Gaussian 09 GINC-KIMIK2027 CBGUSER 000261517 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19131.inp" -scrdir="/scratch/" chk=000261517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261517 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 7 27 13 20 5 5 10 12 18 8 9 21 10 11 12 22 23 14 13 24 16 15 15 25 26 17 28 19 29 19 30 31 32 33 34 1.4378 0.9877 1.3622 1.4524 1.2228 1.226 1.4608 1.3635 1.3593 1.5221 1.5388 1.1213 1.4215 1.388 1.5043 1.112 1.113 1.4123 1.4115 1.0977 1.4084 1.4081 1.3868 1.0989 1.0858 1.3953 1.0926 1.3995 1.0904 1.4033 1.0961 1.0866 1.0936 1.0938 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 3 3 4 12 1 1 1 8 8 9 7 7 10 7 7 7 12 12 22 5 5 8 8 8 13 6 6 9 2 2 11 10 10 15 13 13 14 12 12 17 16 16 19 6 6 19 17 17 18 2 2 2 32 32 33 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 27 20 4 10 10 18 8 9 21 9 21 21 10 11 11 12 22 23 22 23 23 8 14 14 13 24 24 9 16 16 11 15 15 15 25 25 14 26 26 17 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 110.8653 118.4371 123.3593 117.8158 118.8223 118.0925 105.9789 111.2569 105.8707 110.9554 110.7283 111.786 122.2039 118.8476 118.9465 110.5497 110.1616 109.7788 109.6907 110.7375 105.8204 123.0199 116.8733 120.104 120.0997 120.0157 119.8647 116.4629 122.4277 121.1047 112.9544 125.5956 121.4498 121.1157 118.811 120.0732 118.2821 121.5555 120.1616 118.6312 120.1009 121.2609 119.5166 120.1868 120.2963 122.7102 115.8627 121.4271 118.6105 120.8374 120.5514 110.3063 110.2913 101.4686 112.2895 111.0217 110.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 20 20 13 13 13 3 3 4 4 18 18 12 12 1 1 9 9 21 21 1 1 1 8 8 8 21 21 21 7 7 11 11 7 7 10 10 7 7 22 22 23 23 5 5 8 8 8 8 24 24 6 6 9 9 2 2 11 11 10 10 25 25 12 12 28 28 16 16 29 29 6 6 30 30 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 13 13 20 20 20 10 10 10 10 12 12 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 8 9 21 11 15 32 33 34 8 14 8 14 9 16 19 30 10 11 10 11 10 11 12 22 23 12 22 23 12 22 23 5 14 5 14 13 24 13 24 6 16 6 16 6 16 15 25 15 25 2 15 2 15 17 28 17 28 14 26 14 26 13 26 13 26 19 29 19 29 18 31 18 31 17 31 17 31 144.4024 23.7007 -97.9416 179.3644 -0.83 62.629 -61.9816 -179.6375 -173.8676 5.5248 6.6962 -173.9114 179.7336 -1.0439 0.1502 -179.8934 158.3422 -21.1449 -80.761 99.7519 43.9797 -135.5075 -76.4511 162.1516 46.0056 165.8204 44.4231 -71.7229 41.6797 -79.7176 164.1364 0.2442 -179.1293 179.7309 0.3573 179.4346 1.0572 -0.0695 -178.4469 91.5908 -87.6427 -146.7337 34.0328 -30.3035 150.463 -179.976 0.0459 -0.5649 179.4571 179.7903 -0.0244 -1.8299 178.3554 1.1278 -177.9212 -179.6851 1.2659 -179.96 0.3475 -0.1698 -179.8623 0.4626 -179.8405 -179.5597 0.1373 -0.3028 179.8645 178.7347 -1.098 -0.5286 179.7714 179.3039 -0.3962 0.6289 -179.6702 -179.3251 0.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9502 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.04D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00634 0.00751 0.00998 0.01169 0.01378 0.01550 0.01687 0.01978 0.02023 0.02029 0.02064 0.02070 0.02073 0.02092 0.02095 0.02118 0.02128 0.02131 0.02150 0.02178 0.02189 0.03375 0.03752 0.04709 0.05362 0.06096 0.06642 0.08263 0.08712 0.09869 0.10065 0.10616 0.13121 0.15808 0.15931 0.15988 0.15996 0.16000 0.16000 0.16002 0.16010 0.16013 0.16382 0.19247 0.19591 0.21808 0.21971 0.22400 0.22455 0.23664 0.23997 0.24362 0.24646 0.25004 0.25122 0.25750 0.26247 0.27486 0.27978 0.30730 0.31512 0.32298 0.32320 0.33599 0.33765 0.33834 0.34116 0.34317 0.34390 0.34480 0.34742 0.34833 0.35221 0.35298 0.36834 0.38428 0.38762 0.40824 0.41062 0.41792 0.43162 0.43588 0.44104 0.44694 0.45780 0.46032 0.48037 0.49070 0.51312 0.52831 0.54976 0.59812 0.67484 0.73620 0.93683 RFO step: Lambda=-1.70675077D-06. 1 2 3 0.00153917 0.00000138 0.00000000 0.00000082 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.75899 1.93114 2.63113 2.77645 2.44966 2.45595 2.78199 2.60248 2.57293 2.89144 2.96031 2.09394 2.71059 2.65915 2.86899 2.07989 2.09485 2.67810 2.67553 2.06441 2.67636 2.68605 2.64845 2.06534 2.06567 2.66897 2.06771 2.67151 2.06951 2.66822 2.06983 2.06730 2.09110 2.09082 2.07712 1.82887 2.06229 2.13558 2.06953 2.07807 2.08185 1.88918 1.90662 1.93055 1.93846 1.91028 1.88906 2.19630 2.04266 2.04413 1.95289 1.92931 1.86390 1.91456 1.90771 1.89388 2.14943 2.02027 2.11335 2.12742 2.05762 2.09776 2.03132 2.11169 2.14018 2.01240 2.16982 2.10097 2.11062 2.06100 2.11156 2.06965 2.12547 2.08805 2.08477 2.08674 2.11162 2.08099 2.09941 2.10277 2.14245 2.02677 2.11397 2.06443 2.12001 2.09872 1.94001 1.93919 1.83157 1.91869 1.91625 1.91640 2.85628 0.74344 -1.33416 3.12496 -0.01308 1.07389 -1.06879 -3.13891 -2.97455 0.14921 0.16945 -2.98997 3.12971 -0.01037 -0.00764 3.13357 2.79445 -0.33168 -1.39574 1.76131 0.68903 -2.43710 -1.11299 3.03078 0.97382 3.08760 0.94819 -1.10877 0.99018 -1.14923 3.07699 -0.01401 -3.13685 3.11212 -0.01073 -3.13309 0.03844 0.02259 -3.08907 0.78495 -2.35818 2.93274 -0.21039 -1.27591 1.86415 -3.13164 0.00579 -0.00747 3.12996 3.12845 -0.01655 -0.04376 3.09444 0.01865 -3.11253 -3.12133 0.03067 3.13555 0.00081 -0.00233 -3.13707 0.01397 -3.13432 -3.12334 0.01155 -0.00904 3.13978 3.12199 -0.01237 -0.00792 3.14150 3.12643 -0.00733 0.01679 -3.13253 -3.12439 0.00947 0.00017 -0.00042 -0.00005 -0.00012 -0.00009 -0.00001 -0.00015 -0.00016 0.00017 -0.00005 -0.00013 -0.00008 0.00008 -0.00004 0.00009 -0.00001 -0.00003 -0.00013 -0.00009 0.00001 0.00004 -0.00002 -0.00008 0.00005 -0.00001 -0.00012 0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00041 -0.00013 0.00003 -0.00022 0.00018 -0.00008 0.00007 -0.00010 -0.00004 0.00005 -0.00003 0.00005 0.00003 0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00018 -0.00028 0.00011 -0.00003 0.00001 0.00003 0.00004 0.00007 -0.00011 -0.00009 0.00001 0.00008 -0.00005 0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00011 0.00003 0.00004 0.00004 0.00006 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00006 -0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00006 0.00003 0.00007 0.00007 0.00007 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00002 0.00004 0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00029 0.00012 -0.00002 -0.00004 -0.00005 -0.00003 -0.00019 0.00015 -0.00006 0.00013 0.00022 0.00000 0.00006 -0.00004 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00008 0.00001 -0.00007 0.00004 -0.00002 0.00001 0.00001 -0.00007 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00026 0.00006 -0.00003 -0.00012 0.00015 0.00004 0.00025 -0.00003 0.00005 -0.00011 -0.00004 -0.00012 0.00001 0.00000 -0.00001 0.00012 -0.00019 -0.00013 0.00002 0.00009 0.00009 0.00018 -0.00015 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00010 0.00010 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00001 -0.00006 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00007 0.00004 0.00002 0.00001 -0.00092 -0.00092 -0.00079 0.00007 0.00008 -0.00007 -0.00012 -0.00010 0.00023 0.00024 -0.00044 -0.00043 -0.00032 0.00017 -0.00001 -0.00017 -0.00009 -0.00029 -0.00004 -0.00024 -0.00028 -0.00048 0.00020 0.00022 0.00029 -0.00002 0.00000 0.00007 0.00018 0.00020 0.00026 -0.00011 -0.00011 0.00010 0.00009 0.00015 0.00013 -0.00004 -0.00006 0.00178 0.00128 0.00164 0.00114 0.00181 0.00132 -0.00007 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00019 -0.00023 0.00033 0.00029 0.00007 0.00006 0.00008 0.00006 -0.00003 -0.00001 -0.00005 -0.00003 0.00006 0.00001 0.00010 0.00005 0.00009 0.00002 0.00013 0.00007 -0.00012 -0.00006 0.00005 0.00012 0.00123 -0.00115 -0.00007 -0.00020 -0.00005 -0.00002 0.00022 -0.00065 0.00045 -0.00031 -0.00098 -0.00021 -0.00006 -0.00001 0.00038 0.00000 -0.00008 -0.00027 -0.00009 0.00000 0.00028 -0.00003 0.00000 0.00006 0.00002 -0.00026 0.00001 0.00017 -0.00001 -0.00022 -0.00004 0.00002 0.00002 0.00002 -0.00005 -0.00079 -0.00061 0.00028 -0.00048 0.00020 -0.00038 -0.00016 -0.00034 -0.00081 0.00082 -0.00008 0.00056 -0.00012 0.00039 -0.00025 -0.00019 0.00037 0.00027 -0.00035 -0.00002 -0.00006 0.00007 -0.00056 0.00050 -0.00014 0.00010 0.00004 0.00038 0.00046 -0.00085 -0.00021 -0.00005 0.00026 -0.00030 0.00017 0.00013 -0.00007 0.00012 -0.00005 -0.00013 -0.00011 0.00024 -0.00017 0.00025 -0.00009 0.00006 -0.00015 0.00009 0.00015 -0.00009 -0.00006 0.00000 0.00003 -0.00050 0.00012 0.00015 0.00019 0.00182 0.00112 0.00114 -0.00034 -0.00022 0.00079 0.00062 0.00067 -0.00031 0.00007 -0.00057 -0.00019 0.00021 -0.00038 0.00065 -0.00024 0.00119 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-0.00072 0.00048 -0.00013 0.00008 0.00006 0.00038 0.00037 -0.00075 -0.00027 0.00000 0.00027 -0.00027 0.00014 0.00014 -0.00008 0.00013 -0.00005 -0.00008 -0.00010 0.00018 -0.00013 0.00022 -0.00009 0.00007 -0.00015 0.00008 0.00012 -0.00010 -0.00002 -0.00001 0.00004 -0.00057 0.00016 0.00016 0.00020 0.00090 0.00020 0.00035 -0.00027 -0.00014 0.00072 0.00050 0.00057 -0.00008 0.00031 -0.00101 -0.00062 -0.00011 -0.00022 0.00064 -0.00041 0.00110 -0.00057 0.00113 -0.00054 0.00204 0.00037 0.00003 0.00036 0.00015 -0.00028 0.00005 -0.00016 -0.00084 -0.00050 -0.00072 -0.00063 -0.00102 0.00105 0.00066 0.00098 0.00071 -0.00054 -0.00082 0.00179 0.00190 0.00174 0.00185 0.00162 0.00173 -0.00066 -0.00032 -0.00028 0.00005 0.00018 0.00005 0.00046 0.00033 -0.00016 -0.00027 -0.00028 -0.00039 0.00020 -0.00030 0.00034 -0.00017 -0.00022 0.00027 -0.00057 -0.00007 0.00014 0.00035 0.00025 0.00046 0.00025 0.00025 0.00004 0.00005 -0.00065 -0.00065 0.00045 0.00045 2.75993 1.93011 2.63104 2.77621 2.44956 2.45590 2.78201 2.60198 2.57332 2.89126 2.95955 2.09373 2.71059 2.65910 2.86931 2.07987 2.09477 2.67782 2.67542 2.06441 2.67656 2.68602 2.64839 2.06544 2.06567 2.66872 2.06773 2.67160 2.06949 2.66802 2.06980 2.06731 2.09112 2.09083 2.07707 1.82781 2.06174 2.13583 2.06893 2.07842 2.08150 1.88927 1.90624 1.92980 1.93917 1.91015 1.88950 2.19619 2.04305 2.04387 1.95282 1.92949 1.86403 1.91424 1.90778 1.89391 2.14967 2.01955 2.11383 2.12728 2.05770 2.09782 2.03170 2.11205 2.13943 2.01213 2.16982 2.10124 2.11035 2.06113 2.11170 2.06957 2.12560 2.08800 2.08470 2.08664 2.11180 2.08085 2.09963 2.10268 2.14252 2.02661 2.11405 2.06455 2.11991 2.09870 1.94000 1.93923 1.83100 1.91884 1.91642 1.91660 2.85718 0.74364 -1.33380 3.12469 -0.01322 1.07461 -1.06829 -3.13834 -2.97463 0.14952 0.16844 -2.99059 3.12960 -0.01059 -0.00700 3.13316 2.79555 -0.33226 -1.39461 1.76077 0.69108 -2.43673 -1.11296 3.03115 0.97397 3.08732 0.94824 -1.10893 0.98934 -1.14973 3.07627 -0.01464 -3.13787 3.11316 -0.01007 -3.13211 0.03915 0.02204 -3.08989 0.78674 -2.35628 2.93448 -0.20854 -1.27428 1.86588 -3.13229 0.00547 -0.00776 3.13001 3.12862 -0.01649 -0.04330 3.09477 0.01849 -3.11280 -3.12161 0.03028 3.13575 0.00050 -0.00199 -3.13723 0.01375 -3.13405 -3.12390 0.01148 -0.00890 3.14013 3.12224 -0.01192 -0.00767 -3.14143 3.12648 -0.00729 0.01614 -3.13318 -3.12394 0.00992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000076 0.006316 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762210e-06 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 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 7 27 13 20 5 5 10 12 18 8 9 21 10 11 12 22 23 14 13 24 16 15 15 25 26 17 28 19 29 19 30 31 32 33 34 1.46 1.0219 1.3923 1.4692 1.2963 1.2996 1.4722 1.3772 1.3615 1.5301 1.5665 1.1081 1.4344 1.4072 1.5182 1.1006 1.1085 1.4172 1.4158 1.0924 1.4163 1.4214 1.4015 1.0929 1.0931 1.4124 1.0942 1.4137 1.0951 1.412 1.0953 1.094 1.1066 1.1064 1.0992 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 13 3 3 4 12 1 1 1 8 8 9 7 7 10 7 7 7 12 12 22 5 5 8 8 8 13 6 6 9 2 2 11 10 10 15 13 13 14 12 12 17 16 16 19 6 6 19 17 17 18 2 2 2 32 32 33 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 27 20 4 10 10 18 8 9 21 9 21 21 10 11 11 12 22 23 22 23 23 8 14 14 13 24 24 9 16 16 11 15 15 15 25 25 14 26 26 17 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 104.7864 118.1603 122.3599 118.5752 119.0648 119.2811 108.2423 109.241 110.6126 111.0655 109.451 108.2349 125.8386 117.0358 117.1201 111.8923 110.5412 106.7936 109.6964 109.304 108.5116 123.1532 115.7529 121.0859 121.8921 117.893 120.1926 116.386 120.9907 122.6232 115.3017 124.3215 120.3765 120.9295 118.0865 120.9835 118.5821 121.7804 119.6364 119.4487 119.5616 120.9869 119.2317 120.2871 120.4798 122.7531 116.1253 121.1217 118.283 121.4675 120.248 111.1545 111.1076 104.9411 109.9326 109.7933 109.8014 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 27 27 27 20 20 13 13 13 3 3 4 4 18 18 12 12 1 1 9 9 21 21 1 1 1 8 8 8 21 21 21 7 7 11 11 7 7 10 10 7 7 22 22 23 23 5 5 8 8 8 8 24 24 6 6 9 9 2 2 11 11 10 10 25 25 12 12 28 28 16 16 29 29 6 6 30 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 7 7 7 13 13 20 20 20 10 10 10 10 12 12 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 8 9 21 11 15 32 33 34 8 14 8 14 9 16 19 30 10 11 10 11 10 11 12 22 23 12 22 23 12 22 23 5 14 5 14 13 24 13 24 6 16 6 16 6 16 15 25 15 25 2 15 2 15 17 28 17 28 14 26 14 26 13 26 13 26 19 29 19 29 18 31 18 31 17 31 17 163.6527 42.5957 -76.4415 179.0471 -0.7495 61.5294 -61.2369 -179.8465 -170.4293 8.5492 9.7087 -171.3128 179.3192 -0.5942 -0.4376 179.5403 160.1102 -19.0041 -79.9701 100.9155 39.4788 -139.6356 -63.7698 173.651 55.7956 176.9065 54.3274 -63.5281 56.7333 -65.8459 176.2987 -0.8026 -179.7283 178.3111 -0.6146 -179.5126 2.2026 1.294 -176.9908 44.9745 -135.1136 168.0335 -12.0545 -73.1041 106.8078 -179.4295 0.332 -0.4281 179.3334 179.2467 -0.948 -2.5071 177.2982 1.0688 -178.3347 -178.8392 1.7574 179.6536 0.0462 -0.1333 -179.7406 0.8006 -179.5835 -178.954 0.6619 -0.5178 179.8963 178.8769 -0.709 -0.4537 -180.0053 179.1314 -0.4202 0.9623 -179.4805 -179.0146 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691693 0.000000 5.556507 6.247189 0.000000 4.045796 6.301459 2.155692 0.000000 4.366678 5.600436 1.222777 1.226012 0.000000 3.280454 7.435375 6.799390 4.739192 5.645515 0.000000 1.437816 4.814261 4.246104 2.660489 3.029361 3.270631 0.000000 2.364139 3.604426 3.609280 2.831966 2.533278 4.668889 1.522136 0.000000 2.457523 5.595042 4.663013 2.889960 3.492627 2.439281 1.538777 2.521922 0.000000 3.688646 4.140006 2.301303 2.315970 1.460764 5.624388 2.577544 1.421485 3.311455 0.000000 2.636275 2.312536 4.719647 4.213077 3.781406 5.339694 2.506461 1.388047 3.413871 2.420168 0.000000 3.097336 6.995032 5.502100 3.433480 4.386745 1.363518 2.501153 3.834756 1.504286 4.550637 4.773860 0.000000 4.028528 1.362194 4.894428 4.989314 4.242886 6.702026 3.812607 2.425767 4.637943 2.784030 1.411549 6.066123 0.000000 4.782944 3.686782 2.678070 3.559410 2.448199 6.934633 3.866356 2.455460 4.571714 1.412347 2.801702 5.899935 2.399255 0.000000 4.937990 2.463965 4.064171 4.744649 3.739228 7.412362 4.364193 2.842330 5.130034 2.437693 2.459509 6.559193 1.408077 1.386819 0.000000 4.162655 7.998270 5.274052 3.172544 4.332027 2.429493 3.327392 4.564579 2.536843 4.928457 5.721170 1.408426 6.930827 6.304040 7.194618 0.000000 5.141001 9.278234 6.491914 4.417406 5.620092 2.809250 4.541820 5.879174 3.802596 6.282760 6.994687 2.411200 8.253109 7.669329 8.562227 1.395313 0.000000 4.419874 8.760684 7.739167 5.605267 6.641341 1.359264 4.456996 5.917721 3.692011 6.798451 6.646478 2.335012 8.022087 8.152235 8.704137 2.758943 2.410070 0.000000 5.259032 9.630537 7.648419 5.514383 6.672474 2.424509 5.017984 6.470865 4.263375 7.120696 7.407287 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AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749679 0.000000 5.752255 6.352983 0.000000 4.206327 6.440132 2.274396 0.000000 4.499571 5.669561 1.296302 1.299631 0.000000 2.669837 7.152787 6.884614 4.751372 5.624611 0.000000 1.459996 4.869216 4.420274 2.789673 3.135406 2.909525 0.000000 2.423083 3.688597 3.702595 2.895443 2.556238 4.383048 1.530083 0.000000 2.468404 5.670315 4.878493 3.005405 3.621775 2.461694 1.566531 2.553087 0.000000 3.781384 4.198855 2.381861 2.390657 1.472166 5.469597 2.639818 