Gaussian 09 GINC-KIMIK2035 CBGUSER 000295306 EM64L-G09RevD.01 23-Apr-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 257.63029999999986 0 1 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14109.inp" -scrdir="/scratch/" chk=000295306.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 000295306 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 35 16 14 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 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 12 8 4 5 8 6 7 20 10 11 21 22 23 24 25 26 9 12 13 14 27 15 28 17 18 29 16 30 16 31 32 19 33 19 34 35 1.7244 1.2185 1.5061 1.4499 1.4028 1.5309 1.5305 1.1294 1.4046 1.4047 1.0958 1.0962 1.0972 1.0963 1.0962 1.0964 1.5012 1.3983 1.4008 1.3965 1.0901 1.3969 1.0883 1.3965 1.3981 1.0908 1.399 1.0896 1.3987 1.0894 1.0883 1.3983 1.0897 1.3998 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 7 3 3 10 4 4 4 21 21 22 4 4 4 24 24 25 2 2 3 8 8 12 5 5 14 5 5 15 1 1 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 5 8 8 6 7 20 7 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 3 9 9 12 13 13 14 27 27 15 28 28 9 17 17 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 118.5649 119.4135 121.7573 110.3252 110.2861 106.2364 111.6598 109.0751 109.0951 119.9771 119.2821 120.7408 110.8026 112.3054 111.2932 107.3899 107.3295 107.4859 111.4338 110.6184 112.3006 107.3845 107.587 107.2838 120.6387 122.9128 116.415 120.7635 120.1661 119.0081 119.2549 120.1765 120.5672 119.2302 120.2285 120.5413 119.2286 119.0665 121.7048 119.9295 119.7543 120.3159 120.3697 119.6781 119.9521 120.3802 119.6982 119.9215 120.0232 119.9814 119.9952 118.6997 120.4913 120.8088 120.2943 119.7941 119.9114 120.3633 119.6678 119.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 3 3 11 11 3 3 10 10 2 2 3 3 8 8 13 13 8 8 12 12 5 5 27 27 5 5 28 28 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 7 20 6 7 20 10 11 10 11 2 9 2 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 12 13 12 13 1 17 1 17 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 35 63.0176 -60.7998 -178.8927 -111.1828 124.9998 6.9069 -90.7231 89.2814 83.3348 -96.6607 -4.8752 177.1672 -178.8839 3.1585 175.5855 -64.3198 56.2413 -61.3952 58.6995 179.2606 59.2532 179.3479 -60.091 -55.9166 -175.3001 64.8709 -178.9583 61.6582 -58.1708 60.4051 -58.9785 -178.8074 179.7246 -0.7089 -0.28 179.2865 -179.6479 0.3823 0.3566 -179.6131 86.3298 -90.7719 -95.7635 87.1348 2.7964 -177.281 179.9312 -0.1462 177.3296 -2.4622 0.1773 -179.6145 0.0065 179.9023 -179.5583 0.3375 -0.1605 179.9435 179.8091 -0.0869 179.9685 -0.2141 0.0458 179.8632 -0.1117 -179.9569 179.679 -0.1663 0.1868 -179.96 -179.7087 0.1445 -0.1087 -179.9619 179.787 -0.0661 0.0234 179.9248 -179.7935 0.108 0.0099 -179.8912 179.855 -0.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10414 LenP2D= 34011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.56D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00265 0.00326 0.00366 0.01303 0.01403 0.01530 0.01743 0.01836 0.01974 0.02061 0.02078 0.02090 0.02099 0.02099 0.02103 0.02106 0.02111 0.02116 0.02118 0.02121 0.02123 0.02149 0.02200 0.02948 0.04047 0.04690 0.04949 0.05387 0.05424 0.05685 0.05738 0.05984 0.13620 0.14288 0.15643 0.15882 0.15971 0.15995 0.15997 0.16000 0.16000 0.16001 0.16006 0.16006 0.16016 0.16017 0.16077 0.16168 0.17875 0.18532 0.21755 0.21903 0.22000 0.22344 0.22651 0.23778 0.24588 0.24660 0.25030 0.26142 0.27478 0.28429 0.28809 0.29984 0.30582 0.31721 0.32712 0.33737 0.34037 0.34094 0.34097 0.34141 0.34317 0.34637 0.34744 0.34776 0.34844 0.34865 0.34877 0.34889 0.34986 0.35010 0.35621 0.38756 0.41139 0.41540 0.41733 0.41845 0.44261 0.45129 0.45363 0.45597 0.45690 0.45870 0.45929 0.46184 0.47624 0.82503 RFO step: Lambda=-1.11866761D-07. 