Gaussian 09 GINC-KIMIK2023 CBGUSER 000257672 EM64L-G09RevD.01 22-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 173.55539999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22611.inp" -scrdir="/scratch/" chk=000257672.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 000257672 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 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 10 11 24 5 6 10 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 12 25 26 27 28 1.7948 1.2197 1.4041 1.4771 1.0161 1.5401 1.5413 1.5286 1.1178 1.533 1.1101 1.1062 1.5346 1.1054 1.109 1.535 1.1066 1.1068 1.5351 1.1069 1.1064 1.1057 1.1074 1.5273 1.122 1.1144 1.1056 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 5 5 5 6 6 10 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 3 3 3 12 12 25 1 1 1 11 11 27 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 24 24 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 4 4 12 25 26 25 26 26 11 27 28 27 28 28 120.2921 121.7024 115.8174 110.9382 109.3741 108.3487 108.9946 109.0673 110.1101 110.9473 109.4435 109.9802 110.3983 110.4114 105.5193 110.6524 110.5038 109.6165 110.0428 109.6302 106.2981 111.3835 109.6188 109.987 109.885 109.8341 105.9895 111.2426 109.9678 109.6851 109.8242 109.9346 106.0543 111.2495 109.9996 109.6573 109.9779 109.7173 106.1079 120.0667 125.0139 114.8881 111.8568 109.0293 108.6617 109.2628 110.7418 107.1612 109.0602 107.6887 107.5383 111.8025 112.1231 108.4444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 11 11 24 24 10 10 10 24 24 24 6 6 6 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 4 2 4 12 25 26 12 25 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 3 2 3 2 3 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 27 28 1 27 28 1 27 28 -7.0074 174.9266 -169.4944 12.4396 -96.2966 24.6573 141.1397 67.1799 -171.8662 -55.3838 56.1497 -65.9178 178.5979 176.412 54.3445 -61.1398 -63.5473 174.3852 58.9009 -56.4388 -178.5784 64.5906 -176.9264 60.9341 -55.8969 62.8278 -59.3117 -176.1427 -24.817 153.1393 96.6273 -85.4163 -143.7716 34.1847 -55.5021 -177.3298 66.5135 66.007 -55.8207 -171.9774 -177.6996 60.4727 -55.684 56.176 -65.7194 178.018 178.5852 56.6899 -59.5727 -64.8453 173.2593 56.9967 55.2366 177.3529 -66.3174 176.9098 -60.9739 55.3558 -66.8675 55.2489 171.5786 -55.6156 -177.7445 65.9034 66.3632 -55.7658 -172.1179 -177.3124 60.5586 -55.7935 -63.2384 177.7855 55.749 175.9433 56.9672 -65.0694 58.1316 -60.8444 177.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5434 LenP2D= 18137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.72D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00415 0.00449 0.00482 0.00510 0.00577 0.00999 0.01790 0.01844 0.01917 0.03654 0.03886 0.03893 0.04140 0.04192 0.04272 0.04616 0.04789 0.04819 0.04891 0.05282 0.05465 0.05488 0.05586 0.05873 0.05983 0.06445 0.08039 0.08048 0.08091 0.08108 0.08181 0.08379 0.08460 0.09513 0.11877 0.12058 0.12927 0.13865 0.15021 0.15772 0.15995 0.16195 0.17315 0.20111 0.21162 0.22002 0.22424 0.22799 0.24905 0.27013 0.27345 0.27670 0.27855 0.28856 0.28928 0.29196 0.30336 0.30573 0.31745 0.32166 0.32592 0.32624 0.32802 0.32877 0.32899 0.32949 0.32965 0.33013 0.33036 0.33064 0.33073 0.33205 0.34000 0.36534 0.44618 0.45716 0.77030 RFO step: Lambda=-1.44872058D-07. 1 2 3 0.00144019 0.00000191 0.00000000 0.00000288 0.00000263 0.00000263 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.59968 2.40195 2.62755 2.76784 1.93123 2.93652 2.94308 2.89583 2.10078 2.92277 2.09195 2.09303 2.92221 2.09344 2.09282 2.92415 2.09234 2.09817 2.92295 2.09791 2.09239 2.09243 2.09637 2.88691 2.09334 2.09062 2.07881 2.07751 2.13226 2.08964 2.05910 1.92731 1.92603 1.89458 1.90971 1.89162 1.91418 1.94590 1.88460 1.91730 1.92261 1.92495 1.86639 1.94604 1.91884 1.88399 1.92479 1.91895 1.86923 1.94634 1.91270 1.91118 1.92426 1.90509 1.86232 1.94309 1.91103 1.91358 1.90683 1.92457 1.86298 1.93877 1.92286 1.90533 1.92399 1.90497 1.86632 2.12533 2.13700 2.02079 1.97141 1.85285 1.93124 1.89907 1.91711 1.88921 1.92150 1.83177 1.83510 1.95784 1.96439 1.94435 -0.03502 3.09438 -3.10408 0.02532 -1.99867 0.08107 2.12709 1.07160 -3.13184 -1.08582 0.96331 -1.15100 3.10268 3.07693 0.96262 -1.06688 -1.10807 3.06080 1.03129 -0.96676 -3.10710 1.14270 -3.09006 1.05278 -0.98060 1.10642 -1.03392 -3.06730 -0.97615 2.17772 1.14792 -1.98139 -3.06251 0.09137 -0.96987 -3.10546 1.14051 1.12213 -1.01346 -3.05067 -3.10484 1.04275 -0.99446 0.97408 -1.13627 3.10850 3.11101 1.00066 -1.03776 -1.11482 3.05801 1.01960 0.96434 3.10151 -1.13718 3.09328 -1.05275 0.99175 -1.14960 0.98757 