.1431 -20.2453 -7.9181 171.7574 -172.7183 6.9572 -177.531 2.3826 2.6967 -177.3897 179.5906 -2.1295 -0.9187 177.3611 179.9109 1.3884 0.4221 -178.1004 178.0703 -1.2622 -1.6092 179.0583 1.3188 -178.0984 -179.0006 1.5822 -179.3959 0.6934 2.2971 -177.6136 0.4837 179.7912 -178.728 0.5795 0.7174 -178.7405 179.9077 0.4498 -177.8904 -57.0352 61.2172 2.8952 123.7504 -117.9972 0.3346 -179.75 178.8244 -1.2602 -179.9024 -0.0302 0.0076 179.8798 -179.8068 -0.5169 -0.3898 178.9001 -0.7604 179.9544 178.6987 -0.5865 -0.5373 179.5939 179.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.67000959999984 AuxInfo=1/0/N:22,24,18,21,23,17,15,16,19,13,20,14,25,1,3,4,5,11,10,12,8,9,6,7,2/E:(15,16,17)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1/rA:34ClSFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;s2;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.086366 0.000000 6.727728 7.267617 0.000000 6.675705 6.387453 2.110241 0.000000 6.637866 5.720083 2.111588 2.115657 0.000000 6.320808 1.441794 8.330553 7.203662 6.658290 0.000000 4.337351 1.443864 7.734747 7.150949 6.402578 2.529114 0.000000 7.561956 6.271891 5.035409 5.919645 3.833431 7.307703 6.467726 0.000000 5.473469 5.258802 4.574609 5.442923 3.726139 6.554223 5.131409 2.165973 0.000000 4.359751 1.746510 6.382306 5.254124 5.133439 2.544516 2.541933 6.690063 5.472025 0.000000 3.008133 2.726174 6.148862 5.275670 5.322875 3.756969 2.819880 6.913363 5.326851 1.419423 0.000000 6.403793 5.202069 4.740726 5.422828 3.454299 6.338134 5.329023 1.217499 1.218922 5.583343 5.740210 0.000000 5.759913 1.731380 6.359169 5.701446 4.566023 2.593930 2.602968 4.717610 4.124537 2.713345 3.637705 3.765168 0.000000 2.720856 3.545597 4.858065 4.304703 4.296251 4.767582 3.604655 6.045487 4.358378 2.386190 1.439474 4.906568 3.833833 0.000000 5.280700 2.714150 5.536789 5.329286 3.903378 3.876941 3.034658 3.569501 2.733105 3.341098 3.798334 2.490868 1.395080 3.510936 0.000000 4.497236 5.202774 2.425741 2.398803 2.387558 6.370061 5.537269 5.008221 3.738684 4.190068 3.761111 4.171085 4.684544 2.433458 3.967634 0.000000 4.012180 3.955028 3.683811 2.960172 2.982630 5.070545 4.400839 5.387745 4.056572 2.801184 2.487358 4.382893 3.724343 1.407734 3.337381 1.399468 0.000000 7.122470 2.711308 6.823651 6.014695 4.816827 2.905971 3.804129 4.943331 4.940551 3.648033 4.796564 4.264003 1.401298 5.009934 2.426498 5.507800 4.633941 0.000000 6.346733 4.010624 5.179708 5.268583 3.435832 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0.000000 7.021126 5.324887 4.535079 5.498995 3.337673 6.526075 5.293501 1.288645 1.291072 6.324819 6.225205 0.000000 6.067967 1.900390 6.398969 6.028715 4.501854 2.826912 2.814479 4.770335 4.160384 3.708271 4.149546 3.752604 0.000000 2.801365 3.623184 4.869240 4.307161 4.320139 5.184716 3.129026 6.647009 4.719708 2.383607 1.414681 5.407951 4.261958 0.000000 5.684919 2.840691 5.346099 5.409360 3.658750 4.084156 3.077712 3.643570 2.763409 4.175651 4.265230 2.488492 1.399402 3.917136 0.000000 4.615265 5.129760 2.430366 2.428632 2.432062 6.745543 4.899139 5.354104 3.581060 4.205935 3.737883 4.344762 4.850662 2.438960 3.993661 0.000000 4.115177 4.003606 3.719060 2.968072 3.005268 5.581464 3.944107 5.897154 4.189338 2.801526 2.457571 4.758942 4.103919 1.414073 3.613049 1.408657 0.000000 7.451594 2.851032 7.245927 6.777676 5.144042 3.069401 4.048927 5.031593 5.031147 4.682431 5.362123 4.297431 1.405360 5.567393 2.471259 5.973454 5.264111 0.000000 6.876767 4.145222 5.240538 5.614510 