Gaussian 09 GINC-KIMIK2029 CBGUSER 000288959 EM64L-G09RevD.01 9-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 279.65569999999985 0 1 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32646.inp" -scrdir="/scratch/" chk=000288959.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 000288959 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 10 4 5 8 9 7 12 6 22 10 11 10 13 23 24 25 26 27 28 14 29 15 30 16 31 17 18 16 32 33 19 34 20 35 21 36 21 37 38 1.8059 1.2176 1.5258 1.5159 1.5408 1.541 1.4047 1.4053 1.3384 1.0958 1.4941 1.5036 1.4864 1.407 1.0955 1.0959 1.0977 1.0976 1.0957 1.0957 1.5066 1.1268 1.3954 1.0892 1.3929 1.0951 1.4055 1.4 1.4005 1.0903 1.0884 1.3956 1.093 1.3993 1.0893 1.3996 1.0889 1.3973 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 4 4 4 5 5 8 3 3 7 3 3 6 5 5 10 4 4 10 3 3 3 23 23 24 3 3 3 26 26 27 2 2 6 1 1 1 6 6 14 4 4 15 7 7 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 9 8 9 9 7 12 12 6 22 22 10 11 11 10 13 13 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 6 14 29 14 29 29 15 30 30 16 31 31 17 18 18 16 32 32 15 33 33 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 113.3557 109.061 108.97 107.2012 107.2327 111.0231 121.5842 119.5561 118.8596 124.8161 114.0635 121.1201 121.7485 123.7428 114.498 121.9343 120.2237 117.842 111.7686 111.7301 111.1585 107.1338 107.346 107.4574 111.1749 111.7229 111.7118 107.5743 107.3037 107.1102 121.2302 122.227 116.5426 109.2674 110.3747 104.9754 111.5208 110.0168 110.4805 120.6473 119.8797 119.4731 120.4282 118.7745 120.7973 117.6292 122.5011 119.8582 120.3585 119.8357 119.8058 119.4828 120.2924 120.2249 120.0211 119.8114 120.1645 119.8152 120.8156 119.3683 120.1127 119.8539 120.0333 120.3315 119.6868 119.9816 119.8573 120.0229 120.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 12 12 3 3 7 7 3 3 22 22 5 5 11 11 5 5 5 10 10 10 4 4 13 13 4 4 10 10 1 1 6 6 29 29 4 4 30 30 7 7 31 31 11 11 18 18 11 11 17 17 12 12 32 32 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 6 6 6 6 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 7 12 7 12 6 22 6 22 6 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 15 30 15 30 10 11 10 11 2 7 2 7 1 14 29 1 14 29 2 6 2 6 16 31 16 31 17 18 17 18 17 18 16 32 16 32 15 33 15 33 19 34 19 34 20 35 20 35 13 33 13 33 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -0.6936 179.3871 -120.0348 60.0459 118.6247 -61.2946 0.1671 -179.672 120.5687 -59.2704 -120.1423 60.0186 -60.2127 179.7443 59.7079 176.6917 56.6487 -63.3877 59.8699 -60.1731 179.7905 -60.1058 179.7027 59.7339 62.955 -57.2365 -177.2053 179.7574 59.566 -60.4028 0.0551 -179.9326 179.975 -0.0128 179.9556 -0.0701 0.0341 -179.9916 1.0001 179.7446 -179.1715 -0.427 178.2571 -1.6031 -0.5957 179.5441 39.5292 -82.767 154.2805 -141.644 96.0598 -26.8928 -178.7882 1.0704 1.1998 -178.9415 -0.0155 179.9808 179.9963 -0.0074 148.7852 -32.4523 -89.5579 89.2046 33.1295 -148.108 -0.0275 179.9706 179.9982 -0.0038 0.0225 -179.9781 -179.9737 0.0257 179.3773 0.0135 0.5808 -178.7831 -179.4871 0.8555 -0.7513 179.5913 -0.0012 179.9994 -179.9992 0.0014 -0.0454 179.901 179.3161 -0.7374 0.3904 -179.5113 -179.9472 0.1511 -0.3173 179.6845 179.7363 -0.2618 0.1449 -179.857 -179.9537 0.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 12083 LenP2D= 38629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00231 0.00247 0.00389 0.00520 0.01167 0.01258 0.01430 0.01565 0.01647 0.01728 0.01934 0.02052 0.02063 0.02065 0.02074 0.02092 0.02108 0.02114 0.02116 0.02120 0.02122 0.02126 0.02145 0.02150 0.02321 0.04494 0.04654 0.05445 0.05463 0.05479 0.05541 0.05569 0.05661 0.07555 0.08131 0.11579 0.12787 0.14847 0.15570 0.15851 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16013 0.16015 0.16028 0.16095 0.16155 0.17511 0.17938 0.19156 0.21994 0.22010 0.22104 0.22602 0.23600 0.23862 0.24385 0.24468 0.24929 0.25233 0.26021 0.27757 0.28356 0.28525 0.29467 0.30229 0.31243 0.31917 0.32071 0.33766 0.33903 0.33942 0.34075 0.34150 0.34180 0.34192 0.34230 0.34388 0.34495 0.34748 0.34857 0.34925 0.34954 0.34982 0.35006 0.35199 0.37633 0.40221 0.41385 0.41817 0.42154 0.44210 0.45162 0.45377 0.45768 0.45863 0.46031 0.46384 0.50884 0.56447 0.82807 RFO step: Lambda=-2.15436794D-08. 1 2 0.00130866 0.00000092 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A65 A66 A67 A68 A69 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.66216 2.41148 2.89718 2.86023 2.96022 2.96204 2.69135 2.68073 2.57728 2.07651 2.81644 2.86808 2.82064 2.68676 2.08675 2.08871 2.08555 2.08635 2.08890 2.08629 2.86182 2.07906 2.66331 2.07031 2.65387 2.06889 2.67844 2.67985 2.67969 2.07065 2.06936 2.66751 2.07138 2.66608 2.07024 2.67214 2.07020 2.67414 2.07079 2.07073 1.97142 1.92219 1.92161 1.87695 1.87066 1.89878 2.12117 2.09758 2.06442 2.19866 2.01515 2.06924 2.10157 2.18793 1.99369 2.12226 2.10117 2.05975 1.93246 1.92447 1.93582 1.88657 1.89111 1.89206 1.93640 1.92445 1.93174 1.89580 1.88928 1.88481 2.10629 2.12633 2.05051 1.92393 1.89598 1.79145 2.00755 1.91027 1.92231 2.11489 2.09091 2.07739 2.10469 2.05392 2.12458 2.08095 2.12265 2.07956 2.09784 2.09071 2.09464 2.08337 2.10157 2.09824 2.10357 2.08416 2.09541 2.10121 2.08822 2.09375 2.09510 2.09240 2.09568 2.09733 2.09283 2.09303 2.08957 2.09683 2.09678 0.01621 -3.13240 -2.08267 1.05190 2.10667 -1.04194 0.00370 -3.11944 2.12828 -0.99486 -2.11582 1.04422 -1.06875 3.12741 1.03137 3.05945 0.97243 -1.12361 1.03885 -1.04817 3.13897 -1.02352 -3.12461 