Gaussian 09 GINC-KIMIK2034 CBGUSER 000258830 EM64L-G09RevD.01 21-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 311.6577999999998 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20899.inp" -scrdir="/scratch/" chk=000258830.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 000258830 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.7235 1.2132 1.2148 1.4069 1.4345 1.0324 1.4278 1.0307 1.4212 1.4346 1.4318 1.4307 1.432 1.3771 1.4925 1.3719 1.0964 1.3729 1.0906 1.4224 1.0919 1.3715 1.0893 1.0894 1.426 1.0908 1.0892 1.4933 1.4018 1.4024 1.3971 1.0923 1.3966 1.0933 1.3976 1.0906 1.3981 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 118.1612 112.0909 118.8325 118.7059 111.9636 119.3252 118.1294 118.9333 122.9358 119.6507 119.3151 121.034 121.1495 120.0828 118.7515 120.4307 119.9272 119.6397 120.6769 118.5985 120.7244 120.2001 120.8128 118.9871 120.4776 118.6103 120.912 120.1864 121.0531 118.7603 120.1004 126.358 113.2514 120.6492 120.523 118.8276 120.1907 121.0213 118.7877 119.3363 119.7767 120.8553 120.6157 125.6168 113.5322 119.7607 120.0662 120.1725 119.748 120.3717 119.8751 118.6904 120.6467 120.6621 118.7028 120.6349 120.662 118.8908 118.8708 122.2384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 21 -75.9158 69.4646 67.9477 -146.6719 -18.0883 167.7145 -159.4984 26.3044 -17.8075 167.4613 -160.6266 24.6423 0.3843 -179.7752 -179.1781 0.6624 -0.9599 -179.4767 178.5837 0.0669 -0.5578 178.8703 179.9021 -0.6698 0.2102 -179.9942 -179.6275 0.1681 -0.3098 179.8322 179.5284 -0.3296 0.9315 -178.9613 179.4676 -0.4252 111.804 -74.4315 -66.7482 107.0163 0.0896 179.9349 -179.3401 0.5052 -0.2597 179.584 179.9491 -0.2071 -0.3115 179.8412 179.5832 -0.2641 -0.1629 -179.9587 179.6917 -0.104 0.2772 -179.9225 -179.5707 0.2296 -61.8283 112.593 116.1404 -69.4384 178.732 -0.9818 0.7859 -178.9279 -178.4494 0.7222 -0.5122 178.6593 -0.4799 179.8284 179.2335 -0.4581 -0.0565 179.7446 -179.2322 0.5689 179.9923 -0.09 -0.3162 179.6016 -179.7225 0.3597 0.4765 -179.4413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 11520 LenP2D= 36583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00489 0.00776 0.00968 0.01162 0.01630 0.01692 0.01720 0.01804 0.01838 0.01930 0.01950 0.01989 0.01997 0.02059 0.02084 0.02096 0.02099 0.02102 0.02113 0.02121 0.02123 0.02130 0.02133 0.02141 0.02183 0.02255 0.02305 0.02568 0.02963 0.03907 0.04866 0.06334 0.11841 0.14359 0.15467 0.15639 0.15748 0.15988 0.15997 0.16000 0.16006 0.16010 0.16044 0.16166 0.16808 0.18767 0.21347 0.21755 0.21972 0.22123 0.22639 0.22745 0.23251 0.23722 0.24182 0.24394 0.24781 0.25059 0.25078 0.25878 0.26110 0.27467 0.28869 0.32192 0.34115 0.34400 0.34555 0.34602 0.34722 0.34737 0.34739 0.34844 0.34875 0.34906 0.35018 0.35121 0.36240 0.37954 0.38049 0.38639 0.39134 0.39911 0.40787 0.41148 0.41954 0.42398 0.42723 0.43107 0.44028 0.45086 0.45801 0.46611 0.46855 0.47650 0.48675 0.49434 0.49626 0.54201 0.62965 0.69484 1.02922 RFO step: Lambda=-1.36705073D-07. 1 2 0.00080198 0.00000068 0.00000177 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.43918 2.41962 2.41752 2.63998 2.61913 1.93907 2.61022 1.93913 2.74774 2.73953 2.71762 2.70831 2.71053 2.65447 2.83035 2.64074 2.06718 2.63703 2.07198 2.69056 2.06843 2.63600 2.07205 2.06864 2.70054 2.06985 2.06936 2.82636 2.68081 2.68426 2.66271 2.06820 2.66507 2.07083 2.66300 2.06640 2.66358 2.06622 2.04847 1.98947 2.23689 2.06577 1.95968 2.25601 2.05872 2.05579 2.16785 2.09253 2.08662 2.10386 2.09578 2.18210 2.00527 2.11485 2.09363 2.07373 2.10786 2.07147 2.10376 2.11750 2.06259 2.10302 2.11256 2.06885 2.10172 2.09167 2.10423 2.08717 2.06900 2.15892 2.05310 2.10695 2.08785 2.08833 2.08807 2.10281 2.09210 2.04050 2.16256 2.08009 2.08347 2.15510 2.04459 2.10941 2.06257 2.11120 2.10481 2.12238 2.05582 2.07080 2.10963 2.10275 2.07349 2.10785 2.10183 2.08003 2.07542 2.12773 3.10123 0.01699 0.08679 -2.99745 -0.00443 -3.07795 2.98927 -0.08425 -0.01102 3.13705 3.06202 -0.07310 0.03396 -3.12775 -3.06582 0.05565 -0.07121 3.06223 3.02565 -0.12409 -0.04827 3.04541 3.13798 -0.05152 0.02005 -3.13622 -3.10122 0.02570 -0.02170 3.13113 3.09964 -0.03072 0.05596 -3.09824 -3.07828 0.05071 2.57008 -0.64340 -0.57929 2.49042 0.00604 3.13552 -3.08817 0.04131 -0.03755 3.12029 3.11898 -0.00636 -0.00065 3.12485 -3.12935 -0.00385 -0.02155 3.14158 3.10859 -0.01146 0.02988 -3.13311 -3.09960 0.02059 -0.13968 2.99515 2.99194 -0.15641 3.14099 0.00256 0.00887 -3.12956 -3.13971 -0.01872 -0.00830 3.11269 -0.00238 3.13974 3.13595 -0.00511 0.00129 3.13805 -3.12047 0.01629 -3.14125 -0.00490 -0.00018 3.13617 -3.14138 0.00544 0.00503 -3.13134 -0.00006 0.00012 0.00011 0.00006 0.00004 -0.00001 0.00009 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00001 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00010 0.00009 0.00023 -0.00007 0.00010 0.00010 0.00004 0.00004 -0.00011 0.00007 -0.00006 0.00004 0.00016 -0.00001 -0.00005 -0.00001 0.00008 0.00000 -0.00007 -0.00002 -0.00003 0.00000 0.00001 0.00005 -0.00001 0.00000 -0.00012 0.00004 0.00010 -0.00003 0.00000 0.00003 -0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00020 -0.00036 0.00059 -0.00031 0.00002 0.00019 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00013 -0.00014 0.00005 -0.00010 0.00004 -0.00001 0.00005 -0.00005 -0.00003 -0.00007 0.00010 0.00002 -0.00002 -0.00001 0.00001 -0.00008 0.00006 -0.00004 -0.00010 0.00019 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00013 -0.00014 0.00001 -0.00012 0.00002 0.00010 -0.00003 -0.00003 0.00006 -0.00003 -0.00011 0.00014 0.00006 