Gaussian 09 GINC-KIMIK2031 CBGUSER 000049945 EM64L-G09RevD.01 15-May-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 291.0459999999998 0 1 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25229.inp" -scrdir="/scratch/" chk=000049945.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 000049945 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 35 35 16 16 16 14 14 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 15 16 11 31 12 32 13 8 9 10 13 14 30 11 20 21 12 22 23 13 24 25 26 27 28 29 15 16 17 18 19 33 19 34 35 1.7287 1.7285 1.4216 0.9724 1.4215 0.9726 1.2268 1.4624 1.4625 1.4624 1.3934 1.4153 1.0179 1.5203 1.0992 1.0947 1.5204 1.0983 1.0934 1.519 1.0972 1.0944 1.0912 1.0951 1.0922 1.0949 1.3879 1.388 1.395 1.3949 1.3947 1.087 1.395 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 8 9 13 13 14 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 13 13 24 3 3 3 8 8 26 4 4 4 9 9 28 5 5 7 7 7 15 1 1 14 2 2 14 15 15 19 16 16 19 17 17 18 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 9 10 10 14 30 30 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 7 10 10 15 16 16 14 17 17 14 18 18 19 33 33 19 34 34 18 35 35 107.1544 107.6365 110.4576 110.4573 110.4568 127.6009 117.2937 113.8374 110.6782 111.2755 113.5848 109.2527 106.4097 105.3619 110.6781 111.8892 112.6511 110.271 104.6886 106.3509 109.4273 111.2729 112.4525 110.6159 104.2269 108.6318 108.746 105.112 108.4685 113.5727 111.3022 109.3465 108.7466 105.9399 108.0603 113.8173 111.422 108.5701 127.1599 122.6153 110.2241 119.5311 119.4761 120.9927 122.2584 118.2356 119.506 122.2396 118.261 119.4994 120.0019 120.9448 119.0534 120.0042 120.9448 119.051 119.9959 120.0029 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 30 30 13 13 30 30 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 7 7 16 16 7 7 15 15 1 1 14 14 2 2 14 14 15 15 33 33 16 16 34 34 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 26 27 9 28 29 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 5 10 5 10 15 16 15 16 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 5 7 5 7 5 7 1 17 1 17 2 18 2 18 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -178.6581 59.3979 -57.4723 60.9881 -61.7248 -177.9241 59.2681 -62.4127 178.8888 -178.2322 60.087 -58.6115 -175.7331 60.8495 -58.9135 61.7669 -61.6505 178.5865 57.5031 -65.0428 172.8261 -179.9967 57.4574 -64.6737 -0.2921 179.9958 165.9696 -13.7425 -89.9953 89.9071 103.3447 -76.7529 179.257 -64.0984 59.8248 -57.8795 58.765 -177.3118 55.4104 172.055 -64.0218 179.2611 -62.9107 60.2594 -56.3926 61.4356 -175.3943 57.6277 175.456 -61.3739 29.9967 -150.2757 152.9337 -27.3387 -90.4814 89.2462 -0.1239 179.8967 179.9752 -0.0042 0.1986 -179.9001 -179.9004 0.0009 -179.9762 0.0135 0.004 179.9937 179.9078 -0.0711 0.0026 -179.9764 -0.0006 179.9894 -179.9905 -0.0005 -0.0028 -179.9927 179.9766 -0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10071 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00216 0.00309 0.00433 0.00486 0.00727 0.01038 0.01268 0.01402 0.01474 0.01659 0.01964 0.02019 0.02157 0.02158 0.02159 0.02166 0.02183 0.02208 0.02261 0.03319 0.04040 0.04246 0.04827 0.05052 0.05335 0.05660 0.05692 0.05736 0.05925 0.06005 0.06508 0.10189 0.10234 0.10593 0.11201 0.11674 0.12589 0.13331 0.13419 0.13755 0.14222 0.15764 0.15926 0.15995 0.16000 0.16038 0.16483 0.19116 0.21635 0.22013 0.22264 0.22729 0.23295 0.23618 0.23827 0.24577 0.24993 0.25209 0.25304 0.27295 0.28071 0.28892 0.29990 0.30585 0.30912 0.32267 0.32993 0.33232 0.33908 0.33953 0.34162 0.34397 0.34457 0.34584 0.34691 0.35070 0.35156 0.35185 0.35253 0.35387 0.37171 0.38659 0.39992 0.41985 0.42517 0.42753 0.43350 0.44169 0.44762 0.46480 0.46652 0.46950 0.47871 0.49078 0.52473 0.52910 0.53193 0.91013 RFO step: Lambda=-1.51713343D-08. 1 2 0.00088825 0.00000061 0.00000051 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.42667 3.45154 2.78835 1.86960 2.78935 1.87163 2.37582 2.77131 2.77298 2.72315 2.65918 2.68279 1.93576 2.92107 2.09097 2.09771 2.93768 2.09950 2.09678 2.95230 2.09948 2.10484 2.09408 2.09462 2.09105 2.08275 2.68576 2.68549 2.66022 2.65413 2.66787 2.06585 2.67034 2.06548 2.06750 1.90910 1.90016 2.08909 2.08223 2.09901 2.17038 2.04861 2.04085 2.02472 1.89397 1.91685 1.88354 1.87431 1.86393 2.03045 1.88651 1.91216 1.89321 1.87332 1.86125 2.04155 1.90475 1.92269 1.86125 1.86791 1.85633 1.83103 1.94506 1.93947 1.93111 1.93269 1.88504 1.92958 1.95777 1.81843 1.93392 1.92614 1.89450 2.14583 2.17519 1.96214 2.14140 2.11255 2.02905 2.09245 2.05865 2.13087 2.06323 2.07151 2.14845 2.08551 2.08791 2.10951 2.07067 2.09705 2.11537 2.10043 2.09170 2.09099 -3.11530 1.07745 -1.02592 1.23260 -0.93557 -2.98133 1.66273 -0.46011 -2.49173 -1.30776 2.85258 0.82096 -1.27806 2.87144 0.84975 1.69076 -0.44292 -2.46461 1.56737 -0.54641 -2.57838 -1.40213 2.76728 0.73531 -0.00161 3.13265 2.90189 -0.24704 -1.04318 2.11951 2.33554 -0.78495 -3.12118 -1.02145 1.06812 -0.99279 1.10694 -3.08668 1.01090 3.11063 -1.08299 3.11499 -0.98643 1.11252 -1.03803 1.14374 -3.04050 0.96684 -3.13458 -1.03563 -0.05510 3.09397 2.08137 -1.05274 -2.22063 0.92845 -0.08996 3.10569 3.03148 -0.05606 0.01147 -3.13179 -3.11032 0.02960 -3.04836 0.06924 0.04018 -3.12540 -3.13082 -0.00421 0.01245 3.13906 0.00485 3.13436 -3.11246 0.01705 -0.03026 3.12341 3.12647 -0.00304 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00013 -0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00006 0.00009 -0.00009 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00007 0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00036 0.00031 0.00032 0.00003 -0.00002 -0.00005 0.00071 0.00082 0.00081 0.00096 0.00106 0.00106 0.00085 0.00075 0.00073 0.00061 0.00051 0.00050 0.00011 0.00007 0.00010 0.00035 0.00031 0.00035 -0.00003 0.00003 -0.00002 0.00004 -0.00007 -0.00011 -0.00008 -0.00012 0.00057 0.00063 0.00063 0.00046 0.00053 0.00053 0.00040 0.00046 0.00047 -0.00036 -0.00032 -0.00032 -0.00031 -0.00026 -0.00027 -0.00033 -0.00029 -0.00030 -0.00028 -0.00035 -0.00025 -0.00031 -0.00027 -0.00034 0.00005 0.00000 0.00009 0.00003 0.00002 0.00001 -0.00002 -0.00003 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0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 3.42661 3.45149 2.78840 1.86962 2.78937 1.87163 2.37581 2.77128 2.77301 2.72313 2.65920 2.68282 1.93576 2.92106 2.09096 2.09774 2.93764 2.09946 2.09681 2.95236 2.09949 2.10483 2.09406 2.09464 2.09106 2.08275 2.68578 2.68550 2.66023 2.65414 2.66787 2.06586 2.67034 2.06548 2.06750 1.90907 1.90017 2.08909 2.08224 2.09894 2.17033 2.04860 2.04090 2.02462 1.89392 1.91692 1.88355 1.87441 1.86389 2.03036 1.88643 1.91227 1.89337 1.87325 1.86122 2.04152 1.90479 1.92272 1.86120 1.86790 1.85635 1.83109 1.94515 1.93940 1.93107 1.93266 1.88504 1.92961 1.95774 1.81849 1.93402 1.92600 1.89446 2.14583 2.17522 1.96211 2.14135 2.11257 2.02909 2.09243 2.05870 2.13085 2.06324 2.07152 2.14842 2.08551 2.08792 2.10950 2.07067 2.09705 2.11537 2.10045 2.09169 2.09099 -3.11516 1.07755 -1.02582 1.23295 -0.93535 -2.98109 1.66365 -0.45910 -2.49069 -1.30638 2.85405 0.82247 -1.27699 2.87242 0.85075 1.69138 -0.44239 -2.46407 1.56721 -0.54653 -2.57856 -1.40184 2.76761 0.73558 -0.00148 3.13276 2.90198 -0.24697 -1.04353 2.11913 2.33524 -0.78528 -3.12048 -1.02064 1.06887 -0.99222 1.10762 -3.08606 1.01148 3.11132 -1.08235 3.11443 -0.98693 1.11195 -1.03863 1.14319 -3.04111 0.96625 -3.13511 -1.03623 -0.05489 3.09420 2.08158 -1.05252 -2.22042 0.92867 -0.08986 3.10573 3.03161 -0.05599 0.01146 -3.13182 -3.11036 0.02954 -3.04846 0.06916 0.04014 -3.12543 -3.13083 -0.00421 0.01245 3.13908 0.00482 3.13436 -3.11249 0.01704 -0.03023 3.12342 3.12650 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.006044 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.735805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 15 16 11 31 12 32 13 8 9 10 13 14 30 11 20 21 12 22 23 13 24 25 26 27 28 29 15 16 17 18 19 33 19 34 35 1.8133 1.8265 1.4755 0.9894 1.4761 0.9904 1.2572 1.4665 1.4674 1.441 1.4072 1.4197 1.0244 1.5458 1.1065 1.1101 1.5546 1.111 1.1096 1.5623 1.111 1.1138 1.1081 1.1084 1.1065 1.1021 1.4212 1.4211 1.4077 1.4045 1.4118 1.0932 1.4131 1.093 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 8 9 13 13 14 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 13 13 24 3 3 3 8 8 26 4 4 4 9 9 28 5 5 7 7 7 15 1 1 14 2 2 14 15 15 19 16 16 19 17 17 18 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 9 10 10 14 30 30 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 7 10 10 15 16 16 14 17 17 14 18 18 19 33 33 19 34 34 18 35 35 109.3836 108.8712 119.6958 119.3031 120.2645 124.3535 117.3769 116.9323 116.0081 108.5165 109.8273 107.9186 107.3899 106.7953 116.3362 108.0893 109.5586 108.4729 107.3332 106.6416 116.972 109.1343 110.1622 106.6417 107.0233 106.36 104.9104 111.4439 111.1233 110.6444 110.7349 108.0048 110.5565 112.1719 104.1886 110.8054 110.3595 108.5466 122.9468 124.6293 112.4224 122.6933 121.0404 116.2561 119.8884 117.9521 122.0899 118.2145 118.6886 123.0969 119.4908 119.6287 120.866 118.6404 120.1518 121.202 120.346 119.8455 119.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 32 32 32 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 30 30 13 13 30 30 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 7 7 16 16 7 7 15 15 1 1 14 14 2 2 14 14 15 15 33 33 16 16 34 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 26 27 9 28 29 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 5 10 5 10 15 16 15 16 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 5 7 5 7 5 7 1 17 1 17 2 18 2 18 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -178.4933 61.7331 -58.7811 70.6225 -53.6039 -170.8179 95.2676 -26.3624 -142.7658 -74.929 163.441 47.0376 -73.2275 164.5214 48.6871 96.8736 -25.3775 -141.2119 89.8039 -31.307 -147.7303 -80.3359 158.5533 42.13 -0.0921 179.4875 166.2659 -14.1545 -59.77 121.439 133.8168 -44.9742 -178.8302 -58.5246 61.1987 -56.8827 63.4229 -176.8538 57.9202 178.2258 -62.0509 178.4759 -56.5183 63.7429 -59.4746 65.5312 -174.2076 55.396 -179.5982 -59.337 -3.1571 177.2717 119.2535 -60.3178 -127.2325 53.1962 -5.1542 177.9429 173.6908 -3.2121 0.6573 -179.4385 -178.2082 1.696 -174.6584 3.9674 2.302 -179.0723 -179.3829 -0.2412 0.7133 179.855 0.2778 179.5853 -178.3306 0.977 -1.7341 178.9581 179.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0459999999998 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461388 0.000000 5.420637 8.585212 0.000000 8.453756 8.013468 6.331814 0.000000 4.000942 3.991138 4.804276 6.138372 0.000000 5.129344 5.809007 3.685900 3.685863 2.759046 0.000000 3.016952 3.015242 5.906412 6.502083 2.347684 3.595709 0.000000 4.394478 6.453375 2.391967 4.793046 2.975446 1.462440 3.823292 0.000000 6.275092 6.851828 4.163798 2.391930 4.192252 1.462466 4.740628 2.402623 0.000000 4.551352 4.548539 4.794175 4.180946 2.412698 1.462440 2.390004 2.402598 2.402612 0.000000 5.577299 7.816040 1.421624 5.026054 4.075519 2.453624 5.303130 1.520304 2.865490 3.754842 0.000000 7.307242 6.744291 5.597411 1.421509 4.737781 2.453690 5.232126 3.753720 1.520359 2.891219 4.229419 0.000000 3.637321 3.634522 4.993906 5.629181 1.226794 2.433874 1.393381 2.822218 3.741622 1.518974 4.208492 4.272420 0.000000 2.734195 2.733821 6.725717 7.904047 3.001382 4.875253 1.415252 4.908098 6.105883 3.771571 6.318810 6.610945 2.520098 0.000000 1.728725 4.022495 6.581954 8.759128 3.688410 5.499947 2.421862 5.159042 6.756498 4.607968 6.472034 7.498723 3.372882 1.387873 0.000000 4.022944 1.728454 7.932625 8.574277 3.683464 5.791237 2.421301 6.041149 7.000061 4.606920 7.426265 7.261790 3.371594 1.388008 2.415916 0.000000 2.686313 4.517712 7.703385 10.121922 4.782079 6.837698 3.696890 6.463252 8.128298 5.953870 7.703260 8.840137 4.641665 2.404009 1.394987 2.789754 0.000000 4.517843 2.686328 8.885097 9.962275 4.778181 7.074007 3.696387 7.186923 8.331741 5.952939 8.520608 8.639957 4.640618 2.403947 2.789624 1.394873 2.415868 0.000000 3.990855 3.991038 8.783645 10.663738 5.242288 7.526608 4.191171 