Gaussian 09 GINC-KIMIK2024 CBGUSER 000237370 EM64L-G09RevD.01 10-Jan-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 265.0731999999999 0 1 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24526.inp" -scrdir="/scratch/" chk=000237370.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 000237370 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 35 14 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 1 34.9688527 34.9688527 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 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 1.0078250 3 3 2 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 10 13 5 6 7 8 9 19 20 10 21 22 23 24 25 26 27 28 11 12 11 29 30 31 32 14 15 16 17 33 18 34 18 35 1.7204 1.7246 1.3001 1.4146 1.5533 1.5494 1.5384 1.5361 1.5017 1.1079 1.1109 1.511 1.1092 1.111 1.0962 1.0952 1.0944 1.0959 1.0981 1.0937 1.346 1.4937 1.4708 1.09 1.0994 1.101 1.0983 1.413 1.4126 1.3952 1.393 1.0911 1.3954 1.0912 1.3993 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 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 A61 A62 A63 A64 10 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 3 3 6 9 9 10 9 9 9 30 30 31 3 3 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 6 11 11 10 29 29 30 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 125.5303 109.0557 109.1221 110.0419 109.0216 109.9619 109.6148 113.3273 109.3216 109.6019 110.7081 108.3296 105.2286 111.6644 110.4324 110.0646 108.599 110.6447 105.2338 111.2596 111.472 112.1981 106.933 107.2064 107.4984 111.5135 111.4518 111.9497 106.6766 107.4331 107.5442 122.4889 115.6107 121.8986 116.5519 126.8294 116.5939 122.3441 121.4206 116.2238 112.7603 110.6907 112.2137 106.649 107.0121 107.1792 122.739 118.4299 118.4755 119.4366 118.8133 121.7497 120.4702 119.0855 120.4405 117.9726 120.8893 121.138 119.2688 120.4301 120.3006 118.8957 119.0454 122.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 13 13 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 4 4 21 21 22 22 5 5 12 12 5 5 5 11 11 11 3 3 6 6 3 3 15 15 3 3 14 14 1 1 13 13 13 13 33 33 14 14 34 34 15 15 35 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 11 14 15 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 3 11 3 11 3 11 10 29 10 29 30 31 32 30 31 32 9 29 9 29 1 16 1 16 17 33 17 33 18 34 18 34 18 35 18 35 2 17 2 17 2 16 2 16 -177.9453 3.9394 62.5334 -124.4243 -46.7805 -170.7856 74.3587 -165.7745 70.2203 -44.6353 73.9152 -50.09 -164.9457 55.7638 -65.1808 179.0602 174.8205 53.8758 -61.8832 -64.9808 174.0745 58.3155 -179.1108 -59.8446 60.7842 61.874 -178.8598 -58.231 -58.5384 60.7278 -178.6434 -177.7899 -58.6917 61.8088 -57.641 61.4571 -178.0423 62.1978 -178.704 -58.2035 20.8776 -159.6169 144.1233 -36.3712 -100.9751 78.5303 143.0069 -38.6801 -94.987 83.326 20.0403 -161.6466 -1.7011 179.5795 178.8241 0.1048 -165.1196 75.5018 -44.1859 14.3891 -104.9895 135.3228 -170.9279 7.8539 10.9574 -170.2608 -7.3822 172.4029 179.5784 -0.6365 -173.2201 6.0852 0.1234 179.4288 -179.4355 0.4868 0.7781 -179.2996 0.2177 179.9717 -179.0782 0.6758 179.5535 -0.4221 -0.3686 179.6558 179.9568 -0.0677 0.2025 -179.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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= 55705 LenC2= 9918 LenP2D= 31506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00258 0.00290 0.00549 0.00732 0.01285 0.01341 0.01583 0.01921 0.01948 0.01988 0.02053 0.02108 0.02122 0.02135 0.02148 0.02150 0.02161 0.02935 0.03440 0.03843 0.04638 0.04719 0.04989 0.05219 0.05403 0.05406 0.05476 0.05552 0.05586 0.06955 0.07012 0.07369 0.08765 0.09486 0.09772 0.11042 0.13526 0.15083 0.15657 0.15783 0.15983 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16032 0.16076 0.16111 0.16440 0.20342 0.22230 0.23444 0.24426 0.24857 0.24937 0.25007 0.25363 0.25463 0.26718 0.27061 0.28787 0.28814 0.29090 0.30463 0.30784 0.32016 0.32501 0.32573 0.32723 0.32813 0.32911 0.33193 0.33573 0.33778 0.33870 0.33990 0.34121 0.34187 0.34266 0.34372 0.34580 0.34683 0.34717 0.34826 0.34885 0.35680 0.41501 0.41865 0.43470 0.45246 0.45839 0.46207 0.50304 0.55481 0.68411 RFO step: Lambda=-1.05397160D-07. 