0.00000 -0.00006 0.00004 -0.00010 0.00006 -0.00003 0.00007 -0.00004 -0.00067 0.00047 -0.00115 -0.00001 -0.00019 -0.00094 0.00026 -0.00048 0.00059 0.00053 -0.00078 -0.00084 -0.00013 -0.00006 -0.00013 -0.00006 0.00015 0.00016 0.00015 0.00016 0.00006 0.00009 0.00006 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0.00003 -0.00001 0.00005 0.00001 0.00004 0.00006 0.00009 0.00011 -0.00017 -0.00009 -0.00013 -0.00005 0.00013 0.00005 0.00012 0.00004 -0.00027 0.00018 0.00013 0.00022 0.00000 0.00002 0.00022 0.00003 0.00004 -0.00005 0.00005 -0.00005 0.00003 0.00012 -0.00012 -0.00004 -0.00003 0.00007 0.00000 -0.00010 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00013 -0.00004 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00013 -0.00035 0.00052 -0.00035 -0.00009 0.00035 0.00000 -0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00008 -0.00010 0.00006 -0.00015 0.00010 0.00003 0.00008 -0.00010 -0.00003 -0.00007 0.00010 0.00003 -0.00002 -0.00002 0.00001 -0.00010 0.00010 0.00004 -0.00015 0.00017 -0.00004 0.00008 -0.00004 0.00001 0.00001 -0.00002 0.00006 -0.00006 0.00000 -0.00005 -0.00002 0.00007 -0.00004 0.00001 0.00003 -0.00004 -0.00010 0.00013 0.00010 -0.00001 -0.00009 0.00007 -0.00012 0.00005 -0.00001 0.00010 -0.00009 -0.00069 0.00067 -0.00104 0.00032 -0.00052 -0.00137 -0.00020 -0.00104 0.00067 0.00081 -0.00098 -0.00084 0.00005 0.00008 -0.00013 -0.00011 0.00000 -0.00011 0.00020 0.00009 0.00015 0.00024 -0.00004 0.00004 -0.00008 0.00005 -0.00011 0.00002 -0.00002 0.00003 0.00001 0.00006 -0.00003 -0.00007 0.00007 0.00003 0.00001 0.00091 -0.00010 0.00081 -0.00008 -0.00001 -0.00016 -0.00009 0.00006 0.00005 -0.00008 -0.00008 0.00000 0.00001 0.00004 0.00005 0.00009 0.00000 0.00005 -0.00005 -0.00005 0.00005 -0.00012 -0.00002 -0.00045 -0.00060 -0.00064 -0.00080 -0.00003 -0.00002 0.00016 0.00017 0.00005 -0.00008 -0.00015 -0.00029 -0.00005 -0.00013 -0.00006 -0.00013 0.00003 -0.00002 0.00016 0.00012 -0.00010 -0.00007 -0.00003 0.00000 0.00012 0.00009 0.00017 0.00013 3.43891 2.41980 2.41765 2.64020 2.61913 1.93909 2.61044 1.93916 2.74778 2.73949 2.71766 2.70826 2.71056 2.65458 2.83023 2.64070 2.06716 2.63710 2.07198 2.69047 2.06843 2.63597 2.07205 2.06864 2.70058 2.06984 2.06936 2.82638 2.68083 2.68440 2.66267 2.06820 2.66505 2.07081 2.66304 2.06641 2.66356 2.06624 2.04834 1.98912 2.23741 2.06542 1.95959 2.25636 2.05872 2.05577 2.16788 2.09251 2.08659 2.10391 2.09580 2.18219 2.00517 2.11491 2.09348 2.07383 2.10789 2.07155 2.10365 2.11747 2.06252 2.10313 2.11260 2.06883 2.10170 2.09168 2.10413 2.08727 2.06904 2.15877 2.05327 2.10691 2.08793 2.08828 2.08808 2.10282 2.09209 2.04055 2.16250 2.08008 2.08342 2.15508 2.04466 2.10937 2.06258 2.11123 2.10477 2.12228 2.05596 2.07090 2.10963 2.10266 2.07356 2.10773 2.10188 2.08002 2.07552 2.12764 3.10055 0.01767 0.08575 -2.99713 -0.00495 -3.07932 2.98907 -0.08529 -0.01035 3.13786 3.06104 -0.07394 0.03401 -3.12767 -3.06596 0.05554 -0.07121 3.06212 3.02585 -0.12400 -0.04811 3.04565 3.13794 -0.05148 0.01997 -3.13617 -3.10133 0.02572 -0.02172 3.13116 3.09965 -0.03066 0.05593 -3.09830 -3.07821 0.05074 2.57008 -0.64249 -0.57939 2.49123 0.00596 3.13551 -3.08833 0.04122 -0.03750 3.12034 3.11891 -0.00644 -0.00065 3.12486 -3.12931 -0.00380 -0.02146 3.14157 3.10864 -0.01152 0.02983 -3.13306 -3.09972 0.02057 -0.14013 2.99455 2.99130 -0.15721 3.14096 0.00254 0.00903 -3.12939 -3.13965 -0.01881 -0.00844 3.11241 -0.00244 3.13961 3.13590 -0.00524 0.00131 3.13803 -3.12031 0.01641 -3.14135 -0.00497 -0.00021 3.13617 -3.14126 0.00553 0.00519 -3.13121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.003040 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.397340e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.8199 1.2804 1.2793 1.397 1.386 1.0261 1.3813 1.0261 1.454 1.4497 1.4381 1.4332 1.4344 1.4047 1.4978 1.3974 1.0939 1.3955 1.0964 1.4238 1.0946 1.3949 1.0965 1.0947 1.4291 1.0953 1.0951 1.4956 1.4186 1.4205 1.409 1.0944 1.4103 1.0958 1.4092 1.0935 1.4095 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 117.3689 113.9882 128.1641 118.3599 112.2814 129.2596 117.9559 117.7884 124.2084 119.8931 119.5543 120.5424 120.0796 125.0254 114.8935 121.172 119.9564 118.816 120.7716 118.6865 120.5365 121.3239 118.1778 120.4943 121.0409 118.5364 120.4195 119.8439 120.5634 119.5862 118.545 123.697 117.6338 120.7191 119.6249 119.6523 119.6375 120.4823 119.8687 116.9118 123.9057 119.1801 119.3743 123.4782 117.1465 120.8605 118.1765 120.9627 120.5966 121.6034 117.7899 118.6481 120.8731 120.4788 118.8024 120.771 120.426 119.177 118.9126 121.9097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 177.6876 0.9736 4.9728 -171.7412 -0.2538 -176.3533 171.2726 -4.8269 -0.6312 179.7397 175.4409 -4.1882 1.9459 -179.2068 -175.6587 3.1886 -4.0802 175.453 173.3572 -7.1096 -2.7655 174.4893 179.7932 -2.952 1.1486 -179.6919 -177.6871 1.4724 -1.2434 179.4005 177.5962 -1.7599 3.2062 -177.5158 -176.3724 2.9056 147.2545 -36.8642 -33.1909 142.6905 0.3461 179.6523 -176.9393 2.3668 -2.1516 178.7796 178.7045 -0.3643 -0.037 179.0409 -179.2984 -0.2205 -1.2348 179.9991 178.1093 -0.6568 1.712 -179.5142 -177.594 1.1798 -8.0031 171.6093 171.4258 -8.9617 179.9652 0.1468 0.508 -179.3104 -179.8921 -1.0726 -0.4753 178.3441 -0.1365 179.8937 179.6769 -0.293 0.0737 179.7969 -178.7898 0.9334 -179.9804 -0.2807 -0.0104 179.6893 -179.9879 0.3117 0.288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.121215 0.000000 6.746668 3.672211 0.000000 8.076784 2.296798 2.751361 0.000000 6.698882 2.737244 2.298125 1.406888 0.000000 