7.368245 8.829075 6.523071 8.642692 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74382 1.22403 0.97466 1.00942 1.09318 0.91863 1.79701 1.79194 1.79949 0.22719 0.22769 0.22754 0.85685 0.79188 0.88240 0.80257 0.70480 0.89056 0.74382 1.22403 0.97457 1.00955 1.09169 0.91838 1.80199 1.78513 1.80145 0.22692 0.22823 0.22742 0.91900 0.70519 0.90703 0.90575 0.57488 0.92918 1.13228 0.85954 0.94158 0.90133 1.18054 0.98598 1.30115 0.41527 0.23062 0.49431 1.13228 0.85955 0.94409 0.89139 1.11438 1.33407 1.01907 0.37722 0.52993 0.21947 1.13247 0.85918 0.97601 0.84005 1.31708 1.03256 1.04943 0.41857 0.34092 0.20475 1.15937 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0.92895 0.80058 0.03219 0.10081 0.21720 1.17438 0.81413 0.75814 0.51653 0.94252 0.90360 0.77759 0.14265 -0.01665 0.19767 0.51836 0.29391 0.51443 0.20696 0.52033 0.31506 0.51932 0.23071 0.51927 0.28251 0.51628 0.23079 0.53006 0.27118 0.52075 0.26172 0.52839 0.27484 0.51782 0.23355 0.49538 0.18931 0.49973 0.15361 0.50015 0.16708 0.51454 0.22276 0.51467 0.22473 0.51760 0.23585 -2.4458 -0.5367 3.7336 4.4955 -108.5515 -128.8849 -126.0648 9.7121 3.5719 -7.0145 12.6155 -7.7178 -4.8977 9.7121 3.5719 -7.0145 -120.3083 19.5170 -2.3048 4.7673 114.1555 -16.7655 45.6888 -4.8568 -18.6404 -30.1775 -7254.5279 -2452.7194 -487.4211 489.0588 103.3762 80.3053 -124.0536 31.4881 -103.2557 -1622.6026 -1235.1282 -450.9405 -118.9314 -64.7752 -35.7112 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 0 291.0459999999998 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590663 0.000000 5.468768 8.987635 0.000000 7.736280 7.360368 6.093971 0.000000 3.172396 4.723191 4.662686 4.607074 0.000000 5.284227 6.075470 3.758334 3.833104 2.941628 0.000000 3.117049 3.042195 6.072926 6.188607 2.342034 3.775679 0.000000 5.358259 7.290656 2.395896 4.594112 3.586877 1.466512 4.653076 0.000000 6.338668 6.335819 4.656767 2.491345 3.490442 1.467397 4.578365 2.536937 0.000000 4.460288 4.851905 4.540562 4.743061 2.500742 1.441029 2.469414 2.509150 2.522156 0.000000 4.598981 7.604374 1.475529 5.003845 3.239496 2.555013 4.774662 1.545763 3.481967 3.274373 0.000000 6.365646 6.669932 4.821179 1.476060 3.307806 2.567856 5.014483 3.294606 1.554551 3.495527 3.611815 0.000000 3.295116 4.072500 4.924052 4.999531 1.257231 2.561152 1.407179 3.432748 3.361518 1.562291 3.534167 3.717206 0.000000 2.806510 2.794602 6.958143 7.013895 2.894421 5.043384 1.419672 5.840412 5.742954 3.835104 5.685277 5.902338 2.500050 0.000000 1.813314 4.099197 6.820998 7.679867 3.202966 5.685922 2.493008 6.193882 6.496975 4.629975 5.693983 6.478070 3.204664 1.421243 0.000000 4.099047 1.826476 8.304429 7.573272 3.984446 6.054401 2.472975 7.026918 6.540850 4.827447 6.979233 6.660373 3.604128 1.421099 2.413802 0.000000 2.768181 4.626274 8.002304 8.684359 4.369496 7.028170 3.783849 7.532935 7.744875 6.002148 6.920259 7.571802 4.531856 2.475357 1.407727 2.799817 0.000000 4.627685 2.787754 9.324659 8.609693 4.995678 7.342591 3.775338 8.248830 7.795275 6.163632 8.035824 7.749330 4.836796 2.484339 2.818708 1.404502 2.450652 0.000000 4.088239 4.102759 9.177354 9.105580 5.138060 7.754791 4.277700 8.458336 8.318484 6.652589 7.995862 8.143069 5.201769 2.858281 2.435473 2.423219 1.411774 1.413084 0.000000 6.409569 8.158082 2.575900 4.381168 4.460597 2.098964 5.665800 1.106495 2.608693 3.402073 2.160131 3.310652 4.402625 6.862372 7.240440 7.999696 8.559336 9.228348 9.464928 0.000000 5.411383 7.504696 2.577937 5.620561 4.192277 2.118308 4.788051 1.110062 3.382245 2.715669 2.155757 4.343419 3.790251 6.024497 6.363517 7.248010 7.737729 8.493739 8.698419 1.779438 0.000000 6.633614 5.662180 5.666016 2.724169 3.752594 2.097617 4.392472 3.431789 1.111006 2.594972 4.429791 2.178408 3.410177 5.553848 6.510454 6.146673 7.725512 7.429550 8.125271 3.606915 4.108391 0.000000 7.274123 7.330276 4.780231 2.673149 4.536017 2.115309 5.594838 2.745622 1.109569 3.354216 3.873684 2.162303 4.392290 6.809643 7.549499 7.616963 8.818731 8.889398 9.418898 2.373656 3.513080 1.780885 0.000000 4.298715 5.284159 4.398072 5.753971 3.164341 2.088163 2.701242 2.609353 3.414692 1.110996 3.366396 4.465079 2.160838 4.057310 4.718557 5.151929 6.123845 6.469109 6.874350 3.585812 2.350049 3.568401 4.064508 0.000000 5.233471 4.347447 5.577015 4.835919 3.211298 2.103250 2.654744 3.384566 2.703824 1.113835 4.330041 3.833067 2.168011 4.025775 5.081641 4.737189 6.398453 6.128943 6.837949 4.108120 3.541541 2.311094 3.479229 1.781027 0.000000 4.905985 7.676391 2.144925 4.304352 3.085220 2.835338 5.043459 2.196632 3.327063 3.680967 1.108139 2.982510 3.707946 5.832072 5.829199 7.041130 6.958028 8.029116 7.976149 2.528057 3.088411 4.314781 3.763241 4.058650 4.661181 0.000000 3.509945 6.988758 2.141168 5.578337 2.704339 2.856249 4.041384 2.198002 3.973869 3.063180 1.108427 4.116870 2.968204 4.829382 4.706915 6.185678 5.930114 7.185448 7.062396 3.091065 2.513991 4.752786 4.575835 3.020084 4.175348 1.793294 0.000000 5.620461 5.914293 5.064430 2.153126 2.492082 2.837453 4.331745 3.671708 2.205229 3.351807 3.709900 1.106535 3.106602 5.037203 5.570235 5.753081 6.584315 6.762934 7.116591 3.974540 4.670799 2.562353 3.094019 4.368042 3.726188 3.045282 3.932276 0.000000 6.453240 7.550626 4.129703 2.047191 3.645723 2.880571 5.598488 3.089954 2.196251 4.003432 3.117445 1.102143 4.219652 6.454797 6.831547 7.350825 7.915918 8.393169 8.630662 2.930662 4.198062 3.096592 2.493923 4.820193 4.556154 2.315755 3.812344 1.793032 0.000000 3.922091 2.794612 6.576477 6.561717 3.220062 3.970743 1.024361 4.938762 4.773805 2.546925 5.328782 5.464135 2.086901 2.093362 3.287356 2.754809 4.500328 4.120521 4.826894 5.917479 4.928378 4.427553 5.710382 2.622735 2.378572 5.702685 4.673430 4.911373 6.130299 0.000000 5.368510 9.387367 0.989351 6.613782 4.915321 4.538091 6.446421 3.276654 5.398385 5.213614 2.031010 5.347578 5.345898 7.165615 6.836535 8.532883 7.907029 9.441422 9.148959 3.501023 3.487864 6.407519 5.599465 5.081717 6.292137 2.429575 2.407166 5.465786 4.583221 