Gaussian 09 GINC-KIMIK2022 CBGUSER 000178908 EM64L-G09RevD.01 12-Sep-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 340.26859999999976 0 1 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9708.inp" -scrdir="/scratch/" chk=000178908.chk nprocshared=4 mem=7GB #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 000178908 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 24 25 25 25 20 25 17 35 23 36 17 23 7 8 11 12 9 10 12 17 15 16 13 14 23 18 26 19 27 21 28 22 29 20 30 20 31 24 32 24 33 34 37 38 39 1.7819 1.8152 1.3729 0.9809 1.372 0.9811 1.2412 1.2399 1.3439 1.3665 1.396 1.3358 1.3762 1.4427 1.4078 1.434 1.3949 1.3948 1.3882 1.3884 1.4361 1.3951 1.0869 1.3949 1.087 1.3949 1.0875 1.3948 1.0875 1.3949 1.0871 1.3947 1.0873 1.3947 1.086 1.395 1.086 1.0861 1.0932 1.093 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 20 17 23 7 7 8 6 6 6 9 8 8 12 8 8 15 6 6 13 7 7 9 11 11 18 11 11 19 10 10 21 10 10 22 2 2 4 13 13 20 14 14 20 1 1 18 15 15 24 16 16 24 3 3 5 21 21 22 1 1 1 37 37 38 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 35 36 8 11 11 12 9 10 10 12 17 17 15 16 16 13 14 14 9 23 23 18 26 26 19 27 27 21 28 28 22 29 29 4 9 9 20 30 30 20 31 31 18 19 19 24 32 32 24 33 33 5 12 12 22 34 34 37 38 39 38 39 39 101.7444 111.616 111.6099 113.9798 119.4496 126.5706 103.1236 105.5733 124.1649 130.2618 104.6215 126.1714 129.2071 120.0379 119.965 119.9971 119.5233 119.5318 120.9449 112.7018 119.4807 127.8175 119.5228 121.1604 119.3167 119.5243 121.1568 119.3189 119.9989 120.9099 119.0911 120.0081 120.9052 119.0867 119.8269 115.0431 125.13 120.0019 118.6949 121.3019 120.009 118.9425 121.0485 119.9962 120.0067 119.9971 119.9991 119.9996 120.0013 119.9912 120.0138 119.9951 119.9979 114.962 125.0401 120.0056 120.0012 119.9932 109.103 110.7692 110.3567 108.4721 108.6452 109.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 25 25 20 20 20 35 35 36 36 8 11 7 7 11 11 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 17 17 8 8 12 12 8 8 16 16 8 8 15 15 6 6 14 14 6 6 13 13 7 7 9 9 11 11 26 26 11 11 27 27 10 10 28 28 10 10 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 25 25 25 17 17 23 23 7 7 8 8 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 23 23 23 23 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 18 19 37 38 39 4 9 5 12 12 12 9 10 9 10 13 14 13 14 9 23 12 17 12 17 15 16 15 16 7 23 7 23 2 4 2 4 21 28 21 28 22 29 22 29 18 26 18 26 19 27 19 27 3 5 3 5 20 30 20 30 20 31 20 31 24 32 24 32 24 33 24 33 1 19 1 19 1 18 1 18 22 34 22 34 21 34 21 34 -60.0029 119.9757 -174.7387 65.9233 -55.4388 -0.0657 179.912 0.0115 179.9894 0.0068 -179.9981 -0.0124 179.9678 179.9929 -0.0269 -89.9836 90.0751 90.0108 -89.9304 0.0016 179.9739 0.0121 -179.9859 -179.9665 0.0355 -89.9776 90.0674 89.9975 -89.9575 -0.0089 -179.9784 179.989 0.0195 -29.9806 149.9957 150.0219 -30.0018 -179.9553 0.0585 -0.0002 -179.9865 179.9575 -0.0381 0.0024 -179.9932 -179.939 0.1371 0.0014 -179.9225 179.9403 -0.0305 -0.0001 -179.9709 0.0568 -179.9666 -179.9756 0.0011 -0.0018 -179.585 179.9234 0.3403 -0.0007 -179.9652 179.9706 0.0061 0.0024 -179.9938 179.9889 -0.0073 -0.0068 179.9917 179.9889 -0.0126 179.9797 0.0011 -0.4483 179.5731 -179.9784 0.0002 -0.0146 179.964 -0.0067 -179.9965 179.9894 -0.0004 0.0089 179.9987 -179.9896 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 14077 LenP2D= 44095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.12D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00231 0.00530 0.00807 0.01008 0.01162 0.01910 0.01935 0.01979 0.02028 0.02052 0.02063 0.02089 0.02110 0.02144 0.02155 0.02156 0.02157 0.02157 0.02158 0.02164 0.02169 0.02172 0.02177 0.02190 0.02203 0.02241 0.02276 0.02316 0.02590 0.03214 0.03868 0.05027 0.06252 0.09686 0.10581 0.14223 0.15383 0.15919 0.15974 0.15996 0.16000 0.16000 0.16007 0.16021 0.16029 0.16077 0.16139 0.16273 0.16703 0.19993 0.21812 0.22005 0.22010 0.22029 0.23054 0.23537 0.24229 0.24556 0.24702 0.24743 0.24984 0.25008 0.25116 0.25190 0.25346 0.25380 0.26685 0.28080 0.30672 0.32667 0.34443 0.34502 0.34558 0.34960 0.35124 0.35130 0.35184 0.35262 0.35273 0.35278 0.35387 0.35870 0.37811 0.39472 0.40256 0.41292 0.42246 0.42374 0.42628 0.43130 0.43764 0.45637 0.46400 0.46485 0.46549 0.46636 0.46864 0.46899 0.47476 0.48330 0.49554 0.50494 0.51156 0.51269 0.52558 0.54222 0.55466 0.58589 0.86539 0.89493 RFO step: Lambda=-1.27886180D-07. 1 2 3 0.00236385 0.00000245 0.00000000 0.00000157 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45662 3.54529 2.65719 1.88293 2.64057 1.88212 2.36291 2.36657 2.63070 2.65338 2.72104 2.57695 2.67188 2.80046 2.71412 2.79411 2.68209 2.68832 2.66879 2.67610 2.79800 2.66508 2.06589 2.65578 2.06574 2.66858 2.06551 2.66440 2.07018 2.67487 2.06677 2.68483 2.06993 2.67190 2.07008 2.67418 2.06977 2.07048 2.08009 2.08077 2.08088 1.79051 1.88851 1.89067 1.96785 2.05084 2.26341 1.82206 1.83794 2.14764 2.28806 1.84772 2.24145 2.18209 2.11516 2.08798 2.08001 2.11681 2.06891 2.09668 1.94902 2.11532 2.21368 2.09246 2.10414 2.08655 2.09095 2.08341 2.10869 2.09801 2.08216 2.10298 2.10171 2.08939 2.09203 2.12444 1.96370 2.19504 2.10132 2.06839 2.11340 2.10314 2.08490 2.09514 2.16845 2.03320 2.08152 2.10078 2.08653 2.09587 2.09703 2.08890 2.09725 2.14173 1.95999 2.18141 2.08878 2.09782 2.09656 1.83641 1.93282 1.93401 1.91053 1.91019 1.93711 0.01188 -3.12433 -3.14101 1.07947 -1.07810 -0.02507 3.11346 -0.03079 3.10001 0.00249 3.09882 0.00917 -2.99918 -3.08026 0.19458 -2.47400 0.62499 0.61336 -2.57084 -0.01340 -3.05310 -0.01636 -2.99711 2.97693 -0.00382 -2.26340 0.88792 1.04905 -2.08281 0.01928 3.05195 3.00705 -0.24347 -0.88078 2.25760 2.45006 -0.69474 -3.14105 -0.00790 -0.00915 3.12401 3.13622 0.00653 0.00416 -3.12553 3.12493 -0.00862 0.02661 -3.10695 -3.11975 0.00434 -0.02025 3.10384 -0.52890 2.60161 2.73108 -0.42159 -0.01323 3.14079 3.12041 -0.00876 0.00048 3.14136 -3.12334 0.01753 0.00625 -3.13843 -3.12681 0.01170 0.00377 -3.13304 3.13344 -0.00337 3.14074 -0.00636 -0.01359 3.12248 -3.13392 0.01276 0.00839 -3.12811 0.00174 3.13819 -3.13675 -0.00031 -0.00674 3.14000 3.13006 -0.00639 -0.00004 -0.00003 -0.00006 0.00001 -0.00005 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00008 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00032 -0.00040 0.00003 -0.00010 0.00006 -0.00001 0.00010 -0.00009 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00006 -0.00003 0.00024 -0.00021 0.00002 -0.00002 0.00000 0.00004 -0.00006 0.00002 0.00014 -0.00006 -0.00009 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00020 -0.00018 -0.00003 0.00002 0.00000 -0.00004 0.00011 -0.00015 0.00002 0.00005 0.00001 -0.00217 -0.00181 0.00212 0.00206 0.00209 -0.00001 0.00039 0.00014 -0.00014 0.00037 -0.00027 -0.00005 -0.00066 0.00068 0.00006 0.00286 0.00277 0.00211 0.00202 -0.00055 -0.00033 -0.00028 0.00086 0.00037 0.00151 -0.00245 -0.00235 -0.00321 -0.00311 0.00053 0.00036 -0.00049 -0.00066 -0.00290 -0.00248 -0.00160 -0.00117 0.00009 0.00025 -0.00001 0.00016 -0.00013 0.00010 -0.00004 0.00019 -0.00010 -0.00012 -0.00001 -0.00003 0.00000 0.00009 -0.00009 0.00000 0.00064 0.00036 0.00085 0.00057 0.00008 0.00015 0.00010 0.00017 0.00012 0.00019 0.00003 0.00010 0.00002 0.00013 -0.00014 -0.00004 0.00007 0.00007 -0.00016 -0.00017 0.00032 -0.00005 0.00025 -0.00012 -0.00040 -0.00005 -0.00047 -0.00012 0.00001 0.00000 -0.00010 -0.00011 -0.00006 -0.00005 -0.00005 -0.00004 3.45638 3.54533 2.65701 1.88297 2.64043 1.88217 2.36297 2.36668 2.63070 2.65341 2.72099 2.57687 2.67200 2.80045 2.71426 2.79421 2.68218 2.68837 2.66874 2.67607 2.79803 2.66508 2.06595 2.65578 2.06578 2.66859 2.06548 2.66437 2.07017 2.67489 2.06679 2.68495 2.06995 2.67190 2.07008 2.67420 2.06977 2.07049 2.08010 2.08076 2.08090 1.79051 1.88859 1.89077 1.96791 2.05093 2.26323 1.82204 1.83791 2.14754 2.28828 1.84765 2.24168 2.18176 2.11505 2.08814 2.07995 2.11665 2.06907 2.09667 1.94907 2.11565 2.21328 2.09250 2.10404 2.08662 2.09094 2.08351 2.10860 2.09801 2.08214 2.10301 2.10174 2.08941 2.09197 2.12441 1.96394 2.19483 2.10134 2.06837 2.11340 2.10318 2.08484 2.09517 2.16860 2.03314 2.08143 2.10082 2.08650 2.09587 2.09705 2.08888 2.09725 2.14171 1.96019 2.18123 2.08876 2.09785 2.09657 1.83637 1.93293 1.93386 1.91055 1.91024 1.93712 0.00971 -3.12614 -3.13889 1.08153 -1.07602 -0.02508 3.11386 -0.03065 3.09987 0.00285 3.09855 0.00912 -2.99984 -3.07958 0.19464 -2.47113 0.62777 0.61547 -2.56882 -0.01395 -3.05343 -0.01664 -2.99625 2.97730 -0.00231 -2.26585 0.88557 1.04584 -2.08593 0.01981 3.05231 3.00656 -0.24413 -0.88368 2.25513 2.44846 -0.69591 -3.14097 -0.00764 -0.00916 3.12417 3.13609 0.00663 0.00412 -3.12533 3.12483 -0.00874 0.02660 -3.10697 -3.11974 0.00443 -0.02034 3.10383 -0.52826 2.60197 2.73193 -0.42103 -0.01315 3.14094 3.12050 -0.00860 0.00060 3.14155 -3.12331 0.01764 0.00627 -3.13830 -3.12695 0.01167 0.00385 -3.13298 3.13328 -0.00354 3.14107 -0.00641 -0.01334 3.12236 -3.13432 0.01271 0.00792 -3.12824 0.00175 3.13819 -3.13685 -0.00041 -0.00680 3.13995 3.13000 -0.00644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.008725 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.037094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 24 25 25 25 20 25 17 35 23 36 17 23 7 8 11 12 9 10 12 17 15 16 13 14 23 18 26 19 27 21 28 22 29 20 30 20 31 24 32 24 33 34 37 38 39 1.8292 1.8761 1.4061 0.9964 1.3973 0.996 1.2504 1.2523 1.3921 1.4041 1.4399 1.3637 1.4139 1.4819 1.4362 1.4786 1.4193 1.4226 1.4123 1.4161 1.4806 1.4103 1.0932 1.4054 1.0931 1.4121 1.093 1.4099 1.0955 1.4155 1.0937 1.4207 1.0954 1.4139 1.0954 1.4151 1.0953 1.0957 1.1007 1.1011 1.1012 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 20 17 23 7 7 8 6 6 6 9 8 8 12 8 8 15 6 6 13 7 7 9 11 11 18 11 11 19 10 10 21 10 10 22 2 2 4 13 13 20 14 14 20 1 1 18 15 15 24 16 16 24 3 3 5 21 21 22 1 1 1 37 37 38 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 35 36 8 11 11 12 9 10 10 12 17 17 15 16 16 13 14 14 9 23 23 18 26 26 19 27 27 21 28 28 22 29 29 4 9 9 20 30 30 20 31 31 18 19 19 24 32 32 24 33 33 5 12 12 22 34 34 37 38 39 38 39 39 102.5888 108.2039 108.3274 112.7493 117.5044 129.6839 104.3964 105.3061 123.0509 131.096 105.8666 128.4254 125.0246 121.1895 119.6324 119.1758 121.2843 118.5399 120.1306 111.6705 121.1992 126.8346 119.8893 120.5585 119.5507 119.8025 119.3705 120.8192 120.2072 119.2991 120.4919 120.4191 119.7131 119.8643 121.7213 112.5119 125.7666 120.3967 118.5102 121.0892 120.5012 119.456 120.0428 124.2431 116.494 119.2623 120.366 119.5492 120.0846 120.1509 119.6851 120.1634 122.7123 112.299 124.9855 119.6785 120.1965 120.1243 105.2186 110.7425 110.8108 109.4653 109.4457 110.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 25 25 20 20 20 35 35 36 36 8 11 7 7 11 11 7 7 8 8 6 6 6 6 10 10 6 6 9 9 8 8 17 17 8 8 12 12 8 8 16 16 8 8 15 15 6 6 14 14 6 6 13 13 7 7 9 9 11 11 26 26 11 11 27 27 10 10 28 28 10 10 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 20 20 25 25 25 17 17 23 23 7 7 8 8 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 23 23 23 23 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 18 19 37 38 39 4 9 5 12 12 12 9 10 9 10 13 14 13 14 9 23 12 17 12 17 15 16 15 16 7 23 7 23 2 4 2 4 21 28 21 28 22 29 22 29 18 26 18 26 19 27 19 27 3 5 3 5 20 30 20 30 20 31 20 31 24 32 24 32 24 33 24 33 1 19 1 19 1 18 1 18 22 34 22 34 21 34 21 0.6809 -179.0111 -179.9668 61.8488 -61.7707 -1.4363 178.3883 -1.7643 177.6176 0.1424 177.5495 0.5254 -171.8404 -176.4857 11.1484 -141.7496 35.8095 35.1427 -147.2981 -0.768 -174.9298 -0.9376 -171.7217 170.5654 -0.2187 -129.6834 50.874 60.1061 -119.3365 1.1047 174.8637 172.2914 -13.9496 -50.465 129.3512 140.3782 -39.8057 -179.9691 -0.4525 -0.524 178.9927 179.6923 0.3744 0.2383 -179.0795 179.0452 -0.4942 1.5244 -178.0149 -178.7482 0.2485 -1.16 177.8367 -30.3037 149.0615 156.4793 -24.1555 -0.758 179.9538 178.7861 -0.5022 0.0275 179.9866 -178.9545 1.0046 0.358 -179.8187 -179.1529 0.6705 0.2162 -179.5102 179.533 -0.1933 179.9514 -0.3646 -0.7789 178.905 -179.5607 0.7312 0.4805 -179.2276 0.0997 179.8048 -179.7227 -0.0176 -0.3861 179.9086 179.