3.03206 -0.96587 -3.10238 1.13587 1.14694 -0.98957 -3.03450 -3.09393 1.05274 -0.99219 -1.10480 -3.13767 0.93625 3.12559 1.09272 -1.11655 1.06040 -0.97247 3.10145 -0.00012 0.00009 -0.00005 -0.00002 -0.00002 -0.00001 -0.00008 -0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00076 0.00004 -0.00009 0.00002 -0.00001 0.00002 -0.00018 0.00004 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00009 0.00003 0.00000 -0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00010 0.00009 0.00007 0.00002 0.00000 -0.00013 0.00004 0.00009 0.00012 -0.00021 -0.00006 0.00036 -0.00005 -0.00017 0.00000 -0.00004 0.00004 -0.00011 0.00007 0.00003 0.00011 -0.00009 0.00025 -0.00012 0.00005 -0.00021 -0.00003 -0.00007 0.00008 0.00006 0.00014 -0.00018 0.00007 0.00004 -0.00007 -0.00014 0.00009 0.00001 -0.00008 0.00003 -0.00006 0.00002 0.00010 -0.00001 -0.00017 -0.00002 0.00018 0.00000 -0.00008 0.00005 0.00024 -0.00011 -0.00010 -0.00016 0.00020 0.00032 -0.00017 -0.00003 -0.00012 0.00059 0.00074 -0.00012 0.00002 -0.00178 -0.00153 -0.00167 -0.00110 -0.00086 -0.00099 -0.00023 -0.00007 -0.00011 0.00016 0.00032 0.00028 -0.00021 -0.00005 -0.00009 0.00042 0.00056 0.00071 0.00037 0.00051 0.00066 0.00039 0.00053 0.00068 0.00044 0.00029 0.00069 0.00054 0.00074 0.00059 -0.00011 -0.00011 0.00010 -0.00023 -0.00023 -0.00002 -0.00021 -0.00021 0.00000 -0.00026 -0.00016 -0.00016 -0.00038 -0.00028 -0.00028 -0.00068 -0.00058 -0.00058 0.00025 0.00025 0.00022 0.00018 0.00017 0.00014 0.00008 0.00007 0.00004 -0.00005 -0.00005 -0.00011 -0.00005 -0.00005 -0.00011 -0.00007 -0.00007 -0.00013 -0.00052 -0.00056 -0.00025 -0.00059 -0.00062 -0.00031 -0.00055 -0.00058 -0.00027 -0.00013 0.00019 -0.00007 -0.00006 0.00000 0.00001 -0.00019 -0.00013 0.00007 -0.00002 -0.00001 -0.00003 -0.00007 0.00005 0.00003 0.00004 0.00002 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00012 0.00009 -0.00007 0.00006 -0.00008 0.00004 0.00006 -0.00008 0.00000 0.00000 0.00013 -0.00001 -0.00001 -0.00004 -0.00008 -0.00014 0.00013 0.00004 0.00006 -0.00015 0.00006 -0.00005 0.00002 -0.00009 0.00014 -0.00001 -0.00001 -0.00004 0.00008 -0.00013 0.00007 -0.00001 0.00003 -0.00005 0.00007 0.00003 -0.00009 0.00005 -0.00001 0.00019 -0.00011 -0.00008 -0.00026 0.00001 0.00006 0.00028 -0.00006 -0.00001 0.00003 0.00007 -0.00007 -0.00005 -0.00005 0.00009 0.00026 -0.00010 -0.00205 -0.00241 -0.00296 -0.00276 -0.00273 -0.00069 -0.00049 -0.00046 -0.00001 -0.00008 -0.00006 0.00006 -0.00002 0.00000 0.00003 -0.00005 -0.00003 -0.00016 -0.00023 -0.00040 -0.00014 -0.00021 -0.00038 -0.00012 -0.00019 -0.00037 0.00087 0.00123 0.00094 0.00130 0.00088 0.00124 0.00014 -0.00002 0.00004 0.00030 0.00014 0.00019 0.00018 0.00002 0.00007 0.00030 0.00018 0.00017 0.00041 0.00030 0.00029 0.00043 0.00032 0.00031 0.00003 -0.00007 -0.00002 0.00012 0.00002 0.00006 0.00018 0.00008 0.00012 -0.00027 -0.00027 -0.00023 -0.00015 -0.00015 -0.00011 -0.00007 -0.00007 -0.00004 0.00052 0.00045 0.00042 0.00048 0.00041 0.00038 0.00036 0.00029 0.00026 -0.00089 0.00023 -0.00015 -0.00004 -0.00001 0.00003 -0.00037 -0.00009 0.00013 -0.00002 0.00002 -0.00006 -0.00006 0.00005 -0.00001 -0.00006 0.00005 0.00001 -0.00009 0.00000 -0.00003 -0.00003 -0.00001 0.00005 0.00006 0.00010 -0.00002 0.00001 0.00000 0.00014 0.00004 0.00018 -0.00029 -0.00002 0.00042 -0.00013 -0.00017 -0.00001 0.00009 0.00004 -0.00012 0.00003 -0.00004 -0.00003 0.00004 0.00030 -0.00006 -0.00011 -0.00015 -0.00008 -0.00005 -0.00001 0.00019 0.00013 -0.00019 0.00003 0.00012 -0.00020 -0.00007 0.00008 0.00005 -0.00014 0.00011 -0.00003 -0.00006 0.00015 -0.00002 0.00003 -0.00013 0.00010 -0.00025 -0.00006 0.00010 0.00051 -0.00018 -0.00010 -0.00014 0.00026 0.00025 -0.00022 -0.00007 -0.00003 0.00084 0.00063 -0.00217 -0.00238 -0.00474 -0.00430 -0.00441 -0.00178 -0.00134 -0.00145 -0.00024 -0.00015 -0.00017 0.00022 0.00031 0.00028 -0.00018 -0.00009 -0.00011 0.00026 0.00033 0.00031 0.00024 0.00030 0.00028 0.00027 0.00033 0.00032 0.00131 0.00152 0.00162 0.00184 0.00162 0.00183 0.00003 -0.00012 0.00014 0.00007 -0.00009 0.00017 -0.00003 -0.00019 0.00007 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00025 -0.00026 -0.00027 0.00028 0.00018 0.00019 0.00029 0.00019 0.00021 0.00025 0.00015 0.00017 -0.00032 -0.00032 -0.00035 -0.00020 -0.00020 -0.00023 -0.00014 -0.00014 -0.00016 0.00000 -0.00011 0.00017 -0.00011 -0.00021 0.00007 -0.00018 -0.00029 -0.00001 3.59880 2.40218 2.62739 2.76780 1.93121 2.93654 2.94271 2.89573 2.10091 2.92276 2.09197 2.09297 2.92215 2.09349 2.09281 2.92409 2.09239 2.09818 2.92285 2.09791 2.09236 2.09241 2.09636 2.88696 2.09340 2.09072 2.07879 2.07751 