3.504433 5.189949 4.452367 2.380056 2.381873 5.439546 5.579719 1.487151 2.390819 5.068795 1.409517 4.531587 4.499170 2.810284 0.000000 1.816333 4.567686 5.040269 5.011884 5.007160 6.118571 3.582687 6.899159 4.730002 3.677064 2.459307 5.675718 5.146554 1.420666 4.557672 2.798937 2.443182 6.527680 5.625956 0.000000 4.104384 5.826540 2.783296 3.552892 3.517226 7.475950 5.193140 5.654068 3.589222 5.054662 4.250665 4.664206 5.631956 2.836357 4.612761 1.413009 2.457299 6.863666 5.135203 2.432335 0.000000 8.384013 4.170223 7.153314 6.938778 5.030641 4.465446 5.173741 4.191748 4.811538 5.849232 6.459199 3.790384 2.419807 6.424887 2.847145 6.334675 5.903676 1.416034 2.430384 7.301330 7.207551 0.000000 2.787544 5.586789 4.194792 4.721884 4.695714 7.199551 4.621871 6.450419 4.215258 4.839407 3.748719 5.343848 5.765926 2.460677 4.874084 2.439646 2.835533 7.116426 5.660361 1.403214 1.411733 7.658508 0.000000 8.144320 4.694528 6.216509 6.399062 4.268783 5.369838 5.349736 2.781932 3.655756 6.177666 6.560456 2.501899 2.794144 6.223548 2.472357 5.710040 5.584938 2.454130 1.412521 6.924183 6.452789 1.410778 7.031568 0.000000 6.119115 5.953043 1.406434 1.421393 1.424526 7.478804 6.022982 4.989621 3.761512 5.116673 4.954999 4.254934 5.305849 3.802247 4.433225 1.504099 2.498250 6.172567 4.568219 4.302819 2.536758 6.260984 3.825707 5.531660 0.000000 4.754970 2.661492 7.488813 6.201796 6.196604 3.333564 3.261711 8.395783 7.001236 1.045525 1.947233 7.201041 4.233072 3.249856 4.918456 5.233005 3.828986 5.069767 6.216612 4.405765 6.019897 6.352185 5.672902 6.852766 6.154093 0.000000 2.504929 3.177103 6.945922 6.220892 6.181329 4.336685 2.496200 8.070147 6.226080 2.096582 1.033606 6.787560 4.629080 2.081660 4.783302 4.516230 3.356377 5.861993 6.152918 2.598262 4.780687 7.024817 3.994587 7.158675 5.835496 2.266663 0.000000 4.700457 2.975906 4.945253 5.165995 3.651555 4.446453 2.669341 3.982664 2.438374 3.940632 3.694114 2.704512 2.189581 3.140701 1.093668 3.343439 3.035006 3.466141 2.183256 3.563302 3.735253 3.940276 3.842100 3.461092 4.088126 4.746213 4.142453 0.000000 4.961599 3.787204 4.106991 2.834862 2.907294 5.224257 4.180166 6.052444 4.677847 2.452080 2.667745 4.979893 3.843887 2.160416 3.638147 2.194159 1.093583 4.810284 4.479810 3.426901 3.458094 5.478520 3.928884 5.342695 2.726186 3.467199 3.685038 3.371733 0.000000 7.907008 2.945464 8.158470 7.475832 6.027993 2.583216 4.361024 6.109285 6.095602 4.797056 5.640418 5.391955 2.169889 6.089415 3.449380 6.763474 5.895273 1.095178 3.904868 7.128379 7.698442 2.201683 7.864648 3.457397 7.007034 4.969351 6.075082 4.353657 5.341690 0.000000 4.963800 6.790791 2.421381 3.826717 3.760389 8.436154 6.144404 5.592818 3.657157 6.121087 5.342829 4.788384 6.405123 3.928727 5.259153 2.179864 3.445414 7.572963 5.539076 3.424213 1.092585 7.748966 2.176344 6.837697 2.757855 7.099323 5.855201 4.434227 4.362565 8.475753 0.000000 9.444187 5.027751 8.014227 7.732669 5.852651 5.048428 6.140695 4.852169 5.782195 6.707875 7.422387 4.672081 3.415090 7.455276 3.941367 7.333211 6.897888 2.176726 3.424829 8.374972 8.251251 1.094241 8.740483 2.173070 7.147252 7.133656 7.989739 5.034396 6.388933 2.538523 8.766130 0.000000 2.909865 6.424064 4.839971 5.644307 5.604421 7.998482 5.272494 6.968466 4.707090 5.801318 4.623540 5.927507 6.618174 3.447117 5.668960 3.435459 3.928404 7.981844 6.392355 2.166241 2.180693 8.489624 1.092924 7.794222 4.714077 6.568590 4.688275 4.599858 5.021674 8.746727 2.515959 9.578480 0.000000 9.043592 