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 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0.13839 0.47770 0.13777 0.50824 0.22365 0.51243 0.22766 0.50962 0.21718 5.4838 4.2793 1.2500 7.0674 -165.1285 -142.0289 -136.7115 8.2605 0.8807 0.3820 -17.1722 5.9274 11.2448 8.2605 0.8807 0.3820 8.0719 71.3824 -2.8895 -123.0644 58.8190 56.8992 -38.2490 13.6688 0.7134 -6.2647 -9412.7953 -3397.6074 -627.7750 425.3643 93.2055 504.9792 -4.5209 4.7486 -9.5949 -1948.8787 -1600.9436 -694.2899 18.6543 -31.5960 55.1548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.066553 0.000000 9.186813 5.678112 0.000000 10.597600 2.321545 4.419524 0.000000 10.349669 4.126625 2.326427 3.093005 0.000000 6.095238 4.351962 4.133103 4.570682 4.560592 0.000000 6.807442 4.667107 2.794898 4.378371 3.592477 1.392104 0.000000 7.110538 3.076922 4.615338 3.635675 4.395304 1.404109 2.328350 0.000000 8.306783 2.399046 3.737093 2.431232 3.095759 2.240258 2.317081 1.413899 0.000000 7.108082 3.306009 6.067355 4.341216 5.719091 2.537191 3.730182 1.481939 2.636257 0.000000 4.656875 5.606047 5.162890 5.977469 5.888394 1.439911 2.421307 2.574277 3.657486 3.142933 0.000000 8.090897 3.673829 2.390583 3.127736 2.426307 2.177502 1.363665 2.274270 1.436248 3.732572 3.533834 0.000000 4.173739 5.936076 6.421044 6.774129 6.865841 2.485921 3.640438 3.148895 4.425428 3.180869 1.412265 4.599448 0.000000 4.100444 6.790961 5.206921 6.801591 6.447234 2.455037 2.862705 3.749190 4.630405 4.398359 1.416129 4.161873 2.451072 0.000000 7.936062 3.021245 7.003866 4.724325 6.239085 3.685220 4.797988 2.527658 3.349541 1.419301 4.258296 4.614508 3.956576 5.611866 0.000000 6.646405 4.513957 6.763821 5.193331 6.758626 3.128329 4.382088 2.510906 3.695515 1.422595 3.306600 4.607804 3.312855 4.294454 2.450872 0.000000 9.690943 1.406124 4.453364 1.250397 3.156446 3.686395 3.726722 2.604583 1.478578 3.307204 5.073570 2.585846 5.723734 6.065550 3.611504 4.363196 0.000000 2.874593 7.324918 7.506677 8.153421 8.160219 3.770091 4.796002 4.534658 5.814785 4.436899 2.443048 5.888155 1.410300 2.826100 5.138026 4.279642 7.124162 0.000000 2.771829 8.028344 6.493881 8.172349 7.805294 3.745145 4.230774 4.966090 5.967481 5.374238 2.441067 5.547868 2.823647 1.405377 6.495326 5.077353 7.397069 2.447067 0.000000 1.829167 8.272113 7.549958 8.781694 8.584303 4.269791 5.044288 5.295599 6.478236 5.399360 2.830325 6.295349 2.452074 2.453667 6.305192 5.077077 7.867629 1.415479 1.420750 0.000000 8.298925 4.090736 8.361002 5.816251 7.606214 4.889163 6.097627 3.819011 4.697255 2.454666 5.221706 5.978642 4.680602 6.520040 1.412150 2.823401 4.812693 5.620658 7.221961 6.839841 0.000000 7.083815 5.285613 8.159605 6.198967 8.034786 4.486234 5.776695 3.808172 4.948023 2.458220 4.484038 5.972263 4.156684 5.432591 2.828476 1.409941 5.395980 4.855915 5.985175 5.734972 2.446031 0.000000 9.259135 4.335565 1.397330 3.289863 1.252334 3.599815 2.478650 3.716329 2.608614 5.144388 4.864882 1.480636 5.970923 5.286638 5.907146 6.039677 3.185912 7.210067 6.648961 7.513067 7.284999 7.390800 0.000000 7.906992 5.115942 8.874784 6.476139 8.411075 5.218418 6.513394 4.322848 5.361816 2.841020 5.320341 6.557319 4.770587 6.448775 2.451941 2.448431 5.589977 5.497188 7.002662 6.587885 1.413911 1.415116 7.938169 0.000000 1.876085 10.338068 10.341659 11.242886 11.181498 6.843953 7.761915 7.622905 8.919950 7.346580 5.451572 8.938666 4.505509 5.339467 7.874907 6.936750 10.213944 3.105737 4.227599 2.891613 8.002871 7.090203 10.200186 7.629060 0.000000 5.042959 5.319841 6.720009 6.497549 6.789437 2.731170 3.968704 2.925168 4.210696 2.690216 2.181637 4.663314 1.093224 3.444942 3.123216 3.110039 5.352211 2.169071 3.916676 3.438401 3.821387 3.815805 6.053064 4.127329 5.045883 0.000000 4.949020 6.877639 4.462542 6.525074 5.993602 2.658624 2.576954 3.966809 4.561372 4.842392 2.172294 3.840482 3.436113 1.093142 6.136634 4.775488 5.959786 3.918986 2.178120 3.448961 7.139169 6.013307 4.768779 7.091926 6.337405 4.341908 0.000000 8.505217 2.463826 6.815593 4.499185 5.760950 3.913677 4.823072 2.739773 3.211199 2.174269 4.655218 4.466615 4.400850 6.045941 1.093019 3.439371 3.319659 5.644755 6.998500 6.839425 2.180656 3.921408 5.608179 3.444373 8.426708 3.498919 6.519356 0.000000 6.246246 5.103935 6.377509 5.342752 6.725617 2.938062 4.067936 2.719236 3.831531 2.183756 2.990560 4.460842 3.331021 3.668589 3.443982 1.095494 4.657873 4.189276 4.463549 4.692538 3.918855 2.174001 5.859128 3.439992 6.810068 3.480869 4.027551 4.344476 0.000000 3.064083 7.779707 8.470169 8.847826 8.957418 4.641204 5.733273 5.214519 6.531019 4.893145 3.424228 6.742410 2.158135 3.919523 5.338278 4.739466 7.755795 1.093686 3.448010 2.190550 5.608104 5.049287 8.082053 5.474999 2.599620 2.471539 5.012230 5.836280 4.834557 0.000000 2.869081 8.946352 6.835452 8.895581 8.393345 4.618714 4.892619 5.886612 6.787743 6.360868 3.431460 6.223971 3.918963 2.165388 7.535397 5.987474 8.214433 3.441890 1.095360 2.185540 8.259458 6.882701 7.191930 7.974161 4.612211 5.011935 2.504176 8.046352 5.260692 4.360254 0.000000 9.097503 4.424859 9.138854 6.382769 8.173872 5.801151 6.958291 4.697797 5.439347 3.443901 6.155026 6.754930 5.517136 7.492102 2.172542 3.918832 5.386832 6.406296 8.165899 7.696281 1.095437 3.440362 7.984425 2.179893 8.633870 4.561133 8.134534 2.507052 5.014279 6.264318 9.223302 0.000000 7.043046 6.282182 8.807807 6.990307 8.870960 5.190485 6.452911 4.681446 5.819506 3.447889 5.017509 6.743619 4.715875 5.748611 3.923708 2.171890 6.290369 5.181166 6.138455 5.880765 3.440531 1.095274 8.153796 2.181689 7.080785 4.556088 6.313332 5.016593 2.497858 5.358247 6.931647 4.348629 0.000000 8.453900 