Gaussian 09 GINC-KIMIK2064 CBGUSER 000178713 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 387.6876999999998 0 1 AuxInfo=1/0/N:26,22,21,23,15,16,17,24,25,19,13,18,12,14,20,1,11,10,9,7,5,6,3,8,4,2/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41ClSOOO1O1O1OO1NNC3C3C3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s2;s10;s12;s2;s13s14;s12;s10;s1s14s16;s3s17;s4s7s13;s19;s21;s3s22;s4s8;s8s9;s25;s15;s10;s16;s17;s17;s21;s11;s11;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18448.inp" -scrdir="/scratch/" chk=000178713.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178713 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 35 32 16 16 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 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 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 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 R41 R42 1 2 2 2 2 3 3 4 4 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 21 21 22 22 23 24 24 25 26 26 26 18 5 6 11 14 19 23 20 24 20 24 25 25 12 17 28 33 34 13 16 15 20 15 18 27 18 29 19 30 31 21 22 32 23 35 36 37 38 26 39 40 41 1.7271 1.4542 1.4542 1.7075 1.7524 1.3433 1.3589 1.3569 1.4374 1.221 1.437 1.3634 1.2236 1.4128 1.429 1.0133 1.0273 1.0273 1.3814 1.3949 1.3827 1.4834 1.3948 1.395 1.0865 1.3948 1.0864 1.505 1.0975 1.0977 1.3513 1.4153 1.0804 1.3755 1.0804 1.0802 1.0954 1.0956 1.4985 1.0928 1.093 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 11 19 20 24 12 12 17 2 2 33 10 10 13 12 12 15 2 2 15 13 13 14 12 12 18 10 10 10 19 19 30 1 1 14 3 3 17 4 4 7 19 19 22 21 21 23 3 3 22 4 4 4 8 8 37 8 8 9 25 25 25 39 39 40 2 2 2 2 2 2 3 4 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 6 11 14 11 14 14 23 24 25 17 28 28 33 34 34 13 16 16 15 20 20 15 18 18 14 27 27 18 29 29 19 30 31 30 31 31 14 16 16 17 21 21 7 13 13 22 32 32 23 35 35 22 36 36 8 37 38 37 38 38 9 26 26 39 40 41 40 41 41 120.0532 108.9843 108.1506 108.8746 108.281 100.7756 105.2541 116.4068 116.1779 122.8136 117.9402 119.2457 117.6874 117.6794 113.862 121.7899 119.1213 119.0887 121.8573 120.4106 117.7321 117.9809 122.0164 120.0026 119.0565 119.7779 121.1633 119.9987 121.7691 118.2321 114.1934 110.0276 110.3969 107.785 106.4784 107.6971 121.7969 118.2069 119.9962 114.9369 113.0325 132.0306 126.5601 110.1545 123.2825 105.0305 127.4682 127.5013 106.1135 127.6107 126.2758 110.5694 115.6252 133.8053 113.3793 108.4601 109.4021 109.2391 108.5148 107.6954 126.4673 109.4956 124.0367 109.9099 109.7569 109.3315 110.7037 108.5044 108.