5.787159 6.451336 6.834950 4.632222 6.429771 6.392927 2.437529 3.976962 7.202578 7.564487 2.696641 3.886794 7.126425 3.449203 6.332211 6.389055 3.455396 2.168540 7.762892 7.027045 2.193763 7.722086 1.093063 5.959058 7.907493 8.184411 4.345342 6.165185 4.380273 7.266358 2.531561 8.436195 0.000000 0.1919883 0.1854597 0.1208844 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= 270 270 270 271 272 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 15576 NPrTT= 79951 LenC2= 13127 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2120.80795944858 -2120.66550787086 0.142451577721 -2121.38673568879 -0.721227817930 -2121.40262981362 -0.015894124831 -2121.57932517030 -0.176695356684 -2121.58468135077 -0.005356180466 -2121.59458000168 -0.009898650915 -2121.59633833290 -0.001758331215 -2121.59659517557 -0.000256842671 -2121.59661675488 -0.000021579315 -2121.59658727434 0.000029480548 -2121.59658675040 0.000000523938 -2121.59658847556 -0.000001725162 -2121.59659027227 -0.000001796710 -2121.59659061247 -0.000000340195 -2121.59659066527 -0.000000052807 -2121.59659066975 -0.000000004475 -2121.59659066970 0.000000000051 -2121.59659066984 -0.000000000148 -2121.59659066984 0.000000000005 -2121.59659067 20 2.116603211688e+03 -1.046850294716e+04 3.497837525741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263994 IEndB= 263994 NGot= 402653184 MDV= 402486771 LenX= 402486771 LenY= 402405674 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. -1.35495714e-01 4.83478445e-01 6.92949311e-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 17 16 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025813929 0.020587508 -0.036099968 0.106446867 -0.038314351 0.028912717 0.044523435 -0.041944483 -0.036187384 0.026420827 0.061070444 0.033033186 -0.057886317 -0.032894124 0.037585909 -0.091838491 0.107199803 0.129387221 -0.068788745 -0.031458023 -0.175822761 0.014692166 -0.084166680 0.045098337 0.021391789 0.022087094 -0.091950054 0.051341120 0.043691848 -0.008751032 -0.007053322 -0.024278162 -0.001172529 -0.029600823 0.051139517 0.036781627 0.012437126 -0.052732613 0.028356100 0.000003520 0.009227742 -0.002319524 0.004583864 -0.005092733 -0.018134519 0.005895264 -0.004851538 0.004031047 -0.002669754 0.005672164 0.007017174 -0.007042828 0.014764948 0.010118631 -0.006962967 0.012701505 0.010265403 0.016390997 -0.012214230 0.025339095 0.008055430 -0.007897098 -0.003783509 -0.001182618 -0.001048588 0.007266636 0.004110748 -0.005326709 -0.004376495 0.005662792 -0.014786913 0.000174783 -0.015095217 0.014161002 -0.032368452 -0.013286936 -0.010780399 0.005013567 0.007565505 0.005292883 0.002412963 -0.000999861 -0.001445664 0.004209808 -0.001851907 0.000692277 -0.001207061 0.000786887 -0.000987157 -0.002996113 0.001323157 -0.000910178 0.001916182 -0.000287823 0.000278971 0.000948854 -0.000788287 0.000346903 -0.000443413 -0.000481671 0.002215034 -0.002256428 0.175822761 0.037462783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2121.72408059627 -2121.72412242089 -0.000041824616 -2121.72400958040 0.000112840490 -2121.72411584384 -0.000106263438 -2121.72412588185 -0.000010038016 -2121.72412597904 -0.000000097181 -2121.72412610469 -0.000000125649 -2121.72412611027 -0.000000005586 -2121.72412611053 -0.000000000256 -2121.72412611080 -0.000000000275 -2121.72412611093 -0.000000000131 -2121.72412611 11 2.113843700098e+03 -1.027747805741e+04 3.405239805451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263994 IEndB= 263994 NGot= 402653184 