1 2 0.00037901 0.00000024 0.00000010 0.00000008 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 A61 A62 A63 A64 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 D89 D90 3.45230 3.44731 2.48874 2.66909 2.94386 2.94154 2.92481 2.93247 2.87410 2.09643 2.10317 2.87234 2.09943 2.08607 2.08991 2.09121 2.09190 2.08945 2.08662 2.09070 2.59141 2.85609 2.77883 2.07287 2.08415 2.09424 2.09399 2.69173 2.69589 2.66114 2.66165 2.06780 2.65878 2.06474 2.66274 2.06637 2.17111 1.88741 1.91064 1.92559 1.90966 1.92109 1.90927 1.99956 1.91556 1.90654 1.90804 1.88646 1.84079 1.96751 1.89745 1.94139 1.88585 1.89834 1.86998 1.93530 1.93564 1.94443 1.87939 1.88306 1.88353 1.92786 1.95157 1.93039 1.87822 1.88357 1.89000 2.12057 2.03586 2.12675 2.05802 2.18283 2.04165 2.13230 2.09519 2.05566 1.95931 1.93093 1.93443 1.88907 1.89084 1.85553 2.16318 2.07962 2.03360 2.09176 2.04861 2.14270 2.13005 2.05586 2.09725 2.06404 2.10324 2.11590 2.07449 2.10406 2.10461 2.07494 2.08697 2.12124 -3.13644 0.04624 1.32964 -1.94129 -0.80708 -2.96111 1.31180 -2.88637 1.24279 -0.76749 1.29483 -0.85920 -2.86948 0.96345 -1.12708 3.10110 3.04335 0.95282 -1.10218 -1.14127 3.05138 0.99638 -3.12127 -1.03411 1.06431 1.09642 -3.09960 -1.00118 -1.00935 1.07780 -3.10696 -3.11399 -1.02280 1.08505 -1.03242 1.05878 -3.11656 1.06638 -3.12561 -1.01776 0.34429 -2.79787 2.50234 -0.63981 -1.78556 1.35547 2.52037 -0.65895 -1.66559 1.43827 0.35874 -2.82058 0.01345 -3.11940 -3.12755 0.02279 -3.05265 1.11823 -0.93559 0.08838 -2.02393 2.20544 -3.03341 0.09963 0.14892 -3.00123 -0.10350 3.02196 -3.11888 0.00658 -3.04316 0.08989 -0.02144 3.11161 3.13652 -0.00832 0.01069 -3.13415 0.01851 -3.13199 -3.11434 0.01834 3.13582 -0.01414 -0.00250 3.13072 3.13316 -0.00001 0.00048 -3.13269 -0.00006 0.00001 -0.00007 -0.00013 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00000 -0.00007 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -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 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00016 0.00013 -0.00020 0.00007 0.00019 -0.00017 -0.00002 -0.00009 -0.00003 0.00013 -0.00004 0.00008 -0.00004 0.00044 0.00047 -0.00097 -0.00063 -0.00006 -0.00015 -0.00021 0.00018 0.00009 0.00004 0.00029 0.00020 0.00014 0.00008 0.00034 0.00010 -0.00019 0.00007 -0.00017 -0.00022 0.00004 -0.00020 0.00016 0.00019 0.00015 0.00039 0.00042 0.00038 0.00021 0.00024 0.00020 -0.00014 -0.00004 -0.00002 0.00003 0.00013 0.00015 0.00000 0.00010 0.00012 0.00000 0.00015 0.00017 0.00031 0.00021 0.00036 -0.00004 -0.00007 -0.00033 -0.00037 -0.00018 -0.00022 0.00006 0.00023 -0.00009 0.00008 -0.00046 -0.00050 -0.00042 -0.00032 -0.00035 -0.00027 -0.00004 -0.00021 -0.00001 -0.00018 0.00060 0.00043 0.00027 0.00010 -0.00046 -0.00050 -0.00014 -0.00018 -0.00016 -0.00025 0.00001 -0.00009 0.00007 0.00005 0.00012 0.00010 -0.00015 -0.00008 -0.00006 0.00001 0.00011 0.00004 0.00013 0.00006 3.45203 3.44735 2.48861 2.66873 2.94385 2.94163 2.92475 2.93256 2.87418 2.09642 2.10318 2.87235 2.09942 2.08605 2.08988 2.09120 2.09190 2.08944 2.08657 2.09071 2.59141 2.85609 2.77881 2.07287 2.08411 2.09424 2.09398 2.69176 2.69596 2.66113 2.66151 2.06781 2.65863 2.06480 2.66283 2.06637 2.17145 1.88734 1.91050 1.92576 1.90956 1.92133 1.90917 1.99959 1.91568 1.90638 1.90802 1.88643 1.84085 1.96748 1.89729 1.94156 1.88575 1.89827 1.87018 1.93525 1.93559 1.94440 1.87947 1.88311 1.88354 1.92779 1.95160 1.93033 1.87832 1.88354 1.89003 2.12053 2.03598 2.12668 2.05809 2.18273 2.04168 2.13230 2.09509 2.05575 1.95918 1.93087 1.93438 1.88920 1.89097 1.85552 2.16326 2.07961 2.03358 2.09185 2.04868 2.14255 2.13017 2.05566 2.09732 2.06423 2.10307 2.11588 2.07439 2.10402 2.10473 2.07490 2.08706 2.12120 -3.13600 0.04671 1.32867 -1.94193 -0.80715 -2.96126 1.31159 -2.88619 1.24288 -0.76745 1.29511 -0.85900 -2.86934 0.96353 -1.12674 3.10120 3.04316 0.95290 -1.10235 -1.14149 3.05143 0.99618 -3.12111 -1.03392 1.06446 1.09681 -3.09919 -1.00080 -1.00914 1.07805 -3.10675 -3.11413 -1.02283 1.08504 -1.03238 1.05891 -3.11641 1.06638 -3.12551 -1.01764 0.34429 -2.79772 2.50251 -0.63950 -1.78535 1.35583 2.52033 -0.65902 -1.66593 1.43790 0.35855 -2.82080 0.01351 -3.11916 -3.12764 0.02286 -3.05311 1.11773 -0.93601 0.08807 -2.02428 2.20517 -3.03345 0.09942 0.14891 -3.00140 -0.10290 3.02239 -3.11861 0.00668 -3.04362 0.08938 -0.02157 3.11143 3.13637 -0.00857 0.01070 -3.13424 0.01858 -3.13194 -3.11422 0.01844 3.13566 -0.01422 -0.00256 3.13073 3.13327 0.00003 0.00062 -3.13262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000017 0.001886 0.000379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409983e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 10 13 5 6 7 8 9 19 20 10 21 22 23 24 25 26 27 28 11 12 11 29 30 31 32 14 15 16 17 33 18 34 18 35 1.8269 1.8242 1.317 1.4124 1.5578 1.5566 1.5477 1.5518 1.5209 1.1094 1.113 1.52 1.111 1.1039 1.1059 1.1066 1.107 1.1057 1.1042 1.1064 1.3713 1.5114 1.4705 1.0969 1.1029 1.1082 1.1081 1.4244 1.4266 1.4082 1.4085 1.0942 1.407 1.0926 1.4091 1.0935 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A61 A62 A63 A64 10 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 3 3 6 9 9 10 9 9 9 30 30 31 3 3 