Gaussian 09 GINC-KIMIK2070 CBGUSER 000269184 EM64L-G09RevD.01 28-Feb-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 250.14279999999985 0 1 AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17267.inp" -scrdir="/scratch/" chk=000269184.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269184 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 14 15 15 16 19 19 19 11 19 17 29 18 30 17 18 9 16 9 10 11 10 12 14 13 20 15 13 21 22 17 23 24 16 25 18 26 27 28 1.3623 1.4536 1.3762 0.9954 1.3718 0.9973 1.2069 1.2043 1.3956 1.3288 1.4233 1.4211 1.4455 1.3799 1.4289 1.5034 1.4305 1.0976 1.3826 1.3726 1.0913 1.0928 1.5027 1.1171 1.1162 1.4243 1.084 1.5064 1.0991 1.0941 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 18 9 9 9 10 10 10 12 6 6 7 7 7 8 1 1 7 8 8 13 9 9 12 8 8 8 17 17 23 11 11 16 6 6 15 2 2 4 3 3 5 1 1 1 26 26 27 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 29 30 16 10 11 11 12 14 14 7 13 13 8 20 20 7 15 15 13 21 21 12 22 22 17 23 24 23 24 24 16 25 25 15 18 18 4 14 14 5 16 16 26 27 28 27 28 28 118.0019 112.9387 112.4721 117.5757 119.6396 117.0779 123.2825 120.2229 121.0094 118.7568 122.1793 118.4913 119.3293 120.1034 118.5598 121.3301 112.9653 126.3104 120.724 120.8226 119.0269 120.1504 119.8816 118.21 121.9083 112.2033 109.565 111.3285 108.6014 109.7253 105.143 117.0453 123.0102 119.9445 125.3977 116.0757 118.5131 120.0485 109.3891 130.544 121.0338 109.6001 129.3262 101.3798 110.2378 110.2053 111.0564 111.2073 112.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 29 29 30 30 16 16 9 9 10 10 11 11 9 9 11 11 9 9 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 1 1 7 7 8 8 21 21 8 8 23 23 24 24 11 11 25 25 6 6 15 15 1 1 1 1 1 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 11 11 19 19 19 17 17 18 18 9 9 16 16 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 7 15 26 27 28 4 14 5 16 7 13 15 18 6 13 6 13 8 20 8 20 1 15 1 15 7 20 7 20 13 21 13 21 17 23 24 17 23 24 12 22 12 22 16 25 16 25 9 22 9 22 2 4 2 4 2 4 6 18 6 18 3 5 3 5 -178.8886 1.3162 179.1578 61.4599 -62.9851 1.1704 179.7719 -3.7685 178.3231 -0.191 179.7181 0.1334 -178.4997 -179.9412 0.1504 0.1232 -179.7851 0.023 -179.0506 179.9544 0.8808 -179.7998 0.0082 0.2672 -179.9248 -0.2432 178.8043 178.5384 -2.4142 0.2953 -179.5481 -178.5135 1.6431 50.4549 -70.2555 173.871 -130.746 108.5436 -7.33 179.9868 -0.1672 -0.1015 179.7446 179.7163 -0.1716 -0.0643 -179.9522 -0.1185 -179.9587 179.7232 -0.117 125.1015 -56.4916 -113.633 64.7739 0.7909 179.1978 -0.0077 178.5951 179.8838 -1.5135 -91.8862 90.4308 89.3818 -88.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8057 LenP2D= 26437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00158 0.00344 0.00980 0.01618 0.01690 0.01752 0.01827 0.01902 0.01921 0.01971 0.02007 0.02022 0.02044 0.02104 0.02138 0.02145 0.02218 0.02277 0.02323 0.03172 0.05076 0.05186 0.05976 0.06727 0.09933 0.10053 0.10620 0.12950 0.14522 0.15423 0.15627 0.15969 0.15994 0.16030 0.16088 0.16165 0.16554 0.17570 0.20848 0.22458 0.23152 0.23520 0.23737 0.24079 0.24681 0.24984 0.25067 0.25121 0.25320 0.25580 0.27244 0.29198 0.31804 0.32046 0.32279 0.32593 0.33357 0.33794 0.34042 0.34358 0.34444 0.34517 0.34732 0.35686 0.36285 0.37773 0.39104 0.39293 0.40245 0.41545 0.41819 0.44694 0.47173 0.47759 0.48220 0.48590 0.48885 0.49873 0.51052 0.53351 0.58290 0.85924 0.99144 RFO step: Lambda=-2.87386059D-08. 1 2 0.00017187 0.00000003 0.00000006 0.00000006 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 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 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 2.62425 2.78014 2.65531 1.88206 2.62463 1.88271 2.35781 2.37846 2.62158 2.54781 2.73553 2.69532 2.72770 2.64699 2.71294 2.88836 2.70642 2.06770 2.64280 2.63487 2.07002 2.06726 2.87929 2.08123 2.08634 2.70852 2.06308 2.83733 2.07680 2.08963 2.08976 2.05501 1.90945 1.88894 2.03737 2.09151 2.04402 2.14765 2.08695 2.10267 2.09356 2.15435 2.06047 2.06837 2.10498 2.07041 2.10778 2.01791 2.18102 2.08426 2.10822 2.07591 2.09903 2.10632 2.04748 2.12938 1.94598 1.92678 1.92232 1.87322 1.89133 1.90288 2.06817 2.15730 2.05771 2.17821 2.07940 2.02558 2.13429 1.93689 2.21191 2.13175 1.99198 2.15946 1.83236 1.93474 1.93500 1.92107 1.92136 1.91787 -3.13299 0.00951 3.13261 1.05876 -1.07624 0.03392 -3.09368 -0.00048 3.14151 -0.00107 3.14060 0.00008 3.14147 -3.13858 0.00293 0.00093 -3.14074 0.00016 -3.13801 -3.13922 0.00579 -3.14052 0.00022 -0.00108 3.13966 -0.00499 3.13311 3.14070 -0.00438 0.00683 -3.12823 -3.13884 0.00929 1.86512 -0.21542 -2.31774 -1.27236 2.93028 0.82796 3.14037 -0.00092 -0.00115 3.14075 3.13953 -0.00115 -0.00112 3.14139 -0.00371 3.13756 3.13126 -0.01066 1.44839 -1.67843 -2.72269 0.43367 -0.67004 2.48632 0.00103 -3.14037 -3.14143 0.00036 0.00006 -3.14114 3.14146 0.00027 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 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 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00003 0.00004 0.00004 0.00004 0.00001 0.00013 -0.00003 -0.00010 0.00007 -0.00021 0.00003 -0.00012 -0.00011 0.00017 -0.00012 0.00016 -0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00008 -0.00005 0.00007 -0.00010 -0.00014 0.00007 0.00003 0.00010 0.00007 -0.00007 -0.00010 0.00017 0.00015 0.00015 0.00034 0.00032 0.00032 0.00009 0.00015 -0.00017 -0.00011 0.00014 0.00012 0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00001 -0.00018 -0.00006 -0.00018 -0.00006 -0.00014 -0.00002 -0.00007 0.00008 -0.00005 0.00010 0.00023 0.00016 0.00010 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00007 0.00008 0.00007 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00007 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00018 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00006 0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00006 -0.00014 0.00009 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00024 -0.00023 0.00005 0.00006 0.00007 0.00003 -0.00009 0.00000 -0.00002 0.00020 -0.00010 -0.00019 -0.00004 -0.00007 0.00023 -0.00011 0.00019 -0.00012 -0.00011 -0.00008 -0.00007 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00009 -0.00010 0.00002 0.00004 0.00011 0.00012 -0.00027 -0.00025 -0.00033 -0.00036 -0.00033 -0.00042 0.00007 0.00018 -0.00022 -0.00011 -0.00001 -0.00005 0.00001 -0.00003 0.00010 -0.00002 0.00008 -0.00004 0.00016 0.00003 0.00013 0.00000 0.00016 0.00003 0.00009 -0.00006 0.00013 -0.00002 -0.00029 -0.00031 -0.00015 -0.00017 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00008 0.00009 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00007 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00016 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00008 -0.00002 0.00002 0.00000 0.00001 -0.00008 0.00007 0.00006 -0.00015 0.00009 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00014 -0.00026 0.00009 0.00009 0.00011 0.00005 0.00004 -0.00003 -0.00012 0.00026 -0.00031 -0.00016 -0.00016 -0.00019 0.00039 -0.00023 0.00035 -0.00015 -0.00010 -0.00010 -0.00006 -0.00003 0.00008 -0.00007 0.00004 -0.00011 -0.00016 -0.00003 -0.00008 0.00012 0.00011 0.00004 0.00002 -0.00010 -0.00010 -0.00018 -0.00001 -0.00001 -0.00010 0.00016 0.00033 -0.00039 -0.00022 0.00013 0.00008 0.00001 -0.00005 0.00013 -0.00004 0.00015 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00008 0.00008 -0.00006 -0.00015 -0.00006 -0.00015 2.62427 2.78014 2.65528 1.88205 2.62466 1.88273 2.35775 2.37846 2.62154 2.54781 2.73552 2.69534 2.72768 2.64691 2.71303 2.88841 2.70644 2.06771 2.64281 2.63487 2.07001 2.06726 2.87932 2.08126 2.08627 2.70851 2.06308 2.83728 2.07680 2.08963 2.08976 2.05497 1.90950 1.88891 2.03737 2.09153 2.04402 2.14762 2.08696 2.10283 2.09339 2.15435 2.06047 2.06837 2.10497 2.07044 2.10778 2.01794 2.18098 2.08426 2.10822 2.07592 2.09902 2.10630 2.04747 2.12942 1.94596 1.92676 1.92232 1.87324 1.89127 1.90296 2.06815 2.15732 2.05771 2.17822 2.07932 2.02564 2.13435 1.93674 2.21200 2.13173 1.99197 2.15948 1.83239 1.93473 1.93501 1.92106 1.92136 1.91785 -3.13314 0.00925 3.13270 1.05885 -1.07613 0.03397 -3.09364 -0.00051 3.14138 -0.00081 3.14029 -0.00008 3.14131 -3.13877 0.00333 0.00070 -3.14039 0.00002 -3.13811 -3.13932 0.00574 -3.14054 0.00030 -0.00115 3.13970 -0.00510 3.13295 3.14067 -0.00446 0.00695 -3.12812 -3.13880 0.00932 1.86502 -0.21552 -2.31793 -1.27238 2.93027 0.82786 3.14053 -0.00059 -0.00154 3.14054 3.13966 -0.00107 -0.00111 3.14134 -0.00357 3.13752 3.13140 -0.01069 1.44837 -1.67846 -2.72274 0.43361 -0.67002 2.48633 0.00105 -3.14034 -3.14135 0.00044 0.00000 -3.14129 3.14141 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.000745 0.000172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.867232e-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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 14 14 14 15 15 16 19 19 19 11 19 17 29 18 30 17 18 9 16 9 10 11 10 12 14 13 20 15 13 21 22 17 23 24 16 25 18 26 27 28 1.3887 1.4712 1.4051 0.9959 1.3889 0.9963 1.2477 1.2586 1.3873 1.3482 1.4476 1.4263 1.4434 1.4007 1.4356 1.5285 1.4322 1.0942 1.3985 1.3943 1.0954 1.0939 1.5237 1.1013 1.104 1.4333 1.0917 1.5015 1.099 1.1058 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 17 18 9 9 9 10 10 10 12 6 6 7 7 7 8 1 1 7 8 8 13 9 9 12 8 8 8 17 17 23 11 11 16 6 6 15 2 2 4 3 3 5 1 1 1 26 26 27 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 29 30 16 10 11 11 12 14 14 7 13 13 8 20 20 7 15 15 13 21 21 12 22 22 17 23 24 23 24 24 16 25 25 15 18 18 4 14 14 5 16 16 26 27 28 27 28 28 117.7432 109.4036 108.2282 116.7326 119.8347 117.1136 123.0515 119.5734 120.4741 119.9521 123.4352 118.0562 118.5086 120.6067 118.6259 120.7672 115.6177 124.9632 119.4191 120.7923 118.941 120.2656 120.6833 117.3121 122.0046 111.4965 110.3965 110.1405 107.3277 108.3654 109.0272 118.4974 123.6042 117.8984 124.802 119.1409 116.057 122.2858 110.9756 126.7331 122.1402 114.1321 123.7278 104.9867 110.8526 110.8672 110.0693 110.0856 109.