1.07421 1.12705 -0.97404 -3.05841 -3.13147 1.05061 -1.03375 -0.00513 3.13520 -3.13983 0.00050 -3.13583 0.00440 -0.00104 3.13919 -0.03414 3.10824 3.08849 -0.05232 -3.08701 0.04371 0.05388 -3.09859 0.44366 -1.70691 2.40160 -2.69719 1.43543 -0.73925 3.10598 -0.02461 -0.03438 3.11822 0.00023 -3.14115 3.14060 -0.00078 1.73604 -1.39776 -2.38176 0.76762 -0.21341 2.93598 0.00085 -3.14143 -3.13939 0.00152 -0.00044 3.14111 3.14094 -0.00070 -3.13235 0.01974 0.00165 -3.12945 3.12702 -0.01326 -0.00678 3.13612 -0.00009 3.14154 -3.14100 0.00063 0.00399 -3.13516 3.13502 -0.00414 0.00630 -3.13819 -3.13661 0.00209 -0.00451 3.14062 3.13464 -0.00341 -0.00060 3.13745 -3.13930 -0.00125 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00007 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00007 0.00000 -0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00008 0.00010 -0.00001 0.00006 -0.00005 0.00000 0.00000 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0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00004 0.00010 0.00002 0.00010 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00009 -0.00011 0.00001 0.00000 -0.00007 -0.00008 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00006 0.00001 0.00006 -0.00006 0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00006 -0.00006 0.00008 -0.00004 0.00011 -0.00003 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00006 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 -0.00007 -0.00003 0.00002 0.00001 0.00005 0.00003 0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00003 0.00004 0.00011 -0.00014 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00013 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00013 0.00024 0.00027 0.00038 0.00029 0.00040 -0.00014 -0.00019 -0.00028 -0.00034 -0.00028 -0.00034 0.00010 0.00015 0.00012 0.00023 0.00029 0.00026 0.00014 0.00020 0.00017 -0.00037 -0.00038 -0.00033 -0.00032 -0.00033 -0.00028 -0.00032 -0.00034 -0.00029 -0.00005 -0.00001 -0.00016 -0.00012 0.00001 0.00000 0.00011 0.00010 0.00005 -0.00008 0.00011 -0.00002 0.00017 0.00004 0.00029 0.00016 -0.00039 -0.00036 -0.00024 -0.00051 -0.00049 -0.00037 -0.00018 -0.00004 -0.00022 -0.00008 0.00004 0.00000 0.00009 0.00005 0.00058 0.00065 0.00055 0.00062 0.00043 0.00050 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00004 0.00008 0.00000 0.00000 -0.00002 -0.00007 -0.00009 -0.00007 -0.00006 0.00000 0.00001 -0.00004 0.00004 -0.00006 0.00002 0.00010 0.00010 0.00012 0.00012 0.00004 0.00005 0.00003 0.00004 -0.00006 0.00002 -0.00006 0.00002 -0.00001 -0.00009 -0.00002 -0.00010 -0.00026 -0.00005 -0.00002 0.00007 0.00005 -0.00009 0.00002 -0.00001 -0.00003 0.00001 0.00006 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00015 0.00016 -0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00008 0.00005 -0.00001 0.00010 -0.00010 0.00004 0.00000 -0.00004 -0.00008 0.00000 0.00000 0.00001 0.00005 0.00001 0.00003 -0.00004 0.00008 0.00000 -0.00001 -0.00005 -0.00001 0.00005 -0.00005 0.00007 0.00006 0.00020 -0.00021 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00013 -0.00016 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00051 0.00045 0.00068 0.00062 0.00067 0.00062 -0.00040 -0.00042 -0.00063 -0.00064 -0.00063 -0.00064 -0.00002 0.00000 -0.00002 0.00012 0.00015 0.00013 0.00008 0.00011 0.00009 -0.00043 -0.00042 -0.00038 -0.00033 -0.00032 -0.00027 -0.00035 -0.00034 -0.00029 -0.00025 -0.00016 -0.00019 -0.00011 0.00014 0.00014 0.00009 0.00009 0.00002 -0.00001 0.00003 0.00000 0.00030 0.00029 0.00033 0.00031 -0.00065 -0.00063 -0.00039 -0.00068 -0.00066 -0.00042 -0.00018 -0.00017 -0.00027 -0.00025 0.00004 0.00001 0.00013 0.00009 0.00184 0.00186 0.00182 0.00185 0.00159 0.00161 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00005 0.00000 -0.00008 -0.00002 0.00007 0.00005 0.00003 0.00002 0.00005 0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 3.66189 2.41143 2.89716 2.86030 2.96027 2.96195 2.69137 2.68072 2.57725 2.07653 2.81650 2.86811 2.82065 2.68676 2.08677 2.08872 2.08555 2.08636 2.08892 2.08631 2.86188 2.07904 2.66333 2.07032 2.65389 2.06889 2.67839 2.67987 2.67970 2.07066 2.06937 2.66755 2.07138 2.66606 2.07026 2.67213 2.07021 2.67417 2.07080 2.07074 1.97140 1.92205 1.92177 1.87691 1.87071 1.89878 2.12116 2.09759 2.06442 2.19869 2.01507 2.06929 2.10156 2.18803 1.99359 2.12230 2.10117 2.05971 1.93238 1.92447 1.93582 1.88658 1.89115 1.89207 1.93643 1.92440 1.93182 1.89580 1.88926 1.88476 2.10628 2.12638 2.05047 1.92400 1.89604 1.79165 2.00734 1.91024 1.92227 2.11489 2.09090 2.07740 2.10469 2.05394 2.12455 2.08108 2.12249 2.07960 2.09784 2.09071 2.09464 2.08337 2.10157 2.09825 2.10354 2.08420 2.09540 2.10121 2.08818 2.09380 2.09512 2.09238 2.09569 2.09732 2.09284 2.09302 2.08957 2.09685 2.09677 0.01672 -3.13195 -2.08200 1.05252 2.10735 -1.04132 0.00329 -3.11986 2.12765 -0.99550 -2.11645 1.04358 -1.06878 3.12742 1.03135 3.05957 0.97258 -1.12349 1.03893 -1.04807 3.13905 -1.02395 -3.12503 1.07383 1.12673 -0.97436 -3.05868 -3.13182 1.05028 -1.03404 -0.00538 3.13504 -3.14002 0.00039 -3.13569 0.00454 -0.00094 3.13928 -0.03412 3.10823 3.08852 -0.05232 -3.08671 0.04399 0.05420 -3.09828 0.44301 -1.70754 2.40121 -2.69787 1.43477 -0.73967 3.10580 -0.02478 -0.03465 3.11797 0.00027 -3.14114 3.14073 -0.00069 1.73787 -1.39591 -2.37994 0.76947 -0.21182 2.93759 0.00083 -3.14142 -3.13940 0.00153 -0.00040 3.14109 3.14101 -0.00068 -3.13236 0.01977 0.00162 -3.12944 3.12697 -0.01322 -0.00681 