10.589050 3.462101 4.202182 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AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.884348 0.000000 6.870133 4.765082 0.000000 8.290595 2.292681 2.674860 0.000000 6.916535 2.642604 2.297396 1.397020 0.000000 11.320458 3.730164 5.117331 3.069389 4.446867 0.000000 12.733930 4.915642 6.396948 4.457840 5.849055 1.454043 0.000000 10.633523 2.451663 4.975719 2.467767 3.741640 1.449698 2.488417 0.000000 10.865783 4.282323 4.511930 3.044308 4.286680 1.438100 2.476309 2.552242 0.000000 13.415013 5.122111 7.332268 5.165899 6.514056 2.499080 1.433176 2.848497 3.791242 0.000000 11.475071 2.885001 6.151753 3.617068 4.744467 2.473060 2.837603 1.404684 3.812951 2.439652 0.000000 13.561377 6.188397 6.984373 5.432193 6.807915 2.495806 1.434350 3.803137 2.832961 2.490109 4.271788 0.000000 12.851762 4.297903 7.239873 4.841119 6.064481 2.872552 2.459204 2.465719 4.306371 1.395454 1.423786 3.767629 0.000000 9.188930 1.280407 4.058463 1.385981 2.377574 2.614821 3.903904 1.497758 3.121645 4.338959 2.446958 5.106033 3.784938 0.000000 11.830652 5.675066 5.327282 4.341502 5.519885 2.470084 2.841380 3.820090 1.397419 4.273561 4.940152 2.441219 5.131259 4.516835 0.000000 13.157810 6.508642 6.531275 5.392251 6.677762 2.871812 2.463039 4.320192 2.456678 3.769006 5.133650 1.394913 4.920945 5.356814 1.429066 0.000000 4.632333 4.909146 2.446316 3.740703 2.455618 6.741469 8.137643 6.175889 6.309583 8.889671 7.168054 8.944989 8.478132 4.831984 7.327049 8.598483 0.000000 6.125861 4.022928 1.279296 2.385955 1.381270 5.308455 6.685019 4.851865 4.881218 7.486117 5.933834 7.466896 7.177773 3.635904 5.912982 7.144331 1.495646 0.000000 4.100783 6.269692 2.854915 4.866362 3.721417 7.751824 9.103791 7.327317 7.197212 9.927172 8.357360 9.788634 9.609232 6.075705 8.057833 9.330393 1.418625 2.483978 0.000000 4.100842 4.824338 3.738781 4.319636 2.924727 7.336449 8.757371 6.573736 7.031480 9.391564 7.430843 9.684813 8.817970 5.109443 8.157215 9.429853 1.420451 2.573877 2.448493 0.000000 2.792593 7.318887 4.262646 6.153290 4.908965 9.098605 10.468761 8.604387 8.551302 11.260697 9.583319 11.177634 10.875805 7.283646 9.416910 10.711322 2.459385 3.796193 1.409044 2.834130 0.000000 2.789138 6.118045 4.902331 5.728003 4.332086 8.745608 10.167614 7.968699 8.411740 10.789111 8.782273 11.086864 10.179537 6.494451 9.503008 10.799139 2.458837 3.855463 2.830062 1.410292 2.464214 0.000000 1.819935 7.231201 5.087379 6.489615 5.128436 9.515672 10.924846 8.861592 9.066585 11.627641 9.748400 11.746254 11.109349 7.438468 10.047080 11.359293 2.812402 4.306159 2.423875 2.427147 1.409197 1.409504 0.000000 9.874852 3.887932 3.751193 2.451110 3.489333 2.199053 3.473822 2.811138 1.093906 4.685655 4.197548 3.925137 4.972106 2.816978 2.150121 3.439034 5.385343 4.020704 6.293771 6.081400 7.614104 7.438574 8.091865 0.000000 14.488223 6.195494 8.312753 6.235926 7.592532 3.484823 2.182837 3.944757 4.656654 1.096443 3.439513 2.702409 2.168931 5.434364 4.893084 4.093066 9.948867 8.530567 10.953361 10.477851 12.299142 11.875650 12.697341 5.626154 0.000000 11.136918 2.541235 6.392981 3.834513 4.713143 3.454811 3.932117 2.150179 4.693583 3.433089 1.094565 5.366259 2.192463 2.582856 5.912148 6.201333 7.059593 5.979841 8.306001 7.148594 9.441457 8.434948 9.475621 4.897680 4.348203 0.000000 14.620424 7.087808 8.010936 6.453351 7.840783 3.481668 2.182267 4.668693 3.929308 2.700312 4.889950 1.096484 4.091239 6.053648 3.441367 2.167236 9.996165 8.512526 10.828439 10.736181 12.222874 12.141383 12.803019 5.021163 2.447735 5.968458 0.000000 13.538550 4.939776 8.165904 5.747400 6.889568 3.967067 3.454953 3.448296 5.400511 2.167746 2.182780 4.654894 1.094677 4.628572 6.198933 5.893888 9.280059 8.039543 10.431058 9.538660 11.659628 10.864061 11.833057 6.050131 2.509184 2.519721 4.792821 0.000000 11.662540 6.296331 5.297550 4.781894 5.784750 3.458817 3.936398 4.708408 2.160029 5.368081 5.919324 3.429545 6.201707 5.172174 1.095317 2.188778 7.305435 5.975406 7.911325 8.191813 9.231592 9.474865 9.920539 2.466440 5.968916 6.841355 4.342746 7.276405 0.000000 13.938370 7.584502 7.286587 6.389526 7.633716 3.966751 3.457844 5.415199 3.442848 4.654481 6.201423 2.166716 5.893097 6.429251 2.190908 1.095058 9.429993 7.995400 10.070541 10.317259 11.443453 11.663061 12.155630 4.332348 4.792074 7.277113 2.505609 6.814684 2.516390 0.000000 8.605461 3.261376 2.249007 1.026111 2.042092 2.933371 4.239863 2.765471 2.675547 5.111348 3.992009 5.024381 5.023740 2.175181 3.800855 4.853542 3.974419 2.487616 4.868472 4.830967 6.239606 6.210392 6.785871 2.182692 6.121405 4.403889 6.048479 5.989292 4.186626 5.787835 0.000000 6.797508 2.170267 3.271978 2.022798 1.026145 4.873742 6.254121 3.929885 4.894866 6.760596 4.730654 7.332581 6.128014 2.439592 6.203679 7.318652 2.766595 2.180555 4.156647 2.713586 5.153283 4.071341 5.094447 4.127308 7.852364 4.487578 8.340960 6.854346 6.531139 8.316389 2.897700 0.000000 4.976341 6.632851 2.481841 4.916321 4.004167 7.589821 8.873537 7.333415 6.953709 9.767094 8.418632 9.439097 9.578725 6.231578 7.679166 8.911533 2.162534 2.638290 1.094444 3.430413 2.184031 3.924216 3.426628 6.120731 10.748816 8.486504 10.454796 10.439901 7.480372 9.581278 4.688260 4.650610 0.000000 4.940998 4.011493 4.112179 3.977105 2.653449 6.881925 8.294851 5.999185 6.705714 8.840981 6.767717 9.307720 8.180980 4.503862 7.918819 9.152617 2.202262 2.845812 3.454391 1.095839 3.929402 2.151944 3.408980 5.785313 9.935195 6.411207 10.345225 8.859017 8.048955 10.091231 4.684377 