Gaussian 09 GINC-KIMIK2031 CBGUSER 000017391 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.55299999999977 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17947.inp" -scrdir="/scratch/" chk=000017391.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 000017391 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 35 35 35 14 14 14 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 9 11 24 10 12 25 11 12 12 23 11 23 13 14 15 16 17 26 18 27 19 28 20 29 21 30 21 31 22 32 22 33 1.7208 1.7208 1.7078 1.4105 1.4085 1.0156 1.4074 1.4118 1.0156 1.3443 1.3428 1.3428 1.3428 1.3443 1.3427 1.3947 1.3948 1.3963 1.3963 1.3949 1.087 1.395 1.0848 1.3948 1.0872 1.395 1.0848 1.3949 1.087 1.395 1.0871 1.395 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 11 12 11 4 4 13 5 5 15 4 4 6 5 5 6 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19 3 3 7 4 4 4 5 5 5 6 7 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 11 24 24 12 25 25 12 23 23 13 14 14 15 16 16 6 8 8 6 7 7 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 21 31 31 22 32 32 22 33 33 17 18 18 19 20 20 7 8 8 132.6248 114.3329 112.5881 132.5872 114.4691 112.4872 113.4985 113.375 113.5014 120.0079 119.9804 120.0117 120.1203 120.0924 119.7873 116.8555 116.77 126.3744 116.7321 116.6438 126.6241 119.9913 120.7208 119.2879 119.9993 122.4464 117.4875 120.1108 120.6334 119.2559 120.113 122.3694 117.451 120.0098 119.1939 120.7963 119.9946 119.2168 120.786 120.0039 119.2047 120.7914 119.9913 119.2135 120.7926 120.0098 119.9969 119.9933 120.0053 120.0009 119.9938 116.6734 116.7 126.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 24 24 9 9 24 24 12 12 25 25 10 10 25 25 12 12 11 11 23 23 12 12 23 23 11 11 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 9 9 26 26 9 9 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 12 12 12 12 23 23 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 14 13 14 6 8 6 8 15 16 15 16 6 7 6 7 4 8 5 7 5 6 3 8 4 6 3 7 17 26 17 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 22 32 22 32 22 33 22 33 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2 19 -150.0428 29.9956 21.4904 -158.4712 0.048 -179.9545 -171.5971 8.4003 -150.0502 29.9967 21.457 -158.4961 0.0514 -179.9358 -171.5834 8.4294 -179.9926 0.0102 179.9988 -0.0155 -179.9941 0.0201 -179.8835 -0.0207 179.9922 -0.0107 179.8792 0.0165 -179.9503 0.0853 0.0112 -179.9531 179.9572 3.0052 -0.0044 -176.9564 -179.9468 0.0853 0.0064 -179.9614 179.9592 3.0035 0.006 -176.9497 -0.0147 179.9992 179.9502 -0.0359 0.001 -179.4164 177.1016 -2.3157 -0.0179 -179.9965 179.9504 -0.0282 -0.0069 -179.4234 177.0957 -2.3208 179.9756 0.0113 -0.0386 179.9972 -179.9687 -0.0045 -0.5606 179.4036 179.9806 0.0169 -0.0411 179.9952 -179.9682 -0.0045 -0.561 179.4026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 14535 NPrTT= 72900 LenC2= 11845 LenP2D= 36791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.71D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.01421 0.01557 0.01565 0.01574 0.01896 0.01972 0.02044 0.02117 0.02128 0.02147 0.02149 0.02152 0.02153 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02271 0.02340 0.02439 0.02448 0.02522 0.03872 0.04716 0.14620 0.15463 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16029 0.16588 0.21980 0.22000 0.22031 0.22982 0.23058 0.23992 0.24024 0.24680 0.24954 0.24990 0.25000 0.25000 0.25000 0.25021 0.25417 0.26546 0.28638 0.32908 0.33496 0.35028 0.35142 0.35148 0.35159 0.35164 0.35168 0.35395 0.35422 0.39224 0.42234 0.42323 0.42476 0.42580 0.43991 0.44178 0.45049 0.45094 0.45218 0.45665 0.46355 0.46417 0.46465 0.46481 0.46676 0.46788 0.48109 0.50113 0.51713 0.55418 0.56422 0.56572 0.58290 0.60479 RFO step: Lambda=-1.53423458D-07. 1 2 3 0.00143312 0.00000223 0.00000000 0.00000139 0.00000129 0.00000129 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 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 3.44274 3.44274 3.42507 2.68435 2.59906 1.93620 2.68442 2.59912 1.93619 2.58407 2.58408 2.62427 2.54166 2.62441 2.54156 2.68680 2.68259 2.68669 2.68256 2.66188 2.07233 2.66599 2.06028 2.66196 2.07230 2.66600 2.06029 2.66224 2.06644 2.65996 2.06728 2.66224 2.06646 2.65993 2.06723 2.29263 2.03938 1.95116 2.29225 2.03964 1.95129 2.00262 1.98351 1.98358 2.04080 2.15701 2.08494 2.04091 2.15685 2.08499 2.12461 1.97730 2.18124 2.12435 1.97742 2.18137 2.10646 2.09645 2.08027 2.09273 2.08938 2.10102 2.10648 2.09638 2.08032 2.09271 2.08946 2.10096 2.07560 2.10263 2.10495 2.08894 2.09404 2.10016 2.07551 2.10268 2.10499 2.08891 2.09414 2.10010 2.08108 2.08443 2.11767 2.08131 2.08412 2.11774 2.02465 2.02490 2.23364 -2.93080 0.24276 0.21760 -2.89202 0.07038 -3.08037 -3.07776 0.05468 -2.92233 0.25153 0.22313 -2.88620 0.06847 -3.08262 -3.07684 0.05526 -3.13779 0.01407 -3.13947 0.01276 3.12693 -0.02451 -3.12961 0.01137 3.12583 -0.02527 -3.13071 0.01149 -3.11594 0.03091 -0.00493 -3.14126 3.11542 -0.01509 0.00656 -3.12395 -3.11625 0.03106 -0.00553 -3.14141 3.11574 -0.01495 0.00718 -3.12351 -0.00183 -3.13972 3.13455 -0.00334 -0.00144 -3.13288 3.12900 -0.00244 -0.00178 -3.13951 3.13416 -0.00358 -0.00155 -3.13299 3.12906 -0.00237 -3.13798 0.00712 -0.00009 -3.13818 3.13959 -0.00551 -0.01219 3.12589 -3.13729 0.00759 0.00043 -3.13787 3.13894 -0.00595 -0.01285 3.12545 0.00004 0.00004 -0.00010 -0.00007 -0.00006 0.00001 -0.00005 -0.00005 0.00001 0.00007 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00027 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00011 0.00011 -0.00001 0.00004 -0.00001 0.00004 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00002 0.00004 0.00003 0.00005 0.00003 -0.00013 0.00011 0.00000 -0.00012 0.00011 -0.00001 -0.00012 0.00009 0.00010 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00002 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0.00013 0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00003 0.00003 0.00003 -0.00006 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 0.00000 -0.00002 -0.00007 -0.00002 0.00003 0.00008 -0.00011 0.00014 0.00001 -0.00015 -0.00020 -0.00007 -0.00009 -0.00008 0.00006 0.00003 -0.00014 0.00012 0.00002 -0.00005 -0.00010 0.00015 0.00003 -0.00013 0.00011 -0.00001 -0.00004 0.00005 -0.00004 -0.00014 0.00018 0.00000 -0.00005 0.00005 -0.00003 -0.00015 0.00019 -0.00006 0.00006 -0.00001 -0.00003 0.00007 -0.00004 -0.00006 0.00007 -0.00001 -0.00003 0.00007 -0.00004 -0.00006 -0.00004 0.00010 -0.00005 -0.00004 0.00009 -0.00005 -0.00005 0.00011 0.00008 -0.00024 -0.00055 -0.00088 -0.00053 -0.00033 0.00009 0.00028 0.00032 0.00005 -0.00051 -0.00078 -0.00046 -0.00044 0.00034 0.00036 0.00039 0.00017 -0.00012 -0.00015 -0.00031 -0.00029 -0.00113 0.00081 0.00004 0.00024 0.00115 -0.00079 -0.00028 -0.00022 0.00003 0.00009 0.00034 0.00014 0.00001 -0.00019 -0.00025 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-0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00167 0.00149 0.00010 -0.00008 -0.00144 -0.00132 0.00007 0.00019 0.00185 0.00173 0.00009 -0.00003 -0.00138 -0.00145 0.00031 0.00024 0.00022 0.00009 -0.00028 -0.00021 -0.00010 -0.00016 -0.00119 0.00076 0.00026 0.00039 0.00108 -0.00086 -0.00018 -0.00013 0.00000 0.00004 0.00026 0.00010 0.00007 -0.00008 -0.00013 -0.00007 -0.00002 0.00004 0.00021 0.00004 0.00010 -0.00008 -0.00002 0.00000 -0.00007 -0.00004 -0.00012 0.00001 0.00004 0.00017 -0.00003 0.00000 -0.00008 -0.00005 -0.00013 -0.00002 0.00004 0.00015 0.00009 -0.00002 0.00006 -0.00005 -0.00002 0.00009 -0.00014 -0.00003 0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00009 -0.00011 -0.00003 3.44280 3.44280 3.42459 2.68419 2.59896 1.93622 2.68431 2.59903 1.93620 2.58428 2.58432 2.62426 2.54167 2.62440 2.54156 2.68688 2.68262 2.68676 2.68259 2.66182 2.07233 2.66596 2.06030 2.66191 2.07230 2.66598 2.06030 2.66228 2.06644 2.65995 2.06729 2.66228 2.06646 2.65991 2.06724 2.29254 2.03958 1.95105 2.29228 2.03977 1.95114 2.00230 1.98354 1.98359 2.04076 2.15705 2.08495 2.04081 2.15695 2.08498 2.12455 1.97717 2.18143 2.12437 1.97725 2.18152 2.10646 2.09642 2.08029 2.09271 2.08921 2.10121 2.10648 2.09635 2.08034 2.09269 2.08928 2.10116 2.07559 2.10267 2.10492 2.08896 2.09409 2.10008 2.07550 2.10272 2.10496 2.08893 2.09419 2.10002 2.08108 2.08443 2.11768 2.08132 2.08411 2.11775 2.02467 2.02492 2.23360 -2.92913 0.24425 0.21770 -2.89210 0.06894 -3.08169 -3.07769 0.05487 -2.92048 0.25326 0.22322 -2.88623 0.06708 -3.08406 -3.07653 0.05551 -3.13757 0.01416 -3.13976 0.01255 3.12684 -0.02467 -3.13080 0.01213 3.12609 -0.02488 -3.12963 0.01063 -3.11612 0.03078 -0.00494 -3.14122 3.11568 -0.01499 0.00663 -3.12403 -3.11638 0.03098 -0.00554 -3.14137 3.11595 -0.01491 0.00728 -3.12358 -0.00185 -3.13972 3.13449 -0.00338 -0.00156 -3.13287 3.12904 -0.00228 -0.00181 -3.13951 3.13407 -0.00363 -0.00169 -3.13301 3.12910 -0.00222 -3.13789 0.00709 -0.00003 -3.13823 3.13958 -0.00541 -0.01233 3.12586 -3.13722 0.00758 0.00048 -3.13791 3.13895 -0.00586 -0.01296 3.12542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.006671 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.502546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 9 11 24 10 12 25 11 12 12 23 11 23 13 14 15 16 17 26 18 27 19 28 20 29 21 30 21 31 22 32 22 33 1.8218 1.8218 1.8125 1.4205 1.3754 1.0246 1.4205 1.3754 1.0246 1.3674 1.3674 1.3887 1.345 1.3888 1.3449 1.4218 1.4196 1.4217 1.4195 1.4086 1.0966 1.4108 1.0903 1.4086 1.0966 1.4108 1.0903 1.4088 1.0935 1.4076 1.094 1.4088 1.0935 1.4076 1.0939 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 9 9 11 10 10 12 11 12 11 4 4 13 5 5 15 4 4 6 5 5 6 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19 3 3 7 4 4 4 5 5 5 6 7 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 11 24 24 12 25 25 12 23 23 13 14 14 15 16 16 6 8 8 6 7 7 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 21 31 31 22 32 32 22 33 33 17 18 18 19 20 20 7 8 8 131.3579 116.848 111.7932 131.3365 116.8626 111.8006 114.7419 113.6467 113.651 116.9293 123.5876 119.4582 116.9353 123.5784 119.4609 121.731 113.2909 124.9758 121.7165 113.2978 124.9833 120.6913 120.1176 119.1904 119.9047 119.7127 120.3795 120.6922 120.1137 119.1933 119.9035 119.7175 120.376 