MDV= 402486771 LenX= 402486771 LenY= 402405674 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 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1.17442 0.81403 0.75946 0.55928 0.80071 0.92277 0.87775 0.18954 0.10557 0.03421 1.17441 0.81394 0.77009 0.36583 0.82540 0.84649 0.89769 0.13357 -0.08764 -0.13213 1.17445 0.81389 0.74127 0.74374 0.83518 0.87717 0.83236 0.17120 0.17728 -0.00994 1.17438 0.81402 0.75487 0.58787 0.82984 0.88285 0.89655 0.19450 0.18313 0.06402 1.17442 0.81413 0.75826 0.53285 0.80456 0.88452 0.91491 0.17224 -0.04288 0.15816 1.17437 0.81406 0.75569 0.52705 0.81882 0.84644 0.95476 0.10329 0.04978 0.14133 1.17440 0.81405 0.75902 0.56261 0.78799 0.94320 0.87738 0.16619 0.16074 0.10636 1.17488 0.81368 0.81416 0.36282 0.74878 0.72954 0.80639 0.08710 0.09292 0.10943 0.49750 0.21169 0.47491 0.17100 0.49920 0.17538 0.50334 0.17390 0.50458 0.19834 0.50840 0.21304 0.51215 0.23587 0.50863 0.22232 0.50543 0.20190 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 Cl S F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H 0.000758 0.808591 -0.152701 -0.162031 -0.166243 -0.549049 -0.562687 -0.194216 -0.207044 -0.300327 -0.351198 0.026620 -0.107164 0.631311 -0.293401 0.351101 -0.422261 -0.237743 0.392336 -0.356588 -0.382050 -0.171176 -0.185607 -0.351941 0.260297 0.290811 0.354093 0.325420 0.322758 0.297081 0.278557 0.251978 0.269050 0.292663 0.00000 4.54906726e-01 1.14354412e+00 -1.80331063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1563 2.9066 -0.4584 3.1615 -177.0118 -159.4925 -139.0076 12.7251 -16.2822 -7.7207 -18.5078 -0.9885 19.4964 12.7251 -16.2822 -7.7207 48.8024 48.9959 87.2640 -6.2907 -81.1957 15.2587 -8.5302 -51.6106 3.6438 31.4234 -4541.0211 -3745.5671 -3247.7445 518.4607 580.2438 342.0759 689.3524 429.0641 705.3475 -1422.7060 -1179.2404 -1164.9306 212.4983 241.2501 133.6872 0 -2121.7241261 8.218E-9 5.209E-5 -13.7601269,-0.734961,14.4950879,9.460826,-12.1054294,-5.7401698 C01 [X(C13H9Cl1F3N3O4S1)] 0.4549067 1.1435441 -0.1803311 @ -0.000024494 0.000019367 -0.000045284 0.000103595 0.000053802 -0.000207222 -0.000059277 0.000067661 0.000015478 -0.000062079 -0.000053529 -0.000039333 -0.000042904 -0.000031768 0.000015062 -0.000120649 0.000087427 0.000056571 -0.000003688 0.000024817 0.000136156 -0.000039122 -0.000014311 -0.000024553 -0.000046578 -0.000012577 -0.000028842 0.000035656 0.000048315 0.000001729 -0.000003911 0.000033208 0.000005683 0.000067942 0.000077525 0.000091162 0.000060918 -0.000209919 0.000022920 0.000040194 -0.000060526 -0.000017860 -0.000028085 0.000049760 -0.000002307 -0.000001143 0.000024513 -0.000011929 -0.000000665 0.000018577 -0.000007274 -0.000022780 0.000065471 0.000012481 0.000045669 -0.000107320 -0.000051533 0.000024923 0.000005132 0.000059811 -0.000029242 -0.000021042 -0.000003445 0.000004615 -0.000017208 0.000019803 0.000004319 -0.000019743 -0.000030603 -0.000037492 0.000044333 0.000005305 0.000162764 -0.000038765 0.000019718 -0.000019655 -0.000039431 0.000038021 -0.000011866 0.000004836 -0.000025301 -0.000011401 0.000015327 -0.000003741 0.000007946 -0.000005345 0.000002491 0.000004283 -0.000000629 0.000001865 0.000002959 -0.000002016 -0.000002655 0.000004391 -0.000005867 0.000000536 -0.000007629 0.000004013 -0.000000979 0.000002485 -0.000004086 -0.000001931 386.67000959999984 AuxInfo=1/0/N:21,23,17,16,20,14,25,1,3,4,5,10,11;22,24,18,15,19,13,12,8,9,6,7,2/E:(9,10,11);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34ClS3FFFO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292051 