Gaussian 09 GINC-KIMIK2076 CBGUSER 000214988 EM64L-G09RevD.01 24-Nov-2017 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 239.13840319999986 0 1 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7811.inp" -scrdir="/scratch/" chk=000214988.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 000214988 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 16 18 18 18 17 7 10 10 11 8 10 11 11 16 24 8 9 19 20 21 12 13 14 22 15 23 17 25 17 26 18 27 28 29 30 31 1.3335 1.4775 1.3839 1.2049 1.2174 1.4911 1.415 1.4487 1.3899 1.4877 1.0285 1.5488 1.5042 1.1135 1.1134 1.1109 1.4048 1.4022 1.3954 1.0903 1.3968 1.0949 1.3994 1.0894 1.3974 1.0898 1.525 1.1174 1.1146 1.0967 1.0981 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 8 8 10 11 11 16 2 2 2 8 8 9 5 5 5 7 7 20 7 7 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 17 13 13 17 6 6 6 18 18 27 1 1 14 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 10 11 11 16 24 24 8 9 19 9 19 19 7 20 21 20 21 21 12 13 13 3 5 5 5 6 6 14 22 22 15 23 23 17 25 25 17 26 26 18 27 28 27 28 28 14 15 15 29 30 31 30 31 31 111.3221 111.3091 119.7888 128.9011 118.8703 120.8139 116.469 105.3506 108.7598 103.1713 113.723 113.1755 111.7944 103.0723 110.2069 110.5121 113.1278 112.7685 107.1634 118.7398 120.9237 120.3324 122.3872 108.9126 128.7002 118.3417 125.8551 115.6843 120.3127 120.3015 119.3858 120.3457 119.6074 120.0456 117.9496 120.834 121.2164 117.9542 120.6908 121.355 111.8846 109.2359 107.0177 110.4943 110.8604 107.1745 118.36 118.5356 123.1044 112.3596 111.7355 110.8923 107.3075 107.2341 107.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 16 16 24 24 11 11 11 24 24 24 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 6 6 6 27 27 27 28 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 9 19 3 5 7 20 21 7 20 21 2 3 2 3 4 6 4 6 4 5 4 5 18 27 28 18 27 28 5 20 21 5 20 21 5 20 21 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 25 17 25 17 26 17 26 1 15 1 15 1 14 1 14 29 30 31 29 30 31 29 30 31 -1.7821 120.4836 -120.6882 -178.0752 1.8909 0.1014 -120.9056 120.8366 179.763 58.7561 -59.5018 -1.2171 178.7462 179.1603 -0.8764 -3.1939 173.0757 176.401 -7.3293 -15.1719 168.8794 -172.3159 11.7355 -96.4356 26.233 141.9459 61.6853 -175.6461 -59.9331 0.9609 119.9579 -118.221 -118.0461 0.9509 122.772 112.9577 -128.0454 -6.2243 174.2778 -4.9904 -68.6806 112.0512 61.013 -118.2552 -179.6708 0.3291 -0.3982 179.6017 179.5877 0.0045 0.3312 -179.252 0.1966 -179.8719 -179.8032 0.1282 -0.0668 -179.9785 179.5146 -0.3971 179.9979 0.0719 0.0668 -179.8593 179.9372 -0.1368 -0.1517 179.7743 -57.9635 62.7201 -177.9584 -179.9131 -59.2295 60.0921 61.4158 -177.9006 -58.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7826 LenP2D= 25599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.94D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00111 0.00173 0.00431 0.00562 0.00731 0.01241 0.01505 0.01654 0.02075 0.02091 0.02113 0.02124 0.02130 0.02135 0.02142 0.02358 0.02374 0.04126 0.04317 0.04467 0.04608 0.05004 0.05379 0.05542 0.05572 0.05686 0.06467 0.07905 0.08544 0.09259 0.09429 0.12635 0.15433 0.15819 0.15931 0.15978 0.16001 0.16005 0.16016 0.16040 0.16345 0.21372 0.21660 0.21735 0.22105 0.22467 0.23311 0.23945 0.24703 0.24978 0.25041 0.25346 0.25727 0.27458 0.28102 0.29908 0.31926 0.32108 0.32299 0.32329 0.32518 0.32866 0.33643 0.33715 0.33920 0.34003 0.34128 0.34472 0.34803 0.34858 0.34973 0.35256 0.39437 0.41624 0.42108 0.42751 0.44516 0.45078 0.45882 0.45936 0.47511 0.47592 0.52852 0.59429 0.86600 1.00942 RFO step: Lambda=-1.11920917D-08. 1 2 3 0.00137471 0.00000111 0.00000000 0.00000076 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.65913 2.86915 2.65647 2.36545 2.39282 2.79139 2.64913 2.72707 2.59149 2.78414 1.94738 2.94145 2.85181 2.08810 2.08758 2.07902 2.67523 2.68143 2.66886 2.07149 2.66266 2.06995 2.65385 2.06617 2.65922 2.06653 2.91740 2.08421 2.09045 2.08848 2.08584 2.08900 1.89847 1.95764 2.09634 2.22515 2.11704 2.06014 2.10387 1.80868 1.92061 1.84391 2.02091 1.92957 1.92856 1.78102 1.93189 1.93631 1.95935 1.96549 1.88906 2.09320 2.10714 2.08282 2.15137 1.89944 2.23235 2.07501 2.20419 2.00395 2.10996 2.09188 2.08134 2.10676 2.09267 2.08338 2.05905 2.12726 2.09685 2.06245 2.12678 2.09395 1.96698 1.87184 1.89027 1.92256 1.92448 1.88512 2.07028 2.06768 2.14520 1.94330 1.92898 1.92232 1.89182 1.88618 1.88977 0.32638 2.49761 -1.70350 2.99580 -0.15262 0.29626 -1.79198 2.39372 -2.93485 1.26010 -0.83739 -0.10098 3.03337 3.13822 -0.01061 0.06689 -3.08287 3.10396 -0.04580 -0.02178 3.12869 -3.09358 0.05688 -1.77897 0.33978 2.37030 1.29110 -2.87333 -0.84282 -0.35958 1.70925 -2.43650 -2.46420 -0.39537 1.74206 1.60898 -2.60538 -0.46794 2.16998 -0.97844 -2.07018 1.06458 0.14033 -3.00809 3.11922 -0.02354 -0.01564 3.12479 -3.12879 0.04241 0.00602 -3.10598 0.01184 -3.13777 -3.12859 0.00498 0.00687 -3.13038 3.11902 -0.01823 3.13690 0.00160 0.00318 -3.13211 3.13701 -0.01087 -0.00884 3.12647 -1.03194 1.07171 -3.12405 -3.12161 -1.01796 1.06946 1.08260 -3.09693 -1.00951 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00024 0.00004 -0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00001 0.00007 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00000 0.00010 -0.00002 -0.00007 0.00002 -0.00010 0.00015 -0.00007 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00012 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00011 0.00015 0.00007 -0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00006 0.00004 -0.00001 -0.00004 -0.00006 0.00002 -0.00001 -0.00014 -0.00008 0.00009 0.00002 -0.00001 0.00006 -0.00007 -0.00013 -0.00006 -0.00019 -0.00002 -0.00010 0.00011 0.00003 0.00024 0.00024 0.00010 0.00010 0.00016 0.00016 -0.00013 -0.00013 -0.00272 -0.00274 -0.00276 -0.00242 -0.00244 -0.00246 0.00001 -0.00004 0.00007 0.00016 0.00010 0.00022 0.00020 0.00014 0.00026 0.00158 0.00158 0.00150 0.00149 0.00144 0.00143 0.00000 -0.00004 0.00000 -0.00004 -0.00003 0.00010 -0.00003 0.00009 0.00005 -0.00002 0.00009 0.00002 0.00001 0.00012 -0.00011 -0.00001 -0.00011 -0.00007 -0.00005 -0.00001 0.00008 0.00004 -0.00002 -0.00006 -0.00014 -0.00013 -0.00010 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00007 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 0.00001 0.00005 0.00000 -0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00022 -0.00018 -0.00021 0.00008 0.00009 -0.00022 -0.00022 -0.00019 0.00006 0.00007 0.00010 0.00009 0.00010 -0.00023 -0.00021 -0.00023 -0.00019 0.00011 0.00014 -0.00002 -0.00006 -0.00010 -0.00014 -0.00036 -0.00035 -0.00035 -0.00028 -0.00027 -0.00026 0.00025 0.00024 0.00024 0.00020 0.00019 0.00020 0.00031 0.00030 0.00031 0.00004 -0.00006 0.00012 0.00002 0.00001 -0.00009 -0.00010 -0.00004 0.00000 0.00006 0.00011 0.00007 0.00001 -0.00003 -0.00004 0.00004 -0.00011 -0.00003 0.00004 -0.00008 0.00007 -0.00004 0.00008 0.00009 0.00000 0.00001 -0.00008 -0.00009 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00032 0.00009 -0.00001 -0.00003 0.00004 -0.00007 0.00006 0.00002 0.00000 0.00001 0.00009 0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00007 0.00003 -0.00002 0.00001 0.00010 -0.00002 -0.00006 0.00008 -0.00009 0.00020 -0.00007 -0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00011 0.00005 -0.00008 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00007 -0.00006 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00010 0.00015 0.00008 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00002 -0.00004 -0.00006 0.00001 -0.00023 -0.00032 -0.00028 0.00017 0.00011 -0.00023 -0.00016 -0.00026 -0.00006 0.00001 -0.00009 0.00006 0.00000 -0.00012 -0.00018 0.00001 0.00005 0.00021 0.00024 0.00014 0.00010 -0.00023 -0.00027 -0.00309 -0.00309 -0.00311 -0.00270 -0.00271 -0.00273 0.00026 0.00019 0.00032 0.00036 0.00029 0.00041 0.00051 0.00044 0.00057 0.00162 0.00152 0.00161 0.00151 0.00145 0.00134 -0.00011 -0.00008 0.00000 0.00002 0.00008 0.00017 -0.00002 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00004 -0.00005 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00017 -0.00015 -0.00012 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 2.65913 2.86884 2.65657 2.36545 2.39279 2.79144 2.64906 2.72713 2.59152 2.78414 1.94738 2.94153 2.85190 2.08810 2.08757 2.07901 2.67520 2.68142 2.66888 2.07150 2.66266 2.06994 2.65385 2.06618 2.65923 2.06654 2.91736 2.08420 2.09047 2.08849 2.08585 2.08900 1.89854 1.95767 2.09632 2.22516 2.11714 2.06012 2.10381 1.80876 1.92053 1.84411 2.02084 1.92951 1.92853 1.78099 1.93187 1.93627 1.95931 1.96549 1.88917 2.09325 2.10706 2.08285 2.15134 1.89942 2.23240 2.07500 2.20426 2.00389 2.10995 2.09191 2.08132 2.10673 2.09265 2.08342 2.05905 2.12722 2.09689 2.06247 2.12679 2.09392 1.96693 1.87174 1.89042 1.92264 1.92445 1.88508 2.07031 2.06767 2.14519 1.94336 1.92903 1.92230 1.89178 1.88612 1.88979 0.32615 2.49729 -1.70378 2.99597 -0.15252 0.29603 -1.79214 2.39346 -2.93491 1.26010 -0.83748 -0.10092 3.03337 3.13811 -0.01079 0.06691 -3.08282 3.10417 -0.04556 -0.02164 3.12879 -3.09381 0.05661 -1.78206 0.33669 2.36719 1.28840 -2.87604 -0.84554 -0.35932 1.70945 -2.43618 -2.46385 -0.39508 1.74248 1.60949 -2.60494 -0.46738 2.17160 -0.97693 -2.06857 1.06609 0.14178 -3.00675 3.11912 -0.02362 -0.01563 3.12481 -3.12870 0.04257 0.00599 -3.10592 0.01184 -3.13775 -3.12861 0.00498 0.00691 -3.13035 3.11898 -0.01828 3.13687 0.00162 0.00314 -3.13211 3.13702 -0.01091 -0.00882 3.12643 -1.03211 1.07156 -3.12417 -3.12167 -1.01800 1.06945 1.08256 -3.09695 -1.00950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.004745 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.607244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 16 18 18 18 17 7 10 10 11 8 10 11 11 16 24 8 9 19 20 21 12 13 14 22 15 23 17 25 17 26 18 27 28 29 30 31 1.4072 1.5183 1.4057 1.2517 1.2662 1.4771 1.4019 1.4431 1.3714 1.4733 1.0305 1.5565 1.5091 1.105 1.1047 1.1002 1.4157 1.419 1.4123 1.0962 1.409 1.0954 1.4044 1.0934 1.4072 1.0936 1.5438 1.1029 1.1062 1.1052 1.1038 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 8 8 10 11 11 16 2 2 2 8 8 9 5 5 5 7 7 20 7 7 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 17 13 13 17 6 6 6 18 18 27 1 1 14 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 10 11 11 16 24 24 8 9 19 9 19 19 7 20 21 20 21 21 12 13 13 3 5 5 5 6 6 14 22 22 15 23 23 17 25 25 17 26 26 18 27 28 27 28 28 14 15 15 29 30 31 30 31 31 108.7746 112.1646 120.1117 127.4917 121.2972 118.0375 120.5431 103.6298 110.0431 105.6484 115.7897 110.5562 110.4981 102.0449 110.6893 110.9421 112.2623 112.6141 108.235 119.9318 120.7304 119.3367 123.2642 108.83 127.9045 118.8893 126.291 114.8178 120.892 119.8558 119.2521 120.7086 119.9011 119.3689 117.9746 121.883 120.1408 118.1699 121.8554 119.9743 112.6998 107.2485 108.3045 110.1545 110.2647 108.0095 118.6184 118.4696 122.911 111.3429 110.5224 110.141 108.3932 108.0703 108.