118.9231 120.472 120.6046 119.6875 119.9798 120.3301 118.9178 120.4745 120.6073 119.6855 119.9851 120.3268 119.2371 119.4292 121.3334 119.2505 119.4114 121.3378 116.0038 116.0181 127.9781 -DE/DX = 0.0|-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 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 11 11 24 24 9 9 24 24 12 12 25 25 10 10 25 25 12 12 11 11 23 23 12 12 23 23 11 11 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 9 9 26 26 9 9 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 12 12 12 12 23 23 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 13 14 13 14 6 8 6 8 15 16 15 16 6 7 6 7 4 8 5 7 5 6 3 8 4 6 3 7 17 26 17 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 22 32 22 32 22 33 22 33 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2 -167.9224 13.9092 12.4678 -165.7006 4.0325 -176.4923 -176.3424 3.1328 -167.4371 14.4116 12.7843 -165.367 3.9228 -176.621 -176.2899 3.1663 -179.7822 0.8062 -179.8786 0.731 179.16 -1.4046 -179.3137 0.6516 179.0967 -1.4481 -179.3764 0.6584 -178.5304 1.7712 -0.2827 -179.9812 178.5003 -0.8646 0.3758 -178.9891 -178.5477 1.7793 -0.3166 -179.9896 178.5187 -0.8567 0.4116 -178.9638 -0.1047 -179.8926 179.5965 -0.1914 -0.0823 -179.5006 179.2783 -0.1399 -0.102 -179.8808 179.5739 -0.2049 -0.089 -179.5071 179.2822 -0.1359 -179.793 0.4077 -0.0054 -179.8047 179.8855 -0.3156 -0.6984 179.1005 -179.7537 0.4349 0.0247 -179.7867 179.848 -0.3409 -0.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.55299999999977 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.285914 0.000000 10.768769 10.768035 0.000000 5.921053 8.319729 4.947772 0.000000 8.321747 5.921041 4.947400 4.690689 0.000000 6.802881 6.801684 4.388922 2.345527 2.345614 0.000000 9.200856 8.195121 2.603561 4.092866 2.344464 2.399526 0.000000 8.195445 9.199648 2.603907 2.344480 4.092855 2.399481 2.399425 0.000000 4.510574 7.681797 6.317526 1.410479 5.185960 2.975300 5.154040 3.718151 0.000000 7.684574 4.513627 6.314005 5.183704 1.407414 2.972716 3.714955 5.151005 5.307825 0.000000 6.952668 8.044700 3.822495 1.408493 3.540899 1.344253 2.684374 1.344286 2.581473 4.311234 0.000000 8.045811 6.954679 3.819853 3.538429 1.411787 1.342840 1.342798 2.681068 4.312248 2.581312 2.247159 0.000000 4.000129 8.470479 7.297961 2.429495 6.466691 4.270978 6.375395 4.719514 1.394734 6.525186 3.751880 5.593266 0.000000 4.000004 6.483577 6.904802 2.429252 4.760751 2.938471 5.295500 4.412177 1.394842 4.573143 3.120346 4.215537 2.415986 0.000000 8.471689 3.999963 7.298378 6.465827 2.429535 4.270432 4.719738 6.375108 6.525420 1.396267 5.594459 3.754894 7.749747 5.632605 0.000000 6.485236 4.000006 6.903291 4.759429 2.429233 2.937409 4.411574 5.294400 4.572760 1.396311 4.215155 3.121886 5.632539 3.772489 2.415847 0.000000 2.703385 8.216728 8.624315 3.705130 7.246742 5.235837 7.497254 6.030595 2.415768 7.051648 4.956151 6.568991 1.394877 2.789657 8.165978 5.988635 0.000000 2.703247 6.148263 8.294360 3.705127 5.775996 4.219955 6.603510 5.793350 2.416026 5.297282 4.497160 5.444113 2.789919 1.394953 6.192778 4.285984 2.416043 0.000000 8.217659 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-1.4212 -2727.8102 -1466.6691 -1191.8586 24.9907 2.4333 3.2019 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 0 356.55299999999977 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.667166 0.000000 11.004425 11.004263 0.000000 6.055703 8.830261 4.994873 0.000000 8.832539 6.055688 4.994758 4.782988 0.000000 7.072322 7.070658 4.527097 2.395775 2.395639 0.000000 9.495784 8.324556 2.689167 4.110074 2.308909 2.444558 0.000000 8.324618 9.494587 2.689329 2.308857 4.110022 2.444538 2.417463 0.000000 4.637482 8.341314 6.386075 1.420495 5.346542 3.035701 5.205605 3.698156 0.000000 8.343559 4.637401 6.385962 5.345969 1.420533 3.035009 3.698189 5.205237 5.556133 0.000000 7.083178 8.369534 3.960999 1.375364 3.592745 1.367428 2.737966 1.388780 2.547800 4.390893 0.000000 8.371348 7.082687 3.960789 3.592812 1.375394 1.367436 1.388702 2.737861 4.391485 2.547647 2.303246 0.000000 4.104495 9.381249 7.333944 2.422531 6.740926 4.413826 6.476557 4.683210 1.421792 6.921195 3.751241 5.755832 0.000000 4.113148 7.089763 7.069072 2.502811 4.938680 2.990829 5.396471 4.471205 1.419568 4.816741 3.129680 4.303683 2.453945 0.000000 9.380137 4.104622 7.333929 6.738527 2.422595 4.411926 4.683235 6.475279 6.918755 1.421736 5.753904 3.750585 8.281091 6.078131 0.000000 7.096362 4.112956 7.068795 4.940032 2.502720 2.991529 4.471155 5.396909 4.819569 1.419548 4.304428 3.129985 6.083850 3.902185 2.453913 0.000000 2.794797 9.343244 8.699824 3.726858 7.616308 5.422240 7.657297 6.027297 2.459696 7.565510 4.984685 6.789290 1.408605 2.839002 8.851300 6.543221 0.000000 2.796488 7.033666 8.476830 3.774923 6.075721 4.338613 6.766047 5.861848 2.449980 5.699319 4.531687 5.607855 2.822197 1.410782 6.830556 4.579262 2.455284 0.000000 9.341802 2.794983 8.699866 7.613730 3.726957 5.420335 6.027373 7.656007 7.562777 2.459696 6.787286 4.984126 8.851338 6.536629 1.408647 2.839037 9.223687 7.028017 0.000000 