1 2 3 0.00226943 0.00000218 0.00000000 0.00000124 0.00000033 0.00000033 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 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 3.45632 2.39873 2.84554 2.74103 2.64220 2.91787 2.91692 2.08834 2.67796 2.67712 2.08819 2.08836 2.08649 2.08733 2.08875 2.08780 2.86497 2.66726 2.68087 2.66821 2.07020 2.66899 2.06840 2.65919 2.66604 2.07021 2.67236 2.07023 2.67258 2.07053 2.07023 2.67114 2.06686 2.67141 2.06893 2.06943 2.08322 2.05667 2.13109 1.93556 1.96112 1.80465 1.95541 1.90132 1.89862 2.09331 2.10067 2.08911 1.91244 1.94752 1.93595 1.88492 1.88650 1.89479 1.93943 1.90622 1.95115 1.88406 1.90156 1.87926 2.14401 2.09625 2.04179 2.13591 2.08897 2.05269 2.09538 2.08215 2.10564 2.09534 2.08621 2.10145 2.08823 2.05776 2.13685 2.11311 2.07319 2.09683 2.09879 2.08772 2.09668 2.09865 2.08868 2.09580 2.08904 2.09716 2.09698 2.07598 2.09543 2.11177 2.09339 2.09171 2.09808 2.09431 2.08546 2.10342 1.00049 -1.20309 3.03589 -1.97747 2.10213 0.05793 -1.75764 1.36907 1.21307 -1.94341 -0.04576 -3.13608 -3.01895 0.17391 3.05763 -1.13884 0.97620 -1.01880 1.06792 -3.10023 1.08267 -3.11380 -0.99876 -0.92739 -3.00399 1.20131 -3.12020 1.08638 -0.99151 1.05995 -1.01666 -3.09454 3.13292 -0.01427 0.00612 -3.14106 -3.12290 0.03975 0.00383 -3.11670 1.24163 -1.78358 -1.94975 1.30823 0.14170 -3.02899 -3.11399 -0.00149 3.02585 -0.10434 -0.00485 -3.13503 -0.01194 3.13268 3.13532 -0.00324 -0.00803 -3.13767 3.11232 -0.01733 3.12105 -0.01994 0.00806 -3.13292 0.00448 -3.13565 3.13451 -0.00562 0.00775 -3.13812 -3.13689 0.00042 0.00224 -3.13507 3.13184 -0.00547 -0.00834 3.13489 3.13263 -0.00732 0.00225 -3.14099 -3.14080 -0.00086 0.00004 0.00009 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00007 0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00024 -0.00008 0.00009 0.00012 0.00010 -0.00015 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00005 0.00007 0.00003 0.00000 0.00007 -0.00004 0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00003 -0.00013 0.00012 0.00000 -0.00005 0.00012 -0.00006 -0.00010 0.00006 0.00004 0.00009 0.00002 0.00013 -0.00004 -0.00007 -0.00013 0.00004 0.00010 0.00006 -0.00008 0.00000 -0.00013 0.00015 -0.00009 -0.00006 0.00012 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00013 -0.00007 -0.00005 -0.00003 0.00008 -0.00004 0.00008 -0.00004 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00007 0.00005 0.00002 0.00007 0.00000 -0.00007 0.00000 0.00009 -0.00009 -0.00162 -0.00156 -0.00154 -0.00100 -0.00094 -0.00092 -0.00180 -0.00162 -0.00245 -0.00227 0.00009 -0.00002 0.00073 0.00062 -0.00035 -0.00034 -0.00040 -0.00033 -0.00031 -0.00037 -0.00036 -0.00034 -0.00040 0.00024 0.00025 0.00031 0.00035 0.00036 0.00042 0.00028 0.00028 0.00034 0.00011 0.00029 -0.00007 0.00011 -0.00004 0.00011 0.00014 0.00029 -0.00070 -0.00098 -0.00059 -0.00087 -0.00010 0.00000 0.00017 0.00027 0.00005 -0.00005 -0.00023 -0.00033 -0.00007 0.00003 -0.00025 -0.00015 -0.00008 -0.00011 -0.00022 -0.00026 -0.00004 -0.00005 -0.00014 -0.00014 0.00006 0.00002 0.00016 0.00011 0.00013 0.00012 0.00003 0.00002 -0.00006 -0.00005 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00008 0.00008 0.00013 0.00012 -0.00001 0.00018 -0.00003 -0.00005 -0.00002 0.00009 0.00002 -0.00003 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00008 0.00007 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00015 -0.00026 0.00013 0.00004 0.00007 -0.00011 0.00012 0.00000 0.00006 -0.00005 -0.00005 -0.00006 -0.00019 0.00007 0.00014 0.00010 -0.00008 -0.00002 0.00004 0.00003 0.00000 0.00004 0.00004 -0.00019 0.00015 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00008 0.00004 0.00015 -0.00009 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0.00001 0.00001 0.00000 -0.00011 0.00012 0.00013 0.00005 0.00000 0.00007 -0.00004 0.00006 0.00001 0.00000 0.00004 0.00001 0.00003 0.00002 0.00001 0.00009 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00019 -0.00038 0.00025 0.00004 0.00002 0.00001 0.00006 -0.00011 0.00012 0.00000 0.00003 -0.00004 -0.00006 0.00003 0.00006 -0.00003 -0.00005 0.00007 0.00010 -0.00005 0.00000 -0.00009 0.00019 -0.00028 0.00009 0.00010 -0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00010 -0.00012 0.00003 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00144 -0.00136 -0.00157 -0.00017 -0.00008 -0.00030 -0.00263 -0.00224 -0.00394 -0.00355 0.00042 0.00058 0.00171 0.00188 -0.00005 -0.00001 -0.00011 0.00000 0.00003 -0.00007 0.00010 0.00013 0.00003 0.00080 0.00084 0.00084 0.00110 0.00114 0.00114 0.00103 0.00107 0.00107 0.00029 0.00044 -0.00009 0.00006 -0.00024 0.00009 0.00014 0.00047 -0.00249 -0.00271 -0.00263 -0.00285 0.00005 0.00043 0.00027 0.00065 -0.00018 -0.00033 -0.00040 -0.00055 -0.00005 0.00018 -0.00020 0.00003 -0.00005 -0.00004 -0.00038 -0.00037 -0.00003 -0.00003 -0.00040 -0.00040 -0.00008 0.00000 