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 16 16 24 24 11 11 11 24 24 24 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 6 6 6 27 27 27 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 9 19 3 5 7 20 21 7 20 21 2 3 2 3 4 6 4 6 4 5 4 5 18 27 28 18 27 28 5 20 21 5 20 21 5 20 21 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 25 17 25 17 26 17 26 1 15 1 15 1 14 1 14 29 30 31 29 30 31 29 30 18.7004 143.1026 -97.6033 171.6466 -8.7447 16.9744 -102.673 137.1498 -168.1542 72.1983 -47.9789 -5.7859 173.7994 179.807 -0.6077 3.8327 -176.6353 177.8436 -2.6243 -1.2476 179.2607 -177.2491 3.2592 -101.9275 19.4682 135.8082 73.9745 -164.6298 -48.2899 -20.6022 97.933 -139.601 -141.1884 -22.6532 99.8128 92.1876 -149.2772 -26.8111 124.3308 -56.0605 -118.6127 60.9961 8.0405 -172.3507 178.7184 -1.3487 -0.8958 179.0371 -179.2663 2.4297 0.3448 -177.9593 0.6785 -179.7811 -179.2548 0.2855 0.3934 -179.3578 178.7064 -1.0448 179.7309 0.0917 0.1822 -179.457 179.7377 -0.6227 -0.5063 179.1334 -59.1256 61.4047 -178.9949 -178.8553 -58.3249 61.2754 62.0285 -177.4411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.13840319999986 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.249196 0.000000 7.963094 2.270091 0.000000 8.510859 4.545482 4.273727 0.000000 7.258921 2.277468 2.363456 2.292484 0.000000 9.331834 4.286715 2.879425 2.322930 2.403345 0.000000 5.597884 1.477466 3.509383 4.256879 2.380498 4.762237 0.000000 6.379179 2.406910 3.573652 2.777168 1.491082 3.775760 1.548798 0.000000 4.093891 2.423852 4.444312 5.150613 3.477515 5.806215 1.504220 2.556566 0.000000 7.163203 1.383920 1.204889 3.635184 1.414990 2.947443 2.363279 2.399785 3.409852 0.000000 8.336223 3.691670 3.083847 1.217397 1.448747 1.389881 3.769613 2.543341 4.779403 2.583744 0.000000 3.606717 3.735168 5.758640 5.672284 4.428266 6.765818 2.503619 3.180141 1.404763 4.656602 5.579493 0.000000 3.607974 2.709444 4.413757 5.900283 4.083499 6.174774 2.529199 3.584542 1.402238 3.653551 5.360391 2.434996 0.000000 2.347239 4.848058 6.805574 6.783176 5.627483 7.887065 3.793423 4.466797 2.428799 5.784358 6.726523 1.395367 2.817201 0.000000 2.347662 4.103327 5.702277 6.978609 5.359341 7.382945 3.811647 4.767506 2.428224 5.005543 6.545886 2.817353 1.396770 2.459161 0.000000 10.434386 5.751948 4.243850 2.854638 3.771726 1.487675 6.151712 5.019191 7.115880 4.411745 2.478231 7.983614 7.462809 9.045730 8.586780 0.000000 1.333508 4.955895 6.745722 7.335657 5.982474 8.125434 4.264410 5.088368 2.760385 5.890874 7.114999 2.394977 2.394537 1.399431 1.397448 9.286182 0.000000 10.385055 6.318062 4.707270 3.718623 4.503514 2.495971 6.787546 5.740886 7.505081 4.997544 3.362634 8.393946 7.620953 9.288345 8.590889 1.524953 9.348504 0.000000 6.089317 2.042658 4.111811 4.891010 3.117590 5.411710 1.113473 2.235169 2.178580 3.042479 4.452097 2.841806 3.264000 4.159346 4.462142 6.821761 4.781799 7.615783 0.000000 5.895198 3.191624 4.266356 2.751414 2.147040 4.155296 2.234502 1.113374 2.615322 3.155286 2.836519 2.936370 3.581500 4.040299 4.537029 5.206506 4.689101 5.723817 3.043896 0.000000 7.122733 3.174180 4.276466 2.803000 2.148988 4.097110 2.228112 1.110861 3.339036 3.155977 2.845335 3.676495 4.529614 5.018542 5.680798 5.246104 5.845091 6.183803 2.419473 1.789851 0.000000 4.492872 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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 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 29 H 1S 2S 30 H 1S 2S 31 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 1 F 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 N 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13091 0.86137 1.02387 0.90486 1.21540 1.37646 1.35727 0.37286 0.47348 0.45129 1.13238 0.85926 0.95212 0.89834 1.04832 1.17003 1.21132 0.22583 0.37309 0.37923 1.13243 0.85926 0.97158 0.83059 1.18971 1.16423 1.06751 0.34814 0.33272 0.32101 1.13242 0.85928 0.96884 0.83760 1.28239 1.06055 1.07782 0.43102 0.23839 0.36110 1.15921 0.83105 0.82289 0.70920 0.97426 0.99607 1.11216 0.19373 0.16770 0.34479 1.15917 0.83117 0.82342 0.72533 0.96136 1.01725 1.12600 0.14332 0.21646 0.39355 1.17441 0.81392 0.74305 0.63769 0.88648 0.79242 0.88651 0.03085 0.07882 0.15936 1.17433 0.81422 0.73611 0.64277 0.78321 0.92072 0.92902 0.04761 0.12579 0.18409 1.17432 0.81395 0.75518 0.38317 0.87035 0.85232 0.89659 -0.04066 0.04663 -0.14916 1.17444 0.81433 0.79949 0.11214 0.82651 0.85639 0.82513 0.09772 0.13213 0.11241 1.17444 0.81446 0.79379 0.11091 0.83943 0.85538 0.82152 0.08719 0.06035 0.12906 1.17434 0.81406 0.75058 0.53482 0.87592 0.84083 0.91612 0.08424 0.14889 0.20290 1.17436 0.81402 0.75219 0.55499 0.88451 0.84987 0.89041 0.11237 0.20931 0.08043 1.17431 0.81413 0.74991 0.53510 0.89705 0.86101 0.88826 0.15533 0.21762 0.10000 1.17432 0.81411 0.75002 0.53752 0.88094 0.84131 0.92347 0.11182 0.16458 0.19157 1.17433 0.81433 0.73240 0.62698 0.80627 0.91278 0.90552 0.10116 0.18260 0.08948 1.17444 0.81398 0.78563 0.27357 0.75549 0.87443 0.89598 0.06199 0.06690 -0.03504 1.17423 0.81438 0.72861 0.66342 0.93187 0.92349 0.86836 0.23394 0.20982 0.11214 0.51059 0.22852 0.50594 0.22784 0.50972 0.23519 0.51810 0.24271 0.51009 0.20934 0.47954 0.17386 0.51169 0.22798 0.51118 0.22660 0.50357 0.24625 0.51159 0.26942 0.51329 0.27103 0.51155 0.25240 0.51181 0.26551 -0.2956 -0.7949 1.0424 1.3439 -101.3472 -116.3584 -97.6865 -0.6127 10.7937 1.0480 3.7835 -11.2277 7.4442 -0.6127 10.7937 1.0480 -80.8079 6.2947 -3.7302 41.2426 13.0367 -10.0282 30.8954 14.3763 -2.4702 -30.5203 -6346.0093 -892.8030 -726.2043 89.4695 290.9901 21.4878 21.6641 29.2286 -6.7218 -1250.6860 -1219.6635 -265.2082 -35.9500 42.9912 14.6185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.13840319999986 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410426 0.000000 8.562612 2.339507 0.000000 9.105650 4.594905 4.300796 0.000000 7.686138 2.283296 2.384985 2.334842 0.000000 9.939073 4.244055 2.776044 2.353619 2.371603 0.000000 5.714171 1.518291 