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H9ClF3N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.67000959999984 0 1 AuxInfo=1/0/N:21,23,17,16,20,14,25,1,3,4,5,10,11;22,24,18,15,19,13,12,8,9,6,7,2/E:(9,10,11);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34ClS3FFFO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27205.inp" -scrdir="/scratch/" chk=000292051-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 000292051 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 32 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000070 0.134411 0.029756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.143363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2636.6704486580 284 660 284 100 100 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 34 34 34 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 0 386.67000959999984 AuxInfo=1/0/N:21,23,17,16,20,14,25,1,3,4,5,10,11;22,24,18,15,19,13,12,8,9,6,7,2/E:(9,10,11);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34ClS3FFFO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072305 0.000000 6.814887 7.174721 0.000000 6.779485 6.492759 2.269036 0.000000 6.774697 5.531449 2.271472 2.261091 0.000000 6.372514 1.649450 8.726322 7.922297 6.931372 0.000000 3.740888 1.669050 7.079153 6.774298 5.857104 2.881417 0.000000 8.265605 6.474669 5.026331 6.173195 3.967671 7.557138 6.532035 0.000000 6.082022 5.381127 3.918524 5.137473 3.271085 6.773487 5.013515 2.280411 0.000000 4.380793 2.463940 6.448248 5.229432 5.183284 3.583673 2.988476 7.521052 6.080380 0.000000 3.046866 2.932177 6.145110 5.263968 5.276151 4.269045 2.651481 7.484334 5.723301 1.345313 0.000000 7.021126 5.324887 4.535079 5.498995 3.337673 6.526075 5.293501 1.288645 1.291072 6.324819 6.225204 0.000000 6.067967 1.900391 6.398970 6.028715 4.501854 2.826912 2.814479 4.770335 4.160384 3.708271 4.149546 3.752604 0.000000 2.801365 3.623184 4.869240 4.307161 4.320138 5.184716 3.129026 6.647009 4.719707 2.383607 1.414680 5.407951 4.261957 0.000000 5.684919 2.840691 5.346099 5.409360 3.658750 4.084156 3.077712 3.643570 2.763409 4.175651 4.265230 2.488492 1.399401 3.917136 0.000000 4.615265 5.129761 2.430366 2.428632 2.432062 6.745543 4.899139 5.354104 3.581060 4.205935 3.737882 4.344762 4.850662 2.438960 3.993662 0.000000 4.115177 4.003606 3.719060 2.968072 3.005268 5.581464 3.944107 5.897154 4.189338 2.801525 2.457570 4.758942 4.103919 1.414073 3.613049 1.408657 0.000000 7.451594 2.851032 7.245927 6.777675 5.144042 3.069401 4.048927 5.031593 5.031146 4.682431 5.362123 4.297430 1.405359 5.567392 2.471258 5.973453 5.264110 0.000000 6.876767 4.145223 5.240539 5.614511 3.504433 5.189949 4.452367 2.380056 2.381873 5.439546 5.579719 1.487151 2.390820 5.068795 1.409517 4.531587 4.499170 2.810283 0.000000 1.816333 4.567687 5.040269 5.011884 5.007160 6.118572 3.582688 6.899159 4.730003 3.677063 2.459307 5.675718 5.146554 1.420666 4.557672 2.798937 2.443183 6.527680 5.625957 0.000000 4.104383 5.826541 2.783296 3.552892 3.517226 7.475950 5.193141 5.654068 3.589223 5.054661 4.250665 4.664207 5.631957 2.836356 4.612762 1.413009 2.457299 6.863666 5.135204 2.432335 0.000000 8.384013 4.170224 7.153315 6.938778 5.030641 4.465445 5.173741 4.191748 4.811538 5.849232 6.459199 3.790384 2.419807 6.424887 2.847144 6.334675 5.903676 1.416034 2.430384 7.301331 7.207552 0.000000 2.787544 5.586789 4.194792 4.721884 4.695714 7.199551 4.621871 6.450419 4.215258 4.839406 3.748718 5.343848 