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 14 5 5 6 6 11 11 23 23 19 19 24 24 20 20 20 25 25 25 24 24 17 17 28 28 12 12 12 28 28 28 10 10 16 16 10 10 13 13 12 12 20 20 12 12 15 15 2 2 18 18 2 2 15 15 12 12 29 29 10 10 30 30 31 31 3 3 17 17 19 19 32 32 21 21 35 35 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 11 11 11 11 11 11 14 14 14 14 14 14 19 19 23 23 20 20 24 24 24 24 24 24 25 25 12 12 12 12 17 17 17 17 17 17 13 13 13 13 16 16 16 16 15 15 15 15 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 33 34 33 34 33 34 15 18 15 18 15 18 17 21 22 36 7 13 8 37 38 4 37 38 9 26 13 16 13 16 19 30 31 19 30 31 15 20 15 20 18 29 18 29 14 27 14 27 4 7 4 7 13 27 13 27 1 16 1 16 1 14 1 14 3 21 3 21 3 21 22 32 22 32 23 35 23 35 3 36 3 36 39 40 41 39 40 41 137.5061 -4.7852 4.8714 -137.4199 -108.8644 108.8443 24.2596 -155.7688 155.8147 -24.2138 -90.0006 89.971 -179.988 -0.011 0.0099 179.9409 0.0069 179.3947 61.3315 -177.1501 -59.9365 57.8453 -63.2357 179.6104 0.004 -179.7477 179.9892 0.0031 -0.2838 179.7302 -177.3884 61.2673 -57.4661 2.8879 -118.4563 122.8103 -179.9959 0.0132 -0.0098 179.9992 179.9889 -0.1482 0.0025 179.8654 0.0089 179.4672 -179.9999 -0.5416 90.5846 -90.0036 -89.4067 90.0051 179.9716 0.521 -0.0005 -179.4511 0.0453 -179.9776 -179.9837 -0.0066 179.9835 0.0056 0.1158 -179.8621 57.9787 -121.9928 -179.4459 0.5826 -64.1177 115.9108 0.0076 -179.9599 179.9796 0.012 -0.0011 -179.953 179.9664 0.0145 -0.0055 -179.9193 179.9472 0.0334 -59.2534 62.7262 -178.2516 120.9876 -117.0328 1.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 246 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 41 41 41 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= 18915 NPrTT= 95855 LenC2= 15230 LenP2D= 46013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.87D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00325 0.00639 0.00701 0.00884 0.01109 0.01232 0.01274 0.01426 0.01701 0.01767 0.01789 0.01958 0.02108 0.02119 0.02165 0.02209 0.02235 0.02262 0.02278 0.02387 0.02451 0.02556 0.02878 0.03163 0.04231 0.04256 0.04616 0.05139 0.05604 0.06875 0.07344 0.07512 0.08394 0.09660 0.09830 0.09998 0.10203 0.11233 0.11775 0.12757 0.13639 0.14472 0.15032 0.15615 0.15907 0.15950 0.15957 0.15992 0.16012 0.16031 0.16066 0.16121 0.16533 0.18206 0.21346 0.22382 0.22432 0.23333 0.23837 0.24011 0.24179 0.24643 0.24907 0.24950 0.25070 0.25079 0.25466 0.26096 0.26621 0.27584 0.28425 0.30059 0.31456 0.32315 0.32753 0.33390 0.33676 0.33850 0.33970 0.34180 0.34219 0.34358 0.34453 0.34502 0.35192 0.35252 0.35472 0.35930 0.35969 0.36502 0.38292 0.39687 0.40068 0.40713 0.42147 0.42685 0.43002 0.43201 0.44092 0.44387 0.45536 0.45856 0.46663 0.47485 0.48271 0.50451 0.50666 0.52319 0.52815 0.53606 0.55072 0.63897 0.91371 0.93807 0.94281 1.58788 RFO step: Lambda=-4.45236104D-08. 1 2 3 0.00118225 0.00000134 0.00000000 0.00000120 0.00000005 0.00000005 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 R41 R42 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 3.42629 3.07631 3.06738 3.47442 3.55212 2.66954 2.66272 2.72079 2.76465 2.36072 2.76516 2.68144 2.35637 2.58616 2.77933 1.94542 1.95174 1.95378 2.74497 2.71498 2.67857 2.79520 2.63690 2.66783 2.07258 2.63478 2.06295 2.83679 2.09384 2.10316 2.61362 2.74522 2.05682 2.61301 2.05607 2.05220 2.07864 2.07648 2.84991 2.08445 2.08657 2.07697 2.11952 1.83959 