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 6 11 11 10 29 29 30 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 124.3952 108.1407 109.4714 110.3284 109.4154 110.0704 109.393 114.5661 109.7534 109.2367 109.3228 108.0865 105.4695 112.7301 108.7162 111.2335 108.0515 108.7667 107.1421 110.8847 110.904 111.4079 107.6813 107.8914 107.9183 110.4582 111.8168 110.6031 107.6139 107.9205 108.2888 121.4999 116.6463 121.8538 117.9157 125.067 116.9781 122.1721 120.0456 117.7806 112.2601 110.6341 110.8345 108.2356 108.3373 106.3142 123.9413 119.1536 116.5169 119.8491 117.3769 122.7679 122.0428 117.7919 120.1635 118.2608 120.5066 121.2323 118.8593 120.5536 120.5851 118.8852 119.5748 121.5383 -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 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 D89 13 13 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 4 4 21 21 22 22 5 5 12 12 5 5 5 11 11 11 3 3 6 6 3 3 15 15 3 3 14 14 1 1 13 13 13 13 33 33 14 14 34 34 15 15 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 11 14 15 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 3 11 3 11 3 11 10 29 10 29 30 31 32 30 31 32 9 29 9 29 1 16 1 16 17 33 17 33 18 34 18 34 18 35 18 35 2 17 2 17 2 16 2 -179.7048 2.6491 76.1826 -111.2278 -46.2424 -169.6591 75.1604 -165.3767 71.2066 -43.974 74.188 -49.2286 -164.4092 55.2016 -64.5771 177.6801 174.3714 54.5926 -63.1501 -65.3899 174.8313 57.0886 -178.8355 -59.2503 60.9807 62.8205 -177.5942 -57.3633 -57.8316 61.7536 -178.0154 -178.4186 -58.6019 62.1689 -59.1531 60.6636 -178.5657 61.0992 -179.0841 -58.3134 19.7263 -160.3059 143.3736 -36.6586 -102.305 77.6628 144.4068 -37.7551 -95.4314 82.4068 20.5542 -161.6076 0.7709 -178.7282 -179.1952 1.3057 -174.9038 64.0699 -53.6054 5.0639 -115.9624 126.3623 -173.8015 5.7084 8.5325 -171.9576 -5.9301 173.1455 -178.6986 0.377 -174.3604 5.1501 -1.2282 178.2823 179.7096 -0.4765 0.6125 -179.5735 1.0608 -179.45 -178.4384 1.0509 179.669 -0.8103 -0.1435 179.3772 179.5168 -0.0006 0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.0731999999999 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371089 0.000000 3.044079 5.926083 0.000000 4.595015 9.217764 3.633000 0.000000 4.831668 9.330399 4.230249 1.553305 0.000000 4.320865 8.256792 2.393649 1.549413 2.526847 0.000000 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3.086257 2.640746 0.000000 6.865736 11.606636 5.832292 2.200538 2.781016 3.508329 1.106622 2.796438 4.266234 4.742583 4.994597 5.245658 7.090827 7.633437 8.157605 9.014650 9.463945 9.826283 2.671682 2.912821 3.730643 3.842235 1.786370 0.000000 7.023467 11.134638 5.191219 2.207187 2.803026 2.771744 1.106984 3.508057 4.136352 4.169051 4.630504 5.292361 6.522527 7.367178 7.353049 8.742319 8.725644 9.326210 3.289655 2.453415 2.481350 3.155347 1.789053 1.789917 0.000000 4.291804 9.452594 4.060986 2.197741 3.518565 2.787580 2.784946 1.105692 4.191428 3.468895 4.157366 5.457347 5.160642 5.362172 6.461514 6.718468 7.634893 7.725399 3.750944 4.351382 3.776548 2.567238 2.559983 3.168321 3.796644 0.000000 3.154661 8.360735 3.544430 2.213803 2.809133 2.819862 3.507994 1.104194 2.923567 2.774152 2.901761 4.011705 4.340667 4.319173 5.706628 5.615644 6.750384 6.692491 3.007889 3.872905 3.851342 3.141102 3.793723 3.810906 4.382095 1.783449 0.000000 4.891057 10.147634 5.042557 2.200084 2.820579 3.516311 2.764550 1.106350 3.668418 4.096321 4.180393 4.583852 6.022591 6.105783 7.337864 7.406832 8.460079 8.470918 2.522054 3.742488 4.352989 3.801537 3.085144 2.572937 3.798931 1.788677 1.791637 0.000000 3.435819 6.048637 2.742403 4.012193 3.523859 3.537769 5.484382 4.345282 2.142428 2.206622 1.096913 2.738748 2.667331 3.003816 3.437966 3.937097 4.267261 4.459804 4.241187 4.064273 3.917852 4.334625 6.089848 6.072240 5.709785 5.043422 3.640361 5.074281 0.000000 5.173852 7.756901 5.031906 4.757869 3.531635 4.961768 6.039797 5.145145 2.182540 4.126848 2.658535 1.102884 5.073208 5.186184 5.733017 5.905681 6.381465 6.445424 3.755676 3.902191 5.180968 5.969921 6.928653 6.262938 6.199131 6.139366 4.571228 5.428893 2.412725 0.000000 5.381927 9.033564 5.612587 4.187062 2.892698 4.939754 5.310951 4.331618 2.166317 4.508542 3.222427 1.108226 5.945444 5.946259 6.888247 6.845221 7.675055 7.640057 2.584725 3.469034 5.316171 5.910624 6.237631 5.244857 5.653222 5.418331 3.911714 4.271083 3.459364 1.791497 0.000000 6.356394 9.361844 5.709459 4.337376 2.818768 4.852289 5.262846 5.053880 2.168745 4.546067 3.282137 1.108094 6.132496 6.495441 6.806974 7.409280 7.672962 7.932209 2.869765 2.797925 4.845822 5.940916 6.294945 5.324221 5.246660 6.111596 4.849282 5.154802 3.569018 1.792538 1.773683 