5.765926 2.460677 4.874085 2.439646 2.835533 7.116425 5.660362 1.403213 1.411733 7.658508 0.000000 8.144320 4.694528 6.216510 6.399062 4.268783 5.369838 5.349736 2.781932 3.655756 6.177666 6.560456 2.501899 2.794144 6.223548 2.472357 5.710040 5.584938 2.454130 1.412520 6.924183 6.452789 1.410778 7.031568 0.000000 6.119115 5.953043 1.406434 1.421393 1.424525 7.478804 6.022982 4.989620 3.761511 5.116673 4.954998 4.254933 5.305849 3.802246 4.433225 1.504099 2.498250 6.172566 4.568219 4.302819 2.536758 6.260983 3.825707 5.531660 0.000000 4.754970 2.661492 7.488813 6.201796 6.196604 3.333564 3.261711 8.395783 7.001236 1.045526 1.947233 7.201041 4.233072 3.249856 4.918456 5.233005 3.828986 5.069767 6.216613 4.405765 6.019897 6.352185 5.672902 6.852766 6.154092 0.000000 2.504929 3.177103 6.945922 6.220892 6.181329 4.336685 2.496200 8.070147 6.226080 2.096581 1.033607 6.787560 4.629080 2.081661 4.783302 4.516231 3.356377 5.861993 6.152919 2.598262 4.780687 7.024817 3.994587 7.158675 5.835496 2.266663 0.000000 4.700457 2.975907 4.945253 5.165995 3.651555 4.446453 2.669341 3.982664 2.438374 3.940631 3.694113 2.704512 2.189581 3.140701 1.093669 3.343439 3.035005 3.466141 2.183257 3.563302 3.735253 3.940276 3.842099 3.461093 4.088125 4.746212 4.142453 0.000000 4.961599 3.787205 4.106991 2.834862 2.907293 5.224258 4.180166 6.052444 4.677847 2.452081 2.667745 4.979893 3.843887 2.160416 3.638147 2.194158 1.093582 4.810284 4.479811 3.426901 3.458094 5.478520 3.928884 5.342695 2.726185 3.467199 3.685039 3.371732 0.000000 7.907008 2.945463 8.158470 7.475832 6.027993 2.583215 4.361024 6.109285 6.095602 4.797056 5.640417 5.391955 2.169889 6.089415 3.449379 6.763474 5.895273 1.095178 3.904868 7.128379 7.698442 2.201684 7.864648 3.457398 7.007033 4.969350 6.075082 4.353657 5.341690 0.000000 4.963800 6.790791 2.421382 3.826716 3.760388 8.436153 6.144405 5.592818 3.657157 6.121086 5.342828 4.788385 6.405123 3.928727 5.259154 2.179864 3.445414 7.572962 5.539076 3.424213 1.092585 7.748966 2.176344 6.837697 2.757855 7.099323 5.855201 4.434226 4.362565 8.475753 0.000000 9.444187 5.027751 8.014227 7.732669 5.852651 5.048427 6.140695 4.852169 5.782194 6.707875 7.422387 4.672080 3.415090 7.455276 3.941366 7.333211 6.897887 2.176727 3.424828 8.374972 8.251251 1.094241 8.740483 2.173070 7.147251 7.133656 7.989739 5.034397 6.388933 2.538523 8.766129 0.000000 2.909865 6.424064 4.839971 5.644307 5.604421 7.998482 5.272494 6.968466 4.707091 5.801317 4.623539 5.927508 6.618173 3.447117 5.668960 3.435459 3.928404 7.981843 6.392355 2.166240 2.180692 8.489624 1.092924 7.794222 4.714077 6.568590 4.688275 4.599857 5.021673 8.746727 2.515959 9.578480 0.000000 9.043592 5.787159 6.451337 6.834950 4.632222 6.429771 6.392927 2.437530 3.976962 7.202578 7.564487 2.696642 3.886793 7.126424 3.449203 6.332211 6.389055 3.455395 2.168540 7.762892 7.027045 2.193763 7.722086 1.093063 5.959058 7.907492 8.184411 4.345342 6.165185 4.380273 7.266358 2.531561 8.436195 0.000000 C13H9ClF3N3O4S 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 0 386.67000959999984 AuxInfo=1/0/N:21,23,17,16,20,14,25,1,3,4,5,10,11;22,24,18,15,19,13,12,8,9,6,7,2/E:(9,10,11);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34ClS3FFFO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2;s2;;;;s10;s8s9;s2;s11;s13;;s14s16;s13;s12s15;s1s14;s16;s18;s20s21;s19s22;s3s4s5s16;s10;s11;s15;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1919882 0.1854597 0.1208844 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= 