1.84759 1.91152 1.92709 1.78883 1.86664 2.03968 2.05059 2.17765 2.03787 2.06060 1.90027 1.87336 1.98614 2.13412 2.09097 2.05809 2.08073 2.19784 2.00457 2.02885 2.16073 2.09355 2.11723 2.07851 2.08744 2.11220 2.09788 2.07310 1.91105 1.94105 1.91776 1.89071 1.93497 1.86801 2.12095 2.05782 2.10424 2.01279 1.90874 2.36164 2.11083 1.96817 2.20414 1.86885 2.20405 2.21023 1.87080 2.21002 2.20225 1.90962 2.00436 2.36865 1.91088 1.84444 1.91940 1.93333 1.84627 2.00927 2.14738 1.91250 2.22329 1.92404 1.91344 1.91894 1.86900 1.92342 1.91439 2.50967 0.35236 0.20240 -1.95492 -1.84370 2.28217 -0.08924 3.06411 2.23521 -0.89463 -2.01303 1.14032 -3.13891 0.00873 -0.01496 3.09636 0.07990 -3.07071 1.59506 -2.60519 -0.42643 1.63205 -0.39523 -2.58362 0.07329 -3.07371 3.07301 -0.06955 0.06176 -3.08080 3.11297 1.02403 -1.04106 -0.16051 -2.24946 1.96864 3.11902 -0.03229 -0.02162 3.11026 -3.11873 0.02546 0.02193 -3.11706 0.00301 -3.13958 -3.12992 0.01068 0.00981 -3.14138 -3.14113 -0.00913 -3.11417 0.02842 0.01615 -3.12444 -0.04819 3.11330 3.10557 -0.01612 -3.12570 -0.00330 0.01333 3.13573 0.68044 -2.46926 2.80003 -0.34968 -1.43836 1.69511 0.00041 -3.12983 -3.13340 0.01954 -0.00959 -3.13523 3.12060 -0.00503 0.01518 -3.08706 3.14091 0.03867 -0.92373 1.12956 -3.04771 2.21216 -2.01773 0.08819 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 0.00004 0.00003 -0.00007 -0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00005 0.00006 0.00002 -0.00001 -0.00002 0.00009 0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 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-0.00041 -0.00008 -0.00002 -0.00018 -0.00013 -0.00009 -0.00017 0.00002 -0.00006 -0.00001 -0.00006 -0.00007 -0.00013 0.00007 -0.00004 0.00014 0.00003 0.00006 0.00017 0.00015 0.00027 0.00026 0.00061 0.00036 0.00072 0.00030 0.00066 -0.00009 -0.00016 -0.00043 -0.00050 0.00003 -0.00001 0.00011 0.00007 0.00003 0.00009 0.00007 0.00013 0.00241 0.00241 0.00221 0.00248 0.00248 0.00228 3.42631 3.07635 3.06743 3.47448 3.55204 2.66949 2.66273 2.72080 2.76465 2.36074 2.76519 2.68149 2.35638 2.58612 2.77930 1.94542 1.95174 1.95378 2.74500 2.71502 2.67859 2.79516 2.63688 2.66786 2.07259 2.63476 2.06296 2.83676 2.09386 2.10314 2.61364 2.74521 2.05682 2.61303 2.05607 2.05220 2.07864 2.07648 2.84989 2.08443 2.08660 2.07698 2.11954 1.83951 1.84761 1.91158 1.92704 1.78886 1.86663 2.03967 2.05057 2.17776 2.03789 2.06059 1.90029 1.87331 1.98616 2.13414 2.09097 2.05807 2.08073 2.19784 2.00458 2.02889 2.16071 2.09352 2.11726 2.07848 2.08745 2.11221 2.09786 2.07311 1.91106 1.94119 1.91769 1.89059 1.93504 1.86799 2.12092 2.05784 2.10426 2.01285 1.90876 2.36156 2.11081 1.96821 2.20412 1.86884 2.20402 2.21027 1.87079 2.21004 2.20223 1.90962 2.00437 2.36863 1.91072 1.84453 1.91943 1.93336 1.84631 2.00923 2.14733 1.91255 2.22330 1.92414 1.91334 1.91895 1.86900 1.92352 1.91427 2.50997 0.35265 0.20269 -1.95464 -1.84339 2.28247 -0.08911 3.06431 2.23534 -0.89443 -2.01283 