0.000000 4.984158 4.976439 2.640087 5.990807 6.230641 4.585541 7.088465 6.543473 5.401202 3.532965 4.124795 6.357198 2.165235 3.412772 1.094231 3.918995 2.174852 3.422463 7.256807 6.427565 4.564199 4.723732 7.262257 8.064264 7.043467 6.675324 6.096939 7.591782 3.841677 6.045871 7.217991 6.890661 0.000000 2.884479 2.930692 4.676322 7.450077 7.591206 6.778985 8.926705 6.956036 6.444112 5.389189 5.325836 6.895365 3.471225 2.176928 3.917591 1.092615 3.450494 2.183471 8.123685 8.390733 7.494925 6.901131 9.098016 9.547245 9.448989 7.115128 5.946010 7.710592 4.606740 6.323491 7.136869 7.907808 5.011461 0.000000 5.730812 2.937545 4.624469 8.137184 8.218414 6.866094 9.388730 8.445628 7.102683 5.577828 5.803519 7.722830 3.468638 3.904575 2.178386 3.446604 1.093478 2.179242 9.141181 8.521514 6.975970 7.015417 9.588090 10.298080 9.431527 8.606479 7.766797 9.444937 5.105871 7.099025 8.506696 8.346846 2.514227 4.353236 0.000000 0.7395793 0.1550597 0.1540170 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= 217 217 218 218 218 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 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= 55705 LenC2= 9852 LenP2D= 31214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.01D-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= 217 217 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1555.20162223953 -1555.31117995082 -0.109557711287 -1555.55666661348 -0.245486662661 -1555.53205084073 0.024615772748 -1555.58714566575 -0.055094825022 -1555.59480026932 -0.007654603570 -1555.59507895032 -0.000278681001 -1555.59513743955 -0.000058489227 -1555.59524006138 -0.000102621832 -1555.59523932006 0.000000741326 -1555.59524062602 -0.000001305963 -1555.59524075194 -0.000000125924 -1555.59524080760 -0.000000055657 -1555.59524081370 -0.000000006099 -1555.59524081389 -0.000000000188 -1555.59524081397 -0.000000000085 -1555.59524081394 0.000000000033 -1555.59524081 17 1.550584578879e+03 -6.714564669336e+03 2.082298282492e+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. -1.45444131e+00 8.99355582e-01 -5.37774918e-02 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 17 7 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 1 -0.026706753 -0.006194245 0.040854161 0.045650002 0.004743331 0.010160671 0.017853571 -0.007154307 -0.006420360 -0.007652802 0.002165880 -0.005646532 -0.004957688 -0.007301756 -0.002090985 -0.004842455 -0.005149236 -0.001683295 -0.000148043 -0.002451190 0.001139458 0.005743557 -0.000946556 0.002735132 -0.013898269 0.012776535 0.004677284 -0.013457766 0.003737043 -0.000500738 0.018699031 -0.013620295 -0.011836013 0.006674557 0.008864581 0.003723987 -0.015931004 -0.000535468 -0.006097752 0.019803825 0.002718945 -0.023401308 -0.001808239 -0.001601702 -0.004057814 0.001643016 -0.000332998 0.003543009 0.004009300 0.001479794 -0.007397227 -0.022515123 -0.002417706 -0.005306264 0.000622124 0.000926208 0.001289465 -0.000217046 0.000310297 -0.001058698 -0.001654888 0.003224064 0.000555512 0.003325858 0.003973665 0.002392231 0.000931779 -0.006719163 -0.000900967 -0.005030943 0.002075330 0.005579803 -0.000579028 0.004703585 -0.006742453 -0.000261452 -0.006223140 -0.002723930 0.003461156 0.001390387 0.001707943 -0.006994364 0.002211216 0.004296961 0.002587812 0.004200049 0.001594462 0.003725820 0.000203326 -0.000614777 -0.002972844 -0.000660931 0.004534696 -0.005457912 0.001801365 -0.001456932 -0.001926385 -0.000835295 -0.000876860 0.000365024 0.000217165 0.001233396 0.001916571 0.000421222 -0.001205262 0.045650002 0.009297042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.61051182284 -1555.61051929760 -0.000007474767 -1555.61051902842 0.000000269189 -1555.61051933276 -0.000000304350 -1555.61051935379 -0.000000021023 -1555.61051935525 -0.000000001457 -1555.61051935552 -0.000000000279 -1555.61051935559 -0.000000000069 -1555.61051935559 0.000000000005 -1555.61051936 9 1.549663187120e+03 -6.649429116535e+03 2.050256811569e+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. (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 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 -100.705287 -100.701748 -14.001560 -9.970922 -9.967303 -9.962713 -9.956905 -9.937823 -9.927973 -9.924993 -9.922781 -9.919296 -9.911068 -9.908541 -9.905678 -9.901336 -9.889696 -9.881943 -9.184186 -9.180743 -7.009986 -7.006555 -6.996237 -6.995854 -6.992690 -6.992475 -0.867363 -0.815185 -0.786692 -0.777717 -0.747989 -0.728019 -0.694800 -0.679984 -0.648243 -0.633382 -0.625576 -0.619397 -0.565639 -0.558711 -0.519405 -0.511811 -0.475552 -0.457622 -0.445194 -0.432842 -0.425243 -0.416769 -0.406620 -0.394202 -0.393812 -0.391779 -0.374043 -0.367733 -0.363852 -0.355468 -0.348301 -0.347492 -0.339823 -0.334832 -0.328507 -0.319995 -0.310750 -0.306411 -0.293958 -0.284050 -0.279459 -0.275146 -0.269373 -0.265835 -0.246008 -0.229530 -0.221607 -0.186603 -0.084848 -0.051155 -0.039738 -0.033251 0.006451 0.016689 0.068676 0.082017 0.086341 0.100547 0.106807 0.115766 0.121970 0.125627 0.126065 0.133874 0.136308 0.141819 0.144904 0.152585 0.155195 0.157614 0.159233 0.161398 0.172045 0.183440 0.186720 0.195803 0.203032 0.207226 0.213403 0.224781 0.225948 0.235538 0.248264 0.250092 0.256328 0.262468 0.271557 0.275540 0.283195 0.287999 0.300674 0.308962 0.312740 0.327441 0.331046 0.333880 0.343145 0.345466 0.351231 0.356217 0.362716 0.368498 0.380567 0.386566 0.391767 0.395904 0.399984 0.406418 0.412881 0.425235 0.432792 0.433694 0.451012 0.455599 0.468476 0.480536 0.484865 0.494770 0.509411 0.511834 0.526445 0.540443 0.545386 0.551813 0.556696 0.571780 0.584803 0.601590 0.609530 0.630423 0.643581 0.650140 0.660246 0.680654 0.694254 0.711880 0.720387 0.727119 0.753305 0.768658 0.786154 0.809959 0.841337 0.846680 0.875799 0.891144 0.896119 0.947648 0.949546 0.956488 0.958692 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97480 1.00981 1.08933 0.92779 1.79606 1.80110 1.79025 0.22767 0.22783 0.22833 0.83942 0.89781 0.76379 0.83267 0.94876 0.72632 0.74383 1.22402 0.97455 1.01045 1.08758 0.92792 1.78291 1.80211 1.80253 0.22887 0.22792 0.22734 0.67072 0.90926 0.92033 0.58785 0.97331 0.95805 1.15963 0.83041 0.87028 0.77353 0.92178 1.07116 0.95870 -0.12514 0.31739 0.28346 1.17440 0.81407 0.72519 0.48045 0.85769 0.84279 0.85687 -0.01393 -0.01362 -0.03971 1.17428 0.81408 0.72151 0.69618 0.87605 0.87778 0.91972 0.13905 0.10350 0.23909 1.17426 0.81406 0.72213 0.68634 0.85993 0.92993 0.88945 0.06253 0.26241 0.15574 1.17427 0.81425 0.72434 0.71625 0.87638 0.91730 0.90877 0.16141 0.23876 0.21438 1.17425 0.81426 0.72248 0.71373 0.92836 0.90621 0.87275 0.22290 0.21296 0.15679 1.17452 0.81391 0.76370 0.39990 0.91582 0.86982 0.73804 -0.18272 -0.08219 0.11956 1.17453 0.81393 0.77575 0.40260 0.90060 0.86720 0.75147 -0.11212 0.10881 0.19031 1.17435 0.81391 0.74729 0.56076 0.93918 0.87486 0.81679 0.14181 0.18160 0.24713 1.17419 0.81429 0.72360 0.74907 0.93853 0.88326 0.91250 0.26195 0.16214 0.21254 1.17436 0.81399 0.76217 0.35855 0.87651 0.80336 0.90610 -0.05017 0.18111 -0.20544 1.17446 0.81386 0.73924 0.72682 0.87173 0.85288 0.81356 0.04981 0.24760 -0.00138 1.17437 0.81407 0.75280 0.54261 0.89931 0.78752 0.92812 0.02799 0.23125 0.19728 1.17435 0.81405 0.75131 0.51357 0.88828 0.79503 0.94353 -0.00984 0.20679 0.13714 1.17438 0.81411 0.75352 0.51076 0.91934 0.78581 0.91306 0.07054 0.23029 0.03989 1.17447 0.81403 0.74658 0.65417 0.75333 0.84833 0.93883 -0.03614 0.23754 -0.02132 0.51062 0.27120 0.50753 0.26664 0.50843 0.26808 0.51010 0.24396 0.51038 0.26799 0.51052 0.27491 0.51127 0.27921 0.51046 0.27285 0.51001 0.24738 0.51134 0.28667 0.51324 0.22504 0.51017 0.24956 0.50535 0.25958 0.50624 0.26474 0.51203 0.23206 0.50748 0.21453 0.51122 0.23249 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 Cl N 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 H -0.049587 -0.059539 -0.061198 0.315806 -0.561252 -0.556771 -0.746109 -0.724683 0.469646 0.126927 -0.497693 -0.832091 0.379467 -0.288580 -0.355310 -0.214213 -0.211711 -0.109823 0.218179 0.225828 0.223486 0.245939 0.221625 0.214575 0.209522 0.216697 0.242614 0.201983 0.261719 0.240270 0.235063 0.229023 0.255913 0.277988 0.256290 0.00000 -1.74593897e+00 1.08155408e+00 -2.40198457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4377 2.7490 -0.6105 5.2558 -122.3902 -120.8252 -117.7343 -2.3853 -2.8984 0.4484 -2.0737 -0.5086 2.5823 -2.3853 -2.8984 0.4484 -210.1371 17.1373 -62.4834 -55.6660 8.6174 -24.0223 -23.4791 6.7393 -10.1789 -7.2256 -8081.3628 -1072.3120 -975.1256 122.2494 -55.6313 147.3700 3.8438 -20.4186 -13.2983 -1459.2266 -1357.2858 -363.9895 -13.5653 1.0765 46.6814 0 -1555.6105194 3.506E-9 3.361E-5 -1.5417164,-0.3781295,1.9198459,-1.7733783,-2.1548809,0.3333851 C01 [X(C15H17Cl2N1)] -1.745939 1.0815541 -0.2401985 @ 0.000034690 0.000010971 -0.000047276 0.000009022 0.000006217 0.000016126 0.000083696 0.000147954 0.000039709 0.000009527 0.000011269 0.000012229 -0.000024012 -0.000020495 -0.000005214 -0.000002929 -0.000031832 -0.000038114 -0.000004891 -0.000007210 -0.000004051 0.000006468 -0.000022263 0.000037674 0.000012344 0.000013528 -0.000000477 0.000014002 -0.000050072 -0.000012279 0.000010504 -0.000005415 -0.000024447 0.000022214 0.000029155 0.000002461 -0.000153603 -0.000094341 -0.000011131 -0.000008456 0.000006234 0.000060215 0.000110098 