0.00008 0.00015 0.00014 0.00013 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00010 -0.00004 -0.00010 -0.00004 0.00034 0.00027 0.00026 0.00020 3.45655 2.39883 2.84560 2.74110 2.64228 2.91781 2.91695 2.08832 2.67798 2.67720 2.08819 2.08836 2.08650 2.08733 2.08876 2.08780 2.86486 2.66738 2.68101 2.66826 2.07020 2.66907 2.06836 2.65926 2.66605 2.07022 2.67240 2.07024 2.67262 2.07055 2.07025 2.67123 2.06683 2.67142 2.06894 2.06945 2.08319 2.05670 2.13091 1.93517 1.96138 1.80469 1.95543 1.90133 1.89868 2.09320 2.10079 2.08911 1.91247 1.94748 1.93590 1.88495 1.88656 1.89476 1.93938 1.90629 1.95125 1.88401 1.90157 1.87917 2.14420 2.09597 2.04188 2.13601 2.08896 2.05262 2.09539 2.08214 2.10564 2.09532 2.08625 2.10141 2.08833 2.05764 2.13687 2.11314 2.07321 2.09678 2.09880 2.08772 2.09666 2.09866 2.08869 2.09577 2.08902 2.09717 2.09698 2.07597 2.09544 2.11177 2.09343 2.09170 2.09806 2.09430 2.08551 2.10337 0.99905 -1.20445 3.03432 -1.97764 2.10205 0.05763 -1.76027 1.36682 1.20914 -1.94696 -0.04533 -3.13550 -3.01723 0.17579 3.05758 -1.13885 0.97609 -1.01880 1.06795 -3.10030 1.08276 -3.11367 -0.99873 -0.92659 -3.00315 1.20215 -3.11910 1.08752 -0.99037 1.06097 -1.01559 -3.09348 3.13322 -0.01382 0.00603 -3.14101 -3.12315 0.03983 0.00397 -3.11623 1.23914 -1.78629 -1.95238 1.30538 0.14175 -3.02856 -3.11372 -0.00084 3.02566 -0.10467 -0.00525 -3.13558 -0.01200 3.13286 3.13512 -0.00321 -0.00808 -3.13772 3.11194 -0.01770 3.12102 -0.01997 0.00766 -3.13332 0.00441 -3.13565 3.13459 -0.00547 0.00789 -3.13799 -3.13698 0.00032 0.00215 -3.13515 3.13174 -0.00556 -0.00845 3.13485 3.13253 -0.00736 0.00259 -3.14072 -3.14054 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.008753 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.238318e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 12 8 4 5 8 6 7 20 10 11 21 22 23 24 25 26 9 12 13 14 27 15 28 17 18 29 16 30 16 31 32 19 33 19 34 35 1.829 1.2694 1.5058 1.4505 1.3982 1.5441 1.5436 1.1051 1.4171 1.4167 1.105 1.1051 1.1041 1.1046 1.1053 1.1048 1.5161 1.4115 1.4187 1.412 1.0955 1.4124 1.0946 1.4072 1.4108 1.0955 1.4142 1.0955 1.4143 1.0957 1.0955 1.4135 1.0937 1.4136 1.0948 1.0951 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 3 6 6 7 3 3 10 4 4 4 21 21 22 4 4 4 24 24 25 2 2 3 8 8 12 5 5 14 5 5 15 1 1 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 5 8 8 6 7 20 7 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 3 9 9 12 13 13 14 27 27 15 28 28 9 17 17 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 119.3598 117.8386 122.1026 110.8992 112.3641 103.3988 112.0366 108.9374 108.7828 119.9376 120.3597 119.6972 109.5746 111.5844 110.9219 107.9977 108.0886 108.5633 111.1212 109.2181 111.7929 107.9488 108.9516 107.6735 122.8428 120.106 116.9861 122.3788 119.6892 117.6106 120.0565 119.2985 120.6442 120.0539 119.5309 120.4041 119.6467 117.9009 122.4322 121.0725 118.7848 120.1394 120.2517 119.6173 120.1308 120.2436 119.6724 120.0805 119.6932 120.1584 120.148 118.945 120.0594 120.9957 119.9425 119.8462 120.2112 119.9949 119.4882 120.5169 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 3 3 11 11 3 3 10 10 2 2 3 3 8 8 13 13 8 8 12 12 5 5 27 27 5 5 28 28 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 6 7 20 6 7 20 10 11 10 11 2 9 2 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 12 13 12 13 1 17 1 17 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 57.3238 -68.9321 173.9437 -113.3007 120.4434 3.3192 -100.7051 78.4417 69.5041 -111.3492 -2.6216 -179.6844 -172.9728 9.9644 175.1895 -65.2505 55.9321 -58.3729 61.1871 -177.6303 62.0324 -178.4076 -57.225 -53.1353 -172.1161 68.83 -178.7744 62.2449 -56.8091 60.7305 -58.2503 -177.3042 179.5032 -0.8173 0.3508 -179.9698 -178.9293 2.2773 0.2195 -178.5739 71.1402 -102.1914 -111.7124 74.9561 8.1185 -173.5484 -178.4185 -0.0854 173.3682 -5.9781 -0.2777 -179.624 -0.6844 179.4896 179.6406 -0.1855 -0.4598 -179.7755 178.3229 -0.9928 178.8228 -1.1423 0.4621 -179.503 0.257 -179.6595 179.5945 -0.322 0.4441 -179.8011 -179.7307 0.024 0.1285 -179.6263 179.4414 -0.3134 -0.478 179.6158 179.4867 -0.4195 0.1292 -179.9656 -179.