1.14058 -3.13854 0.00884 -0.01505 3.09623 0.08065 -3.07003 1.59518 -2.60507 -0.42628 1.63228 -0.39504 -2.58342 0.07406 -3.07286 3.07345 -0.06911 0.06109 -3.08146 3.11221 1.02332 -1.04178 -0.16017 -2.24905 1.96903 3.11929 -0.03189 -0.02136 3.11064 -3.11905 0.02504 0.02162 -3.11747 0.00293 -3.13960 -3.13010 0.01055 0.00971 -3.14156 -3.14111 -0.00919 -3.11417 0.02836 0.01608 -3.12457 -0.04812 3.11326 3.10571 -0.01610 -3.12564 -0.00313 0.01348 3.13599 0.68070 -2.46865 2.80039 -0.34896 -1.43806 1.69577 0.00033 -3.12999 -3.13383 0.01903 -0.00956 -3.13524 3.12071 -0.00497 0.01522 -3.08697 3.14099 0.03880 -0.92132 1.13197 -3.04550 2.21464 -2.01525 0.09047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.009257 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 4 4 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 21 21 22 22 23 24 24 25 26 26 26 18 5 6 11 14 19 23 20 24 20 24 25 25 12 17 28 33 34 13 16 15 20 15 18 27 18 29 19 30 31 21 22 32 23 35 36 37 38 26 39 40 41 1.8131 1.6279 1.6232 1.8386 1.8797 1.4127 1.409 1.4398 1.463 1.2492 1.4633 1.419 1.2469 1.3685 1.4708 1.0295 1.0328 1.0339 1.4526 1.4367 1.4174 1.4792 1.3954 1.4118 1.0968 1.3943 1.0917 1.5012 1.108 1.1129 1.3831 1.4527 1.0884 1.3827 1.088 1.086 1.1 1.0988 1.5081 1.103 1.1042 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 11 19 20 24 12 12 17 2 2 33 10 10 13 12 12 15 2 2 15 13 13 14 12 12 18 10 10 10 19 19 30 1 1 14 3 3 17 4 4 7 19 19 22 21 21 23 3 3 22 4 4 4 8 8 37 8 8 9 25 25 25 39 39 40 2 2 2 2 2 2 3 4 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 6 11 14 11 14 14 23 24 25 17 28 28 33 34 34 13 16 16 15 20 20 15 18 18 14 27 27 18 29 29 19 30 31 30 31 31 14 16 16 17 21 21 7 13 13 22 32 32 23 35 35 22 36 36 8 37 38 37 38 38 9 26 26 39 40 41 40 41 41 121.4394 105.4006 105.8593 109.5219 110.414 102.4923 106.9508 116.8648 117.4901 124.7703 116.7614 118.0636 108.8777 107.3354 113.7974 122.2763 119.8037 117.9199 119.2173 125.9271 114.8535 116.2445 123.8005 119.9515 121.3084 119.09 119.6016 121.0199 120.1998 118.7801 109.4953 111.2137 109.8798 108.3295 110.8653 107.0293 121.5217 117.9045 120.5643 115.3242 109.3626 135.312 120.9418 112.7678 126.2882 107.0773 126.2825 126.6366 107.1888 126.6249 126.1794 109.4129 114.8415 135.7134 109.4854 105.6785 109.9734 110.7715 105.7836 115.1227 123.0359 109.5782 127.385 110.2395 109.6321 109.947 107.0858 110.2038 109.6862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 6 6 14 14 5 5 6 6 11 11 23 23 19 19 24 24 20 20 20 25 25 25 24 24 17 17 28 28 12 12 12 28 28 28 10 10 16 16 10 10 13 13 12 12 20 20 12 12 15 15 2 2 18 18 2 2 15 15 12 12 29 29 10 10 30 30 31 31 3 3 17 17 19 19 32 32 21 21 35 35 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 11 11 11 11 11 11 14 14 14 14 14 14 19 19 23 23 20 20 24 24 24 24 24 24 25 25 12 12 12 12 17 17 17 17 17 17 13 13 13 13 16 16 16 16 15 15 15 15 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 33 34 33 34 33 34 15 18 15 