7.039771 2.796225 8.476607 6.076147 3.774879 4.338559 5.861820 6.766083 5.700930 2.449955 5.607889 4.531763 6.835578 4.577318 2.822189 1.410789 7.034077 4.861949 2.455319 0.000000 1.821820 8.237550 9.187960 4.234129 7.313615 5.373119 7.763746 6.505367 2.815667 7.020836 5.280771 6.709015 2.426593 2.436932 8.193322 5.881961 1.408796 1.407592 8.388313 6.144880 0.000000 8.238987 1.821821 9.187816 7.312068 4.234100 5.371829 6.505330 7.762904 7.019591 2.815587 6.707698 5.280408 8.195293 5.876667 2.426563 2.436896 8.390704 6.140569 1.408794 1.407573 7.448462 0.000000 9.365789 9.365352 1.812472 3.512460 3.512514 2.714626 1.344989 1.344936 4.819016 4.818935 2.288267 2.288190 5.927173 5.350228 5.926738 5.350385 7.227341 6.760376 7.226951 6.760405 7.566884 7.566594 0.000000 6.540165 9.849798 4.852103 1.024592 5.580146 3.254448 4.542205 2.328348 2.093373 6.268873 1.996937 4.298512 2.562429 3.383835 7.656994 5.932152 3.963554 4.534792 8.586391 7.088289 4.749415 8.321238 3.665607 0.000000 9.851772 6.540577 4.852228 5.580218 1.024586 3.254408 2.328624 4.542354 6.269374 2.093561 4.298593 1.997043 7.659219 5.930853 2.563346 3.383416 8.588730 7.087732 3.964326 4.534617 8.322533 4.749677 3.665906 6.292015 0.000000 4.961228 10.358985 7.152623 2.634848 7.288608 4.907844 6.696051 4.632847 2.188334 7.632486 3.988345 6.176521 1.096629 3.449990 9.025766 6.898282 2.166454 3.918807 9.693150 7.747577 3.418694 9.107613 5.949807 2.336097 8.143897 0.000000 4.972405 6.359651 6.657259 2.755992 3.972571 2.317703 4.696012 4.238191 2.176706 3.801885 2.876995 3.495042 3.441592 1.090253 5.037485 2.995544 3.929179 2.175932 5.551574 3.789561 3.428099 5.013165 4.879007 3.749725 4.965026 4.351341 0.000000 10.355862 4.961468 7.152610 7.285261 2.634866 4.905373 4.632798 6.694202 7.628817 2.188230 6.173892 3.987348 9.024161 6.891652 1.096616 3.449914 9.691269 7.741303 2.166511 3.918786 9.103898 3.418685 5.949086 8.140673 2.337559 9.704608 5.829727 0.000000 6.370828 4.972118 6.656941 3.977024 2.755903 2.320891 4.238186 4.697691 3.809177 2.176746 3.498019 2.877967 5.047254 3.001305 3.441585 1.090259 5.562550 3.797328 3.929219 2.175905 5.023501 3.428052 4.879605 4.968942 3.748930 5.839617 2.217932 4.351284 0.000000 2.928062 10.286846 9.484699 4.599286 8.676192 6.449917 8.622239 6.853174 3.452186 8.640140 5.914035 7.812955 2.177656 3.932503 9.929333 7.598467 1.093511 3.445426 10.279757 8.046688 2.179237 9.407288 8.104170 4.656780 9.641361 2.498031 5.022676 10.775345 6.610022 0.000000 2.926606 6.239729 9.123919 4.670890 6.164909 4.787999 7.187115 6.597682 3.441999 5.558828 5.233001 5.930949 3.916096 2.174730 6.524544 4.374200 3.444116 1.093959 6.525418 4.367329 2.175604 5.539537 7.360294 5.504730 7.168052 5.012698 2.508808 7.484036 3.808796 4.345825 0.000000 10.283314 2.928431 9.484836 8.672781 4.599426 6.447590 6.853287 8.620560 8.636244 3.452203 7.810401 5.913331 9.928056 7.590633 2.177730 3.932550 10.278170 8.038957 1.093523 3.445473 9.403093 2.179274 8.103657 9.638186 4.657812 10.776078 6.598266 2.498162 5.022728 11.332197 7.475971 0.000000 6.250184 2.926104 9.123703 6.166682 4.670844 4.788724 6.597695 7.187726 5.562510 3.441984 5.931856 5.233340 6.532079 4.374668 3.916057 2.174768 6.534754 4.370614 3.444084 1.093930 5.547557 2.175527 7.360548 7.169914 5.504355 7.492528 3.803233 5.012645 2.508832 7.487115 3.787055 4.345793 0.000000 0.1503483 0.1404564 0.0730557 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= 249 249 249 249 249 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 72900 LenC2= 11611 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2229.77271775433 -2229.81428400613 -0.041566251794 -2230.12861959896 -0.314335592831 -2230.10715046436 0.021469134602 -2230.15793278840 -0.050782324043 -2230.16343288558 -0.005500097182 -2230.16362927918 -0.000196393596 -2230.16365382329 -0.000024544113 -2230.16366058153 -0.000006758241 -2230.16367394164 -0.000013360103 -2230.16367402935 -0.000000087713 -2230.16367390915 0.000000120200 -2230.16367447620 -0.000000567053 -2230.16367450851 -0.000000032311 -2230.16367450970 -0.000000001182 -2230.16367450989 -0.000000000195 -2230.16367450985 0.000000000042 -2230.16367450988 -0.000000000033 -2230.16367451 18 2.223720637893e+03 -9.499542321611e+03 2.924703659679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95140850e-01 2.16542673e-02 -1.48070009e-03 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 17 17 17 7 7 7 7 7 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 0.045317605 0.009825402 -0.000161955 0.045142339 -0.010905484 0.000179366 -0.045063460 0.000576235 -0.000007783 -0.028195911 -0.001905231 0.004571821 -0.030453631 0.004452808 -0.004580028 0.008741965 0.000885672 -0.000034111 -0.021403287 -0.010694084 -0.000865969 -0.020244648 0.011535406 0.000727123 -0.014101418 -0.021610771 -0.001709122 -0.010053916 0.020997874 0.001750262 0.048848792 0.037120735 -0.003160769 0.049776314 -0.041196657 0.003226527 -0.003363360 0.010264521 0.004656315 0.012023475 -0.010325402 -0.011628925 -0.004475350 -0.009496299 -0.004411532 