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 29 29 30 30 16 16 9 9 10 10 11 11 9 9 11 11 9 9 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 1 1 7 7 8 8 21 21 8 8 23 23 24 24 11 11 25 25 6 6 15 1 1 1 1 1 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 11 11 19 19 19 17 17 18 18 9 9 16 16 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 7 15 26 27 28 4 14 5 16 7 13 15 18 6 13 6 13 8 20 8 20 1 15 1 15 7 20 7 20 13 21 13 21 17 23 24 17 23 24 12 22 12 22 16 25 16 25 9 22 9 22 2 4 2 4 2 4 6 18 6 18 3 5 3 -179.5073 0.5449 179.4856 60.6622 -61.6642 1.9434 -177.2545 -0.0274 179.995 -0.0615 179.9431 0.0044 179.9927 -179.8272 0.1681 0.0535 -179.9512 0.0094 -179.7947 -179.8639 0.332 -179.9383 0.0126 -0.0618 179.8891 -0.2858 179.514 179.949 -0.2512 0.3912 -179.2341 -179.8424 0.5323 106.8633 -12.3429 -132.7969 -72.901 167.8928 47.4388 179.9297 -0.0526 -0.0658 179.9518 179.8817 -0.0657 -0.0643 179.9883 -0.2125 179.7689 179.4078 -0.6107 82.9869 -96.1671 -155.9988 24.8472 -38.3907 142.4554 0.0588 -179.9298 -179.9908 0.0206 0.0033 -179.974 179.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.409135 0.000000 5.530896 10.336486 0.000000 4.539614 2.239207 9.235665 0.000000 5.712344 10.160153 2.243944 9.155499 0.000000 4.183368 7.412413 3.114805 6.648327 3.233056 0.000000 2.341405 5.499631 4.924473 4.336906 5.112411 2.467603 0.000000 4.137157 3.477102 7.044730 3.085838 7.245459 4.212565 2.427074 0.000000 3.639922 6.067363 4.351888 5.354777 4.515330 1.395565 1.423296 2.817392 0.000000 2.757690 4.218674 6.307986 3.042083 6.510787 3.751196 1.421063 1.379922 2.458802 0.000000 1.362349 6.555208 4.406975 5.029687 4.580923 2.826510 1.445499 3.770658 2.447095 2.522575 0.000000 4.989372 4.319350 6.654588 4.404773 6.833137 3.683559 2.811924 1.428867 2.426221 2.435331 4.255850 0.000000 4.804447 5.543743 5.419387 5.365411 5.575989 2.428669 2.463044 2.436259 1.430471 2.826785 3.763158 1.372562 0.000000 5.099640 2.350603 8.514807 2.464302 8.733257 5.714768 3.815721 1.503399 4.320080 2.510367 5.032809 2.523647 3.792859 0.000000 2.449152 7.800684 3.194548 6.371996 3.326322 2.446778 2.458287 4.884849 2.800866 3.773950 1.382600 5.064466 4.231273 6.254736 0.000000 3.694263 8.107935 2.353179 7.017399 2.453349 1.328802 2.768831 4.988511 2.330283 4.188524 2.393914 4.755932 3.630724 6.469726 1.424253 0.000000 5.127174 1.376217 9.259139 1.206920 9.229658 6.473820 4.354035 2.495179 5.110252 2.996618 5.341678 3.659281 4.808271 1.502738 6.641136 7.061491 0.000000 4.964188 9.554867 1.371760 8.496171 1.204261 2.407239 4.274890 6.449013 3.696126 5.694009 3.769848 6.077380 4.834134 7.941946 2.519166 1.506427 8.545032 0.000000 1.453558 7.672025 5.738731 5.667687 5.882124 5.108731 3.693214 5.588994 4.858652 4.209131 2.414184 6.420336 6.131309 6.500534 2.868645 4.287857 6.406081 5.252138 0.000000 2.413694 4.139947 6.929488 2.448735 7.132661 4.633932 2.171502 2.164235 3.444587 1.097575 2.749960 3.441809 3.924179 2.748047 4.124324 4.840387 2.800961 6.331444 3.767010 0.000000 6.052042 4.266985 7.519242 4.866347 7.690075 4.566355 3.902978 2.178464 3.421116 3.412606 5.347097 1.091267 2.139959 2.706401 6.130171 5.727243 3.912112 6.972964 7.491400 4.331676 0.000000 5.763774 6.340140 5.418393 6.380447 5.542373 2.626016 3.442195 3.440559 2.172160 3.919342 4.618041 2.159558 1.092783 4.682196 4.838265 3.948818 5.744175 4.888895 7.026179 5.016609 2.498328 0.000000 5.246625 3.044989 8.755609 2.850126 9.225191 6.173606 4.199988 2.152460 4.804300 2.892327 5.307025 3.177215 4.371492 1.117146 6.556657 6.857058 2.139447 8.333716 6.592243 2.936294 3.359779 5.262024 0.000000 6.123910 2.349467 9.087656 3.311957 9.271778 6.181359 4.600342 2.174106 4.821685 3.433807 5.921533 2.609584 3.980707 1.116180 7.057736 7.093513 2.153210 8.513819 7.546251 3.824662 2.320041 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10.948455 2.372067 10.645710 8.062657 6.088764 4.286116 6.752236 