1.434381 3.391078 0.000000 2.665883 2.372380 4.799767 4.293466 3.804406 5.011124 2.505712 1.407159 3.445272 2.424407 0.000000 2.999957 6.998893 5.951798 3.795042 4.731002 1.377173 2.555881 3.903379 1.518203 4.751932 4.767114 0.000000 4.064239 1.392333 4.977832 5.090023 4.279229 6.412775 3.834752 2.467757 4.682125 2.810173 1.415832 6.088857 0.000000 4.869051 3.734175 2.717422 3.630550 2.447181 6.779683 3.924044 2.482949 4.647117 1.417192 2.807871 6.080973 2.427068 0.000000 5.000729 2.488107 4.116042 4.831863 3.755546 7.196038 4.405635 2.878276 5.189888 2.452422 2.461759 6.662616 1.421395 1.401499 0.000000 4.393603 8.234089 6.335049 4.147291 5.254774 2.431251 3.769026 5.007693 2.574709 5.593234 6.000629 1.416267 7.251424 6.922826 7.663301 0.000000 5.269256 9.436236 7.581458 5.349378 6.528259 2.820271 4.897538 6.259314 3.856424 6.911487 7.204471 2.442830 8.512566 8.270291 8.996317 1.412359 0.000000 3.895383 8.459483 7.993991 5.778042 6.775660 1.361534 4.214008 5.715733 3.725125 6.756172 6.350396 2.363166 7.757756 8.095686 8.547490 2.772482 2.425654 0.000000 5.073113 9.543346 8.349378 6.079122 7.214479 2.434660 5.086818 6.568413 4.315648 7.429357 7.362418 2.799052 8.743595 8.803231 9.400202 2.437911 1.413700 1.411964 0.000000 6.198379 1.469232 7.001810 7.480445 6.545040 8.601569 6.226249 4.920111 6.999130 5.123053 3.724570 8.382466 2.455217 4.289595 2.889751 9.568581 10.812489 9.917332 10.977410 0.000000 2.120956 5.677691 4.097828 2.289610 2.881514 3.105703 1.108064 2.167514 2.183608 2.840751 3.332147 2.759116 4.558038 4.209908 4.921774 3.753845 4.776318 4.230176 4.983572 6.976245 0.000000 3.421977 6.008992 4.199449 2.407708 3.050463 3.369420 2.208021 2.765510 1.100628 3.125611 3.846331 2.154688 4.885778 4.346911 5.102628 2.667536 4.071084 4.508209 4.833930 7.217390 2.563124 0.000000 2.643643 5.213236 5.527395 3.918041 4.301304 2.846027 2.164803 2.784236 1.108546 3.764391 3.251217 2.155584 4.414366 4.811640 5.092734 3.201885 4.408084 4.104018 4.779549 6.537796 3.074368 1.793045 0.000000 2.206690 2.579979 5.775795 4.974520 4.693248 4.618281 2.644119 2.147514 3.532401 3.411705 1.092437 4.644735 2.180299 3.899621 3.451429 5.985552 7.067025 5.903161 7.038066 4.046302 3.567358 4.198385 3.182208 0.000000 5.850728 4.651774 2.313898 3.885957 2.596715 7.615071 4.795364 3.456716 5.424428 2.159023 3.900128 6.816117 3.430170 1.092930 2.176178 7.511608 8.864426 8.897528 9.502577 4.973136 4.925696 4.953270 5.672350 4.991611 0.000000 6.054809 2.790882 4.733464 5.769820 4.609162 8.277422 5.498675 3.971308 6.246304 3.438286 3.462095 7.732446 2.202690 2.161991 1.093108 8.706365 10.054336 9.631413 10.481953 2.597312 5.997028 6.108777 6.098331 4.369106 2.504723 0.000000 1.021914 5.665919 6.371327 4.559813 5.091761 1.753502 1.984302 3.268431 2.452871 4.568641 3.614410 2.438823 5.022922 5.748670 5.952958 3.816135 4.501065 2.908452 4.148686 7.128187 2.455059 3.509616 2.668646 3.088137 6.695498 7.016170 0.000000 4.984680 8.363577 5.873168 3.835566 4.918913 3.413090 4.088968 5.088734 2.793975 5.420377 6.169961 2.175347 7.297685 6.681582 7.529470 1.094186 2.187067 3.866035 3.438563 9.613108 4.061546 2.437383 3.420405 6.325654 7.147232 8.523919 4.578878 0.000000 6.328499 10.393109 8.099250 5.932095 7.148725 3.915391 5.854213 7.154256 4.750426 7.676875 8.158962 3.439268 9.428001 9.018638 9.822940 2.180418 1.095139 3.426919 2.183684 11.740362 5.672121 4.781774 5.302548 8.082504 9.528200 10.861400 5.586808 2.528047 0.000000 4.169371 8.745175 8.773616 6.606688 7.541901 2.089691 4.797130 6.275666 4.551245 7.415205 6.757469 3.333135 8.166168 8.719857 9.065115 3.866920 3.431455 1.095306 2.189066 10.214314 4.823673 5.433100 4.837574 6.174408 9.573624 10.140080 3.160428 4.959905 4.353406 0.000000 6.026991 10.558409 9.355220 7.080934 8.245483 3.414169 6.131725 7.629547 5.408094 8.496162 8.400730 3.892418 9.792436 9.877408 10.473109 3.441308 2.193158 2.178672 1.093967 12.003061 5.980114 5.917318 5.844966 8.028662 10.570202 11.557382 5.066699 4.362861 2.540290 2.529185 0.000000 6.685999 2.134615 6.907052 7.526171 6.542761 8.926142 6.529675 5.161350 7.111037 5.184597 4.101789 8.554847 2.782635 4.221310 2.876292 9.643387 10.941224 10.264232 11.231039 1.106564 7.306575 7.190918 6.604724 4.558573 4.776762 2.386542 7.586601 9.574761 11.811686 10.655562 12.281539 0.000000 6.548349 2.133917 6.848585 7.556090 6.532043 9.061277 6.521147 5.155541 7.459918 5.180291 4.090221 8.845902 2.779806 4.219323 2.881365 10.029682 11.278246 10.376085 11.443203 1.106413 7.130646 7.637095 7.141375 4.526605 4.771869 2.402219 7.530643 10.062825 12.204582 10.661925 12.468773 1.812018 0.000000 6.686040 2.049278 8.059790 8.411451 7.540970 9.076552 6.911662 5.726221 7.662680 6.093577 4.420913 8.976939 3.323954 5.351661 3.959360 10.210866 11.401507 10.350894 11.471295 1.099163 7.715411 7.982717 7.108103 4.502189 6.067162 3.691428 7.567201 10.327023 12.359273 10.561053 12.465126 1.804546 1.804511 0.000000 0.5949357 0.1780775 0.1435339 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11026 NPrTT= 57078 LenC2= 9438 LenP2D= 30394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -950.577328762446 -950.612474576193 -0.035145813747 -950.518986865337 0.093487710856 -950.625427060396 -0.106440195059 -950.924801700287 -0.299374639891 -950.872208399866 0.052593300421 -950.931031186366 -0.058822786500 -950.973848706887 -0.042817520522 -950.974534950311 -0.000686243424 -950.974732231720 -0.000197281409 -950.974739258996 -0.000007027276 -950.974724038847 0.000015220149 -950.974722319691 0.000001719155 -950.974724719934 -0.000002400243 -950.974724572524 0.000000147410 -950.974724758994 -0.000000186469 -950.974724777139 -0.000000018146 -950.974724777351 -0.000000000212 -950.974724777408 -0.000000000057 -950.974724777421 -0.000000000013 -950.974724777 20 9.476474278697e+02 -5.229290380392e+03 1.826984113180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39462897e-01 -6.01698195e-01 5.29720581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002094113 -0.022396300 -0.008529804 0.004663145 -0.012216044 -0.001035199 0.041598632 0.087207665 0.010955945 -0.093573273 -0.012158516 -0.008541495 0.045052051 -0.053824202 -0.000932359 0.003791681 -0.007585068 -0.001515747 0.004146586 0.007035773 -0.012116172 -0.015134454 0.010633998 -0.002421020 0.001222534 0.005636477 0.016308388 0.015532468 -0.009100541 0.001305801 0.002744076 -0.004103154 -0.000191344 0.003782423 -0.002051624 0.005961848 -0.013248994 -0.002522138 -0.001348314 -0.003868330 0.017557985 0.002334860 0.006470867 -0.003714242 0.000137083 0.006427221 0.006970842 0.001221391 -0.006023870 0.010015837 -0.001172027 -0.001375814 -0.006299105 -0.001554398 -0.007366698 -0.005358813 -0.001375395 -0.002200514 -0.014090805 -0.002717698 0.003351071 -0.002389452 0.012054843 -0.002267226 -0.003221455 -0.005745363 -0.001568971 0.001263975 -0.006273812 0.001217007 0.005038618 0.000048433 -0.002449157 -0.002947893 -0.000893249 0.004726474 0.001274776 0.000985244 -0.005512342 -0.000261495 0.001120039 0.000792387 -0.000313187 0.000546104 -0.001847868 0.002896724 -0.000175924 -0.000482598 0.000246805 -0.000290376 -0.005357906 -0.001142878 -0.000976492 0.004821508 0.003215227 0.006288575 0.006233883 0.004612804 -0.003113786 0.007798117 0.002089405 0.001651422 0.093573273 0.016328538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.001307705904 -951.001590365635 -0.000282659732 -951.001584958197 0.000005407438 -951.001590233590 -0.000005275393 -951.001590760167 -0.000000526577 -951.001655157430 -0.000064397263 -951.001650677870 0.000004479560 -951.001655716634 -0.000005038763 -951.001655897898 -0.000000181264 -951.001656043757 -0.000000145859 -951.001656067726 -0.000000023969 -951.001656067970 -0.000000000244 -951.001656068088 -0.000000000118 -951.001656068072 0.000000000016 -951.001656068 14 9.466103174117e+02 -5.176931268275e+03 1.801628340290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 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1.02344 1.29130 0.35872 0.31204 0.51450 1.13234 0.85934 0.94784 0.90057 1.01487 1.12762 1.28434 0.18330 0.33329 0.46126 1.13275 0.85884 0.98904 0.93004 1.23402 1.00033 1.05534 0.38004 0.26235 0.38037 1.13273 0.85886 0.98600 0.93730 0.86761 1.37116 1.05578 0.18275 0.45779 0.38799 1.15967 0.83046 0.89237 0.65805 0.95357 0.98740 0.96530 0.08587 0.13734 0.31680 1.15966 0.83043 0.87152 0.77904 1.05017 0.98315 0.91805 0.17093 0.19490 0.22572 1.17443 0.81400 0.73817 0.62444 0.87584 0.78992 0.88278 0.07759 0.04545 0.15452 1.17442 0.81381 0.75904 0.41264 0.91713 0.90452 0.75076 -0.14131 -0.14624 0.19368 1.17424 0.81409 0.72473 0.67700 0.85274 0.95372 0.88013 0.07052 0.26831 0.14701 1.17433 0.81387 0.75454 0.43359 0.89616 0.81636 0.87371 -0.10427 -0.06506 0.22582 1.17431 0.81396 0.74735 0.60420 0.89409 0.96671 0.77628 0.06589 0.22951 0.21301 1.17448 0.81397 0.77174 0.36346 0.93388 0.81862 0.78286 -0.07040 0.00293 0.07907 1.17449 0.81392 0.78026 0.31873 0.91137 0.82079 0.78878 -0.10998 -0.02820 0.18846 1.17438 0.81396 0.75303 0.58908 0.90145 0.96733 0.74380 0.09080 0.13542 0.21339 1.17430 0.81410 0.74480 0.55388 0.93796 0.89736 0.80804 0.14944 -0.00389 0.27278 1.17438 0.81407 0.75527 0.53906 0.91417 0.88095 0.82316 0.01481 0.20083 0.22921 1.17445 0.81414 0.76254 0.50577 0.93486 0.86070 0.79642 0.06114 0.10829 0.15080 1.17443 0.81414 0.77028 0.48582 0.86844 0.88583 0.82673 0.13964 0.18271 0.19086 1.17439 0.81418 0.75636 0.51723 0.94153 0.85650 0.81644 0.13004 0.03824 0.13719 1.17435 0.81431 0.74927 0.69094 0.69149 0.98557 0.95848 0.05903 0.23283 0.17976 0.50995 0.23521 0.51050 0.23893 0.50526 0.25181 0.50053 0.17007 0.50646 0.21166 0.51425 0.23396 0.44990 0.16620 0.51312 0.23729 0.51425 0.24125 0.51601 0.23405 0.51285 0.25079 0.51133 0.26279 0.51112 0.26045 0.51217 0.23508 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.491416 -0.244752 -0.223126 -0.237978 0.013155 -0.183579 -0.177127 0.361556 -0.562496 0.180949 -0.485301 0.329401 0.341366 -0.382640 -0.348785 -0.345890 -0.169101 -0.338873 -0.182081 -0.536036 0.254838 0.250572 0.242931 0.329406 0.281878 0.251789 0.383894 0.249592 0.244494 0.249940 0.236358 0.225878 0.228431 0.252753 0.00000 3.56333674e-02 -9.94312539e-01 1.11663941e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0906 -2.5273 2.8382 3.8014 -60.1010 -133.8648 -117.3130 -5.3310 3.4488 2.7438 43.6586 -30.1052 -13.5534 -5.3310 3.4488 2.7438 18.1937 -78.7443 7.6544 -19.4668 -51.5427 22.5683 -11.7796 3.8585 14.5625 -21.1929 -5239.7372 -2169.8727 -351.2232 -246.1820 112.9772 -106.8287 35.4688 -16.1533 -11.9024 -1403.1304 -1284.3166 -365.6465 66.7439 30.0566 -15.1119 0 -951.0016561 6.278E-9 1.175E-4 32.4590981,-22.3824585,-10.0766396,-3.9635046,2.5640676,2.0399624 C01 [X(C14H14N2O4)] 0.0356334 -0.9943125 1.1166394 @ -0.000340895 -0.000453980 -0.000096201 0.000022173 -0.000084107 0.000014060 0.000041210 -0.000135628 -0.000036370 0.000007733 0.000058106 -0.000048563 0.000029033 -0.000035154 0.000212924 0.000254927 0.000078361 0.000141368 -0.000067906 0.000396045 0.000306025 -0.000064542 -0.000134638 -0.000169860 0.000127984 -0.000068843 -0.000012547 0.000095797 0.000020901 -0.000019807 0.000108118 -0.000022242 0.000036708 -0.000158505 -0.000188007 -0.000256935 -0.000029580 0.000117271 0.000019699 -0.000086360 0.000060046 -0.000033709 -0.000019858 -0.000002373 -0.000015092 -0.000111770 0.000030958 -0.000010554 0.000101265 0.000042027 0.000063645 -0.000286023 -0.000002395 0.000066129 0.000104601 -0.000044088 -0.000061156 -0.000018685 0.000096496 -0.000016842 0.000037602 -0.000112627 -0.000009260 -0.000033266 0.000000053 -0.000011038 0.000019245 0.000016784 -0.000039223 -0.000012016 -0.000003474 0.000004938 0.000007490 0.000054438 0.000014209 -0.000012616 0.000017211 0.000009409 0.000359891 0.000307399 -0.000012857 0.000013991 -0.000014070 0.000015273 -0.000010613 -0.000020996 -0.000027487 0.000025775 0.000017267 -0.000012164 -0.000002106 0.000008306 -0.000004633 -0.000017908 -0.000001547 0.000004144 -0.000012629 0.000007270 -0.000000368 -0.000071554 -0.000004773 -0.000013867 260.1607999999998 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000261517 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19968.inp" -scrdir="/scratch/" chk=000261517-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 000261517 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000445 0.000116 0.008579 0.003037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.151130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.6909741072 228 536 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749679 0.000000 5.752255 6.352983 0.000000 4.206327 6.440132 2.274397 0.000000 4.499571 5.669560 1.296302 1.299631 0.000000 2.669837 7.152787 6.884614 4.751371 5.624611 0.000000 1.459996 4.869216 4.420274 2.789673 3.135406 2.909524 0.000000 2.423082 3.688597 3.702595 2.895443 2.556238 4.383047 1.530083 0.000000 2.468404 5.670315 4.878494 3.005405 3.621776 2.461694 1.566532 2.553087 0.000000 3.781384 4.198855 2.381861 2.390657 1.472165 5.469596 2.639818 1.434381 3.391078 0.000000 2.665883 2.372380 4.799767 4.293466 3.804406 5.011124 2.505712 1.407160 3.445273 2.424408 0.000000 2.999957 6.998893 5.951799 3.795043 4.731002 1.377172 2.555881 3.903378 1.518203 4.751932 4.767114 0.000000 4.064239 1.392333 4.977831 5.090023 4.279228 6.412775 3.834753 2.467757 4.682126 2.810174 1.415832 6.088857 0.000000 4.869051 3.734175 2.717422 3.630550 2.447181 6.779683 3.924044 2.482949 4.647117 1.417192 2.807871 6.080973 2.427068 0.000000 5.000729 2.488107 4.116041 4.831863 3.755545 7.196038 4.405635 2.878276 5.189889 2.452422 2.461759 6.662616 1.421395 1.401499 0.000000 4.393603 8.234089 6.335049 4.147291 5.254774 2.431250 3.769026 5.007693 2.574709 5.593233 6.000629 1.416267 7.251424 6.922826 7.663301 0.000000 5.269256 9.436237 7.581458 5.349378 6.528259 2.820270 4.897538 6.259313 3.856424 6.911487 7.204471 2.442830 8.512566 8.270291 8.996317 1.412360 0.000000 3.895383 8.459483 7.993991 5.778042 6.775660 1.361534 4.214008 5.715733 3.725125 6.756172 6.350396 2.363166 7.757757 8.095686 8.547490 2.772482 2.425654 0.000000 5.073114 9.543347 8.349379 6.079122 7.214480 2.434660 5.086818 6.568413 4.315648 7.429357 7.362419 2.799052 8.743595 8.803232 9.400202 2.437911 1.413700 1.411964 0.000000 6.198378 1.469231 7.001809 7.480444 6.545039 8.601568 6.226248 4.920110 6.999129 5.123053 3.724569 8.382465 2.455216 4.289594 2.889751 9.568580 10.812488 9.917331 10.977410 0.000000 2.120957 5.677691 4.097828 2.289609 2.881514 3.105703 1.108064 2.167514 2.183608 2.840751 3.332147 2.759116 4.558038 4.209908 4.921774 3.753845 4.776317 4.230176 4.983572 6.976244 0.000000 3.421977 6.008992 4.199448 2.407708 3.050463 3.369419 2.208021 2.765510 1.100628 3.125611 3.846331 2.154688 4.885778 4.346911 5.102628 2.667536 4.071084 4.508209 4.833931 7.217389 2.563124 0.000000 2.643642 5.213236 5.527395 3.918041 4.301304 2.846026 2.164803 2.784236 1.108546 3.764391 3.251217 2.155584 4.414366 4.811640 5.092734 3.201884 4.408084 4.104018 4.779549 6.537796 3.074368 1.793045 0.000000 2.206689 2.579979 5.775795 4.974520 4.693248 4.618281 2.644119 2.147514 3.532401 3.411705 1.092437 4.644735 2.180299 3.899621 3.451429 5.985551 7.067025 5.903161 7.038067 4.046301 3.567358 4.198384 3.182208 0.000000 5.850728 4.651773 2.313898 3.885957 2.596715 7.615071 4.795364 3.456716 5.424429 2.159023 3.900128 6.816117 3.430169 1.092930 2.176177 7.511608 8.864426 8.897528 9.502578 4.973135 4.925696 4.953270 5.672350 4.991610 0.000000 6.054808 2.790881 4.733464 5.769819 4.609161 8.277422 5.498674 3.971307 6.246303 3.438286 3.462094 7.732445 2.202689 2.161990 1.093107 8.706364 10.054335 9.631413 10.481953 2.597311 5.997027 6.108776 6.098331 4.369105 2.504723 0.000000 1.021914 5.665919 6.371328 4.559814 5.091761 1.753502 1.984302 3.268431 2.452871 4.568641 3.614410 2.438823 