3.13618 -0.00015 3.14155 -3.14108 0.00061 0.00406 -3.13511 3.13505 -0.00412 0.00634 -3.13814 -3.13665 0.00205 -0.00457 3.14059 3.13460 -0.00342 -0.00061 3.13741 -3.13931 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005872 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.183210e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 10 4 5 8 9 7 12 6 22 10 11 10 13 23 24 25 26 27 28 14 29 15 30 16 31 17 18 16 32 33 19 34 20 35 21 36 21 37 38 1.9379 1.2761 1.5331 1.5136 1.5665 1.5674 1.4242 1.4186 1.3638 1.0988 1.4904 1.5177 1.4926 1.4218 1.1043 1.1053 1.1036 1.1041 1.1054 1.104 1.5144 1.1002 1.4094 1.0956 1.4044 1.0948 1.4174 1.4181 1.418 1.0957 1.0951 1.4116 1.0961 1.4108 1.0955 1.414 1.0955 1.4151 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 8 3 3 7 3 3 6 5 5 10 4 4 10 3 3 3 23 23 24 3 3 3 26 26 27 2 2 6 1 1 1 6 6 14 4 4 15 7 7 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 9 8 9 9 7 12 12 6 22 22 10 11 11 10 13 13 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 6 14 29 14 29 29 15 30 30 16 31 31 17 18 18 16 32 32 15 33 33 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 112.9543 110.1336 110.1003 107.5412 107.1808 108.792 121.5339 120.1826 118.2823 125.9739 115.4595 118.5586 120.4109 125.3589 114.2301 121.5966 120.3881 118.0153 110.7217 110.2639 110.9144 108.0923 108.3524 108.4072 110.9477 110.2628 110.6805 108.6214 108.2476 107.9917 120.6814 121.8299 117.4857 110.2332 108.6319 102.6427 115.0239 109.4505 110.1401 121.1741 119.8004 119.0255 120.5898 117.6807 121.7294 119.2295 121.6188 119.1502 120.1975 119.7887 120.0138 119.3682 120.4114 120.2204 120.5257 119.4136 120.058 120.3905 119.6462 119.9633 120.0405 119.8857 120.0736 120.1682 119.9101 119.9215 119.7234 120.1394 120.1368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 12 12 3 3 7 7 3 3 22 22 5 5 11 11 5 5 5 10 10 10 4 4 13 13 4 4 10 10 1 1 6 6 29 29 4 4 30 30 7 7 31 31 11 11 18 18 11 11 17 17 12 12 32 32 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 6 6 6 6 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 7 12 7 12 6 22 6 22 6 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 15 30 15 30 10 11 10 11 2 7 2 7 1 14 29 1 14 29 2 6 2 6 16 31 16 31 17 18 17 18 17 18 16 32 16 32 15 33 15 33 19 34 19 34 20 35 20 35 13 33 13 33 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 0.9289 -179.4734 -119.3284 60.2692 120.7035 -59.6988 0.2118 -178.731 121.9416 -57.0012 -121.2278 59.8293 -61.2351 179.1875 59.0929 175.2937 55.7163 -64.3783 59.5215 -60.0559 179.8494 -58.6432 -179.0272 61.5475 64.5754 -55.8086 -175.2338 -179.4202 60.1958 -59.2295 -0.2939 179.6335 -179.899 0.0285 -179.6699 0.2519 -0.0593 179.8625 -1.956 178.089 176.9573 -2.9977 -176.8728 2.5042 3.0869 -177.5361 25.4198 -97.7987 137.6017 -154.5377 82.2439 -42.3558 177.9595 -1.4099 -1.9696 178.661 0.0133 -179.9748 179.9433 -0.0448 99.4677 -80.0858 -136.4648 43.9816 -12.2274 168.219 0.0485 -179.9905 -179.874 0.0871 -0.0251 179.9723 179.9625 -0.04 -179.4704 1.1309 0.0943 -179.3044 179.1653 -0.7598 -0.3886 179.6863 -0.0054 179.9972 -179.9663 0.0362 0.2286 -179.6317 179.6234 -0.2369 0.3607 -179.805 -179.7145 0.1198 -0.2586 179.9443 179.6014 -0.1957 -0.0346 179.7624 -179.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.20490 0.51859 0.24772 0.51867 0.24030 0.51396 0.21523 0.51616 0.23878 0.51919 0.24969 0.51966 0.25227 0.51957 0.24832 2.5179 3.1509 1.9221 4.4680 -118.1267 -122.8097 -133.4601 0.5557 -3.9285 -3.5809 6.6721 1.9892 -8.6613 0.5557 -3.9285 -3.5809 108.5765 -24.2787 55.3178 23.1299 -0.7065 72.9785 18.8650 -21.2372 18.2221 -0.2285 -5892.8004 -1625.0154 -1479.1514 -228.7787 -153.2660 -148.8729 134.0752 -190.0791 158.4665 -1193.9637 -1225.4082 -492.3295 18.1224 -27.0062 -33.0142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599307 0.000000 4.593407 4.283792 0.000000 5.518769 3.708706 1.533119 0.000000 3.123111 3.631178 1.513570 2.539942 0.000000 2.844904 2.406376 2.564393 2.928863 1.363838 0.000000 5.349788 2.421867 2.581228 1.424203 2.873978 2.550018 0.000000 5.014941 5.329520 1.566481 2.541187 2.484742 3.600002 3.649951 0.000000 5.347621 5.366051 1.567442 2.541464 2.479788 3.590297 3.660394 2.548069 0.000000 4.177781 1.276101 3.008280 2.546333 2.477738 1.490395 1.492616 4.113002 4.128393 0.000000 1.937932 2.780025 3.983432 4.441767 2.561106 1.517724 3.896512 4.874799 4.843171 2.526150 0.000000 6.896023 4.861841 2.559234 1.418583 3.861413 4.347196 2.440344 3.104373 3.099226 3.826022 5.858654 0.000000 6.615083 2.838884 3.884757 2.469493 4.294887 3.841164 1.421773 4.818982 4.830698 2.498585 5.023820 2.815652 0.000000 2.815010 3.329106 4.833683 5.232857 3.496078 2.557616 4.628432 5.969726 5.321516 3.301454 1.514409 6.601461 5.628522 0.000000 7.909172 5.079954 3.863489 2.463434 5.001914 5.203865 2.823349 4.413646 4.413798 4.315155 6.654590 1.409361 2.436462 7.330257 0.000000 7.791657 4.243046 4.389965 2.856946 5.181730 5.004399 2.454766 5.134785 5.142049 3.799407 6.306023 2.451031 1.404368 6.913766 1.418032 0.000000 3.692396 3.751686 6.155076 6.386012 4.835289 3.741877 5.565642 7.276138 6.697018 4.162498 2.529556 7.732481 6.346159 1.417368 8.305532 7.695113 0.000000 3.513426 4.180569 4.729070 5.258531 3.573458 3.060854 4.911920 6.000949 4.783716 3.876230 2.560529 6.528553 5.961316 1.418115 7.343166 7.100292 2.445019 0.000000 4.864058 4.835496 7.160657 7.370150 5.913987 4.919128 6.566775 8.391648 7.474345 5.271189 3.833782 8.654393 7.253366 2.456412 