3.577786 4.264550 2.358894 4.701507 0.000000 6.534848 2.416992 3.602234 2.802148 1.477141 3.738171 1.556546 0.000000 4.205199 2.480564 4.728045 5.384641 3.653717 5.999511 1.509115 2.596965 0.000000 7.591745 1.405744 1.251743 3.658933 1.401862 2.875507 2.378061 2.389481 3.604044 0.000000 8.910532 3.688165 3.053286 1.266227 1.443105 1.371359 3.738432 2.530486 4.992446 2.551548 0.000000 3.697977 3.605306 5.925374 6.430422 4.838560 7.206329 2.532498 3.672043 1.415669 4.813351 6.149002 0.000000 3.697416 3.027718 4.989533 5.748728 4.106027 6.279703 2.545450 3.204759 1.418952 3.997335 5.348391 2.446608 0.000000 2.417716 4.783159 7.100200 7.587896 6.074970 8.437220 3.836981 4.865209 2.460028 6.026717 7.365087 1.412301 2.836152 0.000000 2.418291 4.353240 6.326135 7.015026 5.501290 7.650869 3.841764 4.518985 2.457797 5.385653 6.703610 2.832192 1.409021 2.469803 0.000000 11.262194 5.716868 4.123042 2.896097 3.757539 1.473305 6.107579 5.005984 7.389182 4.346247 2.479997 8.583718 7.624099 9.803847 8.965947 0.000000 1.407153 5.046328 7.234145 7.806743 6.312269 8.593509 4.307036 5.170974 2.798048 6.225949 7.565894 2.414031 2.416120 1.404358 1.407200 9.936964 0.000000 11.658222 6.460449 4.774357 3.773717 4.621917 2.511872 6.947787 5.816705 8.065392 5.108809 3.439177 9.361276 8.037537 10.471285 9.293874 1.543822 10.406071 0.000000 6.184761 2.105046 4.006946 4.640005 2.889026 5.087614 1.104973 2.202642 2.160151 2.902693 4.160324 2.614265 3.454216 4.024285 4.615740 6.458022 4.803267 7.482087 0.000000 6.130449 3.013462 4.150558 2.992508 2.134323 4.138061 2.223976 1.104700 2.693142 3.014058 2.924557 3.850075 2.835504 4.809576 4.036752 5.300494 4.848205 5.854819 3.085158 0.000000 6.998712 3.309729 4.396285 2.638285 2.134015 4.068743 2.224898 1.100169 3.208964 3.233200 2.761803 3.964947 4.011256 5.176053 5.212932 5.171281 5.665998 6.135008 2.414884 1.786433 0.000000 4.583129 3.870140 6.122798 6.534501 5.009362 7.329320 2.737891 3.891793 2.179635 5.020634 6.277765 1.096185 3.441364 2.170075 3.928320 8.686184 3.408825 9.617229 2.354220 4.314252 3.956594 0.000000 4.581727 2.850282 4.390568 5.295172 3.669959 5.615693 2.758551 3.078322 2.182402 3.521241 4.806345 3.440214 1.095368 3.931289 2.167724 6.918102 3.410696 7.184444 3.820106 2.572189 4.047109 4.348220 0.000000 9.844241 3.848049 1.953303 3.241998 2.494574 1.030507 4.622393 3.967158 5.909439 2.445002 2.066667 7.140193 6.159465 8.365708 7.533862 2.185332 8.499392 2.973319 5.017142 4.426948 4.481532 7.284477 5.465566 0.000000 2.643284 5.709571 8.045976 8.460479 7.009131 9.380185 4.726514 5.770442 3.460295 6.974102 8.286436 2.195740 3.929250 1.093371 3.451216 10.740725 2.170184 11.470176 4.725008 5.775955 5.951613 2.525618 5.024318 9.321170 0.000000 2.640292 5.071236 6.820231 7.547534 6.124665 8.113997 4.735773 5.256887 3.459156 5.985044 7.237839 3.925386 2.192640 3.449737 1.093562 9.371616 2.171118 9.528004 5.596659 4.625973 6.012182 5.021436 2.523570 7.981971 4.336431 0.000000 11.370562 6.122040 4.854093 2.459673 3.963671 2.085832 6.250738 4.992821 7.522559 4.835679 2.543419 8.637333 7.833668 9.857370 9.154311 1.102918 10.051901 2.184756 6.536834 5.267993 4.937658 8.685344 7.210922 3.016801 10.751564 9.602932 0.000000 12.036286 6.175844 4.371126 3.780159 4.404794 2.101920 6.683918 5.731505 8.048247 4.792215 3.264607 9.198343 8.379139 10.473085 9.752144 1.106217 10.683914 2.188635 6.908955 6.165436 5.865334 9.214160 7.703407 2.479238 11.382237 10.199645 1.787337 0.000000 11.696322 6.368382 4.459822 4.494001 4.836612 2.791824 7.078456 6.127913 8.160582 5.024016 3.891519 9.500432 8.050868 10.586773 9.292607 2.201528 10.459221 1.105173 7.656278 6.175873 6.604229 9.803835 7.135934 2.861561 11.611477 9.472164 3.110206 2.561175 0.000000 11.055626 6.353994 4.969846 3.465620 4.468113 2.796011 6.703648 5.472610 7.681036 5.101084 3.329072 8.992921 7.528104 10.016065 8.711452 2.190092 9.856771 1.103780 7.347758 5.316150 5.814967 9.337345 6.652403 3.362609 11.029643 8.878782 2.521177 3.105337 1.791526 0.000000 12.700692 7.534309 5.811944 4.520273 5.636476 3.458389 7.980429 6.797793 9.116535 6.171731 4.366922 10.391868 9.103434 11.509664 10.348942 2.186480 11.455512 1.105451 8.470719 6.832341 7.019728 10.617086 8.255773 3.954895 12.497179 10.569887 2.535130 2.516460 1.789230 1.790430 0.000000 1.1779182 0.1536054 0.1510447 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7682 LenP2D= 25084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -898.648205579265 -898.446367425775 0.201838153491 -898.902746966395 -0.456379540620 -899.006555524110 -0.103808557716 -899.020166381347 -0.013610857237 -899.027277059273 -0.007110677926 -899.027713371751 -0.000436312477 -899.027737188090 -0.000023816339 -899.027747456372 -0.000010268282 -899.027950006162 -0.000202549790 -899.027950026303 -0.000000020141 -899.027950337846 -0.000000311543 -899.027950450085 -0.000000112239 -899.027950473831 -0.000000023746 -899.027950475414 -0.000000001583 -899.027950475503 -0.000000000089 -899.027950475532 -0.000000000029 -899.027950476 17 8.955797070117e+02 -4.676069760922e+03 1.595198046613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16307117e-01 -3.12745193e-01 4.10122147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048701687 -0.019904178 -0.028032739 0.007133570 0.008083126 0.000503226 -0.043147176 0.037980706 -0.037509624 -0.003895451 -0.060972004 0.024940764 0.008969302 0.005461483 0.001400915 0.001129566 -0.010511260 -0.004674483 0.000915862 0.009680684 0.005288896 -0.013980165 -0.013272441 0.004113916 -0.001662046 0.002782278 0.005347807 0.018671618 -0.042241822 