2.096716 4.350383 0.000000 2.923480 8.343643 4.916271 7.046979 5.869673 9.919861 11.259056 9.505177 9.311368 12.090463 10.507030 11.893545 11.763403 8.236288 10.083805 11.365976 3.453702 4.666015 2.182289 3.927571 1.093490 3.451496 2.178245 8.395757 13.106509 10.403183 12.926423 12.560129 9.832115 12.038333 7.025393 6.188824 2.533229 5.022696 0.000000 2.916546 6.415410 5.875357 6.383863 5.005370 9.343437 10.761809 8.472000 9.084307 11.307385 9.190438 11.743142 10.608480 6.975843 10.225122 11.511718 3.453320 4.751509 3.923388 2.182259 3.450985 1.093398 2.177883 8.113089 12.399408 8.746812 12.790781 11.232809 10.231719 12.404542 6.980319 4.549578 5.017574 2.480827 4.348425 0.000000 0.7080673 0.0782350 0.0722146 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= 239 239 239 239 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 11225 LenP2D= 35455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1412.00036251996 -1411.87148946506 0.128873054896 -1412.25726472483 -0.385775259769 -1412.31061574330 -0.053351018471 -1412.39439083449 -0.083775091184 -1412.39833774143 -0.003946906947 -1412.39889585231 -0.000558110875 -1412.39898007882 -0.000084226507 -1412.39900324266 -0.000023163840 -1412.39904765194 -0.000044409279 -1412.39904655395 0.000001097985 -1412.39904819178 -0.000001637826 -1412.39904829990 -0.000000108118 -1412.39904838541 -0.000000085511 -1412.39904838696 -0.000000001556 -1412.39904838709 -0.000000000127 -1412.39904838716 -0.000000000068 -1412.39904838715 0.000000000006 -1412.39904839 18 1.407587007260e+03 -6.950117580937e+03 2.311207717917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.96142773e-01 3.48041283e-01 9.21456021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044941545 -0.000400035 -0.009749608 0.032080674 0.019626464 -0.059045342 -0.037117010 -0.057439652 -0.000333700 -0.009828022 -0.014369479 0.003907011 0.008574836 0.008025848 -0.012944167 0.009989183 -0.000085728 0.000422323 -0.017046934 -0.000952615 0.001848174 0.008675093 -0.009963114 0.000021237 0.014932044 0.013120463 -0.003251450 -0.007950277 -0.013879268 0.002224397 -0.007487673 0.013659087 -0.002248614 -0.008634227 0.014059986 -0.000719033 0.003920663 0.015992817 -0.002103955 -0.017575332 -0.014256566 0.060543382 -0.005799129 -0.016461144 0.001890599 0.006520856 -0.015969894 0.001147298 -0.010178215 0.000956018 0.001838185 0.027298526 0.058854000 0.008139684 -0.001685871 -0.006036337 0.005931122 -0.005523367 0.007015797 -0.004355977 0.001235988 -0.004831195 0.006350496 0.000782451 0.003851913 -0.006404872 -0.021780820 0.000922509 0.003966302 -0.001043448 -0.000719733 0.000865912 -0.003953473 -0.000174127 0.000339424 0.002437081 0.001089109 -0.000356671 -0.004855931 -0.000094031 0.000324821 -0.002790718 0.002785193 0.000112989 0.002571633 -0.001945123 -0.000155792 -0.002912489 -0.003430911 0.000590282 -0.001783960 0.007268319 -0.003094195 0.002784051 -0.006002444 0.004794135 -0.000713644 -0.000817593 0.001097668 -0.001535223 0.000697224 -0.000867693 0.002018498 -0.000696614 0.000829706 0.001432642 0.000600853 -0.001554078 0.060543382 0.015075803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1412.42696567118 -1412.42754778666 -0.000582115478 -1412.42754460945 0.000003177209 -1412.42754943329 -0.000004823839 -1412.42762875249 -0.000079319201 -1412.42762859868 0.000000153810 -1412.42762892214 -0.000000323457 -1412.42762902960 -0.000000107467 -1412.42762909643 -0.000000066824 -1412.42762909768 -0.000000001254 -1412.42762909784 -0.000000000157 -1412.42762909784 -0.000000000007 -1412.42762910 12 1.406492975997e+03 -6.837689039951e+03 2.255364939486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715322 -18.752411 -18.751549 -14.083179 -14.082539 -10.023547 -10.021523 -9.985370 -9.945684 -9.942489 -9.939908 -9.938689 -9.937319 -9.935986 -9.933112 -9.932237 -9.923853 -9.922368 -9.921239 -9.921014 -9.920649 -9.919988 -9.919563 -9.194327 -7.020095 -7.006451 -7.005906 -1.002510 -0.959222 -0.913244 -0.826988 -0.813645 -0.795366 -0.775571 -0.761415 -0.723087 -0.707978 -0.697118 -0.686898 -0.672830 -0.618356 -0.608607 -0.583383 -0.580400 -0.570254 -0.564272 -0.541941 -0.508247 -0.497633 -0.486758 -0.471748 -0.455881 -0.446509 -0.438790 -0.432856 -0.426513 -0.414775 -0.407816 -0.404334 -0.395055 -0.386805 -0.382214 -0.374894 -0.368848 -0.366087 -0.362950 -0.352948 -0.348155 -0.343831 -0.333661 -0.313561 -0.310505 -0.307698 -0.301960 -0.287445 -0.280203 -0.269344 -0.256500 -0.239598 -0.237806 -0.236020 -0.224242 -0.212811 -0.202842 -0.100827 -0.088304 -0.065923 -0.057223 -0.050107 -0.025685 -0.008348 0.001380 0.035081 0.043714 0.070269 0.084355 0.089236 0.093533 0.099279 0.104548 0.113939 0.119452 0.125191 0.133745 0.135552 0.138086 0.141672 0.149045 0.149584 0.167455 0.177053 0.184442 0.187711 0.197469 0.201453 0.209993 0.217157 0.219624 0.225341 0.239270 0.242148 0.247088 0.257483 0.261197 0.266283 0.272669 0.284910 0.286612 0.290288 0.291114 0.299947 0.310152 0.319890 0.320695 0.324785 0.326586 0.332683 0.337976 0.343120 0.349765 0.350582 0.358319 0.361771 0.364368 0.370074 0.371563 0.376257 0.378705 0.382906 0.386920 0.390824 0.391482 0.397274 0.401705 0.404921 0.410912 0.414621 0.420903 0.425779 0.435109 0.443522 0.446163 0.454323 0.454724 0.464444 0.476303 0.487301 0.498363 0.504825 0.514748 0.523632 0.547220 0.559939 0.571135 0.576814 0.588269 0.595544 0.604554 0.605277 0.616307 0.618631 0.631108 0.640504 0.658708 0.672385 0.676572 0.680000 0.698008 0.712366 0.715314 0.728872 0.743777 0.759113 0.771514 