9.180009 8.550605 1.411587 2.825204 0.000000 4.725687 5.177495 5.978906 6.418953 4.934626 4.422655 6.024585 7.312479 5.821396 5.049568 3.852643 7.599419 6.922110 2.454745 8.321826 8.022577 2.822330 1.410828 2.446678 0.000000 5.294934 5.458927 7.089369 7.388656 5.958531 5.198066 6.770819 8.411141 7.101278 5.650100 4.353525 8.599420 7.516836 2.839392 9.191749 8.704371 2.447560 2.449394 1.414036 1.415096 0.000000 2.639465 4.521314 2.219969 3.529035 1.098844 2.121411 3.972395 2.764634 2.780423 3.471273 2.781433 4.753671 5.393419 3.645077 5.983421 6.255146 5.012260 3.611805 6.050429 4.949913 6.027775 0.000000 6.112666 6.082403 2.212997 2.807608 3.456151 4.552346 4.099800 1.104258 2.788549 4.863643 5.904244 2.829482 5.069938 6.937646 4.106261 5.080712 8.249992 6.874623 9.322364 8.129703 9.273092 3.774168 0.000000 4.734615 5.978955 2.207913 3.502490 2.694137 3.946355 4.555250 1.105296 2.786438 4.777358 5.000598 4.129360 5.813197 6.064555 5.478131 6.204091 7.407025 6.022947 8.499709 7.322985 8.466517 2.509990 1.788612 0.000000 4.915937 5.051588 2.214977 2.793073 2.774691 3.584485 3.593266 1.103624 3.521685 3.958866 4.776562 3.417194 4.668856 6.053320 4.529099 5.064906 7.254626 6.335170 8.477706 7.704698 8.677992 3.142377 1.790197 1.791656 0.000000 5.492859 5.118390 2.216572 2.790400 2.770991 3.570977 3.609340 3.522118 1.104051 3.986965 4.725438 3.403651 4.686060 4.907510 4.523252 5.072313 6.224666 4.191355 6.845613 5.067455 6.353340 3.171974 3.806397 3.807531 4.389736 0.000000 5.086846 6.010586 2.208825 3.502862 2.688561 3.936126 4.563245 2.787889 1.105399 4.789681 4.967858 4.126267 5.822670 5.420314 5.478889 6.210291 6.832247 4.798285 7.585681 5.819042 7.153291 2.526412 3.133520 2.569196 3.806454 1.794500 0.000000 6.389783 6.116628 2.213141 2.809632 3.451945 4.545032 4.111427 2.785675 1.104018 4.878399 5.878090 2.826109 5.084109 6.383669 4.109400 5.091346 7.740071 5.832428 8.499175 6.807169 8.093186 3.784133 2.570136 3.127489 3.805468 1.789165 1.787362 0.000000 2.428848 2.489250 4.654448 4.886276 3.341293 2.150805 4.112124 5.415689 5.708037 2.658622 1.100192 6.270999 5.046084 2.156668 6.913136 6.392731 2.604523 3.452467 4.011524 4.606635 4.832200 3.664498 6.437147 5.633192 5.105101 5.630932 5.915447 6.687645 0.000000 7.319650 5.838037 2.759388 2.181143 4.239342 4.994711 3.437992 2.955929 2.942726 4.721194 6.507329 1.095561 3.911078 7.260584 2.164460 3.436942 8.479873 7.063253 9.386840 8.130735 9.234996 4.954564 2.339414 3.868137 3.481280 3.456313 3.859369 2.324016 7.014112 0.000000 6.782464 2.464097 4.740222 3.443571 4.875902 4.135135 2.160149 5.705428 5.720552 2.654391 5.055461 3.909858 1.094810 5.556621 3.443031 2.188160 6.039566 6.050389 6.907143 6.920047 7.313266 5.956769 6.058260 6.653359 5.457578 5.481887 6.665847 6.075601 4.892359 5.005394 0.000000 8.943013 6.152801 4.731593 3.451300 5.981654 6.272272 3.919072 5.109887 5.107311 5.410875 7.736591 2.172872 3.430583 8.399666 1.095743 2.183097 9.382384 8.352076 10.224722 9.290839 10.187126 6.914756 4.595568 6.150561 5.264171 5.253155 6.149318 4.595583 8.004112 2.485305 4.355654 0.000000 8.755899 4.897925 5.484991 3.951998 6.245639 5.975263 3.449030 6.190246 6.198380 4.672462 7.197617 3.443331 2.174476 7.745319 2.184749 1.095057 8.405672 7.968418 9.203018 8.809056 9.394364 7.327313 6.082782 7.270785 6.068193 6.076936 7.277901 6.094548 7.193436 4.338959 2.534496 2.517306 0.000000 3.815990 3.655937 6.553613 6.695440 5.221109 4.012532 5.755212 7.547932 7.303679 4.288068 2.720117 8.048151 6.441747 2.176334 8.546597 7.834795 1.096129 3.437191 2.178088 3.918433 3.441209 5.444064 8.546784 7.719879 7.365353 6.932365 7.477383 8.330723 2.335385 8.851493 6.019653 9.635538 8.491756 0.000000 3.503202 4.411775 3.929236 4.645925 2.907357 2.812386 4.585971 5.192375 3.791957 3.788929 2.774599 5.862628 5.759772 2.179025 6.812183 6.772156 3.438108 1.095523 3.920720 2.175887 3.441522 2.865519 6.014445 5.160338 5.667501 3.238461 3.732490 4.845227 3.820980 6.271689 6.046403 7.779049 7.714655 4.342139 0.000000 5.687377 5.468795 8.169568 8.300228 6.917757 5.849064 7.397026 9.381778 8.539446 6.080737 4.704492 9.572560 7.964868 3.446789 10.012030 9.279416 2.175719 3.920687 1.095502 3.440822 2.179942 7.073175 10.321189 9.511264 9.403513 7.905036 8.672420 9.555867 4.688194 10.351747 7.497745 11.055444 9.853589 2.506473 5.016195 0.000000 5.476866 6.003123 6.260861 6.756339 5.386163 5.099372 6.530283 7.612898 5.823566 5.740804 4.733866 7.825499 7.427423 3.446192 8.581235 8.404883 3.918144 2.175556 3.439922 1.095814 2.179520 5.342631 8.342858 7.577813 8.139675 4.988867 5.758934 6.734073 5.578095 8.254376 7.523508 9.483354 9.196616 5.014243 2.504399 4.346995 0.000000 6.333501 6.428928 8.058742 8.330412 6.985486 6.263548 7.718332 9.412887 7.953872 6.659148 5.449285 9.485279 8.389531 3.935175 10.032711 9.531923 3.441058 3.442270 2.180881 2.181808 1.095783 7.038344 10.242281 9.458271 9.722954 7.138002 7.992722 8.907960 5.905897 10.107087 8.155454 10.995206 10.171484 4.347306 4.346460 2.513208 2.511860 0.000000 0.4655579 0.1848194 0.1632948 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11999 LenP2D= 38270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1267.97265492798 -1268.04692469406 -0.074269766084 -1268.22143630434 -0.174511610283 -1265.50137858217 2.720057722171 -1267.97959524366 -2.478216661483 -1268.30172946315 -0.322134219491 -1268.31817007407 -0.016440610926 -1268.32031203266 -0.002141958591 -1268.32066627808 -0.000354245416 -1268.32068008754 -0.000013809456 -1268.32068434312 -0.000004255582 -1268.32087054097 -0.000186197852 -1268.32087115980 -0.000000618834 -1268.32087103903 0.000000120770 -1268.32087119893 -0.000000159895 -1268.32087120583 -0.000000006902 -1268.32087120710 -0.000000001271 -1268.32087120726 -0.000000000160 -1268.32087120728 -0.000000000021 -1268.32087121 19 1.263866033708e+03 -6.428843173844e+03 2.168506952123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.90625469e-01 1.23965908e+00 7.56225758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010083800 0.015531617 -0.034812186 -0.024464048 -0.076937014 0.003081634 -0.003819369 -0.006403193 -0.000134277 -0.005564116 0.008202955 -0.003435225 0.014496241 0.020434276 0.004545036 0.000861428 -0.022273200 0.001810347 -0.004003465 -0.004578767 -0.001303322 0.003780507 0.004050191 -0.007257531 -0.001665562 0.005901332 0.006671081 0.020523956 0.072614853 -0.003670364 0.003256727 -0.025087637 0.005668076 0.001462657 0.005572693 -0.000267690 -0.000796418 -0.011893677 0.001633370 0.001404376 -0.006610929 -0.001821866 0.010472934 0.005370794 0.003431823 0.003288303 -0.009200575 0.002739415 0.004843867 -0.007543387 -0.001259767 -0.000733384 0.007828799 -0.000604980 -0.002284972 -0.006212007 0.007704898 -0.003354251 0.008480902 -0.000279110 -0.007221903 -0.000505862 0.008380160 -0.001940409 -0.000362197 -0.002162748 0.004872680 0.002278051 0.002810895 -0.005058447 0.004425613 -0.001159943 0.000324843 -0.003543062 -0.002652656 -0.002098319 -0.002716983 0.002928113 -0.004110770 0.004225937 -0.003769562 0.005665293 0.001991390 0.000904417 0.001096259 0.014031756 0.008114639 0.001632546 0.003595662 0.000110560 -0.001215562 0.000591804 -0.000619598 0.003419777 0.001153923 0.001214371 0.002858921 -0.003168223 0.001624260 0.001092764 -0.001421825 -0.001318863 0.000481649 0.001275608 -0.003818085 -0.000780828 -0.003573218 0.002890095 -0.002842390 0.004078085 0.000419184 -0.003797715 0.000395513 0.003665399 0.076937014 0.012405643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.33685088245 -1268.33686965710 -0.000018774654 -1268.33686951402 0.000000143089 -1268.33686972372 -0.000000209706 -1268.33686974486 -0.000000021141 -1268.33686975258 -0.000000007714 -1268.33686975304 -0.000000000466 -1268.33686975309 -0.000000000045 -1268.33686975308 0.000000000010 -1268.33686975 9 1.262774561753e+03 -6.372237118494e+03 2.140913698129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.678042 -18.750363 -9.988704 -9.968641 -9.947174 -9.933760 -9.931902 -9.929802 -9.924808 -9.923252 -9.923079 -9.918475 -9.917442 -9.914826 -9.910740 -9.910024 -9.909590 -9.909138 -9.908814 -9.906283 -9.903967 -9.156715 -6.982112 -6.969165 -6.968912 -0.944090 -0.808783 -0.793519 -0.770320 -0.754869 -0.715929 -0.694592 -0.685984 -0.680445 -0.677759 -0.634950 -0.621102 -0.595100 -0.572458 -0.559285 -0.549515 -0.527138 -0.518684 -0.477095 -0.468737 -0.457576 -0.440487 -0.424294 -0.421735 -0.406643 -0.402296 -0.399908 -0.391477 -0.385425 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57.406103 57.403979 57.404598 57.400003 57.397961 57.401642 57.393619 57.396386 57.398109 57.402303 57.395122 57.399985 57.395739 57.382560 57.385153 105.841671 561.795769 1.262774561753D+03 PT7189.600S Mon Apr 9 14:33:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.009104 -0.194411 0.029364 0.529032 -0.291991 0.335179 0.092635 -0.731478 -0.733902 -0.142760 -0.830727 -0.425664 -0.379199 0.544717 -0.260752 -0.247406 -0.408501 -0.359392 -0.236693 -0.235848 -0.245205 0.261146 0.231803 0.223866 0.244100 0.245479 0.222191 0.232947 0.326072 0.248667 0.283936 0.233687 0.241030 0.270809 0.245062 0.231128 0.228069 0.232113 0.00000 -9.93376 -9.93190 -9.92980 -9.92481 -9.92325 -9.92308 -9.91848 -9.91744 -9.91483 -9.91074 -9.91002 -9.90959 -9.90914 -9.90881 -9.90628 -9.90397 -9.15671 -6.98211 -6.96916 -6.96891 -0.94409 -0.80878 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.81413 0.75352 0.54567 0.89817 0.90829 0.80294 0.08062 0.04837 0.21878 1.17440 0.81404 0.75552 0.55783 0.84450 0.90380 0.85871 0.14354 0.17660 0.17428 1.17439 0.81400 0.75387 0.54925 0.86180 0.90302 0.84660 0.15732 0.18918 0.10439 1.17441 0.81415 0.75564 0.52501 0.85532 0.90495 0.84520 0.15613 0.11226 0.08152 1.17441 0.81413 0.75547 0.52407 0.84610 0.90358 0.85581 0.07975 0.11378 0.15669 1.17443 0.81416 0.75682 0.53725 0.85661 0.88500 0.85654 0.17293 0.01343 0.17226 0.51067 0.21501 0.51201 0.26206 0.51052 0.26911 0.50942 0.24894 0.50973 0.25276 0.51066 0.26923 0.51196 0.25930 0.50749 0.17778 0.51772 0.24066 0.50999 0.20144 0.51581 0.25360 0.51537 0.24693 0.51507 0.25057 0.51664 0.24340 0.51578 0.25491 0.51597 0.25883 0.51573 0.25435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.081627 -0.218215 0.010480 0.524300 -0.345194 0.340927 0.101357 -0.703375 -0.709760 -0.144038 -0.763352 -0.421149 -0.374650 0.607351 -0.253885 -0.244886 -0.403239 -0.353833 -0.224584 -0.223785 -0.239427 0.274320 0.225924 0.220374 0.241641 0.237502 0.220108 0.228743 0.314729 0.241620 0.288573 0.230593 0.237707 0.234362 0.239960 0.229310 0.225200 0.229917 0.00000 9.81109606e-01 1.19329192e+00 7.40778282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4937 3.0330 1.8829 4.3547 -115.6846 -122.9820 -132.9807 7.4057 -5.5140 0.4170 8.1978 0.9005 -9.0983 7.4057 -5.5140 0.4170 101.0062 -30.3918 40.2055 21.8409 -36.2035 79.1904 28.5148 -18.0846 6.0836 -16.0842 -5977.4696 -1673.3500 -1626.2731 -212.6361 -194.4897 -340.5566 197.3072 -201.2933 215.4526 -1202.1639 -1246.2562 -519.7692 46.0907 -25.4921 -155.2441 0 -1268.3368698 4.814E-9 1.332E-5 6.094868,0.669473,-6.764341,5.5059572,-4.099513,0.310052 C01 [X(C19H17Cl1O1)] 0.9811096 1.1932919 0.7407783 @ -0.000001316 -0.000001039 0.000002451 0.000005749 0.000003852 -0.000006164 0.000006563 0.000043059 0.000031495 -0.000001510 -0.000000894 -0.000015773 0.000010702 -0.000039975 0.000001979 0.000010575 0.000029033 -0.000002612 0.000012090 0.000032815 -0.000009060 -0.000000397 -0.000020314 -0.000017751 -0.000000226 -0.000017374 -0.000013506 -0.000031710 -0.000036099 0.000034781 -0.000000466 -0.000015148 -0.000034201 -0.000008869 -0.000001219 0.000001613 -0.000013280 -0.000008153 0.000002036 -0.000017472 -0.000051644 0.000014633 0.000012945 0.000009096 0.000005773 0.000006182 0.000000850 0.000007687 0.000019605 0.000003317 -0.000003026 -0.000002108 0.000013181 0.000004598 -0.000000745 0.000001913 0.000006481 0.000005948 0.000004036 -0.000005824 -0.000009103 -0.000002598 0.000002493 -0.000009758 0.000000629 -0.000008618 0.000007271 0.000005217 0.000004440 -0.000008678 0.000002726 -0.000007396 -0.000001346 -0.000007222 -0.000003483 -0.000003173 0.000001930 -0.000002177 -0.000004797 0.000004654 -0.000018282 0.000006945 0.000009252 -0.000004518 0.000002377 0.000006719 0.000013578 -0.000002593 0.000010617 -0.000005427 0.000002792 0.000004277 0.000008166 0.000001858 0.000010102 0.000001321 0.000002469 0.000003915 0.000009017 -0.000003377 -0.000004594 0.000004541 0.000008821 0.000002722 -0.000009360 0.000001138 -0.000007657 0.000007313 -0.000001620 0.000008884 -0.000001895 -0.000001486 0.000001135 0.000004675 279.65569999999985 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000288959 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.65569999999985 0 1 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1149.inp" -scrdir="/scratch/" chk=000288959-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 000288959 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000054 0.083876 0.027971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.258691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.2119948351 252 584 252 78 78 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599306 0.000000 4.593407 4.283792 0.000000 5.518768 3.708707 1.533119 0.000000 3.123110 3.631178 1.513571 2.539943 0.000000 2.844904 2.406375 2.564393 2.928863 1.363837 0.000000 5.349788 2.421867 2.581228 1.424203 2.873978 2.550018 0.000000 5.014941 5.329520 1.566481 2.541186 2.484743 3.600003 3.649951 0.000000 5.347621 5.366051 1.567442 2.541464 2.479789 3.590297 3.660394 2.548069 0.000000 4.177781 1.276101 3.008281 2.546333 2.477738 1.490395 1.492616 4.113002 4.128393 0.000000 1.937931 2.780024 3.983432 4.441767 2.561105 1.517724 3.896512 4.874799 4.843172 2.526150 0.000000 6.896023 4.861841 2.559234 1.418582 3.861413 4.347196 2.440343 3.104373 3.099226 3.826021 5.858653 0.000000 6.615083 2.838884 3.884757 2.469493 4.294888 3.841164 1.421773 4.818982 4.830698 2.498585 5.023820 2.815652 0.000000 2.815010 3.329105 4.833683 5.232857 3.496078 2.557615 4.628432 5.969726 5.321517 3.301454 1.514409 6.601460 5.628522 0.000000 7.909172 5.079954 3.863490 2.463434 5.001915 5.203865 2.823349 4.413646 4.413799 4.315154 6.654590 1.409362 2.436462 7.330257 0.000000 7.791657 4.243047 4.389965 2.856946 5.181731 5.004399 2.454766 5.134785 5.142050 3.799407 6.306023 2.451031 1.404368 6.913766 1.418032 0.000000 3.692396 3.751686 6.155076 6.386012 4.835288 3.741876 5.565642 7.276138 6.697018 4.162498 2.529556 7.732481 6.346159 1.417368 8.305532 7.695114 0.000000 3.513426 4.180569 4.729071 5.258532 3.573458 3.060854 4.911921 6.000950 4.783717 3.876230 2.560530 6.528553 5.961316 1.418115 7.343166 7.100293 2.445019 0.000000 4.864058 4.835496 7.160658 7.370150 5.913987 4.919128 6.566776 8.391648 7.474346 5.271189 3.833783 8.654393 7.253366 2.456412 9.180010 8.550606 1.411587 2.825204 0.000000 4.725687 5.177495 5.978905 6.418953 4.934625 4.422655 6.024585 7.312479 5.821396 5.049567 3.852643 7.599419 6.922110 2.454745 8.321826 8.022577 2.822331 1.410828 2.446680 0.000000 5.294933 5.458927 7.089369 7.388656 5.958531 5.198066 6.770819 8.411142 7.101279 5.650100 4.353526 8.599419 7.516836 2.839392 9.191749 8.704371 2.447560 2.449394 1.414036 1.415097 0.000000 2.639465 4.521313 2.219969 3.529035 1.098844 2.121411 3.972394 2.764634 2.780423 3.471272 2.781433 4.753671 5.393419 3.645077 5.983421 6.255146 5.012259 3.611805 6.050429 4.949913 6.027775 0.000000 6.112665 6.082403 2.212997 2.807608 3.456152 4.552346 4.099799 1.104258 2.788548 4.863642 5.904244 2.829481 5.069938 6.937646 4.106261 5.080712 8.249992 6.874623 9.322364 8.129703 9.273092 3.774169 0.000000 4.734615 5.978955 2.207913 3.502490 2.694138 3.946356 4.555250 1.105297 2.786437 4.777359 5.000598 4.129360 5.813197 6.064555 5.478131 6.204091 7.407025 6.022948 8.499709 7.322984 8.466517 2.509991 1.788612 0.000000 4.915937 5.051588 2.214977 2.793073 2.774691 3.584485 3.593266 1.103624 3.521685 3.958867 4.776562 3.417194 4.668856 6.053321 4.529099 5.064906 7.254626 6.335171 8.477706 7.704698 8.677992 3.142378 1.790197 1.791656 0.000000 5.492858 5.118390 2.216571 2.790401 2.770992 3.570977 3.609340 3.522118 1.104051 3.986965 4.725438 3.403652 4.686061 4.907510 4.523252 5.072314 6.224666 4.191355 6.845613 5.067455 6.353340 3.171974 3.806397 