2.13227 2.08977 2.05914 1.92749 1.92574 1.89456 1.91013 1.89150 1.91401 1.94589 1.88469 1.91734 1.92250 1.92498 1.86635 1.94601 1.91889 1.88428 1.92473 1.91884 1.86908 1.94627 1.91264 1.91118 1.92445 1.90522 1.86213 1.94312 1.91114 1.91338 1.90676 1.92464 1.86303 1.93864 1.92297 1.90530 1.92392 1.90512 1.86630 2.12535 2.13687 2.02089 1.97116 1.85278 1.93134 1.89958 1.91693 1.88911 1.92136 1.83203 1.83535 1.95762 1.96432 1.94432 -0.03418 3.09501 -3.10625 0.02294 -2.00342 0.07677 2.12269 1.06982 -3.13318 -1.08726 0.96307 -1.15115 3.10251 3.07715 0.96293 -1.06660 -1.10825 3.06071 1.03118 -0.96650 -3.10678 1.14301 -3.08983 1.05308 -0.98032 1.10669 -1.03359 -3.06698 -0.97485 2.17924 1.14954 -1.97955 -3.06089 0.09320 -0.96984 -3.10559 1.14065 1.12220 -1.01355 -3.05049 -3.10488 1.04256 -0.99439 0.97412 -1.13625 3.10851 3.11104 1.00068 -1.03775 -1.11507 3.05775 1.01933 0.96462 3.10169 -1.13699 3.09357 -1.05255 0.99196 -1.14935 0.98772 3.03223 -0.96620 -3.10270 1.13552 1.14674 -0.98977 -3.03473 -3.09407 1.05261 -0.99235 -1.10480 -3.13778 0.93643 3.12548 1.09251 -1.11648 1.06022 -0.97276 3.10144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.006390 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.558876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 10 11 24 5 6 10 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 12 25 26 27 28 1.9049 1.2711 1.3904 1.4647 1.022 1.5539 1.5574 1.5324 1.1117 1.5467 1.107 1.1076 1.5464 1.1078 1.1075 1.5474 1.1072 1.1103 1.5468 1.1102 1.1072 1.1073 1.1094 1.5277 1.1077 1.1063 1.1001 1.0994 -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 = -0.0001|-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 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 10 10 11 5 5 5 6 6 10 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 3 3 3 12 12 25 1 1 1 11 11 27 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 24 24 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 4 4 12 25 26 25 26 26 11 27 28 27 28 28 122.1696 119.7273 117.9777 110.4266 110.3534 108.5515 109.4185 108.3821 109.6744 111.4917 107.9796 109.8531 110.1577 110.2915 106.9361 111.4998 109.9416 107.9445 110.2823 109.9477 107.0988 111.5172 109.5894 109.5028 110.2518 109.1537 106.7032 111.3308 109.4938 109.6401 109.2533 110.2695 106.7408 111.0835 110.1718 109.1675 110.2364 109.1467 106.9322 121.7722 122.4413 115.7826 112.9535 106.1602 110.6516 108.8085 109.8421 108.2438 110.0937 104.9527 105.1437 112.1762 112.551 111.4031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 24 24 10 10 10 24 24 24 6 6 6 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 4 2 4 12 25 26 12 25 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 3 2 3 2 3 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 27 28 1 27 28 1 27 -2.0064 177.2949 -177.8507 1.4505 -114.5155 4.645 121.8734 61.3983 -179.4412 -62.2128 55.1936 -65.9476 177.7704 176.2952 55.154 -61.128 -63.488 175.3708 59.0888 -55.3914 -178.0239 65.4718 -177.0476 60.3199 -56.1843 63.3933 -59.2392 -175.7435 -55.9294 124.7744 65.7708 -113.5253 -175.4689 5.235 -55.5696 -177.93 65.3467 64.2935 -58.067 -174.7903 -177.8945 59.7451 -56.9782 55.8109 -65.1035 178.1038 178.2478 57.3334 -59.4593 -63.8742 175.2113 58.4186 55.2528 177.7033 -65.1559 177.2316 -60.3179 56.8229 -65.867 56.5834 173.7243 -55.3405 -177.7536 65.0804 65.7147 -56.6983 -173.8643 -177.2692 60.3178 -56.8482 -63.3003 -179.7751 53.6434 179.083 62.6082 -63.9734 60.7564 -55.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.55539999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.874393 0.000000 3.123533 2.274878 0.000000 5.102738 2.442108 2.472749 0.000000 6.555723 2.824582 3.735512 1.540140 0.000000 4.990687 3.303244 3.212473 1.541307 2.538559 0.000000 7.581371 4.322188 4.967675 2.531846 1.532986 2.964837 0.000000 6.277715 4.649810 4.585218 2.529669 2.963077 1.534634 2.533926 0.000000 7.505851 4.866508 5.372767 2.961432 2.534246 2.533484 1.535044 1.535052 0.000000 4.263591 1.219713 1.404055 1.528605 2.504125 2.499189 3.871132 3.866951 4.348181 0.000000 2.710088 2.772583 1.477116 3.856232 4.972150 4.492919 6.319808 5.949091 6.727827 2.499097 0.000000 1.794830 3.590985 2.488861 4.626153 5.853875 4.786530 7.119649 6.272656 7.227637 3.382368 1.527335 0.000000 5.166877 3.258510 2.604084 1.117786 2.169185 2.179612 2.788554 2.789980 3.348864 2.181980 4.068409 4.966183 0.000000 6.772383 2.572384 4.078650 2.177773 1.110130 2.827055 2.183747 3.396434 2.839841 2.693736 5.119336 5.860628 3.089773 0.000000 6.914027 2.937740 3.873964 2.181751 1.106210 3.498704 2.180963 3.967593 3.496031 