4.835996 7.012690 5.185662 6.339843 3.251158 8.265908 8.667929 1.988139 10.102691 7.897015 4.604911 5.191104 7.152309 3.882005 3.344227 9.063564 7.665776 8.197685 8.753660 0.000000 6.443850 11.287145 0.997322 10.206260 2.377246 3.980597 5.899698 8.009323 5.278345 7.291567 5.351151 7.560626 6.286533 9.486785 4.082351 3.252361 10.230334 1.980464 6.538167 7.913347 8.388406 6.182300 9.740414 10.033355 3.997555 7.619269 6.410489 6.038061 11.892582 0.000000 0.7404336 0.1929457 0.1614298 -13.99885 -10.04507 -10.03934 -9.98857 -9.96386 -9.95967 -9.94590 -9.92832 -9.92818 -9.92653 -9.92185 -9.91471 -9.90976 -9.90810 -1.04297 -1.03931 -1.00802 -0.95492 -0.95165 -0.87906 -0.79593 -0.74889 -0.73669 -0.69881 -0.67681 -0.66748 -0.63019 -0.58512 -0.57825 -0.54864 -0.54482 -0.50185 -0.49348 -0.47931 -0.45789 -0.44793 -0.44033 -0.43456 -0.42444 -0.42172 -0.41345 -0.40501 -0.39687 -0.39404 -0.38189 -0.38071 -0.37861 -0.35855 -0.34640 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AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085482 0.000000 6.146755 9.341196 0.000000 6.121235 2.324657 9.721597 0.000000 5.186789 10.145217 2.318000 10.015443 0.000000 4.259005 6.751562 2.727308 7.097343 3.620684 0.000000 2.396941 5.428120 5.052604 5.199802 5.074172 2.496605 0.000000 4.222811 3.159029 6.973322 3.367002 7.428627 4.246399 2.455760 0.000000 3.710057 5.490448 4.114551 5.798918 4.763826 1.387280 1.447579 2.860081 0.000000 2.822325 4.396269 6.429285 3.993572 6.485763 3.777735 1.426303 1.400726 2.486803 0.000000 1.388692 6.749706 4.859491 6.199329 4.237791 2.872632 1.443439 3.794734 2.466496 2.522607 0.000000 5.071229 3.250220 6.327172 4.215730 7.217454 3.700174 2.835535 1.435625 2.456265 2.451118 4.277775 0.000000 4.871814 4.517736 4.958441 5.353008 6.021186 2.417566 2.475001 2.460609 1.432173 2.840810 3.774524 1.394315 0.000000 5.184800 2.414268 8.500850 2.480379 8.908029 5.774347 3.859866 1.528456 4.388421 2.543575 5.066140 2.566770 3.852754 0.000000 2.471867 7.802617 3.716526 7.421051 2.840122 2.465339 2.454068 4.908909 2.791008 3.779398 1.398508 5.077727 4.223180 6.295259 0.000000 3.746016 7.743764 2.426629 7.757721 2.436612 1.348241 2.791366 5.030895 2.329164 4.215719 2.433694 4.784968 3.633990 6.534086 1.433287 0.000000 6.028387 1.405129 9.159510 1.247698 9.648006 6.482602 4.723501 2.522793 5.142917 3.504894 5.912628 3.221807 4.492677 1.523655 7.100779 7.286812 0.000000 4.961386 9.122956 1.388892 9.197171 1.258629 2.458379 4.291895 6.502801 3.716593 5.716908 3.776717 6.136073 4.875901 8.016220 2.489833 1.501450 8.736737 0.000000 1.471186 8.517046 6.523207 7.405495 5.056515 5.163002 3.749119 5.693923 4.914835 4.293346 2.448458 6.509238 6.191861 6.616122 2.879208 4.310845 7.422293 5.193762 0.000000 2.474666 4.828960 7.207723 3.928510 6.959114 4.663683 2.174153 2.174241 3.470432 1.094182 2.749100 3.451691 3.934911 2.761489 4.136587 4.871302 3.691917 6.346193 3.867779 0.000000 6.139225 2.729627 7.080934 4.278862 8.168869 4.580191 3.930774 2.186990 3.451111 3.434854 5.373143 1.095408 2.164168 2.753240 6.146089 5.756389 3.151849 7.038363 7.587190 4.348295 0.000000 5.827012 5.037572 4.706296 6.168410 6.160232 2.598880 3.453484 3.465311 2.164621 3.934439 4.629067 2.181198 1.093947 4.746370 4.824542 3.940698 5.265982 4.934165 7.076150 5.028416 2.526277 0.000000 4.866032 3.300220 8.974018 2.635602 9.115506 6.264331 4.059946 2.173124 4.891499 2.639429 5.040583 3.469268 4.626156 1.101339 6.372938 6.838309 2.129330 8.338712 6.213063 2.405356 3.806642 5.604300 0.000000 6.000513 2.510485 8.918639 3.257586 9.487694 6.225884 4.539534 2.171905 4.873308 3.330342 5.802853 2.787492 4.129382 1.104044 6.969485 7.089849 2.144870 8.539666 7.433854 3.633766 2.651496 4.883459 1.795741 0.000000 2.807858 8.819435 4.005987 8.286148 2.459173 3.414177 3.470974 5.919887 3.878956 4.711002 2.199484 6.160597 5.310755 7.251983 1.091735 2.170374 8.052295 2.631813 2.621268 4.903478 7.233439 5.876179 7.233524 7.953521 0.000000 2.051435 8.744940 7.616706 7.405531 6.136438 6.141839 4.447785 6.064570 5.741624 4.688121 3.319011 7.055947 6.922773 6.766705 3.947793 5.371521 7.541666 6.292062 1.098996 4.023362 8.098840 7.873995 6.200320 7.603655 3.715432 0.000000 2.131974 8.860392 6.286359 7.712243 4.686755 5.198421 4.107399 6.173787 5.123471 4.800736 2.764100 6.880412 6.446523 7.169228 2.862085 4.233336 7.812043 4.942772 1.105782 4.481654 7.960495 7.260716 6.852544 8.052963 2.410924 1.806817 0.000000 2.132211 9.166119 6.294243 8.233057 4.690002 5.209111 4.117126 6.182231 5.134837 4.808532 2.771386 6.892206 6.458945 7.175818 2.869044 4.242074 8.126670 