3.807530 4.389736 0.000000 5.086846 6.010585 2.208823 3.502861 2.688561 3.936126 4.563245 2.787889 1.105399 4.789681 4.967858 4.126267 5.822670 5.420314 5.478889 6.210291 6.832247 4.798285 7.585681 5.819041 7.153291 2.526412 3.133519 2.569195 3.806453 1.794499 0.000000 6.389783 6.116628 2.213141 2.809631 3.451945 4.545032 4.111427 2.785676 1.104017 4.878399 5.878090 2.826109 5.084109 6.383669 4.109400 5.091346 7.740071 5.832428 8.499175 6.807168 8.093186 3.784133 2.570136 3.127490 3.805468 1.789165 1.787362 0.000000 2.428848 2.489250 4.654448 4.886276 3.341292 2.150805 4.112124 5.415689 5.708037 2.658622 1.100191 6.270998 5.046083 2.156667 6.913136 6.392731 2.604524 3.452467 4.011524 4.606635 4.832200 3.664497 6.437147 5.633191 5.105101 5.630932 5.915446 6.687644 0.000000 7.319649 5.838037 2.759388 2.181142 4.239343 4.994711 3.437991 2.955929 2.942726 4.721194 6.507329 1.095561 3.911079 7.260584 2.164461 3.436941 8.479873 7.063253 9.386840 8.130735 9.234996 4.954564 2.339414 3.868137 3.481280 3.456313 3.859369 2.324016 7.014111 0.000000 6.782463 2.464097 4.740222 3.443571 4.875901 4.135135 2.160148 5.705427 5.720552 2.654391 5.055460 3.909857 1.094809 5.556621 3.443030 2.188160 6.039566 6.050389 6.907143 6.920047 7.313266 5.956768 6.058259 6.653358 5.457578 5.481887 6.665846 6.075601 4.892359 5.005393 0.000000 8.943013 6.152802 4.731593 3.451300 5.981654 6.272272 3.919072 5.109887 5.107311 5.410875 7.736591 2.172872 3.430584 8.399666 1.095743 2.183097 9.382385 8.352077 10.224723 9.290839 10.187127 6.914756 4.595567 6.150561 5.264172 5.253156 6.149318 4.595583 8.004112 2.485305 4.355654 0.000000 8.755899 4.897926 5.484991 3.951998 6.245640 5.975263 3.449030 6.190246 6.198380 4.672462 7.197617 3.443330 2.174477 7.745319 2.184748 1.095057 8.405673 7.968419 9.203018 8.809056 9.394365 7.327313 6.082781 7.270785 6.068193 6.076937 7.277901 6.094548 7.193437 4.338959 2.534497 2.517306 0.000000 3.815990 3.655936 6.553613 6.695440 5.221109 4.012532 5.755212 7.547932 7.303679 4.288068 2.720117 8.048150 6.441746 2.176333 8.546597 7.834795 1.096129 3.437191 2.178088 3.918433 3.441209 5.444064 8.546783 7.719879 7.365353 6.932365 7.477382 8.330722 2.335385 8.851493 6.019652 9.635539 8.491756 0.000000 3.503201 4.411774 3.929236 4.645925 2.907356 2.812385 4.585971 5.192375 3.791957 3.788929 2.774599 5.862627 5.759771 2.179025 6.812182 6.772156 3.438108 1.095523 3.920720 2.175887 3.441522 2.865518 6.014445 5.160337 5.667501 3.238460 3.732490 4.845227 3.820980 6.271688 6.046402 7.779050 7.714655 4.342139 0.000000 5.687377 5.468794 8.169568 8.300228 6.917756 5.849063 7.397026 9.381777 8.539446 6.080737 4.704492 9.572559 7.964867 3.446789 10.012030 9.279416 2.175719 3.920686 1.095502 3.440822 2.179942 7.073174 10.321188 9.511264 9.403513 7.905036 8.672420 9.555867 4.688194 10.351746 7.497744 11.055444 9.853590 2.506473 5.016195 0.000000 5.476867 6.003123 6.260862 6.756339 5.386163 5.099372 6.530284 7.612899 5.823567 5.740804 4.733867 7.825499 7.427424 3.446192 8.581236 8.404883 3.918144 2.175556 3.439922 1.095814 2.179520 5.342631 8.342859 7.577814 8.139676 4.988867 5.758935 6.734073 5.578095 8.254376 7.523508 9.483355 9.196617 5.014244 2.504400 4.346995 0.000000 6.333501 6.428927 8.058742 8.330412 6.985486 6.263548 7.718332 9.412887 7.953872 6.659148 5.449286 9.485279 8.389530 3.935175 10.032710 9.531923 3.441058 3.442270 2.180882 2.181808 1.095783 7.038343 10.242281 9.458271 9.722954 7.138002 7.992721 8.907959 5.905897 10.107086 8.155453 10.995206 10.171485 4.347307 4.346459 2.513208 2.511859 0.000000 C19H17ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:8,9,21,19,20,16,15,17,18,13,12,5,14,7,6,4,11,10,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:38ClO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s3;s2s6s7;s1s6;s4;s7;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4655579 0.1848194 0.1632948 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= 13530 NPrTT= 68387 LenC2= 11999 LenP2D= 38270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1268.00235461364 -1267.99028134115 0.012073272483 -1268.15585311998 -0.165571778829 -1267.59249569220 0.563357427788 -1268.29193910204 -0.699443409850 -1268.32565659190 -0.033717489857 -1268.33643672588 -0.010780133979 -1268.33680977690 -0.000373051021 -1268.33688280006 -0.000073023158 -1268.33688910930 -0.000006309242 -1268.33695457921 -0.000065469907 -1268.33695396872 0.000000610489 -1268.33695481301 -0.000000844295 -1268.33695501107 -0.000000198057 -1268.33695512564 -0.000000114571 -1268.33695512890 -0.000000003261 -1268.33695512908 -0.000000000172 -1268.33695512910 -0.000000000028 -1268.33695512909 0.000000000013 -1268.33695513 19 1.262774096003e+03 -6.372236343867e+03 2.140913297900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.66D+02 1.10D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.28D+02 1.91D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.33D-01 5.86D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.97D-04 1.09D-03. 83 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.86D-08 2.26D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.16D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.64D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.911 16.287 212.520 12.052 15.104 169.305 437.975 68.469 452.448 60.503 74.856 348.