0.011319678 0.009729197 0.011314313 0.000326254 0.010942431 0.004015615 0.003395608 -0.006729503 -0.003417576 0.000079683 -0.010646850 -0.003850253 0.003303263 0.006445204 0.003263959 -0.026643472 -0.005953553 0.001275803 -0.026548088 0.006538532 -0.001320925 0.023857802 -0.000058963 0.000167470 -0.008536069 0.004210236 -0.000299752 -0.008577122 -0.004080065 0.000241326 -0.004216562 0.003486121 0.003079709 -0.005376112 -0.003232892 0.002172687 -0.004229471 -0.003354647 -0.003047641 -0.005284542 0.003358381 -0.002161960 0.003093689 0.003956785 0.001621221 0.004231808 -0.002253015 -0.002163150 0.002985552 -0.004090142 -0.001645584 0.004322589 0.002208014 0.002203518 0.049776314 0.015048232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2230.19215138466 -2230.19227870679 -0.000127322128 -2230.19227710269 0.000001604098 -2230.19254548581 -0.000268383119 -2230.19254491338 0.000000572431 -2230.19254566582 -0.000000752440 -2230.19254607913 -0.000000413308 -2230.19254608261 -0.000000003481 -2230.19254608379 -0.000000001177 -2230.19254608379 -0.000000000005 -2230.19254608385 -0.000000000055 -2230.19254608 11 2.222349410862e+03 -9.380015676179e+03 2.865579790166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714274 -100.711419 -100.711367 -14.072186 -14.072162 -14.032590 -14.031357 -14.031350 -10.046237 -10.046233 -10.041796 -9.982676 -9.982653 -9.978381 -9.978312 -9.938455 -9.938410 -9.937971 -9.937913 -9.935528 -9.935462 -9.929349 -9.929218 -9.193307 -9.190420 -9.190367 -7.019300 -7.016215 -7.016162 -7.005828 -7.004260 -7.002430 -7.002378 -7.002089 -7.002037 -0.988656 -0.930846 -0.904680 -0.858232 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97461 1.01033 1.08849 0.92798 1.78392 1.80104 1.80256 0.22874 0.22744 0.22782 0.68401 0.90159 0.91553 0.60334 0.92669 0.97854 0.74383 1.22402 0.97461 1.01033 1.08849 0.92800 1.78423 1.80072 1.80256 0.22872 0.22747 0.22781 0.68796 0.89752 0.91566 0.60924 0.92074 0.97853 0.74386 1.22398 0.97510 1.00948 1.09891 0.90578 1.78142 1.80415 1.80153 0.22885 0.22688 0.22773 0.65216 0.94490 0.90397 0.55152 0.95746 0.95719 1.15908 0.83117 0.82271 0.73927 0.98621 0.98153 1.16804 0.11601 0.15669 0.45497 1.15908 0.83117 0.82269 0.73928 0.98713 0.98054 1.16812 0.11851 0.15436 0.45513 1.15962 0.83042 0.87692 0.72417 1.13422 0.89913 0.93798 0.32712 -0.08221 0.33434 1.15971 0.83036 0.88323 0.73223 0.94417 1.07750 0.92499 -0.01475 0.17826 0.31253 1.15971 0.83036 0.88322 0.73222 0.93967 1.08206 0.92495 -0.02341 0.18690 0.31252 1.17437 0.81412 0.76436 0.31231 0.81814 0.92999 0.82788 -0.10499 -0.15694 0.15174 1.17437 0.81412 0.76435 0.31233 0.82007 0.92743 0.82854 -0.10648 -0.15336 0.14929 1.17439 0.81427 0.78476 0.22584 0.87581 0.87486 0.79314 0.10183 0.07248 0.18393 1.17439 0.81427 0.78478 0.22577 0.87612 0.87459 0.79308 0.10572 0.06869 0.18399 1.17434 0.81411 0.74901 0.55493 0.92551 0.89914 0.80081 0.17605 0.09631 0.24325 1.17434 0.81404 0.75420 0.53987 0.89746 0.94731 0.78287 -0.00926 0.16856 0.22980 1.17434 0.81411 0.74903 0.55491 0.92578 0.89837 0.80128 0.17907 0.09396 0.24248 1.17434 0.81404 0.75422 0.53968 0.89621 0.94769 0.78367 -0.00912 0.16925 0.22949 1.17438 0.81411 0.75478 0.51597 0.89880 0.93291 0.78395 -0.04183 0.14565 0.20728 1.17438 0.81406 0.75321 0.53470 0.93419 0.89838 0.78312 0.09631 0.00050 0.21526 1.17438 0.81411 0.75478 0.51601 0.89770 0.93320 0.78474 -0.04427 0.14879 0.20660 1.17438 0.81406 0.75322 0.53456 0.93486 0.89684 0.78402 0.10227 -0.00446 0.21429 1.17449 0.81401 0.74898 0.65071 0.76880 0.92186 0.84671 -0.03850 0.01243 0.22835 1.17449 0.81401 0.74899 0.65069 0.77147 0.91857 0.84732 -0.03747 0.01255 0.22713 1.17441 0.81426 0.77040 0.50994 0.83241 0.89848 0.79592 -0.00162 0.29313 0.21694 0.48700 0.16849 0.48698 0.16851 0.51386 0.24747 0.50790 0.19502 0.51385 0.24735 0.50796 0.19540 0.51099 0.22971 0.51089 0.23083 0.51098 0.22970 0.51090 0.23074 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 Cl Cl Cl N N N N N 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 -0.050496 -0.050441 0.005134 -0.415691 -0.416021 -0.141726 -0.028231 -0.028190 0.469017 0.469336 0.098681 0.098598 -0.433455 -0.299185 -0.433323 -0.299465 -0.185991 -0.204097 -0.186043 -0.204047 -0.127832 -0.127751 -0.304270 0.344515 0.344511 0.238668 0.297081 0.238801 0.296637 0.259299 0.258288 0.259319 0.258369 0.00000 -9.61662022e-02 -7.79400098e-04 -1.27101793e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2444 -0.0020 -0.0003 0.2444 -183.4669 -134.5855 -156.4104 0.5641 0.1131 7.0812 -25.3126 23.5687 1.7439 0.5641 0.1131 7.0812 -22.5736 3.9643 0.1434 -102.2090 -2.2866 0.1653 -30.4724 0.1573 -0.4237 1.1893 -9092.7191 -7662.1781 -232.0739 -2.6990 1.0905 19.0936 213.9167 0.4623 -42.2159 -3092.7633 -1455.2869 -1503.5821 -2.7155 2.6671 -0.8605 0 -2230.1925461 8.42E-9 3.454E-5 -18.8193151,17.5227805,1.2965346,0.4194138,0.084099,5.2647192 C01 [X(C15H10Cl3N5)] -0.0961662 -0.0007794 -0.0001271 @ 0.000037214 0.000012775 -0.000002408 0.000036142 -0.000013270 -0.000000575 0.000103786 -0.000000147 -0.000016223 