4.949429 1.105853 4.488285 7.975016 7.273819 6.798684 7.887225 2.413379 1.807055 1.810399 0.000000 7.703142 0.995943 9.881737 2.405459 10.702835 7.365450 6.115080 3.991037 6.159614 5.130643 7.388601 4.045835 5.207649 3.283469 8.413580 8.345217 1.973861 9.689151 9.097365 5.516225 3.522736 5.657093 4.059944 3.471274 9.409815 9.303951 9.355824 9.815302 0.000000 6.899103 10.323187 0.996287 10.683294 2.373124 3.716849 5.988773 7.963025 5.103087 7.382730 5.673612 7.321329 5.948974 9.491136 4.430651 3.274549 10.143994 1.946094 7.117538 8.124290 8.061627 5.655697 9.946916 9.910980 4.517952 8.216485 6.809200 6.815888 10.846793 0.000000 0.6904066 0.1870921 0.1534986 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= 202 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8009 LenP2D= 26212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -931.353231114636 -931.296367216887 0.056863897748 -931.590727508372 -0.294360291484 -931.475745822708 0.114981685664 -931.673301822674 -0.197555999966 -931.704595083074 -0.031293260400 -931.706288490824 -0.001693407750 -931.706488181970 -0.000199691146 -931.706529617062 -0.000041435092 -931.706525041507 0.000004575555 -931.706521641359 0.000003400148 -931.706525653332 -0.000004011973 -931.706525685713 -0.000000032382 -931.706525718900 -0.000000033186 -931.706525720705 -0.000000001805 -931.706525720926 -0.000000000221 -931.706525720955 -0.000000000029 -931.706525720965 -0.000000000010 -931.706525721 18 9.284082250970e+02 -4.876841375479e+03 1.668251618200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16555586e-01 1.07633797e+00 -5.96832218e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006104518 0.007093820 -0.000807708 0.021260550 -0.021919690 0.008071364 -0.009088179 0.000628105 -0.028746701 -0.022869619 0.064890526 0.012153597 -0.021585481 -0.011047977 0.067381383 0.006579539 -0.012513759 -0.002047019 -0.002047425 0.002704983 0.001007366 0.002936000 -0.011303397 -0.002962773 -0.010574803 -0.010568410 0.001470695 -0.008320440 0.018058343 0.002387360 0.015489498 -0.010429814 -0.004048627 0.014563937 0.001302969 -0.002831149 -0.019484513 -0.002493803 0.003509530 0.007265267 -0.009898688 -0.016795267 -0.005728539 -0.001884668 0.001233476 -0.004142441 0.002777997 0.004693007 0.020064535 -0.043038962 -0.011940263 0.021373160 0.009545323 -0.044374610 0.013742441 0.005028387 -0.002213205 -0.000482541 -0.003201627 -0.000505139 0.002138477 -0.002464983 -0.000579933 -0.001493930 0.000020441 0.000353231 -0.000085678 0.001370285 0.005534627 -0.003940862 0.008882190 0.003424730 -0.003331284 0.004151092 0.000974585 -0.005660596 0.006017835 0.001540230 -0.004870162 0.002199560 0.005833256 -0.006910695 0.003100561 -0.003243626 -0.003496112 0.002763621 -0.001566960 0.002595376 0.000229741 0.003094539 0.067381383 0.014930057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.729736114228 -931.729784849224 -0.000048734996 -931.729785038642 -0.000000189418 -931.729785062339 -0.000000023696 -931.729785295048 -0.000000232709 -931.729785310180 -0.000000015133 -931.729785310329 -0.000000000149 -931.729785310416 -0.000000000087 -931.729785310442 -0.000000000026 -931.729785310 9 9.275237688384e+02 -4.839487910132e+03 1.650035978575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 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 -18.821889 -18.819375 -18.811130 -18.778312 -18.768188 -14.007592 -10.050556 -10.040717 -9.994323 -9.967407 -9.965168 -9.954490 -9.940511 -9.937845 -9.933044 -9.924648 -9.921454 -9.920685 -9.917500 -1.027064 -1.020267 -0.996739 -0.947880 -0.937053 -0.880424 -0.795030 -0.749294 -0.735298 -0.695734 -0.678776 -0.664253 -0.625604 -0.588920 -0.572228 -0.549895 -0.548182 -0.500971 -0.490402 -0.478830 -0.453764 -0.436841 -0.433598 -0.433063 -0.427251 -0.420231 -0.411967 -0.406893 -0.400491 -0.397875 -0.384609 -0.378494 -0.374849 -0.364371 -0.351100 -0.337451 -0.331410 -0.325125 -0.319869 -0.311295 -0.303995 -0.287010 -0.276067 -0.253536 -0.248909 -0.243041 -0.235431 -0.212578 -0.211814 -0.107391 -0.075035 -0.064568 -0.032302 -0.012063 0.022921 0.028103 0.040719 0.046338 0.077242 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57.408864 57.406307 57.390885 57.407175 57.402494 57.398037 57.395261 57.400387 57.399907 57.392195 57.382598 80.067845 105.855045 105.853190 105.844451 105.841945 105.841858 9.275237688384D+02 PT7727.300S 2018-02-28T17:49:39.000+01:00 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.256580 -0.413965 -0.402269 -0.203520 -0.184704 -0.012580 0.225131 0.487032 -0.067122 -0.488198 0.313058 -0.428768 -0.323541 -0.644544 -0.460406 