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489528 0.000000 3.640877 2.279153 0.000000 4.621251 2.777714 1.506083 0.000000 3.943571 3.601350 1.449885 2.541396 0.000000 4.635947 3.788154 2.492733 1.530910 3.079378 0.000000 6.010357 3.909453 2.491787 1.530481 3.058022 2.532914 0.000000 3.016641 1.218459 1.402774 2.512207 2.492162 3.501007 3.604902 0.000000 2.698848 2.392890 2.468790 3.866474 2.836795 4.714849 4.821978 1.501175 0.000000 3.550205 4.398226 2.471904 3.393861 1.404633 3.317691 4.120390 3.304310 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5.905007 4.132060 5.020756 3.992945 4.936713 2.683471 3.925027 2.443966 4.338593 0.000000 4.978661 3.513749 3.134400 4.355261 3.305949 5.626548 4.637610 2.723110 2.170124 4.255820 3.320725 3.413135 1.095509 5.029937 4.277597 5.045866 3.919965 2.177745 3.439354 4.546663 6.505294 5.820857 5.834046 4.053445 5.646182 4.893612 4.720629 3.102656 0.000000 5.030236 6.423140 4.653662 5.572354 3.440931 5.217097 6.342655 5.283069 4.986294 2.173173 3.921669 4.921845 5.499631 1.095521 3.440277 2.180673 5.379382 5.920164 5.865743 6.403318 6.211507 4.547272 5.027451 6.844775 7.217094 5.879910 2.511771 5.015916 5.923118 0.000000 7.428658 6.798249 4.659299 5.374217 3.441350 5.823418 5.038908 5.630635 5.548015 3.921751 2.174270 6.432031 5.154641 3.440054 1.095678 2.180371 6.925878 5.746396 6.613649 6.352318 6.629891 5.133131 6.400686 5.077970 5.981716 4.226578 5.017200 2.508788 4.755290 4.348229 0.000000 6.957700 7.490134 5.380141 6.248398 3.929734 6.209271 6.440233 6.244065 5.927171 3.443222 3.443555 6.300685 5.883948 2.180970 2.180966 1.095521 6.626830 6.230117 6.593932 7.240985 7.125762 5.367742 6.443844 6.761633 7.366127 5.680402 4.353280 4.350377 5.947214 2.514455 2.513655 0.000000 2.889701 5.257311 5.656012 7.000213 5.613203 7.462906 8.164057 4.735514 3.453351 5.154142 6.495282 2.172158 3.918077 5.676318 6.922925 6.555121 1.093735 3.445955 2.187820 7.020899 8.469981 7.671111 6.882728 8.102995 9.081308 8.433480 4.753804 7.074809 5.013549 5.706841 7.775175 7.189165 0.000000 5.724602 5.458320 5.318531 6.704134 5.133052 7.807968 7.094079 4.709109 3.451177 5.592608 5.078584 3.896094 2.174036 5.962297 5.495203 5.923522 3.441744 1.094830 2.180512 6.893816 8.780239 7.894551 7.835585 6.537634 8.130128 7.227418 5.997804 5.101818 2.505743 6.600292 5.831340 6.538149 4.355106 0.000000 4.953761 6.123513 6.283409 7.752982 6.062917 8.552181 8.549137 5.454247 3.943701 5.967035 6.443907 3.421756 3.441063 6.254653 6.721092 6.632045 2.172820 2.183997 1.095095 7.871667 9.590803 8.659093 8.257713 8.218016 9.571094 8.719715 6.017429 6.812304 4.349235 6.511694 7.287599 7.145207 2.515862 2.520637 0.000000 0.4363485 0.2996101 0.2474253 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10369 LenP2D= 33656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.42D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.84255526754 -1207.79364982652 0.048905441016 -1208.06347441339 -0.269824586870 -1207.88436890847 0.179105504925 -1208.21046791456 -0.326099006095 -1208.24164869485 -0.031180780285 -1208.24496704469 -0.003318349845 -1208.24522940620 -0.000262361503 -1208.24528170792 -0.000052301723 -1208.24528561670 -0.000003908781 -1208.24552166532 -0.000236048622 -1208.24552194595 -0.000000280633 -1208.24552205707 -0.000000111115 -1208.24552239766 -0.000000340591 -1208.24552243116 -0.000000033502 -1208.24552243431 -0.000000003142 -1208.24552243460 -0.000000000298 -1208.24552243458 0.000000000023 -1208.24552243463 -0.000000000054 -1208.24552243 19 1.203989590571e+03 -5.959667187311e+03 1.984575110469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94833762e-01 1.72350216e+00 3.11095429e-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 17 8 7 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 1 1 1 -0.015476998 -0.016653953 -0.041876096 0.008314833 -0.073070144 0.005604591 0.000817994 0.002707914 -0.001816563 0.006059206 -0.009195108 0.003079735 0.000860805 -0.014902618 0.002372258 -0.000178973 -0.001797119 -0.006067255 -0.002524868 -0.000462899 0.004645875 -0.017885147 0.055951789 -0.001792417 -0.006786945 -0.000135149 0.001115372 -0.000675197 -0.003941565 -0.003658694 -0.000744756 -0.001639943 0.002106604 0.012756744 0.009697927 0.023639843 -0.001213935 -0.000382182 0.005986557 0.001009264 0.005504647 -0.009876475 -0.001354569 0.006539701 0.009688648 -0.000188386 0.010003518 -0.001454115 0.004687116 0.001558047 -0.004772481 0.003775272 0.003132208 0.010351158 