0.782579 0.787667 0.797559 0.818126 0.834035 0.861878 0.867381 0.888472 0.909718 0.926650 0.932757 0.936498 0.941061 0.951405 0.964429 0.974283 0.989361 0.994458 1.000316 1.021749 1.030913 1.041854 1.056317 1.091171 1.116027 1.131043 1.159629 1.171235 1.189577 1.203499 1.217694 1.229191 1.246943 1.262297 1.296455 1.315151 1.360518 1.428920 1.434399 1.462458 1.504644 1.674494 1.698080 5.862789 5.894758 5.897213 8.794012 22.239646 22.252423 22.459757 22.462743 22.517145 22.544041 22.550207 22.558629 22.577612 22.601767 22.636817 22.658764 22.673757 22.681062 22.712296 22.751077 22.754205 22.776396 31.412879 31.493761 41.543509 41.549226 217.695532 137.016881 29.117961 29.117867 22.044557 22.044739 15.956565 15.955955 15.956672 15.953935 15.954815 15.953917 15.954711 15.953153 15.954669 15.953594 15.954454 15.954172 15.954163 15.955302 15.955488 15.954005 15.955825 15.954134 21.398098 20.479053 20.497458 20.497730 2.101243 2.518331 2.598143 1.848370 1.567160 2.066777 2.225281 1.540682 1.655883 1.631613 2.018463 1.657509 1.678790 1.816620 1.654603 1.558699 1.538085 1.504872 1.564654 1.567675 1.384553 1.586661 1.252360 1.510656 1.222402 1.680666 1.466441 1.490292 1.337044 1.504252 1.371711 1.220376 1.305339 1.459572 1.519402 1.919715 1.854373 1.243775 1.444090 1.380838 1.822875 1.409972 1.510195 1.453921 1.446848 1.506527 1.396072 1.882945 2.384604 1.334707 1.162063 1.812631 1.606284 1.839516 2.255474 1.751671 1.802340 1.666579 1.641538 1.403159 1.460797 1.675495 2.656263 1.843656 2.023006 1.712517 1.797680 1.810636 1.760023 1.839028 1.305285 1.285896 1.562368 1.284895 1.702434 1.279471 1.317622 1.222193 1.279617 1.346328 1.692642 1.464396 1.380137 1.887564 1.323832 1.222200 1.246915 1.549867 1.138096 1.969663 1.220963 1.339162 1.253738 1.225637 1.382349 1.671280 1.539266 1.856042 1.419986 1.418867 1.494698 1.364006 1.417745 1.909789 1.352062 1.776324 1.865312 1.623850 1.756052 1.801189 1.737181 1.658750 1.778507 1.515203 2.003072 2.027638 1.693739 1.594016 1.617645 1.696774 1.831910 2.017756 1.854121 1.694329 1.939821 1.912737 1.968843 2.008313 1.609880 2.072221 2.523186 2.035657 1.967774 2.330621 1.914166 2.179622 2.235232 1.891835 1.769248 1.740270 2.585404 2.745983 2.510081 2.116666 1.967816 1.781003 2.211382 2.352263 2.370230 3.244955 2.408360 2.040756 2.497606 2.654072 3.314000 2.721009 2.343873 2.537945 3.093904 2.669939 2.476259 2.590578 2.784977 2.496368 2.509412 2.024880 2.693394 2.310164 2.680775 2.698408 2.467876 2.637612 2.705300 2.705832 2.841417 2.741875 2.841087 2.913048 2.907558 2.883881 2.963009 2.953669 2.915194 2.889194 2.957907 2.820764 3.003903 2.968598 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-0.08797 0.02915 0.00951 -0.00090 0.02878 0.01265 -0.00563 0.00249 -0.00202 0.07068 0.05878 -0.00387 0.01724 -0.00535 0.01021 0.02027 -0.04999 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97465 1.01031 1.08950 0.92817 1.78222 1.80266 1.80258 0.22883 0.22757 0.22747 0.66282 0.91949 0.91958 0.56664 0.96928 0.96202 1.13252 0.85920 0.96937 0.87493 1.25472 1.06495 1.05598 0.42632 0.33027 0.33862 1.13252 0.85920 0.97016 0.86990 1.26358 1.06516 1.04631 0.44060 0.33279 0.33361 1.15916 0.83110 0.83099 0.72315 0.86889 1.11544 1.11148 0.10162 0.28692 0.30623 1.15913 0.83110 0.82852 0.72547 0.87132 1.09933 1.13119 0.10428 0.26675 0.32560 1.17435 0.81376 0.74976 0.49813 0.90085 0.91643 0.78249 -0.13307 -0.06821 0.16617 1.17436 0.81382 0.75551 0.44349 0.90000 0.92609 0.77945 -0.29086 -0.07118 0.16919 1.17431 0.81384 0.74934 0.46348 0.87932 0.92816 0.80740 -0.05811 -0.14714 0.21853 1.17436 0.81399 0.75042 0.55768 0.93031 0.90925 0.78138 0.21185 0.01905 0.24233 1.17440 0.81399 0.75585 0.55839 0.92777 0.91838 0.76069 0.19215 0.09375 0.23528 1.17440 0.81399 0.75561 0.57472 0.91522 0.94254 0.74695 0.09236 0.14994 0.21222 1.17439 0.81400 0.75338 0.56089 0.92409 0.91933 0.76777 0.18352 0.08711 0.24043 1.17439 0.81413 0.75374 0.53252 0.90516 0.94149 0.76699 0.02019 0.10877 0.22314 1.17447 0.81395 0.78350 0.29493 0.91488 0.79804 0.79330 0.06955 0.10359 0.12029 1.17442 0.81411 0.75564 0.53739 0.89858 0.94274 0.76114 0.01619 0.13087 0.21853 1.17441 0.81414 0.75470 0.53519 0.90234 0.93887 0.76567 0.04101 0.09319 0.22379 1.17434 0.81394 0.75316 0.46169 0.89217 0.84943 0.87101 -0.05883 0.02399 -0.07159 1.17447 0.81405 0.78846 0.21518 0.91182 0.80192 0.79760 0.06721 0.10411 0.12871 1.17440 0.81402 0.75643 0.56593 0.91552 0.82413 0.86542 0.02947 0.19340 0.19528 1.17438 0.81404 0.75215 0.56073 0.92380 0.82573 0.86186 0.10145 0.17748 0.13428 1.17438 0.81409 0.75391 0.52707 0.93231 0.83078 0.85531 0.05227 0.15494 0.11384 1.17438 0.81409 0.75344 0.52231 0.90935 0.83760 0.87088 -0.00631 0.17852 0.16548 1.17453 0.81398 0.75564 0.63031 0.75845 0.87216 0.89486 -0.04048 0.14206 0.09473 0.51603 0.21580 0.51519 0.24158 0.51103 0.21599 0.51547 0.24376 0.51510 0.24856 0.51529 0.24944 0.51543 0.25045 0.47172 0.15149 0.47424 0.17034 0.50777 0.20935 0.51660 0.26127 0.51060 0.22756 0.51073 0.22793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.041639 -0.306866 -0.313820 -0.334980 -0.342697 0.199349 0.400134 0.170882 -0.390607 -0.430642 -0.377960 -0.424901 -0.240532 0.133488 -0.249602 -0.243301 0.290690 0.196474 -0.334011 -0.325916 -0.208885 -0.219727 -0.096224 0.268175 0.243231 0.272979 0.240775 0.236344 0.235271 0.234117 0.376786 0.355422 0.282884 0.222129 0.261840 0.261343 0.00000 -9.74653279e-01 -1.13541176e-01 1.93043830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4773 -0.2886 0.4907 2.5419 -125.0109 -134.5068 -145.2826 2.2380 -6.4207 1.5647 9.9225 0.4267 -10.3492 2.2380 -6.4207 1.5647 -400.5351 -24.3812 3.8263 -94.3918 -6.1944 46.7659 -23.9926 -7.1355 8.6780 -21.5067 -16396.3454 -1530.1588 -518.7225 -83.3805 112.9678 52.8095 202.8811 200.2193 197.6987 -2765.9835 -2815.6861 -395.6403 -94.8566 43.6945 23.6975 0 -1412.4276291 8.989E-9 3.471E-5 7.377161,0.3172185,-7.6943795,1.6639148,-4.7736618,1.1632996 C01 [X(C18H13Cl1N2O2)] -0.9746533 -0.1135412 0.1930438 @ -0.000062849 -0.000006132 0.000014890 0.000033305 0.000066243 -0.000104924 -0.000041329 -0.000061995 0.000076160 -0.000101611 -0.000059486 0.000058475 0.000047685 0.000048515 -0.000108631 0.000015626 0.000003172 -0.000012145 -0.000025023 0.000017485 0.000011481 0.000010697 -0.000046641 -0.000057210 -0.000006688 -0.000009562 0.000004626 0.000006696 -0.000025088 -0.000012219 -0.000030278 0.000021570 -0.000004967 0.000017997 -0.000015923 0.000005753 0.000037220 0.000008054 -0.000006357 -0.000047749 0.000006327 0.000145471 0.000016234 -0.000001831 0.000000588 -0.000009716 0.000016216 0.000003074 0.000035592 -0.000011116 0.000046185 0.000013935 -0.000012622 -0.000025495 0.000018229 -0.000001648 0.000007662 0.000036164 0.000044590 -0.000051538 -0.000041864 0.000007176 -0.000005293 -0.000013854 -0.000031056 0.000031746 0.000092705 0.000016946 -0.000028911 0.000008752 0.000018902 0.000011854 0.000001236 0.000014292 -0.000000486 0.000006290 -0.000001151 -0.000006659 -0.000001203 -0.000001355 0.000001510 -0.000011758 -0.000005372 -0.000009264 -0.000005596 -0.000003676 0.000007767 -0.000000850 0.000002632 0.000010317 0.000033789 0.000004148 -0.000004175 -0.000032447 0.000007334 0.000004993 -0.000001030 0.000001900 0.000003111 0.000001279 -0.000015438 -0.000000571 0.000006010 0.000002907 0.000004369 -0.000005597 0.000001685 -0.000011186 311.6577999999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258830 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22943.inp" -scrdir="/scratch/" chk=000258830-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 000258830 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000051 0.101963 0.028791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1763.4034950229 264 616 264 84 84 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.884348 0.000000 6.870133 4.765082 0.000000 8.290595 2.292682 2.674860 0.000000 6.916536 2.642604 2.297396 1.397020 0.000000 11.320457 3.730164 5.117330 3.069388 4.446866 0.000000 12.733930 4.915642 6.396947 4.457839 5.849055 1.454043 0.000000 10.633523 2.451663 4.975718 2.467766 3.741639 1.449698 2.488417 0.000000 10.865783 4.282324 4.511930 3.044308 4.286681 1.438100 2.476309 2.552242 0.000000 13.415013 5.122111 7.332268 5.165899 6.514056 2.499080 1.433176 2.848498 3.791242 0.000000 11.475070 2.885000 6.151752 3.617067 4.744466 2.473060 2.837603 1.404684 3.812951 2.439652 0.000000 13.561377 6.188397 6.984373 5.432192 6.807914 2.495806 1.434350 3.803137 2.832960 2.490109 4.271788 0.000000 12.851762 4.297903 7.239873 4.841118 6.064481 2.872552 2.459203 2.465719 4.306371 1.395454 1.423786 3.767629 0.000000 9.188930 1.280408 4.058463 1.385982 2.377574 2.614821 3.903904 1.497758 3.121645 4.338959 2.446957 5.106033 3.784937 0.000000 11.830652 5.675066 5.327281 4.341502 5.519885 2.470084 2.841381 3.820090 1.397418 4.273562 4.940152 2.441219 5.131259 4.516835 0.000000 13.157809 6.508642 6.531274 5.392250 6.677761 2.871812 2.463039 4.320191 2.456678 3.769006 5.133649 1.394912 4.920944 5.356813 1.429066 0.000000 4.632333 4.909147 2.446317 3.740703 2.455619 6.741469 8.137643 6.175889 6.309584 8.889671 7.168053 8.944989 8.478132 4.831985 7.327048 8.598483 0.000000 6.125860 4.022929 1.279296 2.385956 1.381271 5.308455 6.685019 4.851866 4.881219 7.486117 5.933834 7.466896 7.177773 3.635905 5.912982 7.144331 1.495646 0.000000 4.100783 6.269692 2.854916 4.866363 3.721417 7.751824 9.103791 7.327316 7.197212 9.927172 8.357359 9.788634 9.609231 6.075705 8.057833 9.330393 1.418625 2.483978 0.000000 4.100842 4.824338 3.738781 4.319636 2.924727 7.336449 8.757371 6.573736 7.031481 9.391564 7.430843 9.684813 8.817970 5.109443 8.157215 9.429852 1.420451 2.573876 2.448493 0.000000 2.792593 7.318887 4.262647 6.153290 4.908965 9.098605 10.468761 8.604387 8.551302 11.260697 9.583318 11.177634 10.875805 7.283646 9.416910 10.711322 2.459385 3.796193 1.409044 2.834130 0.000000 2.789137 6.118046 4.902332 5.728003 4.332087 8.745609 10.167614 7.968699 8.411741 10.789112 8.782273 11.086864 10.179537 6.494452 9.503009 10.799139 2.458837 3.855463 2.830062 1.410293 2.464214 0.000000 1.819934 7.231202 5.087380 6.489616 5.128437 9.515672 10.924846 8.861593 9.066586 11.627642 9.748401 11.746254 11.109350 7.438469 10.047080 11.359293 2.812402 4.306159 2.423875 2.427148 1.409196 1.409504 0.000000 9.874852 3.887933 3.751193 2.451110 3.489333 2.199053 3.473821 2.811137 1.093907 4.685655 4.197547 3.925137 4.972106 2.816979 2.150120 3.439033 5.385344 4.020705 6.293772 6.081400 7.614104 7.438575 8.091866 0.000000 14.488223 6.195494 8.312753 6.235926 7.592532 3.484824 2.182837 3.944758 4.656654 1.096444 3.439514 2.702408 2.168931 5.434364 4.893084 4.093066 9.948868 8.530568 10.953361 10.477851 12.299143 11.875651 12.697342 5.626154 0.000000 11.136918 2.541234 6.392980 3.834512 4.713142 3.454811 3.932117 2.150180 4.693583 3.433089 1.094566 5.366259 2.192464 2.582856 5.912148 6.201332 7.059593 5.979841 8.306001 7.148594 9.441457 8.434948 9.475622 4.897681 4.348204 0.000000 14.620424 7.087808 8.010936 6.453351 7.840783 3.481668 2.182267 