15576 NPrTT= 79951 LenC2= 13127 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2120.89810095048 -2120.73053180935 0.167569141134 -2107.12978077941 13.600751029931 -2120.61907122825 -13.489290448840 -2120.70335585115 -0.084284622895 -2121.47265339971 -0.769297548557 -2121.17770465335 0.294948746359 -2121.63005435629 -0.452349702941 -2121.64937823809 -0.019323881806 -2121.71555428212 -0.066176044029 -2121.71747559007 -0.001921307949 -2121.72316858229 -0.005692992217 -2121.72407455640 -0.000905974106 -2121.72415956879 -0.000085012392 -2121.72416243762 -0.000002868828 -2121.72416810400 -0.000005666381 -2121.72399047203 0.000177631964 -2121.72389920481 0.000091267228 -2121.72399058898 -0.000091384176 -2121.72399345099 -0.000002862009 -2121.72399470077 -0.000001249782 -2121.72399486703 -0.000000166259 -2121.72399491390 -0.000000046869 -2121.72399491470 -0.000000000803 -2121.72399491478 -0.000000000072 -2121.72399491481 -0.000000000034 -2121.72399491487 -0.000000000056 -2121.72399491 27 2.113844452831e+03 -1.027747914777e+04 3.405240251363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264454 IEndB= 264454 NGot= 402653184 MDV= 402486311 LenX= 402486311 LenY= 402405214 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 750000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.81D+03 3.55D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.80D+03 7.18D+00. 102 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 5.88D+00 3.05D-01. 102 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.01D-02 1.34D-02. 100 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.74D-06 1.56D-04. 30 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.22D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.30D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 541 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.482 -15.864 272.454 23.105 -31.698 159.376 758.198 -181.759 739.075 37.388 -53.796 421.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5739.600S 2018-04-10T12:57:37.000+02:00 -100.75050 -88.25543 -24.32221 -24.31519 -24.31493 -18.81473 -18.81424 -18.77217 -18.76941 -14.22511 -14.13519 -14.09228 -10.16952 -10.01721 -10.01222 -9.99611 -9.97854 -9.97712 -9.96483 -9.96338 -9.96206 -9.96153 -9.95872 -9.95751 -9.95488 -9.22932 -7.84953 -7.05515 -7.04122 -7.04103 -5.87038 -5.86850 -5.86337 -1.20283 -1.12937 -1.12397 -1.12089 -1.00163 -0.96891 -0.94972 -0.87090 -0.86520 -0.84013 -0.81749 -0.78577 -0.76292 -0.74207 -0.73432 -0.70952 -0.66496 -0.65602 -0.64070 -0.61005 -0.60261 -0.58495 -0.56694 -0.54782 -0.53700 -0.52916 -0.52767 -0.51480 -0.48382 -0.48213 -0.47746 -0.47574 -0.47204 -0.46380 -0.45594 -0.44176 -0.43830 -0.43518 -0.42893 -0.40412 -0.40302 -0.39880 -0.39599 -0.39259 -0.38049 -0.37960 -0.37253 -0.37196 -0.37077 -0.36102 -0.35678 -0.35564 -0.35098 -0.33251 -0.31959 -0.29809 -0.28471 -0.28150 -0.27879 -0.27325 -0.27110 -0.26961 -0.25283 -0.25033 -0.24741 -0.24229 -0.21645 -0.16059 -0.15248 -0.10437 -0.09380 -0.07401 -0.06899 -0.05850 -0.03770 -0.02494 -0.00078 0.01515 0.02164 0.02482 0.02954 0.05076 0.05257 0.06237 0.08688 0.08891 0.10196 0.11010 0.11563 0.11794 0.12576 0.13023 0.13647 0.14080 0.15787 0.16954 0.17351 0.17653 0.19401 0.20604 0.21039 0.21935 0.22511 0.22710 0.24799 0.25687 0.26068 0.26754 0.27692 0.28407 0.28908 0.29250 0.29651 0.30678 0.31380 0.31965 0.32158 0.32932 0.33050 0.33643 0.34173 0.34588 0.35581 0.35869 0.36203 0.37305 0.37648 0.37883 0.38572 0.39200 