0.009364250 0.005578476 0.000268935 0.000814000 0.015466071 -0.001896256 -0.005130522 -0.003815766 0.001327136 -0.001420466 0.005907226 0.000889394 0.003833230 -0.002304753 -0.002806528 0.003187803 -0.001523388 0.004673418 -0.004590250 -0.004063317 -0.001277920 -0.001066792 0.005249200 -0.002180762 -0.000028672 -0.002401671 -0.001161146 0.000020746 -0.003039432 0.003226094 -0.001773459 -0.000801505 0.002219112 0.000481169 0.001802858 -0.003766381 -0.000310892 0.002662475 0.003551146 -0.000067168 0.005019778 -0.000416389 0.000929863 0.000208472 -0.002909802 0.001531291 0.001416744 0.003340852 0.002974412 0.001723465 -0.000357448 0.073070144 0.011464584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1208.25806740524 -1208.25834130014 -0.000273894902 -1208.25833957416 0.000001725987 -1208.25834216145 -0.000002587293 -1208.25855545800 -0.000213296553 -1208.25855532756 0.000000130442 -1208.25855553041 -0.000000202844 -1208.25855622761 -0.000000697206 -1208.25855640472 -0.000000177111 -1208.25855640698 -0.000000002259 -1208.25855640731 -0.000000000325 -1208.25855640737 -0.000000000058 -1208.25855640735 0.000000000014 -1208.25855641 13 1.203081770963e+03 -5.898204614543e+03 1.954370971999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22401 0.97480 1.00988 1.08884 0.93116 1.80111 1.79978 1.78654 0.22742 0.22778 0.22862 0.90223 0.88257 0.71642 0.93273 0.91723 0.65983 1.13254 0.85916 0.97488 0.86593 1.30590 1.02940 1.03477 0.44388 0.21287 0.38461 1.15922 0.83097 0.81536 0.76775 0.95487 0.94417 1.17114 0.10263 0.06035 0.46072 1.17439 0.81410 0.73529 0.55034 0.78513 0.91214 0.87947 0.01795 0.14900 0.02384 1.17438 0.81403 0.75948 0.36614 0.82575 0.80953 0.93280 0.19455 -0.13671 -0.17378 1.17424 0.81432 0.72557 0.69327 0.90587 0.92486 0.88000 0.20263 0.21012 0.15352 1.17425 0.81431 0.72569 0.69500 0.90412 0.92409 0.88069 0.20103 0.21556 0.15998 1.17451 0.81396 0.78542 0.27614 0.87788 0.86630 0.74768 0.12463 0.05973 0.20498 1.17433 0.81383 0.75551 0.40204 0.88593 0.82149 0.90238 -0.02563 0.12044 -0.27873 1.17440 0.81399 0.75666 0.53992 0.76575 0.92977 0.91492 0.22515 0.07029 0.14969 1.17440 0.81401 0.75495 0.54075 0.77134 0.92188 0.92012 0.23918 0.02365 0.18503 1.17449 0.81379 0.74135 0.75035 0.91416 0.83159 0.78572 0.09783 0.19421 0.01032 1.17440 0.81400 0.75555 0.54533 0.90155 0.79435 0.91234 0.10036 0.17985 0.14966 1.17442 0.81413 0.75617 0.53142 0.76227 0.91635 0.92619 0.23426 0.00050 0.10841 1.17441 0.81414 0.75527 0.53368 0.76441 0.91996 0.92104 0.23964 0.03498 0.06972 1.17442 0.81417 0.75604 0.54008 0.76088 0.94047 0.90024 0.22433 0.13906 -0.01172 1.17438 0.81406 0.75378 0.52164 0.88171 0.80134 0.93328 0.07273 0.17209 0.11385 1.17440 0.81416 0.75526 0.51598 0.88530 0.79953 0.92379 0.03765 0.21137 0.11629 1.17442 0.81416 0.75666 0.53593 0.90919 0.79666 0.89589 0.15498 0.21109 -0.02656 0.50891 0.22990 0.50946 0.27194 0.50968 0.26829 0.51002 0.25826 0.51029 0.26708 0.50918 0.26881 0.51127 0.26294 0.51175 0.23060 0.51517 0.23415 0.51453 0.24974 0.51534 0.25223 0.51565 0.25446 0.51543 0.25298 0.51159 0.23161 0.51517 0.25119 0.51480 0.25056 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 Cl O N 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 H H H -0.054762 -0.243927 -0.267162 -0.041660 0.433836 -0.684401 -0.694727 0.068778 0.428417 -0.340532 -0.345306 -0.313816 -0.327392 -0.224119 -0.227247 -0.237969 -0.238853 -0.233737 -0.222420 0.261182 0.218596 0.222031 0.231715 0.222624 0.222006 0.225796 0.257651 0.250680 0.235732 0.232424 0.229890 0.231593 0.256801 0.233638 0.234638 0.00000 -4.06169582e-01 1.83558363e+00 5.73873131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0324 4.6656 1.4586 4.9961 -106.4834 -125.8429 -111.3724 7.2753 -0.4657 -0.3415 8.0828 -11.2767 3.1938 7.2753 -0.4657 -0.3415 32.8777 97.8541 67.8475 -30.8426 9.7458 22.9745 -2.2800 21.5076 17.9570 -1.6586 -3273.1533 -2053.2310 -1226.7809 218.2850 135.7575 44.7826 -111.2794 180.6840 -105.4551 -925.7581 -774.1396 -532.7313 -12.4172 48.1771 27.6298 0 -1208.2585564 5.581E-9 2.509E-5 6.0093908,-8.3839277,2.374537,5.4089849,-0.3462218,-0.2538818 C01 [X(C16H16Cl1N1O1)] -0.4061696 1.8355836 0.5738731 @ 0.000004391 -0.000015979 -0.000036387 0.000060491 -0.000084028 -0.000016360 -0.000014331 -0.000043274 -0.000027101 -0.000019086 -0.000026584 0.000055420 -0.000010854 0.000036002 -0.000038901 0.000016291 0.000015950 -0.000009685 -0.000005611 0.000001911 -0.000040903 -0.000028934 0.000113951 0.000007785 -0.000053343 -0.000091650 0.000017328 0.000016432 -0.000040079 -0.000001737 -0.000020144 -0.000015798 0.000038368 -0.000025795 0.000034848 -0.000030312 0.000014219 0.000007773 0.000038899 0.000018463 0.000023383 -0.000006390 0.000003783 0.000015520 0.000020428 0.000000958 0.000018315 -0.000001819 0.000031188 -0.000004411 -0.000037512 -0.000004537 -0.000001877 0.000004845 0.000019986 0.000010492 0.000023330 -0.000006715 0.000004161 -0.000016392 -0.000001442 0.000008127 -0.000002968 0.000004054 0.000003113 0.000000280 0.000010606 0.000004028 -0.000000777 -0.000001162 0.000000030 -0.000001696 -0.000007711 0.000004161 0.000006027 -0.000008413 0.000003663 0.000010723 0.000003109 0.000003128 0.000007323 0.000002940 -0.000003011 -0.000009915 -0.000002043 0.000006382 0.000004320 -0.000001453 0.000006968 -0.000000404 -0.000001866 0.000006994 0.000005021 0.000001174 0.000005557 0.000005444 -0.000001711 -0.000004502 0.000013149 0.000000251 0.000000139 0.000005557 0.000006816 -0.000003404 0.000015012 257.63029999999986 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000295306 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15257.inp" -scrdir="/scratch/" chk=000295306-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 000295306 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 35 16 14 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 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000065 0.071520 0.029138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.4933081279 230 532 230 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 257.63029999999986 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.439429 0.000000 3.968349 2.343347 0.000000 4.935214 2.802883 1.505795 0.000000 4.339383 3.662398 1.450492 2.552074 0.000000 5.093578 3.838923 2.512048 1.544071 3.061115 0.000000 6.365279 3.913332 2.533527 1.543566 3.194117 2.560319 0.000000 3.149781 1.269353 1.398193 2.487715 2.492879 3.515947 3.591031 0.000000 2.809162 2.416679 2.485401 3.869914 2.868352 4.776329 4.838666 1.516076 0.000000 3.873144 4.355826 2.482697 3.495130 1.417117 3.458060 4.386675 3.210414 3.266666 0.000000 5.638905 4.662503 2.487583 3.318373 1.416673 3.971112 3.302767 3.523753 3.735638 2.450382 0.000000 1.829004 3.200104 3.538260 4.861107 3.753305 5.465608 6.025392 2.565648 1.411453 3.624663 4.768645 0.000000 4.116390 3.383760 3.227203 4.614964 3.340124 5.717402 5.209030 2.538034 1.418656 3.960837 3.681337 2.420913 0.000000 4.906123 5.722765 3.775932 4.729555 2.450747 4.574715 5.379948 4.529893 4.331250 1.411955 2.826167 4.556495 4.746123 0.000000 6.394048 5.961504 3.779372 4.597553 2.450689 4.967546 4.536961 4.759730 4.700779 2.826088 1.412370 5.515272 4.524634 2.445687 0.000000 6.088076 6.410922 4.284623 5.183111 2.834215 5.225493 5.444932 5.172080 4.953205 2.450578 2.450939 5.428029 4.998545 1.414151 1.414268 0.000000 2.781036 4.483462 4.792578 6.188949 4.777630 6.807757 7.256172 3.865311 2.470374 4.532073 5.583905 1.407184 2.824472 5.150059 6.102996 5.911407 0.000000 4.629788 4.611569 4.562720 5.994319 4.455866 7.014257 6.585807 3.840990 2.463522 4.808236 4.678560 2.801283 1.410805 5.321893 5.215724 5.517167 2.448326 0.000000 4.101996 5.059150 5.206330 6.667005 5.069716 7.486349 7.493397 4.359739 2.848625 5.055330 5.542445 2.429704 2.445342 5.507711 5.967323 5.952787 1.413507 1.413650 0.000000 4.836592 2.197917 2.063947 1.105100 3.401861 2.170930 2.168481 2.421114 3.933594 4.284849 4.243151 4.872559 4.764761 5.612759 5.579084 6.158955 6.237032 6.150025 6.777408 0.000000 5.985996 4.479979 3.462863 2.179111 4.103264 1.105023 2.790353 4.388516 5.749229 4.544119 4.871555 6.457585 6.673927 5.598065 5.859864 6.180494 7.825867 8.008100 8.514748 2.514376 0.000000 5.501514 4.630296 2.830809 2.204742 2.827382 1.105114 2.843521 4.046053 5.098704 3.057947 3.548723 5.771233 5.925011 3.913812 4.300096 4.460352 7.021140 7.151008 7.632315 3.103024 1.788012 0.000000 4.312073 3.663209 2.746859 2.195639 3.327423 1.104125 3.520983 3.420120 4.580043 3.369982 4.498092 5.003526 5.721208 4.558760 5.440061 5.470075 6.352924 6.938570 7.209111 2.503050 1.788242 