7.052046 0.000000 7.887284 6.800677 6.820470 0.990425 4.714978 4.119316 6.026445 5.120368 2.752807 4.791499 5.625571 2.026177 4.989891 6.808152 7.608778 7.196811 8.571033 8.223282 8.845473 5.027593 6.082505 2.573612 3.073773 5.859926 4.679487 4.996472 6.074352 2.385470 2.875389 6.322610 7.362073 0.000000 2.874257 5.719331 8.135143 9.312050 4.955230 7.648215 4.658336 7.981946 8.417909 6.717477 7.188886 8.161377 5.259390 3.456639 2.167582 3.892887 1.093202 3.445699 2.184440 8.997888 8.172424 8.509554 9.466862 6.773002 7.232049 7.218627 6.170432 7.182818 8.380195 5.418356 7.910821 9.283585 0.000000 5.719816 2.905600 10.335792 9.176740 5.907672 8.150038 4.642618 9.148712 8.491697 6.967378 9.013952 8.442585 5.716436 3.465716 3.911551 2.170127 3.447635 1.093004 2.189006 10.099220 9.409082 8.018392 9.575169 7.318252 6.798719 8.973956 8.202476 7.461991 9.159420 4.849075 10.479752 8.694666 4.359939 0.000000 4.940406 4.962617 10.108494 10.000841 6.129245 8.814542 5.371669 9.494344 9.344114 7.737619 8.960426 9.087221 6.270522 3.952307 3.427257 3.417326 2.174275 2.175016 1.094074 10.493075 9.748084 9.151426 10.448436 7.960345 7.922432 8.898499 8.019545 8.034071 9.553026 5.906089 10.016546 9.729230 2.517175 2.523173 0.000000 0.4062041 0.1736350 0.1388453 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10165 LenP2D= 31429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1720.48919021526 -1720.33138785342 0.157802361841 -1720.71698576042 -0.385597906994 -1720.61506956672 0.101916193695 -1720.85866053693 -0.243590970212 -1720.90103526313 -0.042374726195 -1720.90263251635 -0.001597253220 -1720.90290667474 -0.000274158394 -1720.90294190401 -0.000035229265 -1720.90295065169 -0.000008747681 -1720.90295242758 -0.000001775893 -1720.90295266943 -0.000000241851 -1720.90295265503 0.000000014403 -1720.90295286918 -0.000000214150 -1720.90295288917 -0.000000019993 -1720.90295288990 -0.000000000726 -1720.90295289002 -0.000000000124 -1720.90295289007 -0.000000000045 -1720.90295289 18 1.716038482566e+03 -7.483298590025e+03 2.333537539271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62245989e-01 -2.11161243e-01 1.46889306e+00 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 17 17 8 8 8 7 7 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 1 1 0.024589867 0.023593569 0.013297102 0.016129874 -0.033673695 -0.006538278 -0.022650043 0.028529158 0.010498066 0.035181054 -0.011279383 -0.004025114 -0.015096185 0.014656004 -0.036557756 0.001173098 -0.001343400 -0.002465981 -0.000821576 -0.006199863 0.006444475 0.005398849 0.015696700 -0.005485701 -0.000907127 -0.012635033 -0.015623284 -0.000013858 0.000886189 -0.013198619 0.007343797 -0.006421010 -0.003623920 -0.010020912 -0.003014821 -0.000210371 0.000665340 -0.010309619 0.031798524 0.030637802 -0.005209181 -0.003639963 -0.028273995 -0.003644586 -0.008772338 -0.028231409 0.018180416 -0.001117118 -0.009552142 0.012578316 0.001587914 -0.013093070 -0.008270370 -0.005166504 -0.004248364 0.000827199 -0.000700075 0.002192655 0.004144430 0.014063786 -0.003460291 -0.004758693 -0.005481552 -0.000694938 0.001650629 0.017442148 0.000913410 0.004943391 -0.004218465 -0.002090265 0.000180387 0.015166970 0.006632172 -0.006779801 -0.000376899 0.009493028 -0.013327259 0.004200626 -0.000503081 -0.012387774 -0.008122846 -0.015060743 -0.003405970 -0.000863729 0.001450053 0.001130060 -0.003573810 0.006985369 0.000271183 0.005765785 0.008038674 0.013051119 -0.005043672 0.003299449 0.001073580 0.015861648 0.000811116 0.005233104 0.001761269 -0.001053969 -0.005132108 -0.002016178 -0.005163639 0.001167132 -0.001066140 0.036557756 0.012203147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1720.94544992500 -1720.94547643070 -0.000026505701 -1720.94547548703 0.000000943668 -1720.94547690068 -0.000001413643 -1720.94547690169 -0.000000001012 -1720.94547692762 -0.000000025932 -1720.94547692829 -0.000000000673 -1720.94547692838 -0.000000000083 -1720.94547692840 -0.000000000025 -1720.94547693 9 1.714550899161e+03 -7.468958487819e+03 2.327393572376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729606 -100.718310 -18.752872 -18.750266 -18.749856 -14.054990 -13.994921 -10.014671 -9.994132 -9.991426 -9.991104 -9.949319 -9.942532 -9.941315 -9.940269 -9.928085 -9.925161 -9.922211 -9.918616 -9.208515 -9.197248 -7.034274 -7.023329 -7.020585 -7.020187 -7.009189 -7.008675 -0.967927 -0.914472 -0.913753 -0.886363 -0.844024 -0.827268 -0.809591 -0.769096 -0.713399 -0.687124 -0.679153 -0.678364 -0.621861 -0.588329 -0.576182 -0.560924 -0.547472 -0.522708 -0.506976 -0.469658 -0.461062 -0.454558 -0.446596 -0.442444 -0.434828 -0.422485 -0.420672 -0.409754 -0.389861 -0.388269 -0.378241 -0.371863 -0.367358 -0.363209 -0.353492 -0.352079 -0.339174 -0.331233 -0.327689 -0.317855 -0.302944 -0.297242 -0.296286 -0.281159 -0.274764 -0.270250 -0.265142 -0.238696 -0.231360 -0.224167 -0.211746 -0.208894 -0.160051 -0.076044 -0.069547 -0.055092 -0.035530 -0.009036 0.035564 0.041672 0.047394 0.066153 0.070274 0.097215 0.104810 0.113595 0.118327 0.123937 0.126329 0.127467 0.130057 0.135591 0.145059 0.151378 0.160422 0.163126 0.170757 0.181675 0.183411 0.187203 0.196742 0.205460 0.221446 0.225115 0.227410 0.234742 0.237999 0.247771 0.256846 0.267682 0.274145 0.284819 0.300533 0.306590 0.315669 0.317203 0.323311 0.329232 0.332276 0.345074 0.349183 0.350773 0.354151 0.357152 0.362427 0.371622 0.372392 0.380620 0.387302 0.395865 0.402356 0.405318 0.410953 0.429538 0.436381 0.440093 0.460122 0.471996 0.486857 0.493061 0.500531 0.508874 0.527192 0.532385 0.566779 0.575021 0.581641 0.593460 0.603360 0.643737 0.647138 0.656084 0.664318 0.672875 0.678659 0.689091 0.713807 0.725912 0.740581 0.749005 0.760541 0.769673 0.784131 0.814164 0.820117 0.838544 0.844430 0.868738 0.879063 0.886551 0.893452 0.898141 0.902316 0.929456 0.935069 0.948703 0.954397 0.980602 0.984120 1.003394 1.013781 1.035379 1.053083 1.060364 1.080300 1.088716 1.107573 1.123393 1.136726 1.157140 1.160832 1.171028 1.177231 