6.029960 9.962594 7.426769 9.472390 6.290165 7.598285 5.418490 6.439570 3.936671 6.303113 7.649899 5.652389 7.381212 3.444594 3.441099 6.587179 6.212798 7.818558 7.294810 2.181270 2.181582 9.023431 1.095651 8.009667 5.012784 8.060230 4.350409 4.344457 6.051416 8.765119 2.514105 2.515346 0.000000 11.023609 0.996406 6.260591 2.377861 4.529804 5.294837 5.545107 4.009775 3.249741 4.133192 6.565377 4.454712 6.902499 7.723033 3.743975 5.229479 1.960969 8.283710 8.974121 9.232944 4.605149 5.871875 4.920575 5.609811 11.279147 6.269927 7.762866 3.209354 5.828544 8.718228 9.876296 4.804180 6.828764 6.428544 0.000000 10.084241 6.223673 0.995975 4.841945 2.389949 5.096455 3.756780 5.509502 4.513769 6.959123 6.132121 3.243781 7.367169 6.155186 7.821569 7.704067 5.028869 8.447294 7.409079 8.477666 9.191637 9.090002 1.954412 9.762772 11.253035 7.636432 5.386600 7.552393 7.341120 9.399768 7.700787 9.923141 9.753610 10.849200 6.709032 0.000000 2.411535 11.436616 11.316495 12.325460 12.231053 7.909087 8.789426 8.712185 10.006555 8.424389 6.501328 9.992846 5.599599 6.280411 8.943919 7.959875 11.307001 4.194932 5.070829 3.831430 9.013400 8.046472 11.232275 8.581639 1.100739 6.143940 7.230458 9.506283 7.802430 3.688606 5.279898 9.617914 7.954442 8.888073 12.375208 12.216935 0.000000 2.489046 10.066159 10.163733 11.102609 10.874118 6.714628 7.595450 7.476476 8.727435 7.265992 5.384350 8.738894 4.337659 5.429932 7.675279 7.065573 10.018547 3.027301 4.452916 3.100555 7.872438 7.287011 9.960706 7.687356 1.101094 4.754300 6.452916 8.100808 7.049342 2.379802 4.954206 8.424002 7.434526 8.114487 11.019432 11.043725 1.797723 0.000000 2.490015 9.955053 10.456096 10.932749 11.170531 6.715614 7.776693 7.330065 8.689884 6.855871 5.378819 8.871217 4.331379 5.435006 7.322017 6.328867 9.901296 3.018543 4.462392 3.100893 7.292305 6.303659 10.213608 6.801540 1.101157 4.751757 6.466872 7.963804 6.275656 2.368893 4.971748 7.911486 6.226660 7.091903 10.860094 11.400733 1.797557 1.814804 0.000000 0.2908265 0.1259401 0.0929956 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13855 LenP2D= 43302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.71D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.76400707772 -1500.04076756001 0.723239517714 -1500.85897970483 -0.818212144818 -1501.22952488476 -0.370545179935 -1501.24034762134 -0.010822736583 -1501.26305986849 -0.022712247144 -1501.26409234851 -0.001032480018 -1501.26440180723 -0.000309458725 -1501.26444213437 -0.000040327136 -1501.26445268081 -0.000010546445 -1501.26448987535 -0.000037194543 -1501.26448579024 0.000004085115 -1501.26449137386 -0.000005583618 -1501.26449136832 0.000000005533 -1501.26449157907 -0.000000210743 -1501.26449160760 -0.000000028536 -1501.26449160835 -0.000000000752 -1501.26449160843 -0.000000000081 -1501.26449160852 -0.000000000090 -1501.26449160848 0.000000000047 -1501.26449161 20 1.496946854079e+03 -7.986238214057e+03 2.755959654306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15750429e+00 1.68362327e+00 4.91790065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021647629 -0.027842433 -0.018343340 0.025906939 0.013289467 0.016434721 0.027256885 -0.016379874 -0.001074291 -0.018165913 0.000202010 -0.011405822 -0.023505664 0.006039743 0.003760036 0.010892942 0.010531834 -0.001481787 0.005723271 -0.027149075 0.001238232 0.003451012 0.006087939 0.003095082 -0.001865043 0.003462574 0.004394805 0.005030061 0.001350923 -0.000109255 0.013097598 0.000645316 -0.001683369 -0.019455539 -0.014099340 -0.002921341 0.004046662 0.000613850 0.014718514 0.001260834 -0.002006131 -0.013249310 0.003017969 0.001566277 0.012675942 0.000897853 0.000996475 -0.012704279 -0.026407964 0.003414306 -0.007532998 -0.003164506 0.000521210 0.011411764 0.000518707 -0.001764583 -0.012932737 0.000909272 0.004430440 0.003327532 0.002256492 0.003353004 0.009574622 0.001916768 0.004998547 -0.009376145 -0.023685247 -0.010749167 0.001592672 0.005471911 0.011591168 -0.000948936 0.001578960 0.018145172 0.011411246 -0.004875010 -0.000086325 0.003448140 -0.004854799 0.000061787 -0.003118935 -0.002955285 -0.003717771 0.003493216 -0.002637734 -0.004180709 -0.003761520 0.004517229 -0.001281943 0.003391751 0.004869664 0.000117601 -0.002820742 0.001358272 0.002822562 0.005621690 0.001087984 0.002669517 -0.005719802 0.002883399 0.006052032 -0.000203751 -0.010188809 0.003062611 -0.003153675 -0.010850628 -0.000922653 0.000174765 0.005132119 -0.002817813 -0.001525992 -0.000630583 0.001737836 0.006010843 -0.001487708 0.005233617 -0.001707550 0.027842433 0.009577723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.30372630920 -1501.30377017265 -0.000043863447 -1501.30376951838 0.000000654269 -1501.30377044239 -0.000000924008 -1501.30377048964 -0.000000047252 -1501.30377052380 -0.000000034158 -1501.30377052474 -0.000000000939 -1501.30377052489 -0.000000000147 -1501.30377052487 0.000000000020 -1501.30377052 9 1.495066573062e+03 -7.883032038401e+03 2.705414318475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.104034 -18.812732 -18.808210 -18.766994 -18.765511 -14.107103 -14.048027 -10.045613 -10.042463 -9.978066 -9.967451 -9.959911 -9.956055 -9.942236 -9.941394 -9.937315 -9.929741 -9.927384 -9.925652 -9.925292 -9.924954 -9.923816 -9.922424 -9.921691 -9.920980 -7.705112 -5.728586 -5.723171 -5.714222 -1.018452 -1.015785 -0.991992 -0.937598 -0.934602 -0.824034 -0.802058 -0.786165 -0.760441 -0.737524 -0.699723 -0.695354 -0.691185 -0.687576 -0.641649 -0.633194 -0.595587 -0.580884 -0.573843 -0.562555 -0.552188 -0.531271 -0.525143 -0.502808 -0.477985 -0.464826 -0.454799 -0.444975 -0.435485 -0.425343 -0.419900 -0.416458 -0.411936 -0.410809 -0.406416 -0.401019 -0.397217 -0.396652 -0.389141 -0.384176 -0.379661 -0.376649 -0.353747 -0.348950 -0.345865 -0.337390 -0.335503 -0.326694 -0.325147 -0.317010 -0.297056 -0.289775 -0.278565 -0.273050 -0.269166 -0.256533 -0.249912 -0.245387 -0.241801 -0.237816 -0.229963 -0.225615 -0.195157 -0.089569 -0.086876 -0.059964 -0.056365 -0.049106 -0.040069 -0.014748 -0.009693 0.016885 0.032543 0.042530 0.051013 0.071779 0.076076 0.081177 0.086558 0.098524 0.116105 0.117496 0.122337 0.128349 0.129734 0.132562 0.136528 0.142045 0.146343 0.147610 0.155002 0.159861 0.165257 0.171293 0.176976 0.188668 0.192868 0.202626 0.210454 0.218433 0.229857 0.230824 0.236777 0.243294 0.244730 0.252389 0.255534 0.262829 0.273224 0.277982 0.283010 0.284640 0.297355 0.298488 0.300574 0.304846 0.312843 0.319909 0.327119 0.329820 0.336733 0.340999 0.343529 0.345920 0.352491 0.358936 0.361973 0.363592 0.370739 0.373961 0.376777 0.386681 0.389758 0.391637 0.397319 0.405215 0.405827 0.410739 0.419517 0.428025 0.432632 0.436882 0.440912 0.445609 0.456862 0.467063 0.473654 0.475031 0.478064 0.488601 0.494859 0.502365 0.515607 0.535342 0.546762 0.556396 0.569344 0.575785 0.591041 0.594701 0.600889 0.604911 0.607954 0.613251 0.618865 0.626451 0.630238 0.634833 0.648409 0.656518 0.663478 0.675382 0.683511 0.697870 0.706142 0.721363 0.732055 0.755188 0.769109 0.775293 0.781463 0.803380 0.816674 0.828722 0.840322 0.854311 0.867840 0.874228 0.885364 0.894176 0.903744 0.908588 0.920622 0.935212 0.948907 0.960080 0.972925 0.975246 0.994970 1.010125 1.016227 1.017400 1.030422 1.044730 1.051728 1.071921 1.074455 1.091384 1.106497 1.124631 1.131783 1.148030 1.157137 1.194698 1.198848 1.225529 1.266630 1.298296 1.352842 1.364194 1.445457 1.491323 1.495879 1.514909 1.573457 1.604369 1.691057 1.756476 5.110865 5.130564 5.222507 7.426955 22.241534 22.303566 22.425014 22.495439 22.519294 22.531829 22.541221 22.546036 22.557713 22.578380 22.612232 22.617479 22.659190 22.671179 22.700996 22.750067 22.763363 22.766378 31.484284 31.529054 41.446366 41.457040 41.533769 41.553919 191.680558 121.096144 29.116057 29.115998 29.116899 29.117068 22.044620 22.046729 15.956488 15.956366 15.953894 15.955753 15.951616 15.955869 15.951790 15.953992 15.956484 15.954002 15.954575 15.954590 15.954704 15.954173 15.956023 15.955768 15.955540 15.954470 18.392688 17.452345 17.460950 17.473302 2.476020 2.510352 1.944540 2.841254 2.864848 1.699060 1.553472 1.725138 1.731259 1.834031 1.610560 1.720245 1.614922 1.703193 1.784933 1.697234 1.929575 1.635528 1.546555 1.466099 1.842534 1.554812 1.810536 1.298118 1.455381 1.755788 1.432601 1.334283 1.580330 1.566969 1.436164 1.376980 2.155297 1.471600 2.280643 0.987720 1.263424 1.390738 1.313761 1.452919 1.436713 1.688648 1.211135 1.504791 1.846413 1.984328 1.790625 1.438192 1.483714 1.402690 1.863152 1.461847 2.350628 1.880972 2.095542 1.676001 1.387067 1.594334 1.449986 1.931677 2.303125 1.739060 1.744333 2.087323 1.876965 1.372861 1.615982 1.465203 2.013065 2.044479 1.904445 2.258277 1.897597 1.611538 1.882712 1.800847 1.762136 1.530504 1.283206 1.326401 1.625994 1.502562 1.853334 1.303991 1.285893 1.689813 1.622188 2.013074 1.984287 1.053956 2.230552 1.593082 1.337796 1.636985 1.563790 1.125235 1.851168 1.159562 1.261614 1.824667 1.207551 1.247185 1.482222 1.626436 1.287759 1.693698 1.554213 1.541515 1.538781 1.687485 1.466323 2.059472 1.984608 1.506673 1.711182 1.683339 1.524558 1.721965 1.920863 1.677173 1.765967 1.797796 1.761530 1.689521 1.714020 1.654887 1.790816 1.986350 1.534263 1.595815 1.713172 1.794234 1.636210 1.420539 1.876531 2.064912 2.078198 2.030572 1.954948 2.370735 1.748270 2.220246 2.304528 1.764980 2.124974 1.928424 2.219009 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105.843196 105.839024 495.245711 1.495066573063D+03 PT12846.800S 2017-09-12T20:17:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.247596 -0.419605 -0.405021 -0.204682 -0.212973 -0.316021 0.018975 0.214247 -0.036818 0.373014 0.557454 -0.088098 -0.387178 -0.370896 -0.374534 -0.396850 0.097276 -0.166244 -0.224946 -0.249968 -0.229135 -0.223149 0.121391 -0.244057 -0.878249 0.253501 0.254660 0.240185 0.243956 0.256133 0.265739 0.237008 0.237650 0.238262 0.385624 0.384535 0.268105 0.259907 0.273202 0.00000 -14.10710 -14.04803 -10.04561 -10.04246 -9.97807 -9.96745 -9.95991 -9.95606 -9.94224 -9.94139 -9.93731 -9.92974 -9.92738 -9.92565 -9.92529 -9.92495 -9.92382 -9.92242 -9.92169 -9.92098 -7.70511 -5.72859 -5.72317 -5.71422 -1.01845 -1.01578 -0.99199 -0.93760 -0.93460 -0.82403 -0.80206 -0.78616 -0.76044 -0.73752 -0.69972 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0.37074 0.37396 0.37678 0.38668 0.38976 0.39164 0.39732 0.40521 0.40583 0.41074 0.41952 0.42803 0.43263 0.43688 0.44091 0.44561 0.45686 0.46706 0.47365 0.47503 0.47806 0.48860 0.49486 0.50236 0.51561 0.53534 0.54676 0.55640 0.56934 0.57579 0.59104 0.59470 0.60089 0.60491 0.60795 0.61325 0.61887 0.62645 0.63024 0.63483 0.64841 0.65652 0.66348 0.67538 0.68351 0.69787 0.70614 0.72136 0.73206 0.75519 0.76911 0.77529 0.78146 0.80338 0.81667 0.82872 0.84032 0.85431 0.86784 0.87423 0.88536 0.89418 0.90374 0.90859 0.92062 0.93521 0.94891 0.96008 0.97293 0.97525 0.99497 1.01013 1.01623 1.01740 1.03042 1.04473 1.05173 1.07192 1.07445 1.09138 1.10650 1.12463 1.13178 1.14803 1.15714 1.19470 1.19885 1.22553 1.26663 1.29830 1.35284 1.36419 1.44546 1.49132 1.49588 1.51491 1.57346 1.60437 1.69106 1.75648 5.11087 5.13056 5.22251 7.42695 22.24153 22.30357 22.42501 22.49544 22.51929 22.53183 22.54122 22.54604 22.55771 22.57838 22.61223 22.61748 22.65919 22.67118 22.70100 22.75007 22.76336 22.76638 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0.21217 0.21036 0.21044 0.58808 0.75714 0.74962 0.32965 0.72711 0.70894 1.13238 0.85935 0.95413 0.89924 1.15955 1.10792 1.17288 0.38816 0.33958 0.41228 1.13239 0.85934 0.95691 0.89479 1.17842 1.04732 1.21354 0.39522 0.27195 0.45121 1.13256 0.85912 0.97899 0.86369 1.09562 1.17477 1.09722 0.26394 0.41649 0.33297 1.13256 0.85913 0.97810 0.86571 1.07670 1.23683 1.05435 0.24949 0.43528 0.33967 1.15930 0.83082 0.83477 0.76677 0.98505 