0.030954504 0.002784988 0.064493500 -0.021812233 -0.002273166 -0.001019151 0.005017898 -0.007425734 0.007621162 -0.004816845 0.002094115 -0.003382991 0.002711665 0.000237507 0.000938849 -0.003264508 -0.003928175 0.004372774 0.013673476 -0.030887259 0.012699228 0.017642958 -0.000670637 -0.004185742 -0.006548780 0.000016386 -0.008536802 -0.001918521 -0.000365384 0.006775148 0.001831455 0.000353802 0.001519335 -0.004223075 -0.000894158 -0.001269910 0.004068162 0.001044289 -0.000618937 0.001408016 0.005357324 0.000310606 0.004503528 0.003340592 -0.001832697 -0.000961999 0.002781412 -0.000785732 -0.002318013 0.003861213 0.008661434 -0.004171799 0.002889507 -0.003771028 -0.001664884 0.000204493 0.005766007 -0.002455593 0.004039009 -0.002539894 0.001127951 -0.005396890 -0.002301730 -0.000162040 0.064493500 0.015948625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.045359205009 -899.045392504946 -0.000033299937 -899.045391995773 0.000000509172 -899.045392675412 -0.000000679639 -899.045392691815 -0.000000016403 -899.045392704620 -0.000000012805 -899.045392705101 -0.000000000481 -899.045392705116 -0.000000000015 -899.045392705113 0.000000000003 -899.045392705 9 8.949059699536e+02 -4.629839472294e+03 1.572423361622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -24.287321 -18.823336 -18.776279 -18.743850 -14.069626 -14.028397 -10.070825 -10.041703 -10.009408 -9.998824 -9.969130 -9.945287 -9.941084 -9.939240 -9.938673 -9.937589 -9.937443 -9.892107 -1.116244 -1.039187 -0.971960 -0.962543 -0.879169 -0.850664 -0.814969 -0.747923 -0.712123 -0.701695 -0.680485 -0.627827 -0.613272 -0.590187 -0.569276 -0.560540 -0.536940 -0.508329 -0.501812 -0.484624 -0.464103 -0.451628 -0.438741 -0.434482 -0.416694 -0.411780 -0.406891 -0.404150 -0.399441 -0.394603 -0.390041 -0.379164 -0.365895 -0.358051 -0.354724 -0.344505 -0.341516 -0.332120 -0.327640 -0.320412 -0.311837 -0.273361 -0.259901 -0.258938 -0.246118 -0.240479 -0.229300 -0.221516 -0.072377 -0.067739 -0.053103 0.008367 0.018257 0.033023 0.065325 0.072772 0.081829 0.083720 0.094045 0.098240 0.102925 0.103691 0.110278 0.121350 0.126249 0.131878 0.137421 0.146645 0.156808 0.165055 0.169265 0.171897 0.173990 0.191612 0.198189 0.206085 0.207456 0.228886 0.233752 0.242615 0.252047 0.253850 0.266175 0.270424 0.271905 0.276091 0.283446 0.285519 0.288812 0.297469 0.314804 0.316899 0.319781 0.326406 0.331688 0.341338 0.345367 0.350864 0.370747 0.373553 0.374614 0.380994 0.388058 0.403715 0.406733 0.409231 0.417937 0.438457 0.448971 0.460910 0.474642 0.480479 0.488221 0.507209 0.512710 0.530328 0.556682 0.570930 0.588120 0.596664 0.617991 0.629228 0.640760 0.660072 0.671586 0.701837 0.710921 0.728531 0.751185 0.781430 0.789373 0.803469 0.836158 0.855758 0.869070 0.876770 0.881908 0.889343 0.891284 0.905429 0.924550 0.937464 0.942953 0.954329 0.959541 0.980911 0.989323 1.014870 1.030688 1.053737 1.061315 1.074271 1.087112 1.090768 1.102360 1.128413 1.166593 1.177421 1.191828 1.216691 1.295881 1.317795 1.340946 1.414285 1.428211 1.435986 1.607149 1.697341 1.758062 1.916922 22.257852 22.336720 22.388669 22.460091 22.515144 22.531591 22.542680 22.586413 22.618638 22.626867 22.668536 22.744293 31.454448 31.487968 41.489760 41.519273 41.554413 52.976684 37.167855 29.115620 29.117280 29.117815 22.044483 22.045346 15.957972 15.960030 15.957710 15.957896 15.957038 15.954549 15.954833 15.954594 15.959574 15.954465 15.954508 15.957368 3.669263 2.314222 2.402632 2.680798 2.354045 2.032309 1.557644 1.715323 1.618340 1.583234 1.763113 1.764716 1.809891 1.471152 1.571236 1.776134 1.559044 1.563987 1.488849 1.790611 1.671806 1.545715 1.480174 1.417116 1.549027 1.310947 1.744484 1.644457 1.717912 1.492927 1.791221 1.506917 2.186171 1.784948 2.036059 1.693090 1.690835 1.296419 1.859290 2.300692 1.115718 2.312960 2.334971 1.192266 2.043444 1.787168 2.389091 1.981679 1.598398 1.596156 2.364593 2.334602 2.164015 2.352390 1.738075 1.607184 1.489564 1.541353 1.369864 1.976503 1.310908 1.888624 1.821083 1.715684 1.403034 1.493058 1.386275 1.605946 0.889057 1.205815 1.199095 1.310373 1.397940 1.498594 1.433446 1.403453 1.396130 1.744530 1.471947 1.532530 1.479011 1.603787 1.541930 1.884831 1.669253 1.755591 1.398987 1.466393 1.391749 1.804014 1.747640 1.783830 1.472781 1.593685 2.040763 1.612045 1.946546 1.838482 2.193947 2.739404 1.763090 2.065326 1.713171 2.460331 1.874784 2.090730 2.011740 1.905990 2.151832 2.169676 2.046001 2.531570 2.710448 2.709017 2.053824 2.159343 2.386081 2.413811 2.340392 3.327870 2.608572 2.083028 2.297106 2.156575 2.093695 2.429279 2.370450 2.460851 2.524135 2.636694 2.675208 2.721947 2.701460 2.665260 2.897546 2.976471 3.217164 2.950213 2.862892 2.805402 2.895652 3.014722 2.864311 2.970493 3.066633 2.884975 2.959686 2.919788 3.054364 2.741622 2.767670 2.558373 2.642135 3.087637 2.742901 2.687714 2.655426 2.857010 2.924260 3.084028 2.931399 2.979751 2.870075 3.698136 3.431024 3.243634 5.040041 5.119933 5.219109 6.413642 57.405688 57.395722 57.396343 57.410473 57.408343 57.407059 57.405119 57.395193 57.379595 57.386242 57.397897 57.383072 80.075030 80.074541 105.849176 105.843706 105.842943 135.434964 8.949059699536D+02 PT7238.800S 2017-11-24T15:40:17.000+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 31 F O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.167776 -0.249913 -0.217176 -0.249403 -0.311060 -0.397043 -0.203510 -0.357878 0.397303 0.249313 0.313472 -0.342693 -0.322465 -0.392736 -0.389652 -0.345845 0.332628 -0.660262 0.260882 0.266222 0.255097 0.239194 0.280573 0.346605 0.260332 0.262221 0.250174 0.218989 0.215682 