1.222637 1.247686 1.297055 1.391188 1.408387 1.411919 1.427271 1.476668 1.652647 1.675900 1.780173 5.854868 5.877292 5.883569 5.890743 5.902925 5.930833 8.782327 8.857979 22.240835 22.424093 22.480382 22.514414 22.515479 22.538451 22.569858 22.620283 22.623617 22.639970 22.651778 22.743343 31.497442 31.514345 41.486547 41.500126 41.576411 217.682992 217.768546 137.016893 137.016835 29.116585 29.119266 29.119204 22.044890 22.049525 15.957640 15.955544 15.955752 15.955720 15.957118 15.954839 15.955923 15.954866 15.959716 15.959525 15.958700 15.958433 21.398255 21.398276 20.479300 20.478778 20.497528 20.497771 20.497778 20.497939 2.457334 2.540461 2.547080 2.046350 1.825124 2.000286 2.552558 2.449860 1.793902 2.122246 1.654403 1.559119 1.715956 1.685758 1.716535 1.593951 1.708681 1.472630 1.397088 1.416271 1.336514 1.406237 1.556128 1.283033 1.507187 1.698099 1.518315 1.768363 1.194304 1.267303 1.424918 1.513390 1.800816 1.613481 1.693426 1.622224 1.436538 1.676481 1.593708 1.381343 1.329504 2.092198 1.993792 2.417602 2.031911 2.004507 1.932189 1.773052 1.899416 2.193658 2.294912 2.166100 1.886610 1.664470 1.647012 2.660970 2.063382 2.731078 1.560572 1.425444 1.425658 1.824192 1.342104 1.103796 1.451800 1.505801 1.261664 1.337197 1.411438 1.451514 1.665561 1.620126 1.444921 1.846820 1.610473 1.517922 1.602985 1.618955 1.182282 1.539173 1.412317 1.500296 1.422614 1.632958 1.469473 1.456840 1.500926 1.368635 1.646922 1.575056 1.625006 1.377650 1.408635 1.492191 1.466111 1.487573 1.444351 2.044303 1.908258 2.034814 1.860465 1.801649 1.728801 2.161851 1.927503 2.012902 1.808024 1.717343 2.003346 2.392847 2.326956 2.239444 2.322358 2.073840 2.123746 2.140154 2.031824 2.629968 2.400057 1.875549 2.253425 2.434189 2.494527 2.254755 2.161924 2.367539 3.042307 2.365527 2.228403 2.820780 2.744740 2.738560 2.464786 2.463519 2.740705 2.806508 2.717595 2.650437 2.766964 2.782347 2.654916 2.561772 2.671666 2.976089 2.650668 2.796084 2.851076 2.935444 2.785004 3.003780 2.975621 3.119751 3.000965 2.879237 2.945064 2.928741 2.974293 2.695976 3.028118 2.981542 2.793964 2.958368 2.670543 2.778056 2.838365 2.822370 2.700912 2.703234 2.692907 3.052169 2.935962 3.009840 2.776013 2.907356 3.236541 2.801811 3.061681 3.134525 3.312934 3.703235 3.901382 4.625459 4.664961 5.212922 16.517089 16.518675 16.572447 16.523985 16.572750 16.510410 34.858181 34.895562 57.407737 57.407280 57.408495 57.406478 57.407179 57.406711 57.377535 57.394867 57.392539 57.391737 57.386020 57.382934 80.071942 80.071623 105.851553 105.850258 105.842694 561.918426 562.003924 1.714550899161D+03 PT10714.200S 2017-05-15T14:46:54.000+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 Cl Cl O O O N N 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 H H 0.036337 0.025801 -0.442595 -0.421429 -0.171018 -0.044889 -0.476131 -0.348359 -0.382478 -0.507987 -0.381455 -0.371920 0.167458 0.669727 -0.316289 -0.317040 -0.232311 -0.233188 -0.210563 0.187724 0.278604 0.164611 0.249963 0.198219 0.252926 0.198761 0.217524 0.196767 0.248630 0.315314 0.346664 0.332769 0.262702 0.260605 0.246547 0.00000 -14.05499 -13.99492 -10.01467 -9.99413 -9.99143 -9.99110 -9.94932 -9.94253 -9.94132 -9.94027 -9.92808 -9.92516 -9.92221 -9.91862 -9.20852 -9.19725 -7.03427 -7.02333 -7.02058 -7.02019 -7.00919 -7.00868 -0.96793 -0.91447 -0.91375 -0.88636 -0.84402 -0.82727 -0.80959 -0.76910 -0.71340 -0.68712 -0.67915 -0.67836 -0.62186 -0.58833 -0.57618 -0.56092 -0.54747 -0.52271 -0.50698 -0.46966 -0.46106 -0.45456 -0.44660 -0.44244 -0.43483 -0.42249 -0.42067 -0.40975 -0.38986 -0.38827 -0.37824 -0.37186 -0.36736 -0.36321 -0.35349 -0.35208 -0.33917 -0.33123 -0.32769 -0.31786 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-0.24908 -0.42379 -0.67439 -1.12627 0.63538 -0.57885 -0.51873 0.20670 -0.14128 0.35291 0.04237 0.31587 0.19202 0.14314 0.24320 -0.27831 0.20124 -0.04429 -0.25762 0.08634 -0.85736 0.16875 -0.35814 0.06842 -0.10451 -0.07668 -0.06916 0.83769 -0.41996 0.23051 -0.12259 0.13227 0.22766 1.34620 -0.69009 -1.90093 -1.58214 -1.06998 -0.82245 2.16179 -0.06308 0.00442 -0.55718 -0.57955 2.19953 -1.10182 -0.21326 -1.14080 -1.21945 -0.00395 -0.01289 -0.22179 0.00261 0.02819 0.07488 -0.01933 -0.03552 -0.03740 -0.18572 -0.06554 -0.07225 0.00423 0.01747 -0.04539 -0.12880 -0.02227 -0.00352 0.00231 0.06095 -0.03557 -0.00029 -0.03459 -0.04653 0.00973 -0.00016 -0.00228 -0.01691 -0.04143 -0.01407 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22400 0.97492 1.00965 1.09179 0.92856 1.79797 1.78654 1.80279 0.22759 0.22864 0.22740 0.86329 0.71643 0.92276 0.86056 0.65295 0.96219 0.74384 1.22401 0.97472 1.01018 1.08891 0.92958 1.80195 1.79017 1.79527 0.22744 0.22839 0.22816 0.91232 0.76204 0.82502 0.94399 0.72538 0.83488 1.13236 0.85951 0.94369 0.91877 1.23196 1.02823 1.17370 0.48030 0.28250 0.40959 1.13238 0.85948 0.94772 0.90936 1.17214 0.95551 1.30157 0.43497 0.20268 0.52734 1.13252 0.85914 0.97351 0.86889 1.30856 1.01979 1.05024 0.42626 0.37228 0.21411 1.15905 0.83142 0.80284 0.64961 0.95331 0.91741 1.23032 0.08176 0.05356 0.39804 1.15912 0.83113 0.81727 0.75209 0.94896 1.18562 0.99004 0.08484 0.49421 0.19448 1.17434 0.81422 0.73623 0.61459 0.91692 0.80859 0.90653 0.18645 0.06436 0.14684 1.17437 0.81421 0.73747 0.60981 0.91906 0.82350 0.88019 0.18426 0.14172 0.09026 1.17428 0.81417 0.72612 0.68575 0.81340 0.95450 0.88527 0.08397 0.22678 0.17166 1.17446 0.81422 0.75074 0.59843 0.88939 0.75165 0.92871 0.16860 0.06258 0.16707 1.17445 0.81423 0.74965 0.59698 0.91365 0.77194 0.88771 0.20500 0.11456 0.09727 1.17465 0.81403 0.79682 0.28191 0.85734 0.71135 0.87950 0.05524 0.16007 0.03327 1.17431 0.81404 0.75736 0.27221 0.83584 0.89893 0.85378 -0.01320 -0.30873 0.04737 1.17448 0.81385 0.74554 0.70339 0.86422 0.78647 0.88564 0.11529 -0.00908 0.16306 1.17449 0.81386 0.74503 0.70928 0.92278 0.79143 0.82142 0.11699 0.01239 0.17704 1.17438 0.81410 0.75507 0.51771 0.86080 0.91893 0.83818 0.05065 0.13372 0.17427 1.17437 0.81411 0.75451 0.51646 0.87486 0.91934 0.82611 