0.94541 1.11022 0.16097 0.12182 0.41881 1.16009 0.82986 0.91132 0.85492 0.90589 1.00566 0.90025 0.03356 0.14847 0.27120 1.17434 0.81385 0.75777 0.37763 0.88386 0.86435 0.82849 -0.08507 -0.08822 0.21232 1.17422 0.81388 0.74350 0.50616 0.89405 0.89415 0.85887 -0.03643 -0.05109 0.22927 1.17431 0.81389 0.75044 0.43885 0.84209 0.87552 0.90012 0.11847 -0.07361 -0.14199 1.17432 0.81411 0.76227 0.30537 0.79063 0.90865 0.89392 -0.08941 0.01729 -0.01847 1.17429 0.81388 0.76396 0.41075 0.86644 0.90216 0.84034 -0.02477 0.06140 0.22287 1.17436 0.81399 0.75265 0.54548 0.91814 0.85723 0.84676 0.05676 0.18555 0.20596 1.17438 0.81404 0.75488 0.55299 0.93463 0.84555 0.83706 0.09779 0.17018 0.19822 1.17440 0.81398 0.75583 0.56291 0.81584 0.89452 0.89674 0.18550 0.05933 0.20526 1.17440 0.81394 0.75315 0.55412 0.80400 0.91129 0.89180 0.16970 0.10453 0.17816 1.17460 0.81380 0.79843 0.29290 0.88551 0.78798 0.77186 0.13624 0.14874 0.09513 1.17434 0.81406 0.74838 0.54447 0.92048 0.85056 0.85492 -0.04543 0.12953 0.14934 1.17437 0.81410 0.75158 0.54140 0.90892 0.85809 0.85104 -0.04013 0.18011 0.16675 1.17445 0.81399 0.74382 0.67672 0.84458 0.86034 0.86063 -0.00580 0.12841 0.14097 1.17441 0.81414 0.75445 0.53049 0.80684 0.90377 0.89642 0.15310 0.09248 0.11245 1.17441 0.81414 0.75505 0.52712 0.81396 0.89424 0.89836 0.21448 0.02196 0.11664 1.17459 0.81385 0.80210 0.24444 0.87911 0.80955 0.76409 0.13504 0.12374 0.12592 1.17443 0.81415 0.75671 0.53911 0.80597 0.91525 0.87695 0.18111 0.15235 0.01964 1.17426 0.81437 0.72422 0.81843 0.91903 0.89486 0.88452 0.24361 0.19777 0.19301 0.51353 0.21760 0.50947 0.20718 0.51179 0.20974 0.51510 0.22849 0.51618 0.24139 0.51318 0.23917 0.51555 0.25159 0.51541 0.25083 0.51535 0.25076 0.47190 0.14527 0.47336 0.14251 0.50518 0.22882 0.50674 0.22530 0.50693 0.22694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.221307 -0.425472 -0.401073 -0.215364 -0.227802 -0.333939 -0.021224 0.260685 -0.026570 0.301919 0.441319 -0.031310 -0.356880 -0.379695 -0.364292 -0.355087 0.094809 -0.140653 -0.206246 -0.238109 -0.238537 -0.230363 0.127586 -0.235681 -0.864063 0.268862 0.283347 0.278471 0.256411 0.242438 0.247645 0.232865 0.233752 0.233893 0.382828 0.384127 0.265999 0.267969 0.266128 0.00000 2.19343850e+00 1.44654968e+00 5.09157374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5752 3.6768 1.2941 6.8026 -149.6358 -135.9694 -147.8521 4.7789 3.0503 8.0776 -5.1501 8.5164 -3.3663 4.7789 3.0503 8.0776 38.3554 47.6838 12.8630 -107.9270 37.0695 60.3589 -44.3570 15.0574 2.5571 -29.7802 -9182.0825 -3661.3591 -656.0424 356.2297 460.4437 602.4797 -135.3990 180.7705 -247.1066 -2092.4918 -1751.9793 -746.0252 44.3089 13.3661 74.2968 0 -1501.3037705 7.624E-9 2.495E-5 -3.8289459,6.3317285,-2.5027826,3.5530004,2.2677863,6.0055038 C01 [X(C18H14N2O4S1)] 2.1934385 1.4465497 0.5091574 @ -0.000028639 0.000014561 0.000033292 -0.000039835 -0.000053142 -0.000040348 -0.000011431 0.000056025 0.000033733 -0.000027723 -0.000020315 -0.000011179 -0.000009018 0.000012804 0.000024155 0.000020975 0.000017078 -0.000034236 -0.000024801 -0.000024098 0.000056264 0.000009502 0.000021678 -0.000020538 -0.000024667 -0.000005827 0.000039247 0.000019877 -0.000026055 -0.000010056 0.000014498 0.000014433 0.000005888 0.000053413 0.000012133 -0.000012124 -0.000030683 -0.000024290 -0.000001643 0.000018244 -0.000008180 -0.000008086 -0.000028928 0.000031326 0.000026316 0.000034636 -0.000004357 0.000002232 0.000050984 0.000061419 0.000043233 -0.000001413 -0.000015868 -0.000010983 -0.000057703 -0.000023187 -0.000016251 0.000086605 0.000044780 0.000018541 0.000001947 -0.000000808 -0.000017903 -0.000005941 -0.000006847 -0.000004223 -0.000012188 -0.000067604 -0.000063007 0.000001201 0.000006551 0.000000832 -0.000017911 -0.000048606 -0.000041681 -0.000011144 0.000009009 -0.000000675 -0.000001592 -0.000004873 0.000001062 0.000012285 -0.000000881 -0.000011219 -0.000001946 0.000007989 -0.000000743 0.000000532 0.000002396 0.000003225 0.000007526 0.000006347 -0.000004905 0.000002135 0.000001778 -0.000001777 -0.000000318 -0.000002532 -0.000003381 0.000000499 -0.000000453 -0.000004517 -0.000004242 0.000005893 0.000005642 -0.000002792 -0.000015235 0.000001017 0.000000561 0.000005336 0.000012357 0.000016679 0.000015136 0.000009489 -0.000009185 0.000006483 0.000002949 340.26859999999976 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000178908 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30983.inp" -scrdir="/scratch/" chk=000178908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178908 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000035 0.031690 0.008599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.2473411379 286 668 286 92 92 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.066554 0.000000 9.186813 5.678112 0.000000 10.597600 2.321545 4.419524 0.000000 10.349669 4.126625 2.326427 3.093005 0.000000 6.095238 4.351963 4.133103 4.570683 4.560592 0.000000 6.807442 4.667107 2.794897 4.378371 3.592477 1.392105 0.000000 7.110538 3.076922 4.615339 3.635675 4.395304 1.404109 2.328350 0.000000 8.306783 2.399047 3.737093 2.431232 3.095759 2.240259 2.317081 1.413900 0.000000 7.108082 3.306009 6.067354 4.341215 5.719090 2.537191 3.730182 1.481939 2.636256 0.000000 4.656876 5.606048 5.162890 5.977469 5.888394 1.439910 2.421307 2.574277 3.657486 3.142933 0.000000 8.090898 3.673829 2.390583 3.127735 2.426307 2.177502 1.363665 2.274270 1.436248 3.732572 3.533834 0.000000 4.173740 5.936076 6.421044 6.774128 6.865841 2.485921 3.640439 3.148895 4.425428 3.180869 1.412265 4.599448 0.000000 4.100444 6.790961 5.206921 6.801591 6.447234 2.455037 2.862706 3.749190 4.630405 4.398359 1.416129 4.161873 2.451072 0.000000 7.936063 3.021245 7.003866 4.724324 6.239084 3.685220 4.797988 2.527657 3.349540 1.419301 4.258296 4.614507 3.956576 5.611866 0.000000 6.646406 4.513958 6.763822 5.193331 6.758627 3.128330 4.382088 2.510906 