2.755859 5.000763 6.107195 2.493980 1.764438 0.000000 4.117492 3.699600 2.974521 2.188872 3.501972 1.105422 3.971548 2.177121 3.492192 2.755484 4.161673 4.234620 2.516443 3.832058 4.344812 0.000000 5.210288 3.125588 3.598525 2.180158 2.818172 1.108960 3.377681 2.174479 2.817048 2.701999 4.651979 4.760112 3.098745 2.653599 3.824472 1.771947 0.000000 8.576455 4.900800 5.859355 3.489770 2.171130 3.962378 1.106607 3.491852 2.176351 4.668338 7.138625 7.984787 3.799767 2.490265 2.518303 5.012892 4.191700 0.000000 7.717004 4.879912 5.113805 2.831844 2.176011 3.405673 1.106824 2.836593 2.175860 4.237342 6.529604 7.427882 2.630868 3.096759 2.493509 4.238826 4.082984 1.767603 0.000000 6.347458 5.182566 4.711034 2.821609 3.393972 2.177234 2.832217 1.106852 2.175762 4.225324 6.140772 6.560436 2.623332 4.090500 4.221815 2.494978 3.090866 3.840802 2.687054 0.000000 6.536478 5.393393 5.302777 3.489394 3.964415 2.173308 3.492265 1.106450 2.176876 4.665975 6.575298 6.665779 3.801800 4.218426 5.012623 2.508907 2.487736 4.329283 3.842556 1.768253 0.000000 8.405630 5.958315 6.363856 3.960393 3.491680 3.491623 2.177134 2.176863 1.105693 5.403817 7.754864 8.249270 4.161152 3.847364 4.334200 4.330490 3.824982 2.521009 2.483684 2.486452 2.518646 0.000000 7.755926 4.825997 5.700383 3.395731 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74381 1.22407 0.97351 1.01258 1.07868 0.92352 1.80272 1.78816 1.79785 0.22762 0.22845 0.22785 0.91973 0.73853 0.85973 0.97085 0.65044 0.86161 1.13241 0.85928 0.96891 0.83328 1.31069 1.05070 1.05891 0.43762 0.27977 0.29434 1.15920 0.83112 0.82532 0.71987 0.94310 1.06168 1.09644 0.09146 0.30372 0.34142 1.17428 0.81405 0.72245 0.59655 0.86530 0.87775 0.89749 0.04925 0.02957 0.14411 1.17427 0.81423 0.72172 0.63095 0.85315 0.88742 0.92716 0.05552 0.14424 0.23270 1.17429 0.81419 0.72318 0.63018 0.88962 0.87063 0.90253 0.13484 0.11887 0.18648 1.17428 0.81424 0.72259 0.61635 0.88418 0.88133 0.89946 0.12554 0.10871 0.17932 1.17428 0.81425 0.72371 0.61659 0.85729 0.89334 0.91246 0.05228 0.15459 0.19712 1.17428 0.81428 0.72388 0.61284 0.89281 0.86850 0.90164 0.14319 0.07857 0.18126 1.17453 0.81392 0.79052 0.25958 0.90201 0.80450 0.78548 0.06989 0.10283 0.09790 1.17431 0.81432 0.72963 0.61601 0.79198 0.91784 0.92355 0.05526 0.15119 0.18741 1.17438 0.81413 0.73497 0.75141 0.96581 0.76314 0.89823 0.26360 0.07586 0.14921 0.51106 0.26786 0.50898 0.26183 0.51492 0.27414 0.51673 0.27798 0.51184 0.27025 0.51536 0.28184 0.51526 0.29079 0.51473 0.29100 0.51536 0.28062 0.51620 0.28327 0.51389 0.28852 0.49640 0.20111 0.49770 0.24410 0.50832 0.24892 0.50863 0.22509 0.50655 0.20829 -0.1268 0.9897 -1.1571 1.5278 -76.0250 -87.6849 -79.4106 -5.7653 1.2445 2.6204 5.0152 -6.6447 1.6295 -5.7653 1.2445 2.6204 -59.6162 -33.2336 16.5423 -35.8786 -45.5563 17.7091 -20.5468 -7.1574 -0.5179 2.6650 -3622.6333 -809.4047 -231.0870 -258.1295 92.8326 -134.6407 15.0468 41.7376 5.4966 -776.2509 -634.7612 -175.2064 5.5424 7.1251 -37.7417 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 0 173.55539999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.266736 0.000000 3.229839 2.325950 0.000000 5.326976 2.460398 2.476919 0.000000 6.657629 3.018398 3.597328 1.553937 0.000000 5.908705 3.078780 3.498850 1.557412 2.555296 0.000000 7.716161 4.460502 4.891658 2.562804 1.546666 2.983448 0.000000 7.079133 4.502889 4.819034 2.565555 2.986775 1.546366 2.551248 0.000000 8.121809 4.829969 5.476393 3.001757 2.557781 2.554170 1.547395 1.546756 0.000000 4.515480 1.271056 1.390437 1.532406 2.533662 2.522045 3.911949 3.904859 4.394220 0.000000 2.821681 2.844287 1.464678 3.860870 4.867839 4.749038 6.261058 6.168565 6.839437 2.499443 0.000000 1.904870 3.897429 2.494862 4.763379 6.015809 5.305360 7.294624 6.720676 7.654131 3.547167 1.527687 0.000000 4.936245 3.344493 2.522005 1.111686 2.179401 2.180218 2.819535 2.819164 3.386125 2.175132 3.986300 4.782386 0.000000 7.159098 2.693382 3.982339 2.168454 1.107013 2.817054 2.190366 3.393452 2.843059 2.709688 5.063923 6.239325 3.080779 0.000000 6.612629 3.314273 3.571699 2.193278 1.107581 3.517489 2.192504 3.992521 3.518817 2.787606 4.741923 6.042394 2.506708 1.779482 0.000000 5.258734 3.404559 3.399198 2.197641 3.517756 1.107801 3.991364 2.192287 3.516203 2.767550 4.529402 4.770661 2.509696 3.822886 4.362194 0.000000 6.454843 2.766598 3.895980 2.171367 2.813370 1.107475 3.383201 2.187755 2.832492 2.702378 4.952468 5.544552 3.082009 2.621794 3.821084 1.781901 0.000000 8.659864 5.091619 5.727214 3.518444 2.183215 3.985633 1.107218 3.513153 2.192367 4.709787 7.027833 8.169793 3.827404 