0.236047 0.222680 0.00000 -14.02840 -10.07082 -10.04170 -10.00941 -9.99882 -9.96913 -9.94529 -9.94108 -9.93924 -9.93867 -9.93759 -9.93744 -9.89211 -1.11624 -1.03919 -0.97196 -0.96254 -0.87917 -0.85066 -0.81497 -0.74792 -0.71212 -0.70170 -0.68048 -0.62783 -0.61327 -0.59019 -0.56928 -0.56054 -0.53694 -0.50833 -0.50181 -0.48462 -0.46410 -0.45163 -0.43874 -0.43448 -0.41669 -0.41178 -0.40689 -0.40415 -0.39944 -0.39460 -0.39004 -0.37916 -0.36589 -0.35805 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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 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 29 H 1S 2S 30 H 1S 2S 31 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 1 F 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 N 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86132 1.02642 0.91649 1.14090 1.38654 1.38831 0.36496 0.50328 0.47884 1.13249 0.85915 0.95904 0.91567 1.01709 1.13484 1.23848 0.22385 0.34727 0.41448 1.13251 0.85919 0.97382 0.85701 1.16156 1.15335 1.07086 0.34317 0.32613 0.38124 1.13251 0.85921 0.97142 0.85890 1.28846 1.01653 1.07835 0.45182 0.23039 0.40381 1.15918 0.83106 0.82496 0.69367 0.96565 0.95604 1.17283 0.16150 0.08844 0.43380 1.15912 0.83121 0.82181 0.71325 0.95423 1.00896 1.15939 0.10966 0.17855 0.46097 1.17445 0.81389 0.74241 0.66553 0.89056 0.73220 0.92637 0.03455 0.05718 0.21093 1.17431 0.81420 0.73683 0.64157 0.76890 0.89890 0.97437 0.03785 0.09738 0.24707 1.17434 0.81402 0.75434 0.38454 0.89212 0.80022 0.91434 -0.17964 0.20949 -0.31521 1.17450 0.81427 0.79995 0.13071 0.81991 0.86205 0.79250 0.07518 0.11156 0.13831 1.17448 0.81449 0.79339 0.10983 0.83700 0.86532 0.79617 0.09484 0.03736 0.15907 1.17440 0.81404 0.75311 0.56496 0.90847 0.75886 0.94172 0.07934 0.24143 0.18839 1.17438 0.81401 0.75295 0.56056 0.93004 0.75472 0.92603 0.13592 0.22548 0.05973 1.17434 0.81414 0.75058 0.54472 0.93829 0.78478 0.90903 0.13203 0.24316 0.06553 1.17435 0.81413 0.75116 0.54762 0.90441 0.78153 0.94538 0.03992 0.24380 0.16144 1.17431 0.81433 0.73366 0.62107 0.77633 0.95013 0.90691 0.07138 0.19205 0.09808 1.17456 0.81398 0.78366 0.32736 0.71574 0.82464 0.93820 0.00125 0.18740 -0.08831 1.17426 0.81439 0.72783 0.67235 0.92118 0.92429 0.85968 0.21571 0.21772 0.11867 0.51680 0.22696 0.51257 0.21952 0.50877 0.21531 0.51439 0.24537 0.51328 0.23756 0.47350 0.16772 0.50891 0.22902 0.50875 0.22998 0.50930 0.23928 0.51449 0.26713 0.51005 0.27690 0.50923 0.25673 0.50893 0.27397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.198060 -0.242354 -0.258842 -0.291393 -0.287127 -0.397154 -0.248066 -0.391382 0.551444 0.281058 0.318044 -0.424723 -0.333833 -0.356615 -0.363725 -0.338261 0.321510 -0.646090 0.256235 0.267904 0.275923 0.240241 0.249159 0.358776 0.262066 0.261268 0.251427 0.218377 0.213051 0.234042 0.217101 0.00000 -6.04803560e-02 -3.82693209e-01 3.88178679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1537 -0.9727 0.9867 1.3940 -102.4719 -122.6575 -94.4812 -3.1764 8.8017 1.5842 4.0650 -16.1206 12.0556 -3.1764 8.8017 1.5842 -128.2627 23.2164 -9.4059 36.6469 31.7116 16.4395 36.1393 9.4511 -8.6740 -9.9909 -7555.6266 -751.0422 -566.2620 6.8524 185.7102 -48.8972 -6.1761 -109.9357 -13.2676 -1492.5826 -1311.2975 -214.8469 -2.2198 -26.7471 -16.4111 0 -899.0453927 6.026E-9 1.382E-5 3.0222259,-11.9852952,8.9630693,-2.3615655,6.5438128,1.1778397 C01 [X(C12H13F1N2O3)] -0.0604804 -0.3826932 0.3881787 @ -0.000004437 -0.000001029 -0.000001737 0.000061043 -0.000036983 0.000015577 -0.000002955 0.000003008 -0.000009524 -0.000000795 0.000010143 0.000003422 0.000010564 0.000034359 -0.000015833 0.000002575 0.000008574 -0.000002723 -0.000042308 0.000052839 -0.000016792 0.000009892 -0.000025468 0.000010150 0.000026163 0.000004228 -0.000002047 -0.000041509 -0.000028864 0.000006521 -0.000003121 -0.000021751 0.000006688 -0.000010318 0.000003003 -0.000003130 -0.000007018 -0.000003870 -0.000001434 0.000004808 0.000001535 -0.000007360 -0.000009494 0.000001783 0.000005450 -0.000006385 0.000000797 -0.000000293 0.000009631 -0.000005799 -0.000000564 0.000004397 0.000000364 0.000007241 0.000004421 -0.000008473 0.000002855 -0.000000835 0.000006586 -0.000000725 -0.000004921 0.000009100 0.000002579 0.000002064 0.000001269 0.000001091 0.000000217 -0.000000955 -0.000002606 0.000001410 0.000000848 0.000000909 -0.000001317 0.000000516 0.000003498 0.000002473 -0.000003988 -0.000003159 0.000000306 0.000002139 -0.000000203 0.000000150 0.000000123 0.000000840 -0.000002537 -0.000000137 -0.000001880 0.000000127 -0.000002713 0.000001247 -0.000002291 -0.000001184 0.000001943 239.13840319999986 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000214988 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.13840319999986 0 1 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9074.inp" -scrdir="/scratch/" chk=000214988-Freq.chk nprocshared=4 mem=3GB #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 000214988 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000040 0.101949 0.030607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.445616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.4647398865 206 484 206 66 66 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.13840319999986 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410425 0.000000 8.562611 2.339507 0.000000 9.105650 4.594905 4.300795 0.000000 7.686137 2.283295 2.384985 2.334842 0.000000 9.939074 4.244055 2.776044 2.353619 2.371604 0.000000 5.714171 1.518291 3.577785 4.264550 2.358893 4.701507 0.000000 6.534848 2.416992 3.602234 2.802148 1.477141 3.738172 1.556546 0.000000 4.205198 2.480564 4.728045 