5.022923 5.748670 5.952958 3.816135 4.501065 2.908452 4.148687 7.128187 2.455060 3.509616 2.668646 3.088137 6.695498 7.016169 0.000000 4.984680 8.363578 5.873168 3.835566 4.918913 3.413090 4.088969 5.088735 2.793976 5.420377 6.169962 2.175347 7.297686 6.681583 7.529470 1.094187 2.187067 3.866036 3.438564 9.613108 4.061546 2.437384 3.420406 6.325655 7.147232 8.523919 4.578878 0.000000 6.328499 10.393109 8.099250 5.932095 7.148725 3.915391 5.854213 7.154256 4.750426 7.676874 8.158962 3.439269 9.428001 9.018638 9.822940 2.180419 1.095139 3.426919 2.183684 11.740361 5.672120 4.781774 5.302548 8.082504 9.528200 10.861399 5.586808 2.528046 0.000000 4.169371 8.745175 8.773616 6.606688 7.541902 2.089692 4.797130 6.275666 4.551245 7.415205 6.757469 3.333135 8.166168 8.719858 9.065115 3.866920 3.431455 1.095306 2.189066 10.214314 4.823673 5.433100 4.837574 6.174408 9.573624 10.140079 3.160427 4.959906 4.353406 0.000000 6.026991 10.558409 9.355220 7.080934 8.245483 3.414169 6.131725 7.629547 5.408093 8.496162 8.400730 3.892418 9.792436 9.877408 10.473109 3.441308 2.193158 2.178671 1.093966 12.003061 5.980114 5.917319 5.844966 8.028662 10.570202 11.557382 5.066698 4.362861 2.540290 2.529185 0.000000 6.685999 2.134614 6.907051 7.526171 6.542761 8.926141 6.529675 5.161350 7.111037 5.184597 4.101789 8.554847 2.782635 4.221310 2.876292 9.643386 10.941224 10.264232 11.231040 1.106565 7.306575 7.190918 6.604724 4.558573 4.776762 2.386542 7.586601 9.574761 11.811686 10.655562 12.281538 0.000000 6.548349 2.133916 6.848585 7.556090 6.532043 9.061277 6.521148 5.155541 7.459918 5.180291 4.090221 8.845902 2.779806 4.219323 2.881366 10.029682 11.278246 10.376085 11.443204 1.106413 7.130647 7.637095 7.141375 4.526605 4.771868 2.402219 7.530643 10.062826 12.204582 10.661925 12.468773 1.812018 0.000000 6.686039 2.049278 8.059790 8.411451 7.540970 9.076552 6.911662 5.726221 7.662680 6.093577 4.420913 8.976939 3.323954 5.351661 3.959360 10.210865 11.401507 10.350894 11.471296 1.099163 7.715411 7.982717 7.108103 4.502189 6.067161 3.691428 7.567201 10.327024 12.359273 10.561054 12.465126 1.804545 1.804510 0.000000 C14H14N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:20,17,19,16,15,14,18,9,11,12,13,8,10,7,6,5,1,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:34OOO1O1NN2CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s1;s7;s7;s5s8;s8;s6s9;s2s11;s10;s13s14;s12;s16;s6;s17s18;s2;s7;s9;s9;s11;s14;s15;s1;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5949358 0.1780775 0.1435339 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= 11026 NPrTT= 57078 LenC2= 9438 LenP2D= 30394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -950.591582912636 -950.642141699464 -0.050558786828 -948.861952518333 1.780189181132 -950.697672312974 -1.835719794641 -950.682943211758 0.014729101215 -950.895764156326 -0.212820944567 -950.823141019871 0.072623136455 -950.977771709769 -0.154630689898 -950.998665984458 -0.020894274689 -951.001304906287 -0.002638921829 -951.001510815173 -0.000205908886 -951.001575625370 -0.000064810197 -951.001586399319 -0.000010773950 -951.001595149186 -0.000008749867 -951.001597816829 -0.000002667643 -951.001648267753 -0.000050450924 -951.001648214694 0.000000053059 -951.001648561333 -0.000000346639 -951.001648500242 0.000000061092 -951.001648720075 -0.000000219833 -951.001648735154 -0.000000015079 -951.001648735458 -0.000000000304 -951.001648735499 -0.000000000041 -951.001648735507 -0.000000000008 -951.001648736 24 9.466103342814e+02 -5.176931300689e+03 1.801628343565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.82D+02 1.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 7.04D+02 9.91D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.59D+00 1.07D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.47D-03 2.55D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.96D-07 3.91D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.92D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.40D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.777 -20.359 199.969 13.138 12.386 99.942 519.084 -54.042 482.676 36.275 36.182 174.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2587.400S Thu Mar 8 14:53:21 2018 -18.81361 -18.78557 -18.78446 -18.72518 -14.19785 -14.02135 -9.98785 -9.96552 -9.96532 -9.96373 -9.95562 -9.95415 -9.94067 -9.94013 -9.93180 -9.93166 -9.92937 -9.92756 -9.91068 -9.90720 -1.09324 -0.99014 -0.93622 -0.90778 -0.88107 -0.80789 -0.74642 -0.73581 -0.73234 -0.71143 -0.67888 -0.66076 -0.61552 -0.59894 -0.58869 -0.56244 -0.54726 -0.52571 -0.48853 -0.47927 -0.47572 -0.46511 -0.45605 -0.45380 -0.43288 -0.43161 -0.42933 -0.41859 -0.40886 -0.39685 -0.39020 -0.38831 -0.38284 -0.37769 -0.36752 -0.36061 -0.35074 -0.34014 -0.33684 -0.32124 -0.29735 -0.29563 -0.28212 -0.27451 -0.25507 -0.25070 -0.24456 -0.24236 -0.22650 -0.21973 -0.21630 -0.19475 -0.12382 -0.08016 -0.06353 -0.05246 -0.03175 0.02857 0.06262 0.06639 0.07915 0.08016 0.08796 0.10535 0.10605 0.10816 0.11213 0.11537 0.12595 0.13486 0.14280 0.14572 0.15567 0.15717 0.16216 0.16972 0.17664 0.18146 0.18381 0.19315 0.20131 0.21569 0.21865 0.21928 0.22674 0.23497 0.24806 0.25062 0.25510 0.26297 0.27072 0.27890 0.28117 0.28723 0.29302 0.30137 0.31632 0.32179 0.32414 0.32461 0.33360 0.34058 0.34556 