3.695515 1.422596 3.306601 4.607805 3.312855 4.294454 2.450872 0.000000 9.690944 1.406124 4.453364 1.250397 3.156446 3.686396 3.726722 2.604583 1.478578 3.307203 5.073570 2.585845 5.723733 6.065550 3.611503 4.363196 0.000000 2.874593 7.324919 7.506677 8.153421 8.160218 3.770091 4.796002 4.534658 5.814786 4.436899 2.443048 5.888155 1.410301 2.826100 5.138026 4.279642 7.124162 0.000000 2.771829 8.028344 6.493880 8.172349 7.805294 3.745144 4.230774 4.966089 5.967481 5.374238 2.441067 5.547867 2.823647 1.405377 6.495326 5.077353 7.397069 2.447067 0.000000 1.829167 8.272114 7.549958 8.781694 8.584302 4.269790 5.044288 5.295599 6.478236 5.399360 2.830325 6.295349 2.452075 2.453666 6.305192 5.077077 7.867629 1.415479 1.420750 0.000000 8.298926 4.090736 8.361003 5.816251 7.606215 4.889164 6.097628 3.819012 4.697255 2.454667 5.221707 5.978642 4.680602 6.520040 1.412151 2.823402 4.812693 5.620659 7.221962 6.839841 0.000000 7.083815 5.285614 8.159605 6.198966 8.034786 4.486235 5.776695 3.808172 4.948023 2.458221 4.484038 5.972263 4.156684 5.432591 2.828477 1.409941 5.395980 4.855915 5.985175 5.734973 2.446031 0.000000 9.259135 4.335565 1.397329 3.289863 1.252334 3.599815 2.478649 3.716329 2.608614 5.144388 4.864882 1.480636 5.970923 5.286638 5.907146 6.039677 3.185912 7.210067 6.648960 7.513067 7.284999 7.390800 0.000000 7.906993 5.115942 8.874784 6.476139 8.411075 5.218419 6.513395 4.322848 5.361816 2.841021 5.320342 6.557319 4.770587 6.448775 2.451941 2.448430 5.589977 5.497188 7.002662 6.587886 1.413911 1.415115 7.938169 0.000000 1.876086 10.338068 10.341659 11.242886 11.181497 6.843953 7.761915 7.622905 8.919950 7.346579 5.451572 8.938666 4.505509 5.339466 7.874907 6.936749 10.213943 3.105737 4.227599 2.891613 8.002871 7.090203 10.200185 7.629060 0.000000 5.042960 5.319842 6.720008 6.497549 6.789437 2.731169 3.968704 2.925168 4.210696 2.690216 2.181637 4.663314 1.093223 3.444942 3.123217 3.110040 5.352211 2.169071 3.916676 3.438401 3.821387 3.815806 6.053063 4.127330 5.045882 0.000000 4.949020 6.877640 4.462543 6.525074 5.993602 2.658624 2.576954 3.966810 4.561373 4.842393 2.172294 3.840482 3.436114 1.093142 6.136634 4.775489 5.959786 3.918986 2.178120 3.448961 7.139170 6.013307 4.768779 7.091926 6.337404 4.341908 0.000000 8.505217 2.463827 6.815593 4.499185 5.760950 3.913678 4.823072 2.739773 3.211200 2.174269 4.655218 4.466616 4.400850 6.045941 1.093018 3.439371 3.319660 5.644755 6.998500 6.839425 2.180656 3.921408 5.608180 3.444373 8.426707 3.498919 6.519356 0.000000 6.246246 5.103935 6.377510 5.342751 6.725618 2.938062 4.067936 2.719236 3.831532 2.183757 2.990561 4.460842 3.331022 3.668590 3.443983 1.095494 4.657873 4.189276 4.463550 4.692539 3.918855 2.174001 5.859128 3.439992 6.810068 3.480870 4.027552 4.344476 0.000000 3.064083 7.779707 8.470169 8.847826 8.957418 4.641204 5.733274 5.214518 6.531019 4.893145 3.424228 6.742410 2.158135 3.919523 5.338278 4.739466 7.755795 1.093687 3.448010 2.190550 5.608104 5.049288 8.082053 5.475000 2.599619 2.471539 5.012230 5.836280 4.834557 0.000000 2.869082 8.946352 6.835452 8.895580 8.393345 4.618713 4.892619 5.886611 6.787743 6.360867 3.431459 6.223970 3.918963 2.165388 7.535396 5.987473 8.214432 3.441890 1.095359 2.185540 8.259459 6.882701 7.191929 7.974160 4.612212 5.011935 2.504175 8.046352 5.260692 4.360254 0.000000 9.097503 4.424859 9.138854 6.382769 8.173872 5.801152 6.958292 4.697797 5.439347 3.443901 6.155026 6.754930 5.517136 7.492102 2.172542 3.918831 5.386832 6.406296 8.165899 7.696280 1.095436 3.440362 7.984425 2.179893 8.633869 4.561134 8.134535 2.507052 5.014279 6.264317 9.223301 0.000000 7.043047 6.282182 8.807807 6.990307 8.870960 5.190485 6.452911 4.681446 5.819506 3.447890 5.017510 6.743619 4.715875 5.748612 3.923709 2.171890 6.290370 5.181167 6.138455 5.880766 3.440532 1.095274 8.153796 2.181689 7.080785 4.556089 6.313333 5.016593 2.497858 5.358247 6.931647 4.348629 0.000000 8.453900 6.029960 9.962593 7.426768 9.472389 6.290165 7.598285 5.418489 6.439570 3.936671 6.303113 7.649898 5.652389 7.381212 3.444594 3.441099 6.587178 6.212798 7.818558 7.294810 2.181269 2.181581 9.023430 1.095651 8.009666 5.012784 8.060230 4.350408 4.344456 6.051416 8.765118 2.514105 2.515346 0.000000 11.023609 0.996406 6.260591 2.377861 4.529805 5.294838 5.545107 4.009775 3.249741 4.133191 6.565376 4.454712 6.902499 7.723033 3.743974 5.229479 1.960969 8.283710 8.974121 9.232944 4.605149 5.871875 4.920575 5.609810 11.279147 6.269927 7.762866 3.209355 5.828544 8.718228 9.876296 4.804180 6.828764 6.428543 0.000000 10.084241 6.223672 0.995974 4.841944 2.389948 5.096454 3.756779 5.509501 4.513769 6.959123 6.132120 3.243781 7.367168 6.155185 7.821568 7.704067 5.028868 8.447293 7.409079 8.477666 9.191637 9.090001 1.954412 9.762772 11.253035 7.636431 5.386600 7.552393 7.341119 9.399767 7.700786 9.923140 9.753610 10.849199 6.709032 0.000000 2.411535 11.436617 11.316495 12.325460 12.231053 7.909086 8.789425 8.712184 10.006555 8.424388 6.501328 9.992846 5.599599 6.280411 8.943919 7.959875 11.307001 4.194932 5.070828 3.831430 9.013400 8.046472 11.232274 8.581639 1.100739 6.143940 7.230457 9.506283 7.802430 3.688606 5.279898 9.617913 7.954442 8.888073 12.375208 12.216934 0.000000 2.489046 10.066160 10.163733 11.102609 10.874118 6.714627 7.595451 7.476476 8.727436 7.265992 5.384350 8.738895 4.337660 5.429932 7.675279 7.065573 10.018547 3.027302 4.452916 3.100555 7.872438 7.287011 9.960706 7.687356 1.101093 4.754300 6.452916 8.100808 7.049342 2.379802 4.954206 8.424002 7.434526 8.114487 11.019433 11.043724 1.797723 0.000000 2.490016 9.955053 10.456096 10.932749 11.170531 6.715614 7.776694 7.330065 8.689885 6.855871 5.378819 8.871218 4.331380 5.435007 7.322018 6.328867 9.901296 3.018543 4.462392 3.100894 7.292305 6.303659 10.213608 6.801541 1.101156 4.751757 6.466872 7.963804 6.275657 2.368894 4.971749 7.911486 6.226660 7.091903 10.860094 