0.000022030 0.000022321 0.000038267 0.000021027 -0.000064742 -0.000033440 0.000005048 -0.000032383 -0.000078551 -0.000029478 0.000060610 0.000003975 0.000007111 -0.000003937 0.000001279 -0.000012313 -0.000009705 0.000002758 0.000014238 0.000012811 0.000014235 0.000001601 0.000004771 0.000010451 0.000012531 0.000002165 0.000011169 0.000002761 -0.000008903 0.000006360 -0.000003319 0.000004601 -0.000009081 0.000012812 -0.000003402 -0.000022532 -0.000000602 -0.000010377 -0.000000428 -0.000003042 -0.000009153 -0.000009464 0.000005754 0.000010502 -0.000009887 -0.000019350 -0.000008313 -0.000011923 -0.000005320 -0.000014048 -0.000001115 -0.000012610 -0.000000824 -0.000013990 -0.000012501 0.000003747 -0.000007585 0.000002314 0.000017026 -0.000009170 -0.000002391 0.000001806 265.0731999999999 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237370 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0731999999999 0 1 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25160.inp" -scrdir="/scratch/" chk=000237370-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 000237370 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 35 14 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 1 34.9688527 34.9688527 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 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 1.0078250 3 3 2 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 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| 0.000222 0.000054 0.019531 0.006549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.8986230981 230 524 230 74 74 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 0 265.0731999999999 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.545885 0.000000 3.152611 6.076759 0.000000 4.906712 9.413310 3.691810 0.000000 5.290190 9.441362 4.260126 1.557823 0.000000 4.543815 8.427494 2.432927 1.556596 2.521865 0.000000 6.333981 10.844386 4.922529 1.547746 2.535696 2.533817 0.000000 4.157761 9.280027 3.969988 1.551799 2.552357 2.547345 2.529546 0.000000 4.509057 8.168908 3.707129 2.590372 1.520910 2.902701 3.907885 3.222202 0.000000 3.458471 6.978519 1.316985 2.561584 2.949479 1.519976 3.903385 3.090519 2.488030 0.000000 3.593060 6.938483 2.474291 2.929055 2.524510 2.549630 4.388278 3.423346 1.371313 1.470497 0.000000 5.299019 8.530657 4.993253 3.941831 2.580554 4.409231 5.115368 4.406505 1.511379 3.886739 2.520392 0.000000 2.820771 4.669894 1.412423 4.903316 5.228120 3.779138 6.242523 5.010416 4.324386 2.414740 2.960460 5.327360 0.000000 1.826879 4.096808 2.504093 5.476338 5.749032 4.648714 6.914495 5.204486 4.740342 3.267486 3.484501 5.538892 1.424403 0.000000 4.124201 4.109568 2.448128 5.996078 6.215521 4.717552 7.245023 6.312464 5.247124 3.441494 3.895402 6.129186 1.426603 2.424581 0.000000 2.772465 2.790531 3.792383 6.856291 7.018626 6.024920 8.311155 6.555492 5.876741 4.602539 4.647684 6.453903 2.486622 1.408214 2.825028 0.000000 4.637438 2.801900 3.750829 7.278295 7.401677 6.074485 8.587804 7.473176 6.286419 4.722350 4.955737 6.959605 2.480151 2.811101 1.408483 2.457433 0.000000 4.084412 1.824237 4.253181 7.629443 7.734160 6.608200 9.038942 7.557505 6.541374 5.173536 5.251336 7.089217 2.845665 2.416375 2.425919 1.406968 1.409061 0.000000 5.726004 10.150032 5.195825 2.196752 1.109380 3.487245 2.869473 2.708013 2.158816 3.910781 3.348317 2.689843 6.096739 6.435612 7.160500 7.669521 8.286106 8.492827 0.000000 6.240199 10.006680 4.770724 2.192700 1.112951 2.880998 2.642392 3.498093 2.145420 3.481454 3.112105 2.967592 5.779610 6.484797 6.584184 7.732099 7.807296 8.299481 1.768623 0.000000 5.491608 8.847895 2.976095 2.183360 2.777095 1.110970 2.711326 3.502514 3.218273 2.142687 2.979073 4.629598 4.269736 5.339124 4.930915 6.651016 6.318337 7.044753 3.823054 2.688965 0.000000 4.633048 8.571437 2.525361 2.210484 3.500700 1.103899 2.817461 2.783569 3.939042 2.146750 3.445600 5.449890 3.926907 4.780372 4.865990 6.157841 6.224257 6.753017 4.357665 3.880137 1.782075 0.000000 6.461374 11.045545 5.043766 2.199774 3.509595 2.808186 1.105932 2.763673 4.758659 4.249855 5.015663 6.059199 6.413316 7.081216 7.427489 8.489235 8.782326 9.231982 3.858807 3.697254 3.086256 2.640745 0.000000 6.865736 11.606636 5.832293 2.200539 2.781015 3.508329 1.106622 2.796439 4.266234 4.742583 4.994597 5.245658 7.090828 7.633437 8.157605 9.014650 9.463945 9.826283 2.671682 2.912821 3.730643 3.842235 1.786371 0.000000 7.023466 11.134638 5.191219 2.207187 2.803026 2.771744 1.106983 3.508056 4.136352 4.169051 4.630504 5.292361 6.522527 7.367177 7.353048 8.742319 8.725644 9.326210 3.289655 2.453415 2.481350 3.155347 1.789053 1.789917 