4.668693 3.929308 2.700311 4.889950 1.096484 4.091238 6.053648 3.441368 2.167236 9.996165 8.512527 10.828439 10.736181 12.222874 12.141383 12.803020 5.021163 2.447734 5.968458 0.000000 13.538550 4.939776 8.165903 5.747400 6.889567 3.967067 3.454952 3.448297 5.400511 2.167746 2.182781 4.654893 1.094677 4.628572 6.198933 5.893887 9.280059 8.039544 10.431058 9.538661 11.659628 10.864062 11.833058 6.050131 2.509184 2.519722 4.792820 0.000000 11.662539 6.296331 5.297549 4.781893 5.784750 3.458818 3.936399 4.708408 2.160029 5.368081 5.919324 3.429545 6.201707 5.172174 1.095317 2.188779 7.305435 5.975406 7.911325 8.191813 9.231592 9.474865 9.920539 2.466440 5.968916 6.841355 4.342747 7.276405 0.000000 13.938370 7.584502 7.286586 6.389525 7.633716 3.966752 3.457844 5.415199 3.442848 4.654482 6.201423 2.166717 5.893097 6.429251 2.190908 1.095059 9.429993 7.995400 10.070541 10.317259 11.443453 11.663061 12.155630 4.332348 4.792074 7.277113 2.505609 6.814684 2.516391 0.000000 8.605462 3.261377 2.249006 1.026111 2.042092 2.933371 4.239862 2.765470 2.675548 5.111348 3.992009 5.024381 5.023740 2.175181 3.800855 4.853541 3.974420 2.487617 4.868472 4.830967 6.239606 6.210392 6.785872 2.182693 6.121405 4.403889 6.048479 5.989292 4.186626 5.787835 0.000000 6.797507 2.170268 3.271978 2.022798 1.026144 4.873741 6.254121 3.929885 4.894866 6.760597 4.730654 7.332581 6.128015 2.439592 6.203679 7.318652 2.766595 2.180555 4.156647 2.713586 5.153282 4.071341 5.094447 4.127308 7.852365 4.487578 8.340960 6.854347 6.531139 8.316389 2.897700 0.000000 4.976341 6.632850 2.481841 4.916321 4.004166 7.589820 8.873536 7.333414 6.953709 9.767094 8.418630 9.439096 9.578724 6.231578 7.679166 8.911532 2.162534 2.638289 1.094444 3.430413 2.184031 3.924216 3.426628 6.120731 10.748816 8.486503 10.454796 10.439900 7.480372 9.581278 4.688260 4.650608 0.000000 4.940998 4.011493 4.112179 3.977105 2.653449 6.881924 8.294851 5.999185 6.705715 8.840981 6.767716 9.307719 8.180980 4.503862 7.918819 9.152616 2.202262 2.845812 3.454391 1.095839 3.929402 2.151945 3.408981 5.785314 9.935195 6.411206 10.345225 8.859017 8.048955 10.091231 4.684377 2.096716 4.350383 0.000000 2.923481 8.343644 4.916271 7.046980 5.869673 9.919860 11.259056 9.505177 9.311368 12.090463 10.507030 11.893545 11.763403 8.236288 10.083805 11.365976 3.453703 4.666015 2.182290 3.927571 1.093491 3.451497 2.178245 8.395757 13.106509 10.403183 12.926424 12.560129 9.832114 12.038333 7.025394 6.188824 2.533230 5.022697 0.000000 2.916545 6.415411 5.875358 6.383864 5.005371 9.343437 10.761809 8.472000 9.084308 11.307386 9.190438 11.743142 10.608481 6.975844 10.225122 11.511718 3.453320 4.751509 3.923389 2.182259 3.450985 1.093398 2.177884 8.113090 12.399408 8.746812 12.790781 11.232809 10.231719 12.404542 6.980320 4.549578 5.017574 2.480827 4.348425 0.000000 C18H13ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7080673 0.0782350 0.0722146 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= 14196 NPrTT= 72911 LenC2= 11225 LenP2D= 35455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1412.00970193335 -1411.68053553615 0.329166397205 -1412.30679919915 -0.626263663005 -1412.38581059162 -0.079011392466 -1412.42147704381 -0.035666452196 -1412.42655206371 -0.005075019899 -1412.42746983088 -0.000917767166 -1412.42752469595 -0.000054865069 -1412.42755567107 -0.000030975127 -1412.42759526456 -0.000039593488 -1412.42758961277 0.000005651795 -1412.42759604712 -0.000006434351 -1412.42759601869 0.000000028423 -1412.42759619058 -0.000000171887 -1412.42759619445 -0.000000003869 -1412.42759619461 -0.000000000161 -1412.42759619469 -0.000000000078 -1412.42759619464 0.000000000053 -1412.42759619 18 1.406493086978e+03 -6.837689322907e+03 2.255365144712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133313. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.28D+02 1.94D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.09D+02 2.10D+00. 108 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.01D+00 1.78D-01. 108 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 8.77D-04 3.66D-03. 92 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.65D-07 3.69D-05. 20 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.44D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.11D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.449 -2.265 241.423 15.278 3.880 111.660 658.627 -7.739 578.951 46.754 30.185 204.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3145.400S 2018-02-21T20:20:52.000+01:00 -100.71533 -18.75242 -18.75155 -14.08317 -14.08254 -10.02355 -10.02152 -9.98537 -9.94569 -9.94249 -9.93990 -9.93869 -9.93731 -9.93599 -9.93310 -9.93224 -9.92385 -9.92236 -9.92124 -9.92101 -9.92064 -9.91998 -9.91956 -9.19433 -7.02010 -7.00645 -7.00591 -1.00251 -0.95922 -0.91324 -0.82699 -0.81364 -0.79536 -0.77557 -0.76141 -0.72309 -0.70798 -0.69712 -0.68690 -0.67283 -0.61835 -0.60861 -0.58338 -0.58040 -0.57025 -0.56427 -0.54194 -0.50825 -0.49763 -0.48675 -0.47175 -0.45588 -0.44651 -0.43879 -0.43286 -0.42651 -0.41478 -0.40781 -0.40433 -0.39505 -0.38680 -0.38221 -0.37490 -0.36885 -0.36609 -0.36295 -0.35295 -0.34816 -0.34383 -0.33366 -0.31356 -0.31050 -0.30770 -0.30196 -0.28745 -0.28020 -0.26934 -0.25650 -0.23960 -0.23781 -0.23602 -0.22424 -0.21281 -0.20284 -0.10083 -0.08830 -0.06592 -0.05722 -0.05011 -0.02569 -0.00835 0.00138 0.03508 0.04371 0.07027 0.08436 0.08924 0.09353 0.09929 0.10456 0.11394 0.11945 0.12520 0.13374 0.13555 0.13807 0.14167 0.14905 0.14958 0.16745 0.17705 0.18443 0.18772 0.19749 0.20146 