5.384641 3.653717 5.999511 1.509115 2.596965 0.000000 7.591745 1.405745 1.251743 3.658933 1.401862 2.875507 2.378062 2.389481 3.604045 0.000000 8.910532 3.688165 3.053286 1.266227 1.443106 1.371360 3.738432 2.530486 4.992446 2.551548 0.000000 3.697977 3.605305 5.925374 6.430423 4.838560 7.206329 2.532498 3.672042 1.415669 4.813351 6.149002 0.000000 3.697415 3.027718 4.989534 5.748728 4.106027 6.279704 2.545451 3.204759 1.418952 3.997336 5.348392 2.446609 0.000000 2.417716 4.783158 7.100199 7.587896 6.074969 8.437220 3.836981 4.865208 2.460027 6.026717 7.365087 1.412301 2.836152 0.000000 2.418291 4.353240 6.326134 7.015026 5.501289 7.650869 3.841764 4.518984 2.457797 5.385654 6.703609 2.832192 1.409020 2.469803 0.000000 11.262194 5.716868 4.123042 2.896097 3.757539 1.473305 6.107580 5.005984 7.389183 4.346247 2.479998 8.583718 7.624100 9.803847 8.965947 0.000000 1.407153 5.046328 7.234145 7.806743 6.312269 8.593509 4.307036 5.170974 2.798048 6.225950 7.565894 2.414031 2.416119 1.404358 1.407200 9.936964 0.000000 11.658223 6.460449 4.774358 3.773717 4.621918 2.511872 6.947788 5.816706 8.065393 5.108809 3.439177 9.361277 8.037538 10.471285 9.293874 1.543822 10.406072 0.000000 6.184761 2.105046 4.006946 4.640005 2.889026 5.087614 1.104973 2.202642 2.160151 2.902694 4.160324 2.614265 3.454217 4.024284 4.615740 6.458023 4.803266 7.482088 0.000000 6.130449 3.013462 4.150557 2.992508 2.134323 4.138061 2.223976 1.104700 2.693142 3.014059 2.924557 3.850076 2.835504 4.809576 4.036752 5.300494 4.848205 5.854819 3.085158 0.000000 6.998712 3.309728 4.396284 2.638285 2.134015 4.068743 2.224897 1.100169 3.208965 3.233200 2.761802 3.964947 4.011256 5.176053 5.212931 5.171280 5.665998 6.135008 2.414884 1.786433 0.000000 4.583129 3.870140 6.122798 6.534501 5.009361 7.329320 2.737890 3.891793 2.179634 5.020634 6.277765 1.096185 3.441364 2.170075 3.928320 8.686184 3.408824 9.617230 2.354220 4.314252 3.956594 0.000000 4.581727 2.850281 4.390567 5.295172 3.669959 5.615694 2.758552 3.078322 2.182403 3.521241 4.806345 3.440214 1.095368 3.931289 2.167724 6.918102 3.410696 7.184444 3.820106 2.572189 4.047109 4.348220 0.000000 9.844242 3.848049 1.953303 3.241998 2.494574 1.030506 4.622394 3.967159 5.909440 2.445002 2.066667 7.140193 6.159465 8.365708 7.533861 2.185332 8.499392 2.973319 5.017143 4.426948 4.481531 7.284477 5.465566 0.000000 2.643284 5.709571 8.045975 8.460480 7.009131 9.380185 4.726514 5.770442 3.460294 6.974102 8.286436 2.195740 3.929250 1.093371 3.451216 10.740726 2.170183 11.470177 4.725008 5.775956 5.951613 2.525619 5.024318 9.321170 0.000000 2.640292 5.071236 6.820231 7.547534 6.124666 8.113997 4.735773 5.256887 3.459156 5.985045 7.237840 3.925386 2.192640 3.449737 1.093562 9.371617 2.171118 9.528005 5.596659 4.625973 6.012183 5.021436 2.523570 7.981972 4.336431 0.000000 11.370562 6.122040 4.854093 2.459673 3.963672 2.085832 6.250738 4.992822 7.522559 4.835679 2.543419 8.637333 7.833668 9.857370 9.154311 1.102918 10.051901 2.184756 6.536834 5.267993 4.937658 8.685344 7.210922 3.016801 10.751564 9.602933 0.000000 12.036286 6.175844 4.371126 3.780159 4.404794 2.101920 6.683918 5.731505 8.048247 4.792215 3.264606 9.198343 8.379139 10.473085 9.752143 1.106216 10.683914 2.188635 6.908956 6.165436 5.865334 9.214160 7.703407 2.479238 11.382237 10.199645 1.787336 0.000000 11.696321 6.368382 4.459822 4.494000 4.836612 2.791824 7.078456 6.127914 8.160582 5.024015 3.891520 9.500431 8.050868 10.586772 9.292606 2.201529 10.459221 1.105173 7.656278 6.175872 6.604229 9.803834 7.135934 2.861560 11.611476 9.472164 3.110206 2.561175 0.000000 11.055626 6.353994 4.969847 3.465620 4.468113 2.796012 6.703648 5.472610 7.681036 5.101084 3.329072 8.992921 7.528105 10.016064 8.711452 2.190092 9.856771 1.103781 7.347758 5.316150 5.814966 9.337345 6.652403 3.362609 11.029643 8.878782 2.521177 3.105337 1.791526 0.000000 12.700693 7.534309 5.811945 4.520273 5.636477 3.458390 7.980430 6.797794 9.116535 6.171731 4.366923 10.391868 9.103434 11.509664 10.348942 2.186480 11.455512 1.105451 8.470720 6.832341 7.019728 10.617087 8.255773 3.954896 12.497180 10.569887 2.535130 2.516461 1.789230 1.790430 0.000000 C12H13FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.13840319999986 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31FOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1779182 0.1536054 0.1510447 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= 9045 NPrTT= 46777 LenC2= 7682 LenP2D= 25084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -898.666101904237 -898.362633309574 0.303468594663 -898.906942848490 -0.544309538916 -899.004689433746 -0.097746585255 -899.036979470219 -0.032290036473 -899.044621744502 -0.007642274284 -899.045338153704 -0.000716409201 -899.045365320659 -0.000027166956 -899.045384903285 -0.000019582626 -899.045364440317 0.000020462968 -899.045363872286 0.000000568030 -899.045364738252 -0.000000865965 -899.045364743689 -0.000000005438 -899.045364774534 -0.000000030844 -899.045364776108 -0.000000001574 -899.045364776201 -0.000000000093 -899.045364776196 0.000000000005 -899.045364776212 -0.000000000017 -899.045364776 18 8.949061231592e+02 -4.629839663968e+03 1.572423436146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747265. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 3.14D+02 8.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.03D+02 2.53D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 4.97D-01 6.67D-02. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 2.64D-04 1.60D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 4.01D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 4.89D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.17D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.398 -7.127 110.895 9.619 3.520 124.859 340.413 -29.609 215.726 23.517 -4.861 247.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1799.700S 2017-11-24T15:48:47.000+01:00 -24.28732 -18.82332 -18.77628 -18.74385 -14.06961 -14.02840 -10.07081 -10.04169 -10.00941 -9.99882 -9.96913 -9.94530 -9.94109 -9.93925 -9.93866 -9.93759 -9.93745 -9.89210 -1.11625 -1.03918 -0.97196 -0.96254 -0.87917 -0.85066 -0.81497 -0.74793 -0.71213 -0.70169 -0.68048 -0.62782 -0.61327 -0.59019 -0.56927 -0.56054 -0.53694 -0.50833 -0.50181 -0.48462 -0.46410 -0.45163 -0.43874 -0.43448 -0.41670 -0.41178 -0.40689 -0.40415 -0.39944 -0.39460 -0.39004 -0.37916 -0.36589 -0.35805 -0.35473 -0.34450 -0.34151 -0.33212 -0.32764 -0.32042 -0.31183 -0.27336 -0.25990 -0.25895 -0.24611 -0.24048 -0.22930 -0.22152 -0.07238 -0.06774 -0.05310 0.00837 0.01827 0.03302 0.06533 0.07279 0.08183 0.08372 0.09405 0.09824 0.10293 0.10369 0.11029 0.12137 0.12625 0.13188 0.13743 0.14666 0.15680 0.16505 0.16927 0.17190 0.17399 0.19162 0.19819 0.20610 0.20747 0.22888 0.23379 0.24264 0.25203 0.25385 0.26616 0.27043 0.27193 0.27609 0.28344 0.28556 0.28883 0.29750 0.31480 0.31690 0.31976 0.32643 0.33170 0.34136 0.34537 0.35089 0.37072 0.37356 0.37464 0.38098 0.38808 0.40372 0.40676 0.40925 0.41794 0.43851 0.44899 0.46094 0.47466 0.48048 0.48824 0.50725 0.51272 0.53035 0.55667 0.57093 0.58813 0.59667 0.61798 0.62915 0.64076 0.66009 0.67159 0.70184 0.71092 0.72852 0.75121 0.78146 0.78941 0.80349 0.83616 0.85577 0.86908 0.87678 0.88191 0.88933 0.89129 0.90544 0.92456 0.93746 0.94297 0.95430 0.95954 0.98094 0.98930 1.01485 1.03065 1.05374 1.06132 1.07427 1.08711 1.09077 1.10236 1.12841 1.16658 1.17740 1.19184 1.21669 1.29590 1.31778 1.34095 1.41429 1.42822 1.43600 1.60715 1.69732 1.75807 1.91691 22.25785 22.33673 22.38868 22.46008 22.51515 22.53159 22.54268 22.58641 22.61864 22.62686 22.66853 22.74429 31.45446 31.48797 41.48977 41.51928 41.55442 52.97668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.198048 -0.242381 -0.258887 -0.291418 -0.287192 -0.397282 -0.248123 -0.391427 0.551413 0.281261 0.318173 -0.424699 -0.333790 -0.356543 -0.363672 -0.338116 0.321462 -0.646133 0.256251 0.267889 0.275943 0.240205 0.249133 0.358793 0.262033 0.261241 0.251409 0.218323 0.213040 0.234039 0.217101 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 F O O O N N C C C C C C C C C C C C -0.198048 -0.242381 -0.258887 -0.291418 -0.287192 -0.038489 0.008128 0.152406 0.551413 0.281261 0.318173 -0.184493 -0.084657 -0.094510 -0.102431 0.131616 0.321462 0.018047 0.00000 -5.35873784e-02 -1.83548962e-01 5.13950128e-01 2.22398354e+02 -7.12725560e+00 1.10894826e+02 9.61860590e+00 3.52043155e+00 1.24859118e+02 -30.5739 -6.9770 -4.5546 -0.0006 -0.0004 -0.0003 6.5454 21.2554 24.5263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.3198 20.9734 24.4107 53.1205 74.6625 97.3633 130.9966 150.7665 187.6440 202.5443 224.4275 239.4197 245.4795 313.7170 341.1646 380.2715 386.8774 406.7582 417.2949 459.1854 518.9380 534.9283 595.3415 617.2031 651.4750 680.1887 683.5658 709.2103 729.0716 748.1113 754.6738 763.0469 812.4651 819.2322 832.9490 835.8762 892.0439 898.0886 944.1863 959.2953 976.9965 1005.7764 1007.6160 1055.8927 1062.2370 1091.5847 1111.3934 1153.4683 1157.2702 1166.4602 1190.6389 1201.4764 1204.4635 1224.2252 1255.1137 1286.4406 1293.5546 1298.6007 1327.2877 1355.9741 1357.5634 1386.1622 1398.0337 1418.7265 1464.3317 1469.6740 1481.2264 1493.2965 1500.8954 1535.9032 1604.5730 1616.5003 1634.4306 1688.9601 2985.3292 3006.3346 3018.6577 3031.5835 3072.1704 3087.0796 3100.3574 3104.3272 3136.3452 3146.1058 3178.2135 3180.6470 3397.1972 2.5344 4.2374 4.7336 7.9347 4.8299 6.9664 4.6039 3.5051 3.4089 6.4660 1.9884 5.4469 2.7847 3.1949 6.7814 6.1809 5.4413 4.0483 3.8927 3.5791 3.4186 4.5961 5.0820 5.8778 4.2746 7.3803 5.8512 5.7560 3.7149 1.6563 1.5969 3.7691 3.2285 1.3554 2.0751 1.8559 2.2010 4.4763 1.3963 1.3701 3.0860 2.9784 2.7255 2.7315 4.3646 2.0362 1.3330 1.8359 1.4800 1.6183 3.4146 1.8127 1.8035 2.4892 4.3524 1.2869 1.1303 1.3046 2.0312 1.5920 1.5733 1.2135 5.1636 2.2850 1.0712 1.0481 1.0618 1.1313 2.5265 1.7261 7.4152 6.4089 10.3471 7.7248 1.0353 1.0644 1.0673 1.0843 1.0996 1.0983 1.1026 1.1011 1.0905 1.0899 1.0956 1.0963 1.0807 0.0013 0.0011 0.0017 0.0132 0.0159 0.0389 0.0465 0.0469 0.0707 0.1563 0.0590 0.1840 0.0989 0.1853 0.4650 0.5266 0.4798 0.3946 0.3994 0.4446 0.5424 0.7749 1.0612 1.3192 1.0689 2.0118 1.6108 1.7058 1.1634 0.5462 0.5359 1.2930 1.2556 0.5360 0.8482 0.7640 1.0319 2.1272 0.7334 0.7428 1.7355 1.7751 1.6304 1.7943 2.9016 1.4295 0.9701 1.4392 1.1679 1.2973 2.8520 1.5417 1.5416 2.1980 4.0397 1.2548 1.1143 1.2962 2.1083 1.7247 1.7084 1.3738 5.9462 2.7098 1.3533 1.3338 1.3726 1.4864 3.3532 2.3991 11.2484 9.8670 16.2855 12.9830 5.4361 5.6682 5.7303 5.8713 6.1144 6.1667 6.2443 6.2520 6.3203 6.3559 6.5200 6.5345 7.3487 0.1283 0.2204 0.1664 0.1136 2.4374 10.5253 4.5066 5.1013 0.1521 1.4253 4.0178 4.1406 4.4103 22.7023 9.0006 1.8131 1.7515 2.3358 0.2608 2.5806 24.7106 29.8869 5.8975 1.0018 0.2436 1.8026 19.0756 3.1328 0.9524 85.7782 58.5087 20.6260 8.0110 1.6844 32.0124 61.4093 18.2325 117.2225 0.3581 0.3615 68.5332 45.0344 22.9176 15.3259 68.1287 49.8994 12.9951 9.4672 117.7218 105.3654 137.1139 13.3703 67.5018 43.6426 247.0127 6.7217 30.3328 43.6736 145.3617 12.5967 22.5639 18.0973 2.1701 4.7571 25.3377 16.5267 11.7753 73.7931 59.4688 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