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3838.900S Mon Apr 9 14:49:42 2018 -100.67806 -18.75036 -9.98870 -9.96865 -9.94718 -9.93376 -9.93190 -9.92981 -9.92481 -9.92326 -9.92308 -9.91848 -9.91745 -9.91483 -9.91075 -9.91003 -9.90959 -9.90914 -9.90882 -9.90628 -9.90396 -9.15673 -6.98213 -6.96918 -6.96893 -0.94409 -0.80879 -0.79353 -0.77033 -0.75488 -0.71593 -0.69459 -0.68598 -0.68044 -0.67776 -0.63495 -0.62110 -0.59510 -0.57246 -0.55929 -0.54952 -0.52714 -0.51869 -0.47710 -0.46875 -0.45758 -0.44049 -0.42429 -0.42174 -0.40664 -0.40229 -0.39991 -0.39147 -0.38542 -0.38152 -0.37684 -0.37340 -0.36467 -0.36332 -0.35559 -0.34870 -0.34406 -0.33076 -0.32580 -0.32030 -0.31821 -0.31280 -0.30630 -0.29931 -0.29537 -0.25543 -0.25094 -0.24066 -0.23798 -0.23420 -0.22863 -0.22200 -0.20431 -0.10688 -0.07016 -0.05134 -0.04558 -0.03784 -0.00352 0.02564 0.06643 0.08833 0.09009 0.09247 0.09734 0.09937 0.11031 0.11728 0.12335 0.12619 0.12845 0.13019 0.13379 0.13756 0.14300 0.15512 0.16144 0.16351 0.17147 0.17911 0.18151 0.18747 0.19122 0.19636 0.20113 0.20698 0.21787 0.21837 0.22607 0.22975 0.23521 0.25143 0.26241 0.26340 0.26983 0.27411 0.27823 0.28668 0.29343 0.30281 0.30506 0.30731 0.31678 0.32024 0.32839 0.33207 0.34031 0.34291 0.34404 0.35892 0.36097 0.36406 0.36749 0.37298 0.37732 0.37980 0.39027 0.39142 0.39775 0.40002 0.40329 0.41118 0.41470 0.41807 0.42477 0.42656 0.42996 0.44573 0.45090 0.45715 0.46985 0.47902 0.48381 0.48983 0.50401 0.50914 0.52202 0.53412 0.54231 0.55435 0.57029 0.57149 0.59591 0.59761 0.61382 0.61732 0.62247 0.62553 0.63215 0.63605 0.65817 0.67390 0.68113 0.69127 0.70712 0.71988 0.73459 0.75125 0.76482 0.79377 0.80645 0.81287 0.83793 0.84778 0.87654 0.89485 0.91233 0.91450 0.93048 0.94397 0.94439 0.96062 0.96246 0.98805 0.99184 1.01121 1.02135 1.04271 1.04500 1.06638 1.08466 1.10556 1.11365 1.11785 1.13034 1.14027 1.15788 1.16356 1.17819 1.20925 1.23343 1.24453 1.25749 1.28232 1.28836 1.31743 1.32526 1.37575 1.47916 1.49676 1.52308 1.73400 5.92894 5.95029 5.95243 8.74013 22.27893 22.35965 22.47835 22.53491 22.55437 22.56798 22.57065 22.58104 22.61199 22.62987 22.64460 22.66663 22.68013 22.69043 22.70814 22.71509 22.76598 22.77671 22.79225 41.57150 217.62110 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.081589 -0.218165 0.010340 0.524469 -0.345150 0.340879 0.101686 -0.703296 -0.709743 -0.144215 -0.763553 -0.421338 -0.374730 0.607231 -0.253906 -0.244871 -0.403106 -0.353794 -0.224617 -0.223804 -0.239387 0.274349 0.225902 0.220374 0.241637 0.237503 0.220129 0.228721 0.314768 0.241617 0.288583 0.230611 0.237718 0.234381 0.239939 0.229329 0.225206 0.229891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O C C C C C C C C C C C C C C C C C C C -0.081589 -0.218165 0.010340 0.524469 -0.070801 0.340879 0.101686 -0.015383 -0.023391 -0.144215 -0.448785 -0.179721 -0.086147 0.607231 -0.023294 -0.007153 -0.168725 -0.113855 0.004713 0.001402 -0.009496 0.00000 1.19244064e+00 2.38034647e-01 1.20677162e+00 2.57910795e+02 1.62867387e+01 2.12519904e+02 1.20518657e+01 1.51042259e+01 1.69304820e+02 -2.9953 0.0015 0.0018 0.0023 6.9051 7.6465 21.1770 31.9911 37.4090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8006 31.9762 37.3548 55.0618 94.9132 108.5091 125.5958 149.8202 167.7530 202.4979 224.1388 237.4531 253.8231 261.5894 279.4666 298.4013 314.3731 338.7214 366.6226 401.6499 428.3146 459.3494 468.9385 479.9264 499.4103 528.5147 554.3385 587.0184 595.6445 614.2851 657.4019 685.5389 697.9272 705.9972 725.4678 774.3679 780.8159 787.8949 803.5173 835.8816 849.2432 897.6108 908.0335 917.3234 927.8115 929.6070 933.4463 977.5579 978.0782 987.0297 992.5417 997.0515 1005.8666 1010.0235 1026.3015 1037.7202 1077.4734 1084.9322 1108.8527 1113.5407 1137.2308 1172.9684 1174.2618 1177.3013 1188.6447 1194.2288 1208.2717 1253.0966 1262.8109 1283.3686 1311.5761 1335.9093 1364.9933 1374.4336 1386.6927 1389.5925 1397.5854 1439.7540 1444.2181 1462.4556 1463.6241 1470.4853 1478.1009 1481.6897 1489.4257 1535.9414 1579.4181 1594.4537 1610.4042 1614.4414 1660.8666 2983.0561 2985.1654 3080.4106 3084.3390 3090.4399 3091.2624 3095.6191 3102.5672 3124.4513 3126.1417 3130.3259 3140.5049 3141.1160 3151.0833 3152.9462 3165.9319 3167.6207 5.0315 4.0657 5.8982 4.5341 5.4498 4.4021 6.6374 5.0677 2.7893 6.3938 1.1752 4.4381 1.8831 1.4212 6.9410 3.0098 3.2020 5.5365 6.2724 2.7830 3.2982 6.0809 4.9901 3.0570 4.0089 4.2002 3.2272 5.6184 5.8708 6.2569 5.2629 5.1126 1.7753 4.6756 3.5993 1.6975 2.0657 3.3591 4.1015 3.8478 1.2612 1.5135 2.7302 2.2821 1.4122 1.5834 1.6328 1.3988 1.3934 2.8868 4.6368 1.3474 1.3313 1.3032 2.2096 2.3541 2.6850 1.6516 3.5583 2.0001 1.6044 1.0589 1.2413 1.1560 1.1260 2.3668 1.9803 1.7752 2.5148 1.7061 2.3858 1.3721 2.1328 1.1675 8.4044 5.1062 1.2797 2.4279 2.1642 1.0518 1.0493 2.0129 1.0551 2.2830 1.2326 10.8556 7.3789 6.0505 6.0881 6.3595 8.5834 1.0340 1.0344 1.1004 1.0998 1.0860 1.1009 1.1006 1.0902 1.0845 1.0857 1.0876 1.0897 1.0921 1.0966 1.0940 1.1016 1.1002 0.0013 0.0024 0.0048 0.0081 0.0289 0.0305 0.0617 0.0670 0.0462 0.1545 0.0348 0.1474 0.0715 0.0573 0.3194 0.1579 0.1864 0.3743 0.4967 0.2645 0.3565 0.7560 0.6465 0.4149 0.5891 0.6913 0.5843 1.1407 1.2272 1.3911 1.3401 1.4157 0.5095 1.3731 1.1161 0.5997 0.7420 1.2286 1.5602 1.5840 0.5359 0.7184 1.3263 1.1315 0.7163 0.8062 0.8382 0.7876 0.7854 1.6570 2.6913 0.7892 0.7936 0.7833 1.3713 1.4936 1.8366 1.1454 2.5778 1.4612 1.2226 0.8584 1.0085 0.9440 0.9373 1.9887 1.7034 1.6423 2.3628 1.6556 2.4181 1.4427 2.3413 1.2994 9.5217 5.8093 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