0.000049294 0.000001525 -0.000042864 0.000028603 0.000002443 0.000048329 0.000163201 0.000017818 0.000003420 -0.000008515 -0.000028437 -0.000032602 -0.000005822 0.000030959 -0.000011302 -0.000079074 -0.000064536 0.000002314 -0.000056668 0.000059902 -0.000006046 -0.000056209 0.000052200 0.000006738 -0.000054072 -0.000068715 -0.000012522 0.000028614 0.000037134 0.000007692 0.000053668 -0.000004818 -0.000020466 0.000019437 -0.000033991 -0.000007951 0.000055686 0.000004540 0.000024920 -0.000029115 0.000013034 0.000008656 -0.000010202 0.000007271 0.000018436 -0.000026206 -0.000011621 -0.000008640 -0.000006156 -0.000011122 -0.000019227 -0.000045231 -0.000038742 -0.000013880 -0.000045347 0.000039099 0.000010423 -0.000079962 0.000001007 0.000070718 -0.000018874 -0.000007417 0.000010239 -0.000016053 0.000008466 -0.000010070 -0.000001914 -0.000004303 -0.000001591 -0.000026604 -0.000002415 0.000006418 -0.000002138 0.000005538 0.000001836 -0.000026353 -0.000003314 -0.000009461 0.000004829 -0.000002983 -0.000004407 0.000004326 0.000007162 -0.000005814 0.000004869 0.000002358 0.000003351 0.000004845 -0.000007401 0.000002559 356.55299999999977 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000017391 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H10Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.55299999999977 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000017391-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 000017391 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 35 35 35 14 14 14 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 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 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| 0.000154 0.000035 0.019768 0.005654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.408699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.8939099337 274 628 274 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 356.55299999999977 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.667166 0.000000 11.004424 11.004263 0.000000 6.055703 8.830262 4.994873 0.000000 8.832538 6.055688 4.994758 4.782988 0.000000 7.072322 7.070659 4.527097 2.395775 2.395639 0.000000 9.495784 8.324557 2.689166 4.110074 2.308910 2.444559 0.000000 8.324617 9.494588 2.689329 2.308858 4.110023 2.444538 2.417464 0.000000 4.637481 8.341314 6.386075 1.420495 5.346542 3.035701 5.205606 3.698157 0.000000 8.343559 4.637402 6.385962 5.345969 1.420533 3.035008 3.698188 5.205237 5.556132 0.000000 7.083177 8.369534 3.960999 1.375364 3.592745 1.367428 2.737966 1.388781 2.547800 4.390892 0.000000 8.371347 7.082687 3.960789 3.592812 1.375394 1.367436 1.388703 2.737862 4.391485 2.547647 2.303247 0.000000 4.104495 9.381249 7.333944 2.422531 6.740926 4.413826 6.476557 4.683210 1.421792 6.921195 3.751241 5.755832 0.000000 4.113147 7.089763 7.069071 2.502811 4.938680 2.990829 5.396471 4.471205 1.419567 4.816741 3.129679 4.303683 2.453945 0.000000 9.380137 4.104622 7.333928 6.738527 2.422594 4.411926 4.683234 6.475279 6.918754 1.421736 5.753904 3.750584 8.281090 6.078131 0.000000 7.096361 4.112957 7.068794 4.940032 2.502720 2.991529 4.471155 5.396909 4.819568 1.419548 4.304428 3.129984 6.083850 3.902185 2.453914 0.000000 2.794796 9.343244 8.699824 3.726858 7.616308 5.422241 7.657297 6.027297 2.459697 7.565510 4.984685 6.789291 1.408605 2.839002 8.851300 6.543221 0.000000 2.796487 7.033666 8.476830 3.774924 6.075721 4.338614 6.766047 5.861848 2.449981 5.699318 4.531686 5.607856 2.822197 1.410782 6.830555 4.579261 2.455285 0.000000 9.341801 2.794984 8.699866 7.613730 3.726957 5.420335 6.027373 7.656007 7.562777 2.459697 6.787286 4.984125 8.851338 6.536629 1.408647 2.839037 9.223687 7.028016 0.000000 7.039771 2.796225 8.476607 6.076148 3.774879 4.338559 5.861821 6.766083 5.700930 2.449956 5.607889 4.531763 6.835578 4.577319 2.822189 1.410789 7.034078 4.861950 2.455319 0.000000 1.821819 8.237550 9.187960 4.234129 7.313615 5.373119 7.763747 6.505367 2.815667 7.020836 5.280771 6.709015 2.426593 2.436932 8.193322 5.881961 1.408796 1.407593 8.388313 6.144880 0.000000 8.238987 1.821821 9.187816 7.312069 4.234100 5.371829 6.505331 7.762905 7.019591 2.815588 6.707698 5.280408 8.195294 5.876668 2.426563 2.436897 8.390705 6.140569 1.408794 1.407573 7.448462 0.000000 9.365789 9.365353 1.812471 3.512461 3.512515 2.714626 1.344989 1.344937 4.819017 4.818934 2.288268 2.288191 5.927173 5.350228 5.926738 5.350385 7.227341 6.760377 7.226951 6.760405 7.566884 7.566595 0.000000 6.540165 9.849798 4.852102 1.024592 5.580146 3.254448 4.542205 2.328348 2.093374 6.268873 1.996937 4.298512 2.562430 3.383835 7.656994 5.932152 3.963554 4.534792 8.586391 7.088290 4.749416 8.321239 3.665607 0.000000 9.851771 6.540577 4.852228 5.580218 1.024586 3.254408 2.328624 4.542354 6.269374 2.093560 4.298594 1.997043 7.659219 5.930853 2.563345 3.383415 8.588730 7.087732 3.964326 4.534617 8.322533 4.749677 3.665907 6.292015 0.000000 4.961227 10.358985 7.152623 2.634848 7.288608 4.907844 6.696052 4.632847 2.188334 7.632485 3.988345 6.176522 1.096629 