0.34940 0.35448 0.36048 0.37030 0.37772 0.38055 0.38435 0.38588 0.39344 0.40569 0.41160 0.41589 0.42440 0.42895 0.43592 0.45072 0.46148 0.47420 0.48164 0.49040 0.49547 0.52089 0.54173 0.55285 0.56205 0.57398 0.58136 0.58826 0.59021 0.59960 0.61321 0.61895 0.62885 0.63972 0.66273 0.67473 0.69648 0.71034 0.71923 0.73010 0.75569 0.76452 0.77985 0.78866 0.80188 0.81774 0.84369 0.84639 0.86955 0.87520 0.89386 0.91205 0.91845 0.92764 0.94450 0.95955 0.96094 1.00177 1.00891 1.03296 1.03457 1.04534 1.07139 1.07986 1.09575 1.10925 1.12629 1.13313 1.15255 1.19274 1.20230 1.20988 1.26060 1.28306 1.33247 1.36327 1.38434 1.41352 1.42621 1.45552 1.46106 1.60026 1.75925 1.77792 1.79663 22.27237 22.35631 22.47217 22.49796 22.52493 22.53695 22.56061 22.61225 22.62468 22.67375 22.67634 22.70704 22.72237 22.77110 31.36389 31.52205 41.46815 41.54038 41.56604 41.59251 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.491419 -0.244754 -0.223127 -0.237978 0.013151 -0.183570 -0.177115 0.361547 -0.562500 0.180954 -0.485305 0.329402 0.341380 -0.382631 -0.348789 -0.345889 -0.169102 -0.338891 -0.182076 -0.536039 0.254835 0.250574 0.242925 0.329410 0.281874 0.251788 0.383894 0.249593 0.244493 0.249944 0.236358 0.225877 0.228432 0.252753 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 O O O O N N C C C C C C C C C C C C C C -0.107525 -0.244754 -0.223127 -0.237978 0.013151 -0.183570 0.077721 0.361547 -0.069000 0.180954 -0.155895 0.329402 0.341380 -0.100757 -0.097001 -0.096296 0.075391 -0.088947 0.054282 0.171023 0.00000 4.51357184e-02 -9.87161333e-01 1.12261788e+00 2.80776532e+02 -2.03591271e+01 1.99969110e+02 1.31375910e+01 1.23855361e+01 9.99422070e+01 -5.3598 0.0006 0.0006 0.0009 2.6859 6.7732 25.2078 36.6562 41.3260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2047 36.6385 41.2889 58.1816 82.5113 108.1885 117.1153 155.1583 181.6209 193.1008 216.5724 231.6432 266.2111 279.6254 305.6086 330.0481 338.9532 379.7980 405.4362 443.0373 455.0980 470.7322 494.9903 551.4222 591.5697 593.4823 610.0151 629.7476 651.6547 669.4944 720.4291 738.5341 747.0102 764.9405 778.1496 820.6465 833.7853 836.1104 855.7948 897.6068 916.0127 936.2119 960.4843 972.1102 978.5609 995.5134 1003.1918 1013.5960 1023.5198 1041.7034 1065.4045 1096.5286 1111.4074 1133.1761 1143.7940 1167.8511 1175.4643 1184.4634 1206.3040 1222.1208 1228.4160 1255.6588 1268.1228 1285.8243 1294.4071 1308.9114 1335.8251 1343.4923 1401.6850 1415.9265 1426.6268 1437.6159 1438.1203 1458.3927 1466.5388 1469.4831 1470.2319 1478.6872 1563.7103 1565.5664 1591.7762 1617.6491 2970.1710 2979.1266 2993.6869 3001.7603 3063.0695 3095.2396 3135.0273 3137.9123 3145.3110 3163.0250 3164.9715 3177.2329 3183.3975 3186.0743 5.9863 6.2284 6.1155 4.5012 4.4114 4.2096 5.4216 6.1987 4.5333 7.0125 1.1636 5.1566 3.1571 5.1403 4.6928 5.6325 7.5517 6.0783 3.3086 2.7854 2.9927 4.8990 3.6579 6.3553 3.8981 5.0071 6.0226 7.0012 5.7203 4.8884 5.6982 5.7003 2.3073 1.5583 7.3544 1.5283 2.1179 1.6312 2.5802 1.4110 3.2475 1.5121 1.4688 1.3462 5.6092 3.9673 1.3779 3.1474 4.5565 2.3513 4.2956 1.6815 1.2585 2.0228 1.4614 1.0735 1.4960 1.2098 5.1739 1.7434 1.8627 2.2203 2.0314 1.2841 1.3880 3.0423 1.6577 4.5951 7.4131 1.7928 1.9712 1.3384 1.5562 2.0243 2.3691 1.0546 1.0705 1.5010 6.7300 5.9675 5.7883 7.1915 1.0326 1.0775 1.0686 1.0715 1.1044 1.0945 1.1001 1.0874 1.0906 1.0951 1.0880 1.1016 1.0915 1.0956 0.0022 0.0049 0.0061 0.0090 0.0177 0.0290 0.0438 0.0879 0.0881 0.1541 0.0322 0.1630 0.1318 0.2368 0.2582 0.3615 0.5112 0.5166 0.3204 0.3221 0.3652 0.6396 0.5281 1.1386 0.8037 1.0391 1.3204 1.6359 1.4312 1.2910 1.7425 1.8318 0.7586 0.5372 2.6237 0.6064 0.8675 0.6719 1.1134 0.6698 1.6055 0.7809 0.7983 0.7495 3.1647 2.3165 0.8170 1.9052 2.8124 1.5033 2.8728 1.1912 0.9159 1.5304 1.1265 0.8626 1.2179 1.0001 4.4359 1.5342 1.6561 2.0626 1.9247 1.2509 1.3702 3.0709 1.7428 4.8867 8.5813 2.1177 2.3637 1.6298 1.8963 2.5367 3.0020 1.3418 1.3633 1.9337 9.6957 8.6176 8.6409 11.0877 5.3673 5.6345 5.6425 5.6883 6.1052 6.1779 6.3705 6.3084 6.3569 6.4550 6.4214 6.5518 6.5170 6.5528 3.3974 2.0014 0.5727 3.8619 1.0398 5.0351 1.7774 1.4943 5.3713 4.5683 0.0793 3.2184 3.8710 2.8962 0.7381 2.3743 1.1551 1.8099 2.7752 0.4043 0.5520 6.3078 18.7849 5.0041 11.0092 11.9378 8.4716 7.7708 4.5948 14.7316 1.8779 2.7867 38.9040 46.6385 5.4760 31.7176 7.5108 66.5533 11.8492 1.2148 20.6324 23.6103 0.5985 7.4283 2.6698 54.0793 0.4425 3.4444 64.3971 2.7461 63.8067 14.8150 0.2476 70.5214 15.6081 3.1216 17.3008 15.9644 566.2312 21.3695 3.5505 17.1591 76.1446 12.5423 49.6067 1.4236 30.4169 95.0864 20.4112 27.8042 26.5270 13.2801 52.3477 86.8442 98.0435 14.9963 53.6952 97.7532 97.4124 11.0820 61.0304 221.6134 83.8093 133.5666 275.3660 509.2556 40.0569 6.2010 18.9023 5.2210 9.7539 18.9173 5.9196 15.2773 7.1300 7.9799 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.13 0.16 0.08 0.02 -0.10 -0.09 -0.01 0.25 -0.05 -0.08 -0.12 -0.06 -0.04 0.06 -0.01 -0.06 0.13 0.00 -0.08 0.05 0.00 -0.05 0.02 -0.01 0.01 0.03 -0.03 -0.03 0.04 0.04 -0.03 -0.02 0.00 0.04 0.00 0.04 0.01 -0.05 -0.03 0.00 0.02 0.01 0.02 -0.02 0.01 0.16 -0.17 0.01 0.19 -0.21 0.00 -0.04 0.10 0.01 0.09 -0.07 0.08 0.06 -0.14 0.00 -0.15 -0.01 0.01 0.03 -0.01 -0.04 0.04 0.08 0.06 -0.04 -0.02 -0.06 0.01 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