0.000000 4.291804 9.452593 4.060987 2.197742 3.518565 2.787580 2.784946 1.105692 4.191428 3.468895 4.157366 5.457347 5.160643 5.362172 6.461514 6.718468 7.634893 7.725399 3.750943 4.351382 3.776548 2.567238 2.559983 3.168322 3.796644 0.000000 3.154661 8.360734 3.544430 2.213803 2.809133 2.819862 3.507995 1.104194 2.923567 2.774151 2.901761 4.011705 4.340667 4.319173 5.706627 5.615644 6.750384 6.692490 3.007889 3.872905 3.851341 3.141101 3.793723 3.810907 4.382094 1.783449 0.000000 4.891057 10.147633 5.042557 2.200085 2.820579 3.516311 2.764551 1.106350 3.668418 4.096320 4.180394 4.583852 6.022591 6.105782 7.337864 7.406832 8.460079 8.470918 2.522054 3.742488 4.352988 3.801536 3.085145 2.572937 3.798931 1.788677 1.791637 0.000000 3.435818 6.048637 2.742403 4.012193 3.523859 3.537769 5.484382 4.345282 2.142428 2.206622 1.096912 2.738748 2.667331 3.003816 3.437966 3.937097 4.267261 4.459804 4.241186 4.064273 3.917852 4.334625 6.089848 6.072240 5.709785 5.043421 3.640360 5.074281 0.000000 5.173852 7.756901 5.031907 4.757869 3.531635 4.961768 6.039798 5.145145 2.182540 4.126848 2.658534 1.102884 5.073208 5.186184 5.733017 5.905681 6.381464 6.445424 3.755676 3.902192 5.180968 5.969922 6.928654 6.262938 6.199131 6.139367 4.571228 5.428893 2.412726 0.000000 5.381927 9.033564 5.612588 4.187062 2.892698 4.939754 5.310951 4.331617 2.166317 4.508541 3.222427 1.108226 5.945444 5.946259 6.888248 6.845221 7.675055 7.640057 2.584725 3.469035 5.316171 5.910624 6.237631 5.244857 5.653222 5.418331 3.911714 4.271083 3.459364 1.791497 0.000000 6.356394 9.361844 5.709460 4.337376 2.818768 4.852290 5.262846 5.053880 2.168745 4.546068 3.282138 1.108094 6.132497 6.495442 6.806974 7.409281 7.672962 7.932209 2.869765 2.797926 4.845822 5.940917 6.294946 5.324221 5.246660 6.111596 4.849283 5.154803 3.569019 1.792539 1.773684 0.000000 4.984158 4.976439 2.640086 5.990806 6.230641 4.585541 7.088465 6.543473 5.401202 3.532966 4.124796 6.357199 2.165235 3.412772 1.094232 3.918995 2.174852 3.422463 7.256806 6.427565 4.564199 4.723732 7.262256 8.064264 7.043467 6.675324 6.096938 7.591782 3.841678 6.045871 7.217991 6.890662 0.000000 2.884480 2.930691 4.676322 7.450077 7.591206 6.778985 8.926706 6.956036 6.444113 5.389190 5.325836 6.895365 3.471225 2.176929 3.917591 1.092615 3.450495 2.183471 8.123685 8.390733 7.494926 6.901131 9.098016 9.547245 9.448989 7.115129 5.946010 7.710592 4.606740 6.323492 7.136869 7.907809 5.011461 0.000000 5.730812 2.937545 4.624469 8.137184 8.218414 6.866094 9.388730 8.445628 7.102683 5.577829 5.803519 7.722830 3.468638 3.904575 2.178387 3.446604 1.093478 2.179241 9.141181 8.521514 6.975971 7.015417 9.588090 10.298080 9.431527 8.606480 7.766797 9.444937 5.105871 7.099025 8.506696 8.346846 2.514227 4.353236 0.000000 C15H17Cl2N 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 0 265.0731999999999 AuxInfo=1/0/N:12,7,8,17,15,11,16,5,6,9,18,10,14,13,4,2,1,3/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:35ClClN2CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s3s6;s9s10;s9;s3;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7395793 0.1550597 0.1540170 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= 55705 LenC2= 9852 LenP2D= 31214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.01D-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= 217 217 217 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1555.25058676012 -1555.34365523878 -0.093068478666 -1555.56249104706 -0.218835808274 -1555.50400690235 0.058484144706 -1555.59998324658 -0.095976344229 -1555.60967161160 -0.009688365023 -1555.61024515867 -0.000573547069 -1555.61037435396 -0.000129195288 -1555.61037613292 -0.000001778956 -1555.61054492058 -0.000168787668 -1555.61054494663 -0.000000026046 -1555.61054499146 -0.000000044830 -1555.61054535082 -0.000000359361 -1555.61054541030 -0.000000059483 -1555.61054541352 -0.000000003215 -1555.61054541366 -0.000000000143 -1555.61054541373 -0.000000000064 -1555.61054541369 0.000000000039 -1555.61054541 18 1.549663001069e+03 -6.649428884592e+03 2.050256715011e+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=359036384. 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= 1.15D-14 1.00D-09 XBig12= 5.75D+02 1.25D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.20D+02 2.45D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.45D-01 1.36D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.36D-04 3.09D-03. 64 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.76D-07 3.30D-05. 7 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.02D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 6.08D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.526 0.195 139.827 -8.341 3.021 160.149 495.387 -13.838 250.958 -26.097 13.625 317.