3.449990 9.025765 6.898281 2.166453 3.918808 9.693150 7.747577 3.418694 9.107613 5.949808 2.336098 8.143898 0.000000 4.972404 6.359651 6.657259 2.755993 3.972571 2.317703 4.696013 4.238192 2.176706 3.801884 2.876995 3.495042 3.441592 1.090253 5.037484 2.995544 3.929179 2.175932 5.551573 3.789562 3.428100 5.013165 4.879008 3.749726 4.965025 4.351342 0.000000 10.355861 4.961468 7.152610 7.285261 2.634866 4.905373 4.632797 6.694202 7.628816 2.188230 6.173891 3.987347 9.024161 6.891652 1.096615 3.449914 9.691269 7.741302 2.166512 3.918786 9.103898 3.418685 5.949086 8.140673 2.337558 9.704608 5.829726 0.000000 6.370828 4.972118 6.656941 3.977025 2.755903 2.320892 4.238187 4.697692 3.809177 2.176745 3.498020 2.877967 5.047254 3.001305 3.441584 1.090258 5.562551 3.797328 3.929219 2.175905 5.023501 3.428051 4.879606 4.968943 3.748930 5.839618 2.217932 4.351284 0.000000 2.928062 10.286846 9.484699 4.599286 8.676192 6.449917 8.622240 6.853175 3.452186 8.640140 5.914035 7.812955 2.177656 3.932503 9.929332 7.598467 1.093510 3.445426 10.279756 8.046688 2.179236 9.407289 8.104170 4.656780 9.641362 2.498031 5.022676 10.775345 6.610023 0.000000 2.926605 6.239729 9.123919 4.670890 6.164908 4.787999 7.187115 6.597682 3.441998 5.558828 5.233000 5.930949 3.916096 2.174730 6.524543 4.374199 3.444116 1.093959 6.525418 4.367329 2.175604 5.539538 7.360294 5.504729 7.168052 5.012697 2.508808 7.484036 3.808796 4.345824 0.000000 10.283314 2.928431 9.484836 8.672781 4.599426 6.447590 6.853287 8.620560 8.636243 3.452203 7.810401 5.913331 9.928056 7.590633 2.177730 3.932550 10.278170 8.038957 1.093523 3.445473 9.403093 2.179274 8.103657 9.638186 4.657812 10.776078 6.598265 2.498162 5.022727 11.332196 7.475970 0.000000 6.250183 2.926103 9.123703 6.166683 4.670844 4.788725 6.597695 7.187727 5.562510 3.441985 5.931856 5.233340 6.532079 4.374669 3.916057 2.174769 6.534755 4.370614 3.444084 1.093930 5.547557 2.175527 7.360549 7.169914 5.504355 7.492528 3.803233 5.012645 2.508832 7.487116 3.787056 4.345793 0.000000 C15H10Cl3N5 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 0 356.55299999999977 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,21,22,9,10,23,11,12,1,2,3,4,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:33ClClClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s3s7s8;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1503483 0.1404564 0.0730557 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= 14535 NPrTT= 72900 LenC2= 11611 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2229.84529174152 -2229.86890762364 -0.023615882120 -2230.16112981810 -0.292222194463 -2230.15024758540 0.010882232705 -2230.18564921645 -0.035401631055 -2230.19206637662 -0.006417160171 -2230.19225900052 -0.000192623897 -2230.19227126238 -0.000012261857 -2230.19227959469 -0.000008332314 -2230.19254709089 -0.000267496201 -2230.19254696053 0.000000130357 -2230.19254717288 -0.000000212345 -2230.19254760303 -0.000000430151 -2230.19254764008 -0.000000037049 -2230.19254764176 -0.000000001677 -2230.19254764202 -0.000000000259 -2230.19254764207 -0.000000000059 -2230.19254764 17 2.222349414914e+03 -9.380015650333e+03 2.865579777842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367526. IVT= 247576 IEndB= 247576 NGot= 939524096 MDV= 229554871 LenX= 229554871 LenY= 229479354 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= 37675 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130089. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 9.42D+02 1.92D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.97D+02 2.61D+00. 99 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.39D+00 1.85D-01. 99 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.00D-03 5.54D-03. 91 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.55D-07 9.95D-05. 23 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.76D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 7.08D-14 4.24D-08. 1 vectors produced by pass 7 Test12= 1.68D-14 1.00D-09 XBig12= 2.60D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.288 -0.082 310.116 -0.079 -20.459 89.647 717.970 -0.215 568.720 -0.259 -59.484 143.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3232.100S 2017-04-22T19:11:52.000+02:00 -100.71427 -100.71142 -100.71137 -14.07219 -14.07216 -14.03259 -14.03136 -14.03135 -10.04624 -10.04623 -10.04180 -9.98268 -9.98265 -9.97838 -9.97831 -9.93846 -9.93841 -9.93797 -9.93791 -9.93553 -9.93546 -9.92935 -9.92922 -9.19331 -9.19042 -9.19037 -7.01930 -7.01621 -7.01616 -7.00583 -7.00426 -7.00243 -7.00238 -7.00209 -7.00204 -0.98866 -0.93085 -0.90468 -0.85823 -0.84255 -0.82020 -0.81749 -0.77857 -0.77050 -0.77015 -0.70933 -0.70898 -0.69673 -0.69590 -0.64149 -0.62193 -0.59414 -0.59067 -0.57185 -0.56231 -0.54016 -0.53279 -0.50662 -0.49851 -0.47537 -0.45435 -0.45132 -0.44617 -0.43448 -0.42692 -0.42286 -0.41494 -0.40849 -0.40712 -0.40146 -0.39867 -0.38000 -0.36166 -0.35834 -0.35585 -0.35479 -0.34477 -0.33552 -0.33204 -0.31826 -0.30865 -0.28099 -0.27751 -0.27715 -0.27472 -0.26785 -0.26359 -0.25625 -0.25499 -0.24577 -0.24359 -0.21350 -0.21107 -0.09143 -0.09070 -0.06608 -0.06560 -0.04571 -0.03554 -0.02341 -0.02284 -0.02265 0.04061 0.04435 0.05297 0.07129 0.07826 0.07890 0.08755 0.10943 0.12133 0.12508 0.13282 0.13472 0.13550 0.14111 0.14444 0.15892 0.17251 0.17282 0.19683 0.19768 0.20737 0.20913 0.21416 0.22344 0.22417 0.23607 0.24812 0.24916 0.26124 0.26271 0.27901 0.28281 0.29073 0.29413 0.29749 0.30668 0.30857 0.31001 0.31503 0.31825 0.32314 0.33109 0.34233 0.34347 0.34873 0.35396 0.35458 0.35880 0.36085 0.36891 0.37272 0.37470 0.38385 0.39013 0.39330 0.39845 0.40060 0.40756 0.41014 0.41391 0.41554 0.42283 0.43643 0.43921 0.45031 0.46522 0.48079 0.49689 0.50993 0.51225 0.51812 0.52051 0.53791 0.55364 0.56410 0.56662 0.58791 0.58871 0.60080 0.60454 0.60694 0.61492 0.61805 0.62532 0.62622 0.63171 0.67362 0.67721 0.68021 0.68301 0.69684 0.70396 0.71757 0.72102 0.72827 0.74244 0.75326 0.76208 0.77546 0.78013 0.79944 0.81313 0.82003 0.83323 0.84881 0.84986 0.88748 0.90724 0.91709 0.92398 0.96544 0.96573 0.97696 0.98099 1.01435 1.02056 1.03116 1.04601 1.06416 1.07570 1.09689 1.10729 1.14747 1.16350 1.16710 1.18614 1.25381 1.27353 1.28278 1.32511 1.35260 1.37352 1.40813 1.44526 1.45560 1.47285 1.49719 5.86635 5.86671 5.86699 5.88852 5.89698 5.89795 5.89813 5.90119 5.90210 8.79089 8.80780 8.83494 22.24329 22.27190 22.40250 22.41380 22.42069 22.50162 22.50482 22.54657 22.55500 22.59911 22.61575 22.66726 22.66873 22.75169 22.75543 31.44028 31.45496 31.49127 31.52036 31.52115 217.69238 217.71011 217.74114 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 Cl Cl Cl N N N N N 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 -0.050497 -0.050436 0.005135 -0.415688 -0.416009 -0.141713 -0.028226 -0.028187 0.469014 0.469329 0.098648 0.098599 -0.433454 -0.299179 -0.433333 -0.299463 -0.185999 -0.204095 -0.186033 -0.204036 -0.127824 -0.127764 -0.304276 0.344517 0.344509 0.238666 0.297086 0.238803 0.296638 0.259300 0.258285 0.259317 0.258365 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 Cl Cl Cl N N N N N C C C C C C C C C C C C C C C -0.050497 -0.050436 0.005135 -0.071171 -0.071500 -0.141713 -0.028226 -0.028187 0.469014 0.469329 0.098648 0.098599 -0.194788 -0.002093 -0.194531 -0.002824 0.073301 0.054190 0.073285 0.054330 -0.127824 -0.127764 -0.304276 0.00000 9.61242177e-02 1.84346333e-03 -1.50602158e-04 3.79288010e+02 -8.15907439e-02 3.10115535e+02 -7.89492296e-02 -2.04592094e+01 8.96467004e+01 -5.0544 -3.1598 -0.0018 -0.0005 0.0013 3.9992 24.2600 28.2954 29.1462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2497 28.2106 29.1171 38.5435 73.9281 79.4322 115.4466 116.1604 156.4130 175.2270 176.4761 207.1742 207.7214 229.8818 242.6348 309.3081 318.2867 341.7674 342.5434 388.4411 390.5725 410.0517 415.3926 456.8408 468.6308 503.3662 506.7218 613.8247 618.6681 623.8590 638.4610 648.7139 655.3922 695.9336 698.8192 700.9049 703.8923 716.6639 725.8705 787.9164 790.5427 815.7237 819.7891 831.2441 845.2845 848.2429 880.0243 932.3604 942.6106 943.8695 961.7269 981.5972 994.6600 1000.4380 1040.2653 1074.4670 1075.9569 1115.4193 1115.7110 1182.8125 1187.3766 1190.3677 1191.8168 1244.6893 1252.1339 1293.9644 1298.7908 1348.9928 1350.7015 1389.2530 1397.2051 1406.0793 1411.6650 1476.7623 1477.4701 1504.4087 1505.6402 1535.8743 1571.4835 1595.7411 1604.1117 1606.7948 1609.4026 3129.4732 3129.7066 3164.9694 3165.3787 3174.5871 3174.7516 3202.6764 3203.3742 3518.0388 3518.8087 13.7225 3.8233 7.1545 14.4387 4.5959 10.3527 10.7086 8.7437 17.5831 12.8094 9.7443 6.9788 9.4030 16.2394 8.6331 5.2694 6.7711 5.9704 5.5264 7.2349 16.0550 2.9794 3.0753 10.4768 9.4563 2.7424 2.8465 7.7491 7.0358 4.7090 8.0080 3.9958 2.9561 2.9970 2.1294 4.0102 3.7830 3.1170 2.9072 6.8373 6.7291 1.3251 1.4191 1.5836 1.3665 4.4174 10.8550 6.4790 1.3552 1.3746 1.3408 1.5087 4.2113 2.7820 7.8941 2.6277 2.6518 1.3554 1.3624 1.1289 1.2360 3.1612 5.3229 2.7447 3.1730 1.3070 1.3469 3.6873 5.0688 8.5555 4.3635 3.6211 3.4016 2.3815 2.7422 8.8835 2.1849 2.8425 7.2370 4.8474 4.3366 6.4698 5.9655 1.0905 1.0904 1.0914 1.0914 1.0954 1.0954 1.0945 1.0942 1.0753 1.0754 0.0048 0.0018 0.0036 0.0126 0.0148 0.0385 0.0841 0.0695 0.2534 0.2317 0.1788 0.1765 0.2390 0.5056 0.2994 0.2970 0.4042 0.4109 0.3821 0.6432 1.4430 0.2952 0.3127 1.2883 1.2236 0.4094 0.4306 1.7202 1.5866 1.0798 1.9233 0.9907 0.7481 0.8552 0.6127 1.1607 1.1043 0.9432 0.9025 2.5009 2.4777 0.5195 0.5619 0.6447 0.5753 1.8727 4.9530 3.3184 0.7094 0.7215 0.7306 0.8565 2.4548 1.6405 5.0332 1.7873 1.8087 0.9936 0.9992 0.9305 1.0267 2.6392 4.4547 2.5054 2.9310 1.2893 1.3386 3.9535 5.4485 9.7288 5.0189 4.2180 3.9939 3.0600 3.5269 11.8458 2.9183 3.9506 10.5300 7.2726 6.5746 9.8416 9.1039 6.2922 6.2930 6.4413 6.4427 6.5042 6.5048 6.6147 6.6156 7.8412 7.8450 0.0020 0.3329 0.0126 0.6751 0.2961 0.3181 0.3453 0.0580 0.2869 1.2387 2.1956 3.1781 0.0963 1.4789 0.8915 3.0312 2.5941 0.8214 0.3201 1.9051 38.0829 0.2197 0.0027 15.6540 17.2573 71.4783 0.1768 0.6981 0.1167 15.4986 1.8844 4.1684 0.4341 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