2.511661 2.524780 5.036686 4.204626 0.000000 7.527815 5.053258 4.980206 2.847274 2.184393 3.403617 1.110302 2.834904 2.180508 4.263606 6.405513 7.381666 2.651104 3.102610 2.507232 4.235335 4.072853 1.779148 0.000000 6.838861 5.089768 4.902381 2.847175 3.403828 2.183912 2.834892 1.110167 2.181140 4.253862 6.307717 6.784866 2.647776 4.078971 4.232076 2.508977 3.100931 3.845654 2.666942 0.000000 7.674091 5.155315 5.621069 3.521996 3.989910 2.183626 3.513466 1.107247 2.192051 4.699908 6.886748 7.280512 3.826811 4.217386 5.038991 2.523419 2.511448 4.357624 3.845252 1.779496 0.000000 8.976608 5.934716 6.465533 4.005277 3.517350 3.515137 2.191379 2.191644 1.107267 5.452865 7.862265 8.640987 4.208502 3.854560 4.359453 4.358883 3.845343 2.537244 2.497963 2.500590 2.537922 0.000000 8.608803 4.711203 5.813484 3.413279 2.836624 2.831480 2.179981 2.179152 1.109351 4.571555 7.065335 7.909391 4.070771 2.672983 3.845213 3.839403 2.659148 2.500452 3.092371 3.092597 2.499990 1.781064 0.000000 2.906381 3.233980 1.021961 2.610738 3.801283 3.640163 4.879505 4.753719 5.494562 2.094508 2.143386 2.833524 2.203810 4.425483 3.734676 3.449673 4.288329 5.777122 4.741906 4.603127 5.594982 6.383882 6.013070 0.000000 3.807741 2.325696 2.067739 4.038076 4.873182 4.829618 6.354626 6.321308 6.880884 2.517471 1.107748 2.156883 4.441810 4.822260 4.803385 4.724669 4.782770 7.036088 6.680617 6.644346 6.984807 7.955572 6.932498 2.990057 0.000000 3.000959 3.614902 2.124188 4.500455 5.318368 5.595123 6.713362 6.933270 7.485021 3.237064 1.106310 2.169121 4.489784 5.582137 4.964408 5.457281 5.858676 7.399312 6.767582 6.992267 7.737913 8.480038 7.764466 2.542439 1.793975 0.000000 2.433107 4.612961 3.453298 5.776115 6.950796 6.325795 8.290404 7.773758 8.676446 4.461605 2.193768 1.100057 5.841112 7.093580 6.916388 5.800200 6.471848 9.122791 8.409985 7.873945 8.309617 9.684314 8.874160 3.845912 2.538629 2.510284 0.000000 2.435425 3.770949 2.753045 4.602742 5.966461 4.820142 7.164352 6.242922 7.301886 3.495339 2.197869 1.099368 4.724207 6.126834 6.192530 4.149492 4.990795 8.092316 7.319939 6.373813 6.662233 8.278610 7.503262 3.125305 2.552605 3.103216 1.816975 0.000000 1.6273766 0.3106985 0.2898490 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5386 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.86D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -941.596250639287 -941.573966780075 0.022283859212 -941.795032748494 -0.221065968420 -941.736077903706 0.058954844788 -941.875714183378 -0.139636279672 -941.885691324478 -0.009977141099 -941.885819444585 -0.000128120107 -941.885844393676 -0.000024949091 -941.885845238677 -0.000000845001 -941.885943651691 -0.000098413014 -941.885943844212 -0.000000192521 -941.885943765845 0.000000078367 -941.885943874018 -0.000000108173 -941.885943880880 -0.000000006862 -941.885943881058 -0.000000000178 -941.885943881089 -0.000000000031 -941.885943881071 0.000000000018 -941.885943881 17 9.384968609453e+02 -3.844991425193e+03 1.149828418117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98909245e-02 3.89365910e-01 -4.55221012e-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 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006032189 0.034485432 -0.015278151 0.002614919 -0.048429102 0.049684404 0.006696617 -0.006669179 0.007057598 0.001782466 -0.006016420 -0.001677874 -0.000847363 -0.005449923 0.001290313 0.001684340 0.006507805 0.001789978 -0.006196389 -0.004977686 -0.000004698 -0.001671458 0.007691803 0.003213551 -0.006724133 0.002588355 0.000332713 0.004534719 0.042347839 -0.052857104 -0.003229304 -0.011830504 -0.003607012 0.000862982 -0.026636098 0.021118592 0.002008654 0.000075393 0.004745897 0.000677575 0.002246175 -0.001828348 0.000551019 -0.000053715 -0.000824639 0.001507958 0.001222741 -0.000641498 -0.000661670 -0.001558527 -0.000424398 -0.000600594 -0.000546716 0.000178332 0.000573324 0.001489917 -0.001939106 0.000259370 -0.000886809 -0.002245015 0.000019377 0.000874670 0.000578883 -0.001194045 0.000747468 -0.000417268 0.001388180 -0.000661352 0.001200947 -0.004294342 0.003140888 -0.004170984 -0.003469368 0.010342820 -0.003916827 -0.000920993 0.002134646 0.005136897 -0.001843587 0.000064168 -0.002018277 0.000459556 -0.002244088 -0.004476906 0.052857104 0.012423426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.895655524004 -941.895722043119 -0.000066519115 -941.895721627062 0.000000416057 -941.896177179305 -0.000455552242 -941.896176815575 0.000000363730 -941.896177488012 -0.000000672438 -941.896177955992 -0.000000467980 -941.896177960515 -0.000000004523 -941.896177960965 -0.000000000450 -941.896177961006 -0.000000000041 -941.896177961021 -0.000000000015 -941.896177961 11 9.380951292344e+02 -3.809778995764e+03 1.132463870802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694711 -18.729659 -14.030119 -9.996908 -9.967195 -9.950707 -9.911683 -9.892676 -9.890536 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22405 0.97385 1.01270 1.07904 0.93163 1.80216 1.79694 1.78834 0.22792 0.22837 0.22891 0.90949 0.84277 0.73495 0.98278 0.88094 0.69459 1.13251 0.85920 0.97193 0.85282 1.29716 1.04419 1.03916 0.46231 0.34622 0.27106 1.15918 0.83116 0.82636 0.70448 0.95754 1.11597 1.03482 0.10578 0.39359 0.23605 1.17431 0.81406 0.72329 0.60434 0.86293 0.87348 0.89017 0.05757 0.05249 0.11495 1.17430 0.81423 0.72273 0.63652 0.84965 0.87675 0.92972 0.06631 0.14006 0.22307 1.17430 0.81422 0.72316 0.63613 0.88036 0.88166 0.89151 0.11596 0.14793 0.16449 1.17430 0.81426 0.72302 0.62296 0.87583 0.88889 0.88827 0.11269 0.13192 0.15995 1.17430 0.81425 0.72325 0.62292 0.85594 0.88483 0.91235 0.06087 0.14814 0.19419 1.17430 0.81429 0.72353 0.62202 0.88863 0.86899 0.89499 0.14362 0.09319 0.16384 1.17459 0.81394 0.79067 0.27097 0.88725 0.76593 0.81130 0.08078 0.13207 0.06130 1.17427 0.81432 0.73183 0.60351 0.78913 0.89344 0.97013 0.02179 0.09158 0.23681 1.17450 0.81409 0.73805 0.76177 0.95099 0.86515 0.75819 0.20958 0.15627 0.12795 0.51626 0.28999 0.51017 0.25920 0.51510 0.28271 0.51534 0.28412 0.51058 0.26215 0.51459 0.28322 0.51373 0.29733 0.51363 0.29696 0.51458 0.28282 0.51525 0.28512 0.51299 0.29105 0.49199 0.19981 0.49986 0.23460 0.51088 0.24479 0.50939 0.22326 0.50889 0.21159 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 Cl O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.083262 -0.276557 -0.364926 -0.167601 -0.433334 -0.429719 -0.392086 -0.391043 -0.387399 0.211210 -0.326813 -0.556536 0.193752 0.230633 0.202184 0.200545 0.227273 0.202185 0.188943 0.189409 0.202600 0.199631 0.195969 0.308193 0.265545 0.244330 0.267347 0.279526 0.00000 -5.42022812e-02 2.45939884e-01 -4.83822882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1378 0.6251 -1.2298 1.3864 -76.4772 -84.2543 -83.9920 -5.5058 4.9818 5.2618 5.0973 -2.6798 -2.4175 -5.5058 4.9818 5.2618 -79.1216 -25.7611 37.6288 -32.6301 -39.6718 48.4519 -34.5390 -2.9039 11.3416 9.5885 -4018.3327 -625.6335 -448.0164 -175.1419 375.8116 -55.0382 57.5145 224.1647 49.5913 -785.7131 -772.4773 -180.4211 46.4684 78.2580 -17.9967 0 -941.896178 5.415E-9 4.187E-5 3.7897196,-1.9923779,-1.7973417,-4.0934438,3.7038501,3.9120398 C01 [X(C9H16Cl1N1O1)] -0.0542023 0.2459399 -0.4838229 @ -0.000028461 -0.000093710 0.000070857 -0.000005038 -0.000045956 0.000073999 -0.000015697 0.000097517 0.000068899 -0.000017085 0.000051824 0.000134851 0.000021744 0.000006174 -0.000001825 0.000025131 -0.000050812 -0.000056060 0.000005558 0.000037170 0.000040673 -0.000000097 -0.000017422 -0.000022116 0.000029094 0.000019167 0.000027755 -0.000005630 -0.000005444 -0.000187434 -0.000012696 -0.000000264 -0.000016404 0.000025511 0.000088484 -0.000135355 0.000002410 0.000016106 -0.000031687 -0.000013220 -0.000005133 0.000009643 -0.000018888 0.000001505 0.000025875 0.000008628 0.000007248 0.000002520 0.000006167 0.000025171 0.000005328 -0.000008642 -0.000001813 0.000004072 -0.000009504 -0.000011358 0.000012109 -0.000006257 0.000003127 0.000004645 0.000023145 0.000001625 0.000000813 0.000013411 0.000015492 0.000026421 -0.000000470 0.000013843 0.000009529 0.000003610 -0.000046963 -0.000007611 -0.000021462 -0.000041858 0.000010653 0.000001393 -0.000038224 -0.000024360 -0.000008825 -0.000020344 -0.000027693 0.000006173 -0.000005152 -0.000018098 173.55539999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257672 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23401.inp" -scrdir="/scratch/" chk=000257672-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 000257672 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 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000396 0.000098 0.090077 0.032058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.912094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.3238209240 160 364 160 51 51 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 28 28 28 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 0 173.55539999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.266736 0.000000 3.229838 2.325950 0.000000 5.326976 2.460397 2.476919 0.000000 6.657629 3.018397 3.597328 1.553938 0.000000 5.908704 3.078779 3.498850 1.557412 2.555296 0.000000 7.716161 4.460502 4.891659 2.562804 1.546666 