0.08537 0.14792 0.12093 1.17441 0.81418 0.75687 0.53047 0.89663 0.87800 0.83118 0.16316 0.00017 0.16950 0.51283 0.26291 0.51339 0.26877 0.51537 0.30273 0.51287 0.26078 0.50824 0.24390 0.51016 0.26118 0.51651 0.27547 0.51642 0.27381 0.51207 0.24907 0.51906 0.26837 0.49020 0.19411 0.48974 0.16617 0.49207 0.17795 0.51019 0.22810 0.51014 0.22769 0.51325 0.24313 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 Cl Cl O O O N N 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 H H -0.021880 -0.046271 -0.460589 -0.443153 -0.225295 -0.077319 -0.457759 -0.369074 -0.374859 -0.535897 -0.305849 -0.325426 0.235834 0.668083 -0.242842 -0.284716 -0.237790 -0.233969 -0.214580 0.224269 0.217841 0.181897 0.226347 0.247863 0.228658 0.208019 0.209768 0.238860 0.212574 0.315689 0.344088 0.329984 0.261705 0.262169 0.243617 0.00000 -2.15155085e+00 -3.10889910e-01 6.94914825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4687 -0.7902 1.7663 5.8009 -132.2584 -124.6015 -123.4421 1.1136 9.4619 -8.7309 -5.4911 2.1658 3.3253 1.1136 9.4619 -8.7309 -194.6856 -5.9282 -31.8716 -7.9123 -4.6989 -37.0692 -11.1146 20.1847 -37.6671 -33.5398 -6943.7132 -2250.7206 -860.7263 -184.4525 261.8118 -403.6150 60.2446 -56.5634 134.0673 -1652.3656 -1282.6762 -529.3943 -96.5196 -50.8374 -69.2297 0 -1720.9454769 6.875E-9 9.417E-6 -4.0824828,1.610222,2.4722609,0.8279234,7.0347091,-6.4912264 C01 [X(C12H16Cl2N2O3)] -2.1515508 -0.3108899 0.6949148 @ -0.000005487 -0.000008183 0.000005035 -0.000003883 0.000010799 -0.000011770 0.000007393 0.000016789 0.000013225 0.000004128 -0.000006985 -0.000001319 0.000001629 0.000004919 -0.000002917 -0.000009346 0.000001716 0.000007523 0.000002890 0.000008885 0.000014378 -0.000001345 -0.000004603 -0.000021191 -0.000002462 -0.000007913 -0.000017775 0.000033358 -0.000004399 0.000021099 -0.000006544 -0.000020704 0.000003495 0.000002195 0.000003085 0.000013075 -0.000012235 -0.000018802 -0.000019853 -0.000007283 -0.000005684 -0.000008527 0.000010614 0.000032765 -0.000004300 0.000009218 -0.000021855 0.000013609 -0.000003321 0.000001114 0.000000177 -0.000007193 0.000009090 -0.000008939 0.000001745 0.000001426 0.000002825 0.000002853 -0.000002689 0.000004081 0.000000014 -0.000011692 0.000010112 -0.000002744 0.000011449 0.000001097 0.000007932 -0.000011374 0.000002293 -0.000008818 0.000002336 0.000001930 0.000000179 -0.000003558 -0.000009689 -0.000002119 -0.000005504 0.000006358 0.000001856 0.000000702 0.000009431 -0.000003076 0.000001661 -0.000009526 -0.000006491 0.000008578 0.000001026 0.000002092 0.000004482 0.000001405 0.000003118 0.000000468 -0.000004459 -0.000004281 -0.000003066 -0.000010363 -0.000000295 0.000007198 0.000002185 -0.000002207 0.000002412 -0.000002959 -0.000002083 0.000007139 -0.000000773 291.0459999999998 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049945 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0459999999998 0 1 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18470.inp" -scrdir="/scratch/" chk=000049945-Freq.chk nprocshared=8 mem=31GB #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 000049945 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 35 35 16 16 16 14 14 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 (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| 0.000176 0.000046 0.109383 0.029018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.0685034234 238 544 238 80 80 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 35 35 35 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 0 291.0459999999998 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590664 0.000000 5.468768 8.987636 0.000000 7.736279 7.360368 6.093972 0.000000 3.172396 4.723191 4.662687 4.607074 0.000000 5.284227 6.075470 3.758335 3.833104 2.941628 0.000000 3.117049 3.042195 6.072927 6.188607 2.342034 3.775679 0.000000 5.358258 7.290656 2.395896 4.594112 3.586877 1.466512 4.653076 0.000000 6.338667 6.335819 4.656767 2.491346 3.490442 1.467397 4.578365 2.536937 0.000000 4.460288 4.851905 4.540562 4.743061 2.500742 1.441029 2.469414 2.509150 2.522156 0.000000 4.598981 7.604374 1.475530 5.003844 3.239496 2.555013 4.774662 1.545763 3.481966 3.274373 0.000000 6.365646 6.669933 4.821179 1.476060 3.307807 2.567857 5.014484 3.294606 1.554552 3.495527 3.611814 0.000000 3.295116 4.072500 4.924052 4.999531 1.257231 2.561152 1.407179 3.432747 3.361517 1.562292 3.534166 3.717206 0.000000 2.806510 2.794602 6.958143 7.013894 2.894420 5.043384 1.419673 5.840412 5.742953 3.835104 5.685277 5.902338 2.500050 0.000000 1.813314 4.099197 6.820999 7.679867 3.202966 5.685923 2.493008 6.193882 6.496975 4.629975 5.693983 6.478070 3.204664 1.421243 0.000000 4.099047 1.826476 8.304429 7.573272 3.984445 6.054401 2.472974 7.026918 6.540849 4.827447 6.979232 6.660373 3.604128 1.421099 2.413802 0.000000 2.768182 4.626275 8.002305 8.684360 4.369496 7.028170 3.783850 7.532935 7.744875 6.002149 6.920259 7.571803 4.531856 2.475357 1.407727 2.799817 0.000000 4.627686 2.787754 9.324660 8.609693 4.995678 7.342591 3.775339 8.248830 7.795275 6.163633 8.035825 7.749331 4.836797 2.484339 2.818708 1.404503 2.450653 0.000000 4.088239 4.102759 9.177355 9.105580 5.138060 7.754790 4.277700 8.458336 8.318484 6.652589 7.995862 8.143070 5.201769 2.858281 2.435472 2.423219 1.411774 1.413083 0.000000 6.409568 8.158082 2.575900 4.381169 4.460597 2.098964 5.665800 1.106495 2.608693 3.402073 2.160130 3.310652 4.402625 6.862372 7.240439 7.999695 8.559336 9.228348 9.464928 0.000000 5.411383 7.504696 2.577938 5.620561 4.192278 2.118308 4.788051 1.110062 3.382245 2.715668 2.155757 4.343419 3.790251 6.024497 6.363518 7.248010 7.737729 8.493740 8.698419 1.779437 0.000000 6.633614 5.662180 5.666017 2.724168 3.752594 2.097617 4.392472 3.431789 1.111006 2.594973 4.429791 2.178408 3.410177 5.553848 6.510454 6.146673 7.725512 7.429550 8.125271 3.606915 4.108391 0.000000 7.274122 7.330276 4.780231 2.673150 4.536018 2.115309 5.594838 2.745622 1.109569 3.354216 3.873683 2.162303 4.392290 6.809643 7.549499 