0.40167 0.40779 0.42384 0.42737 0.43253 0.43955 0.45075 0.46277 0.46659 0.48029 0.48743 0.49654 0.50628 0.51298 0.53906 0.54634 0.54932 0.56393 0.57105 0.57823 0.58733 0.59604 0.59955 0.61513 0.62420 0.63312 0.64427 0.64651 0.65624 0.66299 0.66883 0.68016 0.68583 0.69152 0.71804 0.73182 0.74130 0.75196 0.76045 0.77321 0.78184 0.78908 0.79895 0.80092 0.81162 0.83041 0.83680 0.84194 0.85744 0.87430 0.88596 0.89757 0.91347 0.92465 0.92649 0.94743 0.95713 0.96764 0.97543 0.98660 0.98973 1.01657 1.03862 1.05064 1.06700 1.08797 1.10142 1.11513 1.13049 1.14453 1.16775 1.17128 1.21894 1.23281 1.29067 1.30403 1.32489 1.38518 1.39341 1.41989 1.44464 1.47050 1.55632 1.57318 1.74891 1.76738 1.86085 2.19081 5.05965 5.09745 5.18184 5.83631 5.86874 5.88448 7.35299 8.80462 22.19061 22.23134 22.38711 22.49692 22.51420 22.52193 22.54466 22.60368 22.60910 22.65528 22.66267 22.73079 22.74106 31.33829 31.35305 31.44040 41.39035 41.43711 41.44381 41.54550 52.88636 52.92651 53.05116 191.59124 217.70924 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 Cl S F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H 0.000753 0.808674 -0.152702 -0.162064 -0.166283 -0.549037 -0.562797 -0.194251 -0.207099 -0.300404 -0.351235 0.026617 -0.107100 0.631373 -0.293151 0.351035 -0.422330 -0.237864 0.392432 -0.356536 -0.381985 -0.171187 -0.185549 -0.351857 0.260354 0.290813 0.354087 0.325199 0.322806 0.297142 0.278505 0.251993 0.269036 0.292612 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 22 23 24 25 Cl S F F F O O O O N N N C C C C C C C C C C C C C 0.000753 0.808674 -0.152702 -0.162064 -0.166283 -0.549037 -0.562797 -0.194251 -0.207099 -0.009591 0.002852 0.026617 -0.107100 0.631373 0.032049 0.351035 -0.099523 0.059278 0.392432 -0.356536 -0.103480 0.080806 0.083487 -0.059246 0.260354 0.00000 -9.49842709e-01 -2.86273906e-01 7.50350095e-01 2.83481986e+02 -1.58643576e+01 2.72454125e+02 2.31051378e+01 -3.16976975e+01 1.59376162e+02 -10.8320 -8.0827 -4.7569 -0.0022 0.0011 0.0020 7.7988 17.3154 22.8426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8234 17.3005 22.8053 33.4542 37.9058 49.3778 63.4958 79.1126 81.9202 123.5632 135.7969 140.5682 142.5359 178.3433 194.5570 201.5212 216.4629 235.3459 258.6763 273.6230 282.4948 320.8500 339.7026 354.5444 365.0936 381.6596 395.4251 410.0943 425.8151 445.8801 454.9973 476.9609 502.7514 512.3559 517.3546 524.0431 602.3446 612.8270 634.1637 647.4408 665.7749 668.9045 682.7251 701.4375 710.9891 722.7738 742.0697 801.2027 818.0437 828.9986 842.7026 869.4459 880.6325 918.7285 925.3235 955.1014 960.6887 980.3943 983.5205 1005.6959 1011.3763 1023.7956 1045.5422 1068.4878 1076.5782 1097.6052 1150.1074 1166.7440 1185.3996 1202.8957 1215.0287 1262.1458 1267.7615 1293.2678 1338.5537 1372.3947 1394.9003 1401.8698 1421.4545 1438.5441 1443.7075 1471.0343 1547.0554 1584.6309 1597.6202 1603.0275 1607.6933 3151.6864 3167.4320 3173.0506 3174.4589 3175.0516 3188.6071 3192.7844 3293.2692 3378.2007 12.9637 8.6120 11.4007 11.9902 11.4084 10.3074 14.8358 10.9591 11.7238 13.4350 8.0178 6.0225 7.1880 5.4680 8.3758 10.1434 9.1582 9.1646 15.9693 5.2971 10.5682 7.1055 6.5282 8.6117 6.9061 7.9147 8.8403 5.9141 3.6292 4.2560 8.4497 4.9155 7.8139 6.9527 6.6852 7.2920 2.7633 7.0058 7.1312 9.0923 2.5510 3.4295 7.5337 3.9725 6.0493 3.5166 11.6745 9.4445 1.4095 1.3568 1.2465 11.4150 4.7054 1.5091 1.4807 1.3876 1.4896 5.7968 6.2662 1.3689 5.8728 6.5091 1.9102 3.5304 1.8281 2.7366 1.7504 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