1.793673 0.000000 6.580689 3.805418 2.757189 2.198047 3.490654 3.523350 1.104567 3.539575 4.666489 4.837131 3.396886 5.979130 4.789645 5.822147 4.694616 5.767403 7.123014 6.145357 7.188941 2.525916 3.810601 3.849661 4.369497 0.000000 7.090365 4.506723 3.472746 2.174288 4.217804 2.816092 1.105319 4.426005 5.782006 5.308122 4.362357 6.922914 6.221841 6.305097 5.528473 6.401492 8.204191 7.615096 8.503526 2.481315 2.592997 3.217763 3.810109 1.787255 0.000000 6.774373 4.725449 2.888567 2.206683 3.021955 2.812432 1.104816 4.155501 5.212607 4.149874 2.800115 6.373908 5.477999 4.899077 3.819468 4.765048 7.528807 6.779072 7.701640 3.102464 3.121862 2.647782 3.841059 1.798151 1.784329 0.000000 3.041410 4.094660 2.694067 3.602355 2.174341 3.355855 4.788231 3.123681 3.240663 1.095501 3.439153 3.274085 4.253637 2.184162 3.921549 3.446820 4.285134 5.080770 5.094866 4.196871 4.422562 3.171648 2.920768 5.302718 5.606809 4.739407 0.000000 6.238476 4.653376 2.706233 3.307110 2.175682 4.260356 2.878333 3.670172 4.027784 3.439837 1.094552 5.253450 3.765215 3.920472 2.181190 3.444544 6.083868 4.840882 5.905007 4.132060 5.020755 3.992945 4.936712 2.683471 3.925026 2.443966 4.338593 0.000000 4.978661 3.513750 3.134400 4.355261 3.305949 5.626548 4.637610 2.723109 2.170124 4.255821 3.320725 3.413135 1.095509 5.029936 4.277597 5.045866 3.919965 2.177745 3.439354 4.546663 6.505294 5.820857 5.834046 4.053445 5.646181 4.893612 4.720629 3.102657 0.000000 5.030237 6.423140 4.653663 5.572354 3.440930 5.217098 6.342656 5.283069 4.986295 2.173173 3.921669 4.921845 5.499632 1.095521 3.440277 2.180674 5.379382 5.920164 5.865744 6.403318 6.211506 4.547272 5.027451 6.844775 7.217094 5.879910 2.511771 5.015916 5.923118 0.000000 7.428658 6.798249 4.659299 5.374216 3.441349 5.823418 5.038907 5.630635 5.548015 3.921751 2.174270 6.432030 5.154641 3.440054 1.095678 2.180371 6.925878 5.746396 6.613649 6.352318 6.629890 5.133132 6.400685 5.077969 5.981715 4.226578 5.017200 2.508788 4.755290 4.348229 0.000000 6.957700 7.490134 5.380142 6.248398 3.929734 6.209271 6.440233 6.244064 5.927171 3.443221 3.443554 6.300685 5.883949 2.180970 2.180965 1.095521 6.626831 6.230117 6.593932 7.240984 7.125762 5.367742 6.443843 6.761633 7.366127 5.680402 4.353280 4.350377 5.947213 2.514455 2.513656 0.000000 2.889701 5.257311 5.656013 7.000214 5.613204 7.462906 8.164057 4.735514 3.453351 5.154143 6.495283 2.172159 3.918078 5.676318 6.922926 6.555122 1.093735 3.445955 2.187820 7.020900 8.469981 7.671112 6.882728 8.102996 9.081308 8.433481 4.753804 7.074810 5.013550 5.706842 7.775175 7.189165 0.000000 5.724602 5.458320 5.318532 6.704134 5.133052 7.807968 7.094079 4.709109 3.451177 5.592608 5.078584 3.896094 2.174036 5.962296 5.495203 5.923522 3.441744 1.094830 2.180511 6.893816 8.780239 7.894552 7.835584 6.537634 8.130127 7.227419 5.997804 5.101818 2.505743 6.600293 5.831341 6.538150 4.355106 0.000000 4.953760 6.123512 6.283409 7.752981 6.062916 8.552181 8.549136 5.454247 3.943701 5.967035 6.443907 3.421756 3.441062 6.254652 6.721092 6.632045 2.172819 2.183997 1.095095 7.871667 9.590803 8.659093 8.257712 8.218016 9.571093 8.719715 6.017429 6.812304 4.349234 6.511694 7.287599 7.145206 2.515863 2.520637 0.000000 C16H16ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:6,7,16,14,15,18,19,10,11,13,17,4,5,9,12,8,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s8;s5;s5;s1s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s6;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4363485 0.2996101 0.2474253 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= 11325 NPrTT= 57062 LenC2= 10369 LenP2D= 33656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.42D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.87610732007 -1207.51679369314 0.359313626933 -1208.00825053224 -0.491456839101 -1208.07676432878 -0.068513796537 -1208.22206161569 -0.145297286908 -1208.24944395082 -0.027382335135 -1208.25765787120 -0.008213920374 -1208.25848395084 -0.000826079639 -1208.25858503839 -0.000101087555 -1208.25858948642 -0.000004448030 -1208.25850893275 0.000080553673 -1208.25850953297 -0.000000600226 -1208.25850956166 -0.000000028692 -1208.25851005388 -0.000000492220 -1208.25851010273 -0.000000048849 -1208.25851010585 -0.000000003112 -1208.25851010650 -0.000000000650 -1208.25851010654 -0.000000000044 -1208.25851010656 -0.000000000021 -1208.25851011 19 1.203082160230e+03 -5.898205087839e+03 1.954371109375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036349. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.65D+02 6.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.27D+02 2.51D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.48D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.20D-04 1.48D-03. 70 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.03D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.74D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.95D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.945 -8.004 190.128 -10.948 -10.337 169.730 302.732 -3.414 380.019 -46.013 -32.056 348.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3192.400S 2018-04-23T01:19:52.000+02:00 -100.70352 -18.73469 -14.03649 -10.00371 -9.97178 -9.95520 -9.93947 -9.93449 -9.92356 -9.92241 -9.92194 -9.91938 -9.91854 -9.91840 -9.91836 -9.91793 -9.91622 -9.89014 -9.88648 -9.18248 -7.00817 -6.99472 -6.99407 -0.94837 -0.86324 -0.81256 -0.78117 -0.76212 -0.71904 -0.69801 -0.68801 -0.67807 -0.67190 -0.62252 -0.59089 -0.57083 -0.56013 -0.55838 -0.53772 -0.50784 -0.48540 -0.45748 -0.44207 -0.43317 -0.43225 -0.41956 -0.40549 -0.40050 -0.39286 -0.38809 -0.38657 -0.37756 -0.36370 -0.35055 -0.34369 -0.34149 -0.33654 -0.33556 -0.33333 -0.32224 -0.31690 -0.31275 -0.30563 -0.29457 -0.29073 -0.26841 -0.24776 -0.23951 -0.23706 -0.22489 -0.20912 -0.20019 -0.06414 -0.05580 -0.04483 -0.04395 -0.02625 -0.01455 0.07308 0.07869 0.08487 0.09414 0.10347 0.10814 0.11570 0.12215 0.12406 0.12642 0.12825 0.13364 0.13570 0.13938 0.14917 0.15561 0.15753 0.16976 0.17989 0.18091 0.18764 0.19347 0.20229 0.20581 0.21670 0.22697 0.23001 0.23434 0.24590 0.25355 0.25699 0.25996 0.26707 0.27531 0.28677 0.28779 0.29634 0.29938 0.31232 0.31925 0.32310 0.32637 0.33972 0.34336 0.35173 0.35799 0.35848 0.36571 0.36732 0.36944 0.37596 0.38638 0.38896 0.39846 0.40033 0.40510 0.40853 0.41517 0.41812 0.42398 0.43215 0.44218 0.45027 0.46596 0.47063 0.49350 0.50040 0.51058 0.52397 0.53619 0.53936 0.55323 0.56309 0.59071 0.59518 0.60522 0.60910 0.61486 0.63141 0.65046 0.65457 0.65707 0.67665 0.68605 0.69172 0.69517 0.70666 0.74201 0.74622 0.74921 0.78533 0.79688 0.85619 0.86193 0.88333 0.90012 0.90864 0.91594 0.92012 0.92860 0.94511 0.96013 0.97074 0.98823 1.00650 1.02657 1.04215 1.05780 1.07038 1.07570 1.09359 1.11999 1.13477 1.13778 1.14529 1.16408 1.17994 1.18758 1.20716 1.22536 1.24700 1.28099 1.29692 1.36209 1.44523 1.46338 1.49832 1.55430 1.70830 5.90020 5.91474 5.93839 8.85226 22.26605 22.33509 22.49832 22.51884 22.54560 22.54948 22.56168 22.57590 22.61817 22.63205 22.65491 22.66593 22.66738 22.67350 22.76317 22.78092 31.55289 41.56261 217.75896 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 Cl O N 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 H H H -0.054702 -0.243777 -0.266924 -0.041525 0.433924 -0.684591 -0.694722 0.068135 0.428783 -0.340461 -0.345339 -0.313753 -0.327658 -0.224070 -0.227236 -0.237979 -0.238976 -0.233758 -0.222420 0.261151 0.218636 0.222081 0.231761 0.222638 0.221994 0.225768 0.257559 0.250638 0.235836 0.232428 0.229898 0.231600 0.256841 0.233608 0.234615 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 Cl O N C C C C C C C C C C C C C C C C -0.054702 -0.243777 -0.266924 0.219626 0.433924 -0.012114 -0.024321 0.068135 0.428783 -0.082902 -0.094702 -0.313753 -0.091822 0.008358 0.002662 -0.006379 0.017864 -0.000151 0.012195 0.00000 6.77824260e-01 1.84307483e+00 -8.16577051e-02 1.85945117e+02 -8.00355384e+00 1.90128326e+02 -1.09483847e+01 -1.03368333e+01 1.69730159e+02 -14.0581 -12.6345 -4.4919 0.0015 0.0015 0.0016 6.4912 29.3418 31.9374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7877 29.1999 31.6035 49.9149 53.0744 95.8386 116.7718 145.7094 155.3043 195.7317 230.4853 235.2745 263.6034 265.6187 298.7907 315.6882 347.9231 377.9633 398.7263 413.5108 428.8516 455.7151 462.0037 517.0804 542.4930 589.2581 615.8078 632.2304 672.2163 691.3693 705.4528 709.3477 737.4596 764.0400 767.2283 822.6313 852.0034 868.9894 907.4511 922.5947 924.1520 940.8699 946.1284 958.2359 979.1258 985.6734 990.7647 997.3736 1018.4679 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