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2752.800S 2018-01-10T04:37:44.000+01:00 -100.70529 -100.70175 -14.00156 -9.97092 -9.96731 -9.96271 -9.95691 -9.93783 -9.92797 -9.92500 -9.92278 -9.91930 -9.91107 -9.90854 -9.90567 -9.90134 -9.88969 -9.88195 -9.18419 -9.18075 -7.00999 -7.00656 -6.99624 -6.99586 -6.99269 -6.99248 -0.86736 -0.81519 -0.78669 -0.77772 -0.74799 -0.72802 -0.69480 -0.67998 -0.64824 -0.63338 -0.62557 -0.61940 -0.56564 -0.55871 -0.51940 -0.51181 -0.47555 -0.45762 -0.44520 -0.43284 -0.42524 -0.41677 -0.40662 -0.39420 -0.39381 -0.39178 -0.37404 -0.36773 -0.36385 -0.35547 -0.34830 -0.34749 -0.33982 -0.33483 -0.32851 -0.32000 -0.31075 -0.30641 -0.29396 -0.28405 -0.27946 -0.27515 -0.26937 -0.26584 -0.24601 -0.22953 -0.22161 -0.18660 -0.08485 -0.05116 -0.03974 -0.03326 0.00645 0.01669 0.06867 0.08201 0.08634 0.10054 0.10681 0.11576 0.12197 0.12563 0.12606 0.13387 0.13631 0.14181 0.14490 0.15258 0.15520 0.15762 0.15923 0.16140 0.17205 0.18344 0.18671 0.19579 0.20303 0.20723 0.21340 0.22479 0.22595 0.23553 0.24827 0.25009 0.25633 0.26246 0.27155 0.27553 0.28317 0.28800 0.30068 0.30895 0.31274 0.32746 0.33104 0.33388 0.34314 0.34547 0.35123 0.35621 0.36271 0.36850 0.38055 0.38657 0.39175 0.39590 0.39996 0.40642 0.41289 0.42523 0.43279 0.43369 0.45101 0.45558 0.46847 0.48054 0.48486 0.49477 0.50940 0.51183 0.52644 0.54044 0.54537 0.55182 0.55671 0.57178 0.58477 0.60159 0.60953 0.63043 0.64358 0.65015 0.66024 0.68066 0.69424 0.71188 0.72039 0.72713 0.75332 0.76867 0.78615 0.80998 0.84134 0.84668 0.87580 0.89114 0.89611 0.94764 0.94956 0.95648 0.95868 0.97834 0.99771 1.00439 1.01607 1.03613 1.05152 1.06604 1.07725 1.08326 1.10774 1.10960 1.12133 1.13925 1.15377 1.16439 1.18785 1.20014 1.22170 1.26478 1.26703 1.27707 1.28715 1.36901 1.41605 1.41783 1.44241 1.52009 5.87566 5.89587 5.90611 5.91092 5.91443 5.95662 8.78454 8.87661 22.28168 22.39412 22.50837 22.53971 22.56254 22.56655 22.61952 22.63050 22.64555 22.65892 22.66942 22.67503 22.68298 22.74841 22.76402 31.57807 217.68087 217.79059 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 Cl N 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 H -0.049606 -0.059539 -0.061199 0.315680 -0.561236 -0.556807 -0.746030 -0.724699 0.469675 0.126962 -0.497711 -0.832014 0.379323 -0.288456 -0.355299 -0.214234 -0.211736 -0.109817 0.218174 0.225833 0.223522 0.245944 0.221603 0.214550 0.209509 0.216715 0.242646 0.201993 0.261740 0.240262 0.235041 0.228995 0.255914 0.278004 0.256300 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 Cl Cl N C C C C C C C C C C C C C C C -0.049606 -0.059539 -0.061199 0.315680 -0.117229 -0.087342 -0.100368 -0.063346 0.469675 0.126962 -0.235971 -0.127716 0.379323 -0.288456 -0.099385 0.063770 0.044564 -0.109817 0.00000 -1.79247999e+00 9.95338957e-01 -2.68166225e-01 2.97525664e+02 1.94880638e-01 1.39826889e+02 -8.34056501e+00 3.02053680e+00 1.60149102e+02 -10.2000 -5.5677 0.0021 0.0024 0.0025 4.0816 20.6082 40.1952 40.5386 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 20.5726 40.1210 40.5295 82.4370 111.4023 116.5272 148.4832 162.9377 171.9733 197.0288 204.8347 216.4981 239.6574 261.3359 279.0754 290.2745 318.3030 339.5895 366.8190 382.2453 400.7637 418.1409 437.7587 458.7511 476.4117 495.5897 513.0715 533.3156 595.6640 609.1193 637.3229 684.0375 711.3852 774.6161 810.8369 819.4923 843.6959 858.7527 875.2074 879.9139 905.6469 916.0392 941.4379 942.0639 951.6117 990.8451 1002.9604 1016.7360 1024.7973 1033.8299 1078.3600 1126.2573 1134.1096 1145.8340 1147.7944 1187.8041 1226.8881 1242.8473 1259.5997 1272.9678 1290.2729 1308.6972 1329.4295 1333.4025 1362.0789 1381.6190 1383.3821 1395.6501 1401.4244 1435.0945 1441.8821 1444.4327 1458.4479 1464.0319 1464.6773 1471.3808 1483.4308 1488.0929 1549.0043 1583.0730 1618.2559 1647.2449 2938.0003 2960.9021 2963.5005 2966.1432 2976.4413 2997.6442 3034.5972 3059.3032 3062.2849 3065.5022 3071.3444 3082.9474 3089.3314 3125.3869 3154.2007 3176.1586 3180.4829 7.0769 4.6645 5.6822 3.4612 4.6373 3.2915 1.2788 6.5091 7.8240 1.8445 1.2647 2.9767 1.4568 2.0101 3.7765 4.0631 2.4060 3.1443 10.1175 3.1792 2.5140 3.2692 3.1963 2.9173 3.8961 4.2644 3.6694 4.6035 3.9082 3.6475 7.3167 6.7593 4.2340 4.1563 1.7976 2.6513 1.7222 1.3817 3.7567 2.0860 1.5121 2.3274 1.4057 1.3711 1.9374 1.7164 1.3721 2.1216 2.4242 1.4766 2.4497 1.5600 1.4245 1.5744 1.8345 1.9310 2.5692 1.6344 2.5662 1.3184 1.9264 3.2345 2.0429 3.1011 2.4559 1.2195 5.0011 1.2416 1.2053 1.0856 1.4575 1.6106 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