0.077101 0.200725 0.055889 -0.532520 0.304082 0.242600 0.269106 0.254498 0.255368 0.258705 0.252510 0.233774 0.231510 0.375818 0.381812 0.00000 -14.00759 -10.05056 -10.04072 -9.99432 -9.96741 -9.96517 -9.95449 -9.94051 -9.93785 -9.93304 -9.92465 -9.92145 -9.92068 -9.91750 -1.02706 -1.02027 -0.99674 -0.94788 -0.93705 -0.88042 -0.79503 -0.74929 -0.73530 -0.69573 -0.67878 -0.66425 -0.62560 -0.58892 -0.57223 -0.54989 -0.54818 -0.50097 -0.49040 -0.47883 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 1.13232 0.85937 0.94483 0.90123 1.17531 0.96571 1.29122 0.37688 0.15579 0.46735 1.13238 0.85938 0.95564 0.88569 1.20309 1.08273 1.15555 0.44658 0.31184 0.38180 1.13239 0.85931 0.95944 0.88941 1.09003 1.09517 1.25373 0.28935 0.31656 0.49679 1.13255 0.85914 0.98015 0.84636 1.07743 1.18684 1.10747 0.36679 0.35750 0.30279 1.13254 0.85916 0.97580 0.85573 1.17487 1.17257 1.02646 0.32264 0.35093 0.38134 1.15978 0.83022 0.88965 0.77580 0.93565 1.14295 0.83565 -0.09285 0.22694 0.25518 1.17430 0.81376 0.75241 0.45004 0.91953 0.90796 0.79734 -0.10999 -0.16529 0.21327 1.17441 0.81396 0.75566 0.41026 0.87796 0.92368 0.77144 -0.12212 -0.25658 0.20221 1.17437 0.81381 0.76430 0.41834 0.87256 0.92327 0.78658 0.06284 0.04430 0.21464 1.17434 0.81392 0.74848 0.59312 0.90501 0.95309 0.76602 0.14925 0.19956 0.23287 1.17444 0.81381 0.77455 0.31474 0.94813 0.78861 0.79658 -0.04874 -0.04957 0.19031 1.17439 0.81402 0.75332 0.56757 0.93202 0.92348 0.75708 0.09611 0.08971 0.23652 1.17440 0.81398 0.75615 0.55139 0.91838 0.94322 0.74692 0.00543 0.18436 0.21894 1.17419 0.81414 0.72401 0.72262 0.86822 0.96335 0.87835 0.09459 0.25377 0.13573 1.17426 0.81399 0.74230 0.56265 0.92251 0.92718 0.80299 0.11945 0.10523 0.26628 1.17436 0.81392 0.76605 0.42716 0.88179 0.90276 0.79808 -0.06004 0.12402 0.21438 1.17472 0.81393 0.81260 0.24207 0.77066 0.77924 0.85891 0.15119 0.06231 0.12369 1.17464 0.81381 0.80707 0.24359 0.91897 0.79188 0.72851 0.14793 0.07552 0.17229 1.17436 0.81430 0.74986 0.69167 0.87033 0.79368 0.96932 0.15303 0.12609 0.18627 0.51172 0.21226 0.51281 0.22261 0.51127 0.21816 0.50845 0.24749 0.50571 0.24482 0.50683 0.20917 0.51235 0.23785 0.51063 0.25422 0.51072 0.25539 0.47246 0.14554 0.47426 0.14453 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.270010 -0.414686 -0.382172 -0.217013 -0.252031 0.041030 0.246677 0.449109 -0.075011 -0.535672 0.297139 -0.344210 -0.313171 -0.628969 -0.436852 -0.042485 0.210678 0.125793 -0.528911 0.276026 0.264576 0.270570 0.244063 0.249474 0.284001 0.249796 0.235154 0.233895 0.382003 0.381210 0.00000 4.53360225e-01 4.52637231e-01 -4.35852597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1523 1.1505 -1.1078 1.9695 -107.6602 -94.2411 -109.5834 -10.5187 -4.2662 -4.6292 -3.8320 9.5872 -5.7552 -10.5187 -4.2662 -4.6292 -46.8362 54.7344 -24.1780 -33.7936 -102.1843 -21.4704 -17.1088 -7.7596 -1.5731 -16.1029 -6013.7928 -1504.5285 -307.4563 277.2802 119.9603 127.2208 3.0063 156.8429 -1.3991 -1189.8855 -1051.6236 -346.0014 -210.9603 71.7041 53.1287 0 -931.7297853 8.553E-9 2.042E-5 -2.8489833,7.1278155,-4.2788323,-7.8203861,-3.1718297,-3.4416773 C01 [X(C13H11N1O5)] 0.4533602 0.4526372 -0.4358526 @ 0.000007225 0.000014115 0.000010880 -0.000005656 0.000007154 -0.000011316 0.000006284 -0.000017165 0.000003481 -0.000013411 -0.000031624 -0.000040032 0.000000211 -0.000003215 0.000006974 0.000014838 -0.000003663 0.000015958 -0.000016480 -0.000009071 0.000020209 -0.000034946 0.000098540 -0.000001066 -0.000036059 0.000008142 -0.000050553 0.000021204 -0.000026780 -0.000005096 0.000015527 -0.000022604 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AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000269184 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27973.inp" -scrdir="/scratch/" chk=000269184-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 000269184 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000109 0.000039 0.049157 0.013151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.535524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.1983348799 212 500 212 68 68 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 30 30 30 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 0 250.14279999999985 AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085481 0.000000 6.146755 9.341196 0.000000 6.121235 2.324657 9.721597 0.000000 5.186788 10.145216 2.318000 10.015443 0.000000 4.259005 6.751562 2.727309 7.097344 3.620685 0.000000 2.396940 5.428119 5.052604 5.199803 5.074172 2.496605 0.000000 4.222811 3.159029 6.973323 3.367002 7.428627 4.246399 2.455761 0.000000 3.710057 5.490447 