7.616963 8.818731 8.889399 9.418898 2.373656 3.513080 1.780886 0.000000 4.298714 5.284159 4.398072 5.753971 3.164342 2.088163 2.701242 2.609353 3.414692 1.110996 3.366396 4.465080 2.160838 4.057310 4.718557 5.151929 6.123845 6.469110 6.874349 3.585812 2.350049 3.568402 4.064509 0.000000 5.233471 4.347448 5.577016 4.835919 3.211299 2.103250 2.654745 3.384565 2.703823 1.113835 4.330041 3.833068 2.168011 4.025776 5.081641 4.737189 6.398453 6.128945 6.837950 4.108119 3.541540 2.311095 3.479229 1.781027 0.000000 4.905985 7.676391 2.144925 4.304352 3.085221 2.835338 5.043459 2.196632 3.327063 3.680967 1.108139 2.982509 3.707946 5.832072 5.829200 7.041130 6.958029 8.029117 7.976150 2.528057 3.088411 4.314781 3.763241 4.058650 4.661181 0.000000 3.509945 6.988759 2.141168 5.578337 2.704340 2.856249 4.041384 2.198001 3.973869 3.063180 1.108427 4.116870 2.968204 4.829382 4.706915 6.185678 5.930115 7.185449 7.062396 3.091064 2.513991 4.752786 4.575834 3.020084 4.175348 1.793295 0.000000 5.620461 5.914293 5.064430 2.153126 2.492082 2.837453 4.331745 3.671707 2.205230 3.351807 3.709900 1.106535 3.106601 5.037202 5.570235 5.753080 6.584315 6.762934 7.116591 3.974540 4.670799 2.562352 3.094019 4.368042 3.726188 3.045282 3.932277 0.000000 6.453239 7.550626 4.129703 2.047192 3.645723 2.880571 5.598488 3.089953 2.196252 4.003432 3.117444 1.102143 4.219651 6.454796 6.831547 7.350824 7.915918 8.393169 8.630661 2.930661 4.198062 3.096592 2.493923 4.820193 4.556154 2.315755 3.812343 1.793032 0.000000 3.922090 2.794612 6.576477 6.561716 3.220062 3.970743 1.024360 4.938761 4.773804 2.546925 5.328782 5.464135 2.086901 2.093361 3.287355 2.754809 4.500328 4.120521 4.826894 5.917479 4.928378 4.427553 5.710382 2.622735 2.378572 5.702685 4.673430 4.911373 6.130299 0.000000 5.368509 9.387367 0.989351 6.613782 4.915322 4.538091 6.446421 3.276653 5.398385 5.213614 2.031010 5.347578 5.345897 7.165615 6.836535 8.532882 7.907029 9.441422 9.148958 3.501022 3.487864 6.407518 5.599464 5.081717 6.292136 2.429575 2.407165 5.465786 4.583220 7.052045 0.000000 7.887284 6.800677 6.820471 0.990425 4.714978 4.119316 6.026446 5.120368 2.752808 4.791500 5.625571 2.026177 4.989891 6.808151 7.608778 7.196811 8.571033 8.223283 8.845473 5.027593 6.082505 2.573612 3.073774 5.859927 4.679488 4.996473 6.074353 2.385471 2.875389 6.322610 7.362073 0.000000 2.874258 5.719332 8.135144 9.312049 4.955230 7.648215 4.658336 7.981946 8.417908 6.717478 7.188887 8.161378 5.259390 3.456639 2.167582 3.892887 1.093202 3.445699 2.184440 8.997887 8.172424 8.509554 9.466862 6.773002 7.232049 7.218627 6.170432 7.182818 8.380194 5.418355 7.910821 9.283585 0.000000 5.719816 2.905601 10.335793 9.176740 5.907671 8.150038 4.642618 9.148711 8.491697 6.967378 9.013952 8.442585 5.716436 3.465716 3.911550 2.170127 3.447634 1.093003 2.189006 10.099220 9.409082 8.018392 9.575169 7.318252 6.798719 8.973956 8.202477 7.461991 9.159419 4.849075 10.479752 8.694666 4.359938 0.000000 4.940406 4.962617 10.108494 10.000841 6.129244 8.814541 5.371668 9.494343 9.344113 7.737619 8.960426 9.087221 6.270522 3.952306 3.427256 3.417326 2.174274 2.175015 1.094074 10.493075 9.748084 9.151425 10.448436 7.960344 7.922432 8.898498 8.019545 8.034070 9.553025 5.906088 10.016545 9.729230 2.517175 2.523172 0.000000 C12H16Cl2N2O3 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 0 291.0459999999998 AuxInfo=1/0/N:19,17,18,8,9,11,12,10,15,16,13,14,1,2,7,6,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,12.3,19.1/rA:35ClClOOO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s4s9;s5s7s10;s7;s1s14;s2s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s3;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4062041 0.1736350 0.1388453 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= 11935 NPrTT= 59098 LenC2= 10165 LenP2D= 31429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1720.56374919189 -1720.03365864878 0.530090543111 -1720.66472364541 -0.631064996627 -1720.72966311355 -0.064939468147 -1720.91718908210 -0.187525968545 -1720.93844534623 -0.021256264129 -1720.94470202273 -0.006256676504 -1720.94518068108 -0.000478658351 -1720.94527046720 -0.000089786115 -1720.94527686857 -0.000006401374 -1720.94550879166 -0.000231923088 -1720.94550829469 0.000000496967 -1720.94550923880 -0.000000944110 -1720.94550944938 -0.000000210581 -1720.94550953240 -0.000000083011 -1720.94550953605 -0.000000003659 -1720.94550953670 -0.000000000645 -1720.94550953670 -0.000000000002 -1720.94550953671 -0.000000000005 -1720.94550954 19 1.714550727113e+03 -7.468958111991e+03 2.327393371918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477577. IVT= 192276 IEndB= 192276 NGot= 4160749568 MDV= 3756097832 LenX= 3756097832 LenY= 3756040747 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295789. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.46D+02 7.99D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 6.98D+01 1.93D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.43D-01 6.86D-02. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.36D-04 1.57D-03. 74 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.32D-08 2.23D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 8.10D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.50D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.886 -10.662 185.800 19.171 16.800 124.959 342.290 -32.040 334.890 37.021 47.960 230.