0.21001 0.21716 0.21966 0.22533 0.23927 0.24215 0.24711 0.25749 0.26122 0.26628 0.27272 0.28492 0.28663 0.29032 0.29114 0.29995 0.31015 0.31991 0.32071 0.32478 0.32659 0.33270 0.33796 0.34310 0.34977 0.35059 0.35831 0.36178 0.36439 0.37007 0.37158 0.37624 0.37870 0.38292 0.38692 0.39082 0.39147 0.39726 0.40170 0.40492 0.41093 0.41462 0.42090 0.42579 0.43507 0.44351 0.44615 0.45433 0.45474 0.46445 0.47629 0.48729 0.49836 0.50483 0.51475 0.52365 0.54722 0.55995 0.57115 0.57680 0.58826 0.59554 0.60455 0.60527 0.61630 0.61863 0.63109 0.64050 0.65870 0.67239 0.67659 0.68001 0.69801 0.71237 0.71532 0.72888 0.74377 0.75906 0.77152 0.78258 0.78768 0.79754 0.81814 0.83404 0.86188 0.86738 0.88847 0.90972 0.92665 0.93276 0.93651 0.94107 0.95143 0.96446 0.97429 0.98937 0.99446 1.00033 1.02174 1.03092 1.04187 1.05634 1.09115 1.11606 1.13107 1.15965 1.17126 1.18959 1.20352 1.21772 1.22921 1.24694 1.26231 1.29647 1.31516 1.36051 1.42891 1.43439 1.46246 1.50465 1.67448 1.69808 5.86281 5.89478 5.89721 8.79401 22.23965 22.25243 22.45976 22.46275 22.51715 22.54404 22.55021 22.55864 22.57762 22.60177 22.63682 22.65877 22.67376 22.68107 22.71230 22.75108 22.75421 22.77640 31.41288 31.49376 41.54351 41.54922 217.69553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.041643 -0.306826 -0.313794 -0.334981 -0.342645 0.199270 0.400333 0.170990 -0.390584 -0.430690 -0.378049 -0.424978 -0.240529 0.133368 -0.249695 -0.243268 0.290607 0.196414 -0.334010 -0.325837 -0.208812 -0.219759 -0.096236 0.268185 0.243237 0.272996 0.240785 0.236344 0.235315 0.234094 0.376808 0.355418 0.282883 0.222117 0.261821 0.261351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C -0.041643 -0.306826 -0.313794 0.041827 0.012773 0.199270 0.400333 0.170990 -0.122399 -0.187453 -0.105053 -0.184193 -0.004185 0.133368 -0.014380 -0.009174 0.290607 0.196414 -0.051127 -0.103720 0.053009 0.041592 -0.096236 0.00000 9.78684509e-01 1.63769703e-01 1.24922559e-01 4.04449280e+02 -2.26477277e+00 2.41423300e+02 1.52775882e+01 3.87968536e+00 1.11660194e+02 -4.2329 -1.6879 0.0018 0.0020 0.0022 2.6528 15.0124 20.0660 32.5399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9513 20.0581 32.5343 39.8013 73.9618 81.6487 108.3268 131.4986 168.8743 179.4922 187.3373 226.4109 250.1729 283.6021 304.2182 317.1554 336.1597 340.2500 404.2760 413.6882 430.8630 471.5521 472.2493 483.9280 500.7230 508.1466 525.0003 568.0215 602.6309 616.0672 623.7666 637.0541 651.4090 672.9727 702.2364 717.5164 734.2352 760.9731 765.2993 788.1059 789.1496 821.3391 828.3936 836.7963 852.2206 891.1395 912.3492 941.5500 949.7398 974.6229 989.3372 994.9994 998.6150 1001.0664 1005.9595 1031.7681 1049.3005 1073.3475 1078.3791 1113.1684 1130.5945 1154.4547 1179.7023 1186.2969 1193.3538 1215.8496 1236.8193 1237.3628 1264.5922 1292.4863 1304.9935 1368.3560 1370.2005 1393.1426 1398.8193 1410.3402 1415.4315 1439.7816 1453.6969 1478.2418 1510.6945 1520.5098 1529.0600 1562.1889 1585.5287 1592.3045 1596.9000 1600.4198 1630.2726 3125.9579 3129.1242 3136.1564 3139.0482 3150.8144 3156.2436 3158.9561 3168.8538 3170.0354 3174.2824 3178.8132 3482.2921 3496.3025 3.9782 9.1111 6.8686 7.3472 7.4287 7.2765 10.0180 5.9209 5.8374 4.3144 9.3581 4.9054 6.9744 6.2942 10.9294 6.9924 8.4384 5.6914 2.8407 3.9003 4.4343 3.5692 3.4890 5.0679 6.7948 4.3551 6.9626 3.2392 1.5396 1.3233 5.6243 3.0641 5.9721 3.4739 6.8914 2.9245 3.2356 1.5349 6.9163 3.4420 2.3048 1.4030 1.7860 4.7319 1.4706 1.6110 5.6143 1.4003 1.3829 1.3816 1.3598 1.4335 4.0392 1.3527 4.6522 2.5785 3.2173 2.8214 2.1350 1.3839 2.1157 1.3703 1.1457 1.2067 1.2921 2.3509 2.0624 1.6607 1.7802 1.6847 1.5468 2.4002 4.8177 3.4655 3.3713 5.2999 3.2949 2.4235 2.4431 2.4891 4.6242 3.3468 4.1347 6.7258 7.4379 6.1760 6.2457 6.0342 6.5222 1.0871 1.0875 1.0895 1.0889 1.0918 1.0942 1.0889 1.0985 1.0994 1.0955 1.0973 1.0793 1.0797 0.0005 0.0022 0.0043 0.0069 0.0239 0.0286 0.0693 0.0603 0.0981 0.0819 0.1935 0.1482 0.2572 0.2983 0.5960 0.4144 0.5618 0.3882 0.2735 0.3933 0.4850 0.4676 0.4585 0.6993 1.0037 0.6626 1.1307 0.6158 0.3294 0.2959 1.2893 0.7327 1.4931 0.9270 2.0023 0.8871 1.0277 0.5237 2.3866 1.2596 0.8457 0.5577 0.7221 1.9522 0.6293 0.7538 2.7534 0.7314 0.7350 0.7732 0.7842 0.8361 2.3732 0.7987 2.7737 1.6173 2.0871 1.9151 1.4628 1.0104 1.5934 1.0760 0.9394 1.0005 1.0841 2.0476 1.8588 1.4981 1.6773 1.6582 1.5520 2.6478 5.3292 3.9628 3.8866 6.2111 3.8893 2.9599 3.0419 3.2047 6.2179 4.5589 5.6956 9.6708 11.0166 9.2260 9.3840 9.1063 10.2132 6.2587 6.2736 6.3137 6.3216 6.3864 6.4223 6.4020 6.4991 6.5091 6.5038 6.5329 7.7113 7.7763 0.0637 0.1931 1.2159 0.0513 0.3566 1.0907 10.9648 1.4266 3.6727 2.5513 9.8640 11.5385 1.2294 1.8451 1.2518 3.8529 1.0037 42.0393 0.3958 1.3124 4.6087 8.3095 9.7298 2.4545 34.3527 19.0152 0.8172 12.7157 45.2285 134.2289 8.1314 0.2208 12.2191 15.7650 9.3950 0.6453 25.9218 1.9565 15.6087 21.3024 55.6027 22.3623 41.7083 12.5167 39.7148 7.8480 1.4982 0.2883 0.1826 1.3230 1.8198 2.7386 51.4135 0.8440 0.3734 5.2366 5.1370 30.0010 40.9205 21.0688 2.3549 0.2094 0.2691 12.5726 2.5972 2.6918 13.0444 3.3973 10.0980 4.6728 0.5009 91.9364 13.1639 330.2845 61.5606 28.8895 637.1355 5.4558 58.5886 38.0826 78.7969 54.3954 194.6037 15.2789 11.0627 16.0002 13.3535 65.8312 1.2533 1.3074 3.6584 11.3329 7.8700 14.1452 25.7361 0.1587 25.7481 11.2704 2.8047 2.5543 16.0329 137.7414 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 -0.02 -0.02 0.01 0.05 -0.01 0.01 0.06 0.00 0.03 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 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