4.114551 5.798918 4.763827 1.387280 1.447579 2.860081 0.000000 2.822324 4.396269 6.429286 3.993573 6.485763 3.777735 1.426303 1.400727 2.486803 0.000000 1.388693 6.749706 4.859490 6.199329 4.237790 2.872631 1.443439 3.794734 2.466496 2.522607 0.000000 5.071229 3.250220 6.327173 4.215731 7.217454 3.700174 2.835535 1.435625 2.456265 2.451118 4.277775 0.000000 4.871814 4.517736 4.958442 5.353008 6.021187 2.417566 2.475001 2.460609 1.432173 2.840810 3.774524 1.394315 0.000000 5.184800 2.414268 8.500851 2.480380 8.908029 5.774348 3.859866 1.528456 4.388421 2.543575 5.066140 2.566770 3.852754 0.000000 2.471867 7.802617 3.716527 7.421052 2.840122 2.465339 2.454068 4.908910 2.791009 3.779398 1.398507 5.077727 4.223181 6.295260 0.000000 3.746015 7.743764 2.426630 7.757721 2.436612 1.348242 2.791366 5.030895 2.329165 4.215720 2.433694 4.784969 3.633991 6.534087 1.433287 0.000000 6.028387 1.405129 9.159511 1.247698 9.648006 6.482602 4.723501 2.522793 5.142917 3.504894 5.912629 3.221807 4.492677 1.523656 7.100779 7.286812 0.000000 4.961386 9.122956 1.388892 9.197172 1.258629 2.458380 4.291896 6.502801 3.716594 5.716908 3.776717 6.136074 4.875901 8.016221 2.489834 1.501450 8.736737 0.000000 1.471186 8.517045 6.523207 7.405495 5.056515 5.163002 3.749119 5.693923 4.914835 4.293345 2.448458 6.509238 6.191862 6.616122 2.879208 4.310845 7.422293 5.193762 0.000000 2.474666 4.828959 7.207723 3.928511 6.959114 4.663683 2.174152 2.174241 3.470432 1.094182 2.749101 3.451691 3.934911 2.761488 4.136586 4.871301 3.691917 6.346193 3.867779 0.000000 6.139224 2.729627 7.080935 4.278863 8.168869 4.580191 3.930773 2.186990 3.451111 3.434854 5.373143 1.095408 2.164168 2.753241 6.146089 5.756390 3.151849 7.038363 7.587190 4.348294 0.000000 5.827012 5.037572 4.706296 6.168410 6.160232 2.598880 3.453484 3.465311 2.164620 3.934440 4.629067 2.181198 1.093947 4.746370 4.824542 3.940698 5.265982 4.934165 7.076150 5.028415 2.526276 0.000000 4.866031 3.300220 8.974018 2.635602 9.115505 6.264330 4.059946 2.173123 4.891498 2.639429 5.040583 3.469267 4.626156 1.101339 6.372937 6.838309 2.129330 8.338712 6.213063 2.405355 3.806642 5.604299 0.000000 6.000513 2.510485 8.918639 3.257587 9.487694 6.225884 4.539534 2.171905 4.873308 3.330342 5.802853 2.787492 4.129382 1.104044 6.969485 7.089850 2.144870 8.539666 7.433853 3.633765 2.651496 4.883459 1.795741 0.000000 2.807857 8.819434 4.005988 8.286148 2.459173 3.414178 3.470974 5.919888 3.878957 4.711002 2.199484 6.160597 5.310755 7.251983 1.091735 2.170374 8.052295 2.631814 2.621268 4.903478 7.233439 5.876179 7.233523 7.953521 0.000000 2.051435 8.744939 7.616706 7.405531 6.136437 6.141838 4.447785 6.064570 5.741624 4.688120 3.319011 7.055946 6.922773 6.766705 3.947792 5.371521 7.541666 6.292062 1.098995 4.023362 8.098839 7.873995 6.200319 7.603655 3.715432 0.000000 2.131975 8.860392 6.286360 7.712243 4.686756 5.198422 4.107399 6.173788 5.123471 4.800735 2.764101 6.880412 6.446523 7.169228 2.862085 4.233336 7.812043 4.942773 1.105782 4.481654 7.960495 7.260716 6.852543 8.052962 2.410924 1.806817 0.000000 2.132211 9.166118 6.294243 8.233058 4.690002 5.209112 4.117127 6.182231 5.134837 4.808531 2.771387 6.892206 6.458946 7.175818 2.869044 4.242074 8.126670 4.949429 1.105854 4.488285 7.975016 7.273819 6.798684 7.887225 2.413379 1.807055 1.810400 0.000000 7.703142 0.995944 9.881737 2.405459 10.702835 7.365450 6.115080 3.991036 6.159613 5.130643 7.388601 4.045834 5.207648 3.283469 8.413580 8.345217 1.973861 9.689151 9.097365 5.516224 3.522737 5.657093 4.059944 3.471275 9.409814 9.303951 9.355824 9.815302 0.000000 6.899103 10.323187 0.996287 10.683295 2.373124 3.716849 5.988773 7.963025 5.103088 7.382730 5.673612 7.321330 5.948975 9.491136 4.430651 3.274549 10.143994 1.946094 7.117538 8.124290 8.061627 5.655698 9.946916 9.910980 4.517952 8.216485 6.809200 6.815888 10.846793 0.000000 C13H11NO5 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 0 250.14279999999985 AuxInfo=1/0/N:19,12,13,10,14,15,8,7,9,16,11,17,18,6,2,4,3,5,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:30OOOO1O1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s6s7;s7s8;s1s7;s8;s9s12;s8;s11;s6s15;s2s4s14;s3s5s16;s1;s10;s12;s13;s14;s14;s15;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6904066 0.1870920 0.1534986 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= 9316 NPrTT= 48637 LenC2= 8009 LenP2D= 26212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -931.381290636556 -931.484717059568 -0.103426423012 -931.552453012527 -0.067735952959 -930.929923001490 0.622530011036 -931.676973576762 -0.747050575272 -931.708200562917 -0.031226986155 -931.728956490167 -0.020755927250 -931.729646396184 -0.000689906018 -931.729791533384 -0.000145137200 -931.729797480649 -0.000005947265 -931.729800686527 -0.000003205878 -931.729794934106 0.000005752420 -931.729795068767 -0.000000134661 -931.729795058561 0.000000010206 -931.729795156422 -0.000000097861 -931.729795170425 -0.000000014004 -931.729795170727 -0.000000000301 -931.729795170756 -0.000000000029 -931.729795170752 0.000000000005 -931.729795171 19 9.275237769767e+02 -4.839488009216e+03 1.650036102189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 7.06D+02 1.