2.983448 0.000000 7.079133 4.502888 4.819034 2.565555 2.986776 1.546366 2.551248 0.000000 8.121810 4.829969 5.476394 3.001758 2.557781 2.554171 1.547395 1.546757 0.000000 4.515480 1.271055 1.390438 1.532406 2.533662 2.522045 3.911949 3.904859 4.394221 0.000000 2.821681 2.844288 1.464678 3.860870 4.867839 4.749038 6.261058 6.168565 6.839438 2.499444 0.000000 1.904869 3.897429 2.494862 4.763379 6.015809 5.305360 7.294624 6.720676 7.654131 3.547167 1.527686 0.000000 4.936245 3.344493 2.522006 1.111685 2.179401 2.180219 2.819535 2.819164 3.386125 2.175133 3.986300 4.782386 0.000000 7.159097 2.693382 3.982339 2.168454 1.107012 2.817054 2.190365 3.393452 2.843059 2.709688 5.063923 6.239324 3.080778 0.000000 6.612630 3.314273 3.571699 2.193279 1.107582 3.517490 2.192504 3.992521 3.518817 2.787607 4.741924 6.042394 2.506708 1.779482 0.000000 5.258733 3.404559 3.399199 2.197641 3.517756 1.107801 3.991364 2.192288 3.516204 2.767550 4.529402 4.770661 2.509697 3.822886 4.362195 0.000000 6.454843 2.766598 3.895980 2.171367 2.813370 1.107475 3.383202 2.187755 2.832493 2.702378 4.952468 5.544552 3.082009 2.621794 3.821085 1.781901 0.000000 8.659864 5.091618 5.727214 3.518444 2.183216 3.985633 1.107218 3.513153 2.192367 4.709787 7.027833 8.169793 3.827403 2.511661 2.524780 5.036686 4.204626 0.000000 7.527815 5.053258 4.980206 2.847274 2.184393 3.403618 1.110302 2.834904 2.180508 4.263606 6.405513 7.381666 2.651103 3.102609 2.507232 4.235335 4.072854 1.779148 0.000000 6.838861 5.089768 4.902381 2.847175 3.403828 2.183912 2.834892 1.110167 2.181141 4.253862 6.307716 6.784865 2.647776 4.078971 4.232076 2.508977 3.100931 3.845655 2.666943 0.000000 7.674091 5.155314 5.621069 3.521995 3.989909 2.183625 3.513466 1.107246 2.192051 4.699907 6.886747 7.280511 3.826810 4.217385 5.038990 2.523419 2.511448 4.357624 3.845251 1.779496 0.000000 8.976608 5.934716 6.465534 4.005277 3.517350 3.515138 2.191378 2.191644 1.107267 5.452865 7.862266 8.640988 4.208501 3.854560 4.359453 4.358884 3.845344 2.537243 2.497963 2.500591 2.537922 0.000000 8.608803 4.711203 5.813484 3.413279 2.836623 2.831480 2.179981 2.179152 1.109350 4.571554 7.065335 7.909390 4.070771 2.672983 3.845212 3.839403 2.659148 2.500451 3.092370 3.092598 2.499989 1.781064 0.000000 2.906381 3.233980 1.021961 2.610738 3.801282 3.640163 4.879505 4.753719 5.494562 2.094508 2.143387 2.833524 2.203810 4.425482 3.734676 3.449673 4.288329 5.777121 4.741906 4.603126 5.594982 6.383881 6.013070 0.000000 3.807741 2.325697 2.067739 4.038076 4.873182 4.829618 6.354626 6.321308 6.880884 2.517471 1.107748 2.156883 4.441811 4.822260 4.803385 4.724669 4.782770 7.036088 6.680617 6.644346 6.984807 7.955573 6.932498 2.990058 0.000000 3.000959 3.614902 2.124188 4.500455 5.318368 5.595123 6.713363 6.933271 7.485022 3.237064 1.106311 2.169120 4.489784 5.582137 4.964409 5.457281 5.858676 7.399313 6.767582 6.992267 7.737913 8.480039 7.764466 2.542440 1.793975 0.000000 2.433106 4.612961 3.453298 5.776115 6.950796 6.325795 8.290405 7.773758 8.676447 4.461605 2.193767 1.100058 5.841113 7.093580 6.916388 5.800200 6.471848 9.122791 8.409985 7.873945 8.309617 9.684314 8.874161 3.845913 2.538630 2.510284 0.000000 2.435424 3.770949 2.753045 4.602741 5.966460 4.820141 7.164352 6.242921 7.301886 3.495339 2.197869 1.099369 4.724207 6.126833 6.192530 4.149491 4.990795 8.092316 7.319938 6.373812 6.662233 8.278610 7.503262 3.125305 2.552605 3.103216 1.816976 0.000000 C9H16ClNO 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 0 173.55539999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:28ClO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s3s4;s3;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6273768 0.3106985 0.2898490 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= 5886 NPrTT= 28740 LenC2= 5386 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.86D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -941.607383208941 -941.429289378723 0.178093830218 -941.736084497042 -0.306795118319 -941.767899972462 -0.031815475421 -941.882449867929 -0.114549895467 -941.894659216281 -0.012209348352 -941.895911732270 -0.001252515989 -941.896014123206 -0.000102390936 -941.896018208508 -0.000004085302 -941.896107562561 -0.000089354053 -941.896107741740 -0.000000179179 -941.896107666943 0.000000074797 -941.896107772893 -0.000000105950 -941.896107784853 -0.000000011960 -941.896107785168 -0.000000000315 -941.896107785173 -0.000000000005 -941.896107785 16 9.380954538128e+02 -3.809779555308e+03 1.132464172786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.39D-15 1.15D-09 XBig12= 1.18D+02 4.