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1957S 2017-05-15T14:51:14.000+02:00 -100.72960 -100.71832 -18.75286 -18.75026 -18.74986 -14.05499 -13.99494 -10.01467 -9.99413 -9.99143 -9.99111 -9.94932 -9.94254 -9.94132 -9.94027 -9.92808 -9.92517 -9.92222 -9.91862 -9.20851 -9.19726 -7.03427 -7.02334 -7.02058 -7.02018 -7.00920 -7.00869 -0.96792 -0.91447 -0.91375 -0.88636 -0.84403 -0.82727 -0.80959 -0.76910 -0.71340 -0.68713 -0.67916 -0.67837 -0.62186 -0.58833 -0.57618 -0.56093 -0.54747 -0.52271 -0.50698 -0.46966 -0.46106 -0.45456 -0.44660 -0.44245 -0.43483 -0.42249 -0.42067 -0.40976 -0.38986 -0.38827 -0.37824 -0.37186 -0.36736 -0.36321 -0.35349 -0.35208 -0.33917 -0.33124 -0.32769 -0.31786 -0.30294 -0.29724 -0.29629 -0.28115 -0.27476 -0.27025 -0.26514 -0.23870 -0.23136 -0.22416 -0.21174 -0.20889 -0.16006 -0.07604 -0.06955 -0.05509 -0.03553 -0.00904 0.03556 0.04167 0.04739 0.06616 0.07027 0.09722 0.10481 0.11359 0.11833 0.12394 0.12633 0.12747 0.13006 0.13559 0.14506 0.15138 0.16043 0.16313 0.17076 0.18167 0.18342 0.18721 0.19674 0.20546 0.22145 0.22512 0.22740 0.23474 0.23799 0.24774 0.25684 0.26767 0.27415 0.28482 0.30056 0.30658 0.31566 0.31721 0.32333 0.32923 0.33229 0.34508 0.34918 0.35079 0.35412 0.35716 0.36242 0.37161 0.37238 0.38061 0.38731 0.39588 0.40238 0.40533 0.41094 0.42954 0.43638 0.44013 0.46012 0.47201 0.48686 0.49308 0.50053 0.50885 0.52719 0.53241 0.56674 0.57501 0.58164 0.59343 0.60336 0.64373 0.64713 0.65609 0.66431 0.67287 0.67863 0.68909 0.71380 0.72590 0.74055 0.74894 0.76054 0.76965 0.78415 0.81415 0.82012 0.83854 0.84442 0.86874 0.87904 0.88655 0.89343 0.89814 0.90229 0.92941 0.93504 0.94869 0.95440 0.98058 0.98413 1.00339 1.01378 1.03537 1.05307 1.06035 1.08028 1.08871 1.10756 1.12339 1.13672 1.15713 1.16084 1.17098 1.17721 1.22263 1.24767 1.29706 1.39118 1.40838 1.41193 1.42726 1.47667 1.65266 1.67590 1.78021 5.85485 5.87729 5.88356 5.89070 5.90294 5.93078 8.78231 8.85796 22.24083 22.42409 22.48038 22.51441 22.51548 22.53845 22.56986 22.62028 22.62361 22.63997 22.65177 22.74334 31.49744 31.51433 41.48655 41.50013 41.57643 217.68299 217.76853 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 Cl Cl O O O N N 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 H H -0.022106 -0.046317 -0.460609 -0.443147 -0.225306 -0.077382 -0.457780 -0.369113 -0.375054 -0.535825 -0.305753 -0.325418 0.235920 0.667840 -0.242530 -0.284653 -0.237775 -0.233905 -0.214529 0.224293 0.217844 0.181950 0.226406 0.247849 0.228650 0.207989 0.209799 0.238864 0.212598 0.315696 0.344083 0.329985 0.261700 0.262145 0.243587 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 Cl Cl O O O N N C C C C C C C C C C C C -0.022106 -0.046317 -0.116525 -0.113162 -0.225306 -0.077382 -0.142084 0.073024 0.033302 -0.059326 0.112034 0.126045 0.235920 0.667840 -0.242530 -0.284653 0.023925 0.028241 0.029058 0.00000 2.17160918e+00 -1.10517734e-01 -6.93366638e-01 2.16885701e+02 -1.06617247e+01 1.85800311e+02 1.91711332e+01 1.68000230e+01 1.24958874e+02 -8.4526 -4.1686 -1.3892 -0.0027 -0.0009 0.0004 12.5393 23.7572 42.0505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7031 23.5814 42.0223 51.8469 54.8308 64.8708 70.8185 85.9694 99.6618 109.0363 137.3718 165.5709 195.5491 208.3871 232.6809 239.9015 257.4332 270.3944 283.2160 294.2850 316.6082 328.7822 367.1722 380.8465 395.9965 467.9162 478.4940 493.6592 511.7490 512.1632 534.7120 572.5407 612.5097 677.5348 719.0649 739.2600 771.7228 789.3462 805.5420 820.8921 887.0588 893.4985 908.5404 951.8830 953.4860 965.7078 972.5429 989.0976 1018.2997 1041.5789 1050.9178 1067.7066 1080.2957 1129.0638 1142.9961 1157.0899 1165.9633 1195.2650 1199.2244 1204.1012 1265.1287 1275.6515 1287.4302 1291.3722 1321.4961 1337.1451 1350.0023 1357.0948 1366.6180 1374.2990 1383.8589 1409.8065 1413.6267 1420.3480 1448.4315 1450.1802 1455.8743 1465.7547 1476.8043 1480.9435 1565.2343 1591.5895 1648.2156 2912.3032 2947.9404 2961.6268 2970.9988 2984.0138 3005.3248 3013.4331 3020.9956 3051.2294 3094.5659 3155.9878 3175.2993 3186.4920 3503.5529 3561.8779 3577.9755 8.1324 6.1954 5.4058 5.2614 5.4472 4.4612 2.8375 2.6695 3.2799 4.1113 6.8493 9.8890 4.7933 6.2362 3.2734 6.8344 5.3497 1.1024 1.3432 5.5444 3.1160 2.5578 6.8195 6.9919 6.3416 3.1426 3.1284 3.2749 2.2151 5.1036 1.9997 4.5146 6.4628 4.9373 4.8815 7.6261 1.3682 1.1616 1.1826 4.8387 4.2584 1.3556 7.2859 3.1588 3.9791 1.3325 4.6946 2.9398 3.8441 1.5232 4.5205 2.8105 1.7817 1.8971 1.8754 1.3741 1.4486 1.4804 1.3056 1.2382 2.2364 1.4909 1.1580 1.2173 1.3594 1.3330 1.2549 6.2376 1.5403 1.5060 1.4895 1.3652 2.2506 1.1087 1.0764 2.9316 1.0897 2.0700 1.0959 1.0828 6.1772 8.0626 7.0451 1.0614 1.0586 1.0626 1.0566 1.0965 1.0901 1.0744 1.1006 1.1052 1.1056 1.0874 1.0930 1.0997 1.0759 1.0663 1.0667 0.0003 0.0020 0.0056 0.0083 0.0096 0.0111 0.0084 0.0116 0.0192 0.0288 0.0762 0.1597 0.1080 0.1596 0.1044 0.2317 0.2089 0.0475 0.0635 0.2829 0.1840 0.1629 0.5417 0.5975 0.5859 0.4054 0.4220 0.4702 0.3418 0.7888 0.3369 0.8719 1.4285 1.3354 1.4871 2.4555 0.4801 0.4264 0.4521 1.9211 1.9743 0.6376 3.5434 1.6863 2.1314 0.7322 2.6162 1.6945 2.3485 0.9737 2.9415 1.8877 1.2251 1.4249 1.4436 1.0839 1.1603 1.2461 1.1063 1.0577 2.1090 1.4295 1.1309 1.1960 1.3987 1.4042 1.3475 6.7685 1.6949 1.6758 1.6807 1.5987 2.6498 1.3178 1.3305 3.6325 1.3609 2.6203 1.4082 1.3992 8.9167 12.0334 11.2763 5.3040 5.4201 5.4915 5.4949 5.7526 5.8008 5.7483 5.9181 6.0625 6.2379 6.3811 6.4930 6.5790 7.7808 7.9704 8.0457 0.0050 0.2006 0.2531 1.0411 2.4330 8.3257 5.1895 0.3527 0.9525 12.7966 1.6039 1.0822 0.7757 8.9167 0.4504 2.6329 5.3240 156.7545 73.3605 24.3709 63.1434 6.6569 8.0683 6.4126 14.5765 10.2020 8.6164 2.5316 31.2727 0.6733 49.9557 6.4711 1.2835 17.0938 23.8438 87.8589 64.7541 5.9005 7.5425 3.0695 18.1038 0.0844 4.6922 147.6217 70.0012 0.7185 53.3193 5.6409 13.2292 17.8340 9.5587 8.3721 35.2592 123.6138 13.5558 7.1706 19.7531 16.2415 14.5797 41.9150 45.3077 11.1536 5.5041 8.8029 59.2176 13.1919 15.3150 35.4093 2.1628 28.9222 26.9781 3.8472 80.6973 15.0476 11.5578 49.0046 15.0456 328.8875 2.1342 6.7847 29.3972 11.6607 124.5327 58.4876 62.9951 25.6517 86.7093 13.2923 21.5893 40.7341 16.1260 71.0195 37.6121 2.8781 0.7713 5.5651 22.0180 7.3553 4.4255 17 17 8 8 8 7 7 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 1 1 0.12 0.05 -0.13 -0.11 -0.07 0.15 -0.23 -0.07 0.17 0.19 -0.14 -0.12 -0.02 0.19 -0.05 0.00 0.06 -0.03 0.00 0.01 0.01 -0.08 0.02 0.03 0.08 0.00 -0.08 -0.01 0.16 -0.05 -0.13 -0.01 0.08 0.11 -0.08 -0.07 -0.01 0.12 -0.03 0.00 -0.01 0.01 0.06 0.01 -0.05 -0.04 -0.05 0.07 0.06 -0.01 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