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 2.65D+02 2.48D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.20D+00 1.32D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 8.71D-04 2.94D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.50D-07 3.65D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.39D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.27D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.44D-15 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.516 -8.285 184.392 -11.662 3.481 85.933 498.697 -30.039 412.789 -38.978 20.273 142.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1923.800S 2018-02-28T17:57:46.000+01:00 -18.82189 -18.81938 -18.81113 -18.77832 -18.76819 -14.00759 -10.05057 -10.04072 -9.99432 -9.96741 -9.96517 -9.95449 -9.94050 -9.93784 -9.93305 -9.92464 -9.92145 -9.92067 -9.91750 -1.02707 -1.02026 -0.99674 -0.94789 -0.93705 -0.88042 -0.79503 -0.74929 -0.73530 -0.69573 -0.67877 -0.66425 -0.62560 -0.58892 -0.57223 -0.54989 -0.54818 -0.50097 -0.49040 -0.47883 -0.45377 -0.43684 -0.43360 -0.43306 -0.42725 -0.42024 -0.41197 -0.40689 -0.40049 -0.39787 -0.38461 -0.37849 -0.37485 -0.36437 -0.35110 -0.33745 -0.33141 -0.32512 -0.31987 -0.31129 -0.30399 -0.28701 -0.27606 -0.25353 -0.24891 -0.24304 -0.23543 -0.21257 -0.21181 -0.10739 -0.07503 -0.06457 -0.03230 -0.01206 0.02292 0.02810 0.04072 0.04634 0.07725 0.09396 0.09874 0.10818 0.11790 0.12685 0.13467 0.14221 0.14830 0.15251 0.15445 0.16067 0.16624 0.16987 0.17068 0.18403 0.19853 0.20648 0.21477 0.22413 0.22836 0.23597 0.25004 0.25577 0.26049 0.26403 0.27059 0.27893 0.28977 0.29501 0.30167 0.30377 0.31830 0.32499 0.32708 0.33968 0.34884 0.35328 0.35497 0.36155 0.36475 0.37836 0.38544 0.38909 0.40090 0.40887 0.41358 0.42387 0.42744 0.42943 0.45164 0.45963 0.46666 0.47667 0.48790 0.49183 0.51214 0.52480 0.53438 0.54063 0.56207 0.58355 0.59787 0.61736 0.62606 0.63174 0.63574 0.64353 0.66672 0.68060 0.69236 0.69552 0.71601 0.72671 0.73972 0.76089 0.77183 0.78476 0.79085 0.79817 0.80149 0.81226 0.82554 0.84942 0.85945 0.86673 0.89490 0.91447 0.93701 0.94700 0.97230 0.98969 0.99556 0.99948 1.02807 1.03786 1.05037 1.06534 1.08859 1.11527 1.13145 1.14423 1.17124 1.20023 1.23161 1.24252 1.27953 1.34842 1.37657 1.45079 1.47610 1.57770 1.58766 1.64300 1.72578 1.77024 22.24719 22.39984 22.45249 22.49195 22.49552 22.56555 22.57527 22.61466 22.63271 22.68366 22.71847 22.74372 22.77897 31.55390 41.43228 41.46301 41.50485 41.53428 41.53842 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.269996 -0.414706 -0.382170 -0.216956 -0.252026 0.041008 0.246748 0.449285 -0.075017 -0.535728 0.297064 -0.344243 -0.313214 -0.628941 -0.436805 -0.042485 0.210578 0.125792 -0.528976 0.276044 0.264538 0.270585 0.244063 0.249458 0.284002 0.249804 0.235173 0.233916 0.382004 0.381198 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 O O O O O N C C C C C C C C C C C C C -0.269996 -0.032702 -0.000971 -0.216956 -0.252026 0.041008 0.246748 0.449285 -0.075017 -0.259684 0.297064 -0.079705 -0.042629 -0.135419 -0.152803 -0.042485 0.210578 0.125792 0.189918 0.00000 4.23981689e-01 5.15088289e-01 -3.94041401e-01 2.67516081e+02 -8.28496874e+00 1.84391696e+02 -1.16621703e+01 3.48089322e+00 8.59325145e+01 -7.0849 -0.0015 -0.0012 -0.0012 1.3412 5.8852 22.3882 34.4648 44.6073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3582 34.4628 44.5979 48.5705 95.0532 97.4447 136.4396 150.5190 159.4231 183.4008 206.0643 248.7072 254.6175 311.7411 336.8758 357.9919 402.9217 406.1161 434.4457 477.2512 498.9483 515.1503 528.6892 549.8475 571.6588 604.9632 611.1309 634.1272 643.6446 666.5397 691.5038 752.6454 761.6698 793.4008 813.0456 836.1260 862.5173 876.7078 893.5862 907.2858 922.5943 948.8264 962.5546 990.6277 1047.8758 1057.8879 1087.7949 1114.1221 1129.1408 1149.8792 1159.9279 1178.5256 1201.5590 1249.2714 1271.2188 1281.1810 1292.0020 1304.6011 1337.2659 1368.5582 1403.4750 1409.5818 1439.6098 1454.3675 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