11.400733 1.797557 1.814804 0.000000 C18H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 AuxInfo=1/0/N:25,24,21,22,15,16,13,14,18,19,10,11,20,9,12,8,17,23,7,6,2,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,24.1/rA:39SOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s6;s7s9;s11;s11;s10;s10;s2s4s9;s13;s14;s1s18s19;s15;s16;s3s5s12;s21s22;s1;s13;s14;s15;s16;s18;s19;s21;s22;s24;s2;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2908265 0.1259401 0.0929956 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= 16653 NPrTT= 85644 LenC2= 13855 LenP2D= 43302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.71D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.81543267875 -1500.31574569635 0.499686982400 -1500.91375250952 -0.598006813173 -1501.14249867582 -0.228746166297 -1501.27930221480 -0.136803538984 -1501.30075598380 -0.021453768999 -1501.30274252827 -0.001986544471 -1501.30357522332 -0.000832695046 -1501.30367409054 -0.000098867227 -1501.30368869903 -0.000014608484 -1501.30377580515 -0.000087106120 -1501.30377483195 0.000000973200 -1501.30377636151 -0.000001529561 -1501.30377642805 -0.000000066545 -1501.30377654725 -0.000000119192 -1501.30377655264 -0.000000005390 -1501.30377655345 -0.000000000816 -1501.30377655352 -0.000000000063 -1501.30377655359 -0.000000000075 -1501.30377655 19 1.495066610186e+03 -7.883032066024e+03 2.705414338147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033952. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 8.77D+02 1.61D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.95D+02 3.04D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.42D+00 1.23D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.91D-03 3.08D-03. 101 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.94D-07 6.00D-05. 26 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.18D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.46D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.701 -16.881 264.313 -12.234 -26.417 147.186 649.931 -31.196 501.425 -47.547 -95.098 304.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4739.400S 2017-09-12T20:37:47.000+02:00 -88.10403 -18.81272 -18.80821 -18.76699 -18.76551 -14.10711 -14.04804 -10.04561 -10.04246 -9.97807 -9.96744 -9.95991 -9.95606 -9.94223 -9.94140 -9.93731 -9.92974 -9.92739 -9.92565 -9.92529 -9.92495 -9.92382 -9.92242 -9.92169 -9.92098 -7.70511 -5.72858 -5.72317 -5.71422 -1.01845 -1.01578 -0.99200 -0.93759 -0.93460 -0.82403 -0.80206 -0.78617 -0.76044 -0.73752 -0.69972 -0.69535 -0.69118 -0.68758 -0.64165 -0.63319 -0.59559 -0.58089 -0.57384 -0.56256 -0.55219 -0.53127 -0.52514 -0.50281 -0.47799 -0.46482 -0.45480 -0.44497 -0.43549 -0.42534 -0.41990 -0.41646 -0.41193 -0.41081 -0.40641 -0.40102 -0.39721 -0.39665 -0.38914 -0.38418 -0.37966 -0.37665 -0.35375 -0.34895 -0.34586 -0.33739 -0.33550 -0.32669 -0.32515 -0.31701 -0.29705 -0.28977 -0.27856 -0.27305 -0.26917 -0.25654 -0.24991 -0.24539 -0.24180 -0.23782 -0.22996 -0.22562 -0.19516 -0.08957 -0.08688 -0.05996 -0.05637 -0.04911 -0.04007 -0.01475 -0.00969 0.01689 0.03254 0.04253 0.05101 0.07178 0.07607 0.08117 0.08656 0.09852 0.11611 0.11750 0.12236 0.12835 0.12974 0.13256 0.13653 0.14206 0.14634 0.14761 0.15500 0.15986 0.16527 0.17130 0.17698 0.18870 0.19288 0.20264 0.21048 0.21843 0.22988 0.23082 0.23677 0.24330 0.24473 0.25239 0.25556 0.26285 0.27322 0.27799 0.28300 0.28464 0.29736 0.29852 0.30058 0.30483 0.31286 0.31992 0.32711 0.32983 0.33672 0.34099 0.34354 0.34593 0.35249 0.35894 0.36196 0.36362 0.37073 0.37396 0.37680 0.38668 0.38975 0.39161 0.39731 0.40518 0.40584 0.41075 0.41954 0.42803 0.43263 0.43688 0.44092 0.44561 0.45685 0.46704 0.47366 0.47503 0.47807 0.48861 0.49487 0.50235 0.51561 0.53532 0.54676 0.55640 0.56933 0.57578 0.59103 0.59470 0.60087 0.60491 0.60796 0.61325 0.61885 0.62643 0.63023 0.63484 0.64843 0.65651 0.66351 0.67538 0.68350 0.69789 0.70615 0.72138 0.73206 0.75518 0.76913 0.77530 0.78144 0.80337 0.81668 0.82871 0.84031 0.85430 0.86784 0.87421 0.88536 0.89418 0.90374 0.90860 0.92060 0.93518 0.94889 0.96007 0.97293 0.97524 0.99494 1.01011 1.01622 1.01738 1.03043 1.04471 1.05172 1.07192 1.07444 1.09140 1.10653 1.12461 1.13179 1.14807 1.15715 1.19472 1.19886 1.22553 1.26662 1.29830 1.35284 1.36419 1.44543 1.49132 1.49585 1.51493 1.57347 1.60437 1.69107 1.75649 5.11086 5.13058 5.22252 7.42696 22.24153 22.30357 22.42501 22.49544 22.51930 22.53183 22.54122 22.54604 22.55772 22.57838 22.61223 22.61748 22.65919 22.67118 22.70100 22.75007 22.76336 22.76638 31.48428 31.52904 41.44638 41.45705 41.53377 41.55392 191.68056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.221244 -0.425484 -0.401092 -0.215378 -0.227820 -0.334011 -0.021203 0.260810 -0.026817 0.301900 0.441513 -0.031335 -0.356930 -0.379767 -0.364175 -0.354981 0.094960 -0.140750 -0.206297 -0.238047 -0.238601 -0.230432 0.127660 -0.235686 -0.863991 0.268846 0.283433 0.278416 0.256344 0.242459 0.247675 0.232876 0.233758 0.233894 0.382813 0.384124 0.265989 0.267960 0.266120 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 S O O O O N N C C C C C C C C C C C C C C C C C C 0.221244 -0.042670 -0.016968 -0.215378 -0.227820 -0.334011 -0.021203 0.260810 -0.026817 0.301900 0.441513 -0.031335 -0.088084 -0.096334 -0.085759 -0.098637 0.094960 0.101708 0.041377 -0.238047 -0.005725 0.003327 0.127660 -0.001792 -0.063922 0.00000 -2.02769537e+00 1.70981452e+00 -3.57848880e-01 3.63700999e+02 -1.68812575e+01 2.64312610e+02 -1.22342940e+01 -2.64166224e+01 1.47186480e+02 -4.5851 -0.9999 0.0010 0.0016 0.0017 3.6300 23.3881 29.3641 35.0196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3535 29.3486 34.9906 38.1454 49.1321 54.7363 68.0634 68.7722 97.9698 123.7499 130.8928 153.1958 163.7495 193.2360 211.1548 216.8608 230.5083 256.2816 291.3309 297.9251 337.1076 357.6279 378.5692 404.2119 408.1834 422.3792 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