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.39D-15 1.15D-09 XBig12= 1.19D+01 8.88D-01. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 4.35D-02 2.36D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 1.07D-05 2.81D-04. 42 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 4.76D-10 2.13D-06. 3 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 2.98D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.154 1.681 105.797 3.074 6.366 95.465 183.016 15.990 188.701 17.105 35.159 169.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.700S 2018-02-22T21:52:53.000+01:00 -100.69472 -18.72964 -14.03010 -9.99689 -9.96720 -9.95070 -9.91167 -9.89267 -9.89053 -9.89016 -9.88966 -9.88794 -9.17339 -6.99887 -6.98585 -6.98535 -0.94320 -0.84915 -0.77358 -0.75341 -0.69370 -0.66843 -0.66647 -0.59182 -0.55221 -0.54557 -0.53259 -0.49357 -0.46701 -0.44037 -0.41802 -0.41229 -0.40091 -0.38951 -0.38554 -0.37678 -0.35814 -0.35392 -0.33516 -0.33175 -0.33068 -0.30893 -0.30057 -0.29653 -0.27399 -0.26792 -0.26404 -0.26076 -0.25751 -0.22009 -0.20042 -0.03878 -0.02204 0.05816 0.08965 0.09241 0.09708 0.10387 0.10752 0.11459 0.12997 0.13181 0.13259 0.14282 0.14986 0.16538 0.17081 0.17604 0.18447 0.18834 0.19512 0.19806 0.20282 0.21108 0.21204 0.21818 0.22112 0.23252 0.24247 0.26090 0.27587 0.28066 0.29449 0.29831 0.31196 0.31282 0.32329 0.33334 0.35049 0.36519 0.36911 0.37271 0.39113 0.40236 0.40971 0.43810 0.45709 0.46005 0.47535 0.48525 0.49402 0.49914 0.51512 0.53159 0.57110 0.59325 0.62725 0.64963 0.69411 0.70345 0.71357 0.72168 0.73331 0.77623 0.80039 0.81290 0.85687 0.86374 0.88101 0.91942 0.94858 0.95501 0.95856 0.97156 1.00634 1.02270 1.04732 1.05347 1.09580 1.10518 1.11314 1.11992 1.13698 1.16584 1.17526 1.19129 1.20475 1.22397 1.24082 1.37339 1.38113 1.43725 1.48328 1.73006 5.89499 5.90537 5.91826 8.63376 22.42206 22.47222 22.54144 22.58912 22.60093 22.62775 22.67142 22.67849 22.68199 31.47653 41.57470 217.50427 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 Cl O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.083232 -0.276718 -0.365094 -0.167561 -0.433145 -0.429975 -0.392243 -0.390875 -0.387283 0.211712 -0.326796 -0.556622 0.193732 0.230588 0.202130 0.200555 0.227295 0.202186 0.188956 0.189366 0.202564 0.199614 0.195936 0.308175 0.265508 0.244336 0.267355 0.279537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.083232 -0.276718 -0.056919 0.026171 -0.000427 -0.002125 -0.001101 0.001056 0.008266 0.211712 0.183047 -0.009730 0.00000 -1.47819378e-02 -3.93409768e-01 -3.77533088e-01 1.37154216e+02 1.68105481e+00 1.05797046e+02 3.07424833e+00 6.36644945e+00 9.54652927e+01 -23.7881 -10.5372 -0.0004 0.0015 0.0016 5.3542 16.9300 41.7511 48.0254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7247 41.0337 47.8009 86.0119 105.2259 188.1587 209.7541 214.8382 253.9008 281.9635 325.6435 359.4925 427.2451 448.6002 482.9100 500.7214 589.5592 609.7120 705.7632 710.0114 782.3059 788.1037 819.3929 848.3808 877.8871 892.9814 921.4698 927.2786 979.7508 1001.6232 1036.9847 1046.2790 1050.8041 1069.9590 1097.9219 1111.3386 1143.0324 1162.7588 1178.0169 1194.1367 1230.3032 1246.6103 1251.7128 1265.2514 1294.6495 1296.3062 1314.6628 1318.4942 1332.3694 1341.9063 1344.4216 1356.6270 1364.4000 1441.5102 1444.3556 1459.1683 1460.5152 1462.4118 1469.4489 1476.0131 1479.8370 1610.8214 2951.1171 2962.2337 2962.9135 2970.0134 2979.7209 2984.2547 2991.4430 3025.2953 3028.7106 3035.3512 3043.2975 3049.2115 3052.4923 3065.2365 3153.1459 3549.2621 3.6533 5.4142 7.1703 3.1485 3.5295 4.1991 1.9088 3.3280 3.3828 5.0925 1.9254 2.1955 2.9839 3.0203 2.2192 1.8126 2.8427 1.3843 3.6812 5.9595 1.4651 2.4623 2.1420 2.0775 1.7422 1.4921 1.9820 2.5302 2.3200 2.1624 1.9105 1.3031 1.7294 1.3886 2.6446 2.3411 2.3088 1.3672 1.4304 1.5600 1.2624 1.4284 1.3145 1.2908 1.1813 1.2037 1.3847 1.3775 1.3779 1.4918 1.5039 1.4703 1.4341 1.1066 1.1156 1.0860 1.0865 1.0869 1.0840 1.1059 1.8378 6.1916 1.0829 1.0629 1.0635 1.0623 1.0607 1.0616 1.0588 1.0978 1.0939 1.1033 1.1034 1.0982 1.1026 1.0612 1.1120 1.0775 0.0000 0.0054 0.0097 0.0137 0.0230 0.0876 0.0495 0.0905 0.1285 0.2385 0.1203 0.1672 0.3209 0.3581 0.3049 0.2678 0.5822 0.3032 1.0803 1.7701 0.5283 0.9011 0.8473 0.8810 0.7911 0.7010 0.9916 1.2818 1.3121 1.2782 1.2104 0.8405 1.1251 0.9366 1.8782 1.7035 1.7772 1.0891 1.1695 1.3106 1.1258 1.3079 1.2135 1.2175 1.1666 1.1918 1.4100 1.4110 1.4411 1.5827 1.6015 1.5943 1.5729 1.3549 1.3713 1.3624 1.3655 1.3696 1.3791 1.4195 2.3712 9.4656 5.5565 5.4952 5.5010 5.5211 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