18 15 18 17 21 22 36 7 13 8 37 38 4 37 38 9 26 13 16 13 16 19 30 31 19 30 31 15 20 15 20 18 29 18 29 14 27 14 27 4 7 4 7 13 27 13 27 1 16 1 16 1 14 1 14 3 21 3 21 3 21 22 32 22 32 23 35 23 35 3 36 3 36 39 40 41 39 40 143.7937 20.1885 11.5964 -112.0088 -105.636 130.7588 -5.1128 175.5608 128.0682 -51.2583 -115.338 65.3356 -179.8462 0.5005 -0.8572 177.4084 4.578 -175.9388 91.3902 -149.2666 -24.4329 93.5093 -22.645 -148.0305 4.1989 -176.1105 176.0708 -3.9848 3.5385 -176.5171 178.36 58.6723 -59.6485 -9.1967 -128.8844 112.7947 178.7066 -1.8498 -1.2388 178.2048 -178.6901 1.4587 1.2567 -178.5945 0.1723 -179.8845 -179.3311 0.6121 0.5619 -179.9881 -179.9734 -0.5233 -178.4286 1.6285 0.9254 -179.0175 -2.7612 178.3789 177.9361 -0.9238 -179.0896 -0.1892 0.7637 179.664 38.9866 -141.4784 160.43 -20.035 -82.4121 97.1228 0.0238 -179.3262 -179.5307 1.1193 -0.5496 -179.6354 178.7974 -0.2884 0.87 -176.8757 179.961 2.2153 -52.9261 64.7189 -174.6208 126.7474 -115.6076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.6876999999998 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1.623186 9.585033 7.532997 2.835730 0.000000 6.866159 5.316163 5.928825 2.341618 4.726604 6.502832 0.000000 8.850506 8.199918 4.412259 2.389481 7.841536 9.454276 3.396889 0.000000 9.687523 9.763016 3.166663 3.461921 9.689012 10.865858 5.358149 2.344665 0.000000 5.176893 6.097858 2.746100 2.630964 6.677472 6.842925 4.300942 4.583065 4.726210 0.000000 3.469076 1.838586 9.316601 7.404773 2.760471 2.830138 6.354131 8.836075 10.369434 6.795690 0.000000 4.114349 4.729746 4.074635 2.892640 5.356646 5.524186 3.767795 4.979230 5.669255 1.368537 5.478530 0.000000 4.649386 4.143816 4.900050 2.430888 4.360377 5.170573 2.436341 4.440212 5.696997 2.471025 5.087575 1.452575 0.000000 2.820805 1.879703 6.902872 4.881149 2.802824 2.880361 4.223374 6.748157 8.079626 4.220636 2.899794 2.852583 2.451900 0.000000 4.114214 2.792866 6.279468 3.709401 2.961005 3.950935 2.828099 5.506138 7.010634 3.741457 3.884496 2.475709 1.417439 1.395385 0.000000 2.756359 4.201952 5.028651 4.325441 5.228989 4.766527 4.911494 6.353554 6.988600 2.427248 4.768048 1.436708 2.475572 2.436979 2.817497 0.000000 5.401983 7.040670 2.462370 3.957952 7.836835 7.622869 5.767655 5.650615 5.258317 1.470760 7.571713 2.516301 3.850531 5.184570 4.991569 2.922881 0.000000 1.813113 2.911846 6.363335 5.124149 4.142858 3.449298 5.087002 7.105009 8.063796 3.703336 3.495924 2.464283 2.836887 1.411756 2.430476 1.394263 4.317081 0.000000 6.899252 8.422538 1.412662 4.218774 9.094555 9.034148 6.376778 5.525814 4.528500 2.426990 8.996263 3.744496 4.878566 6.548043 6.167836 4.390454 1.501163 5.781414 0.000000 6.122585 5.206485 4.824378 1.439782 5.004881 6.316450 1.249242 3.226048 4.791971 3.051788 6.187946 2.611371 1.479155 3.750162 2.441196 3.878793 4.518533 4.310182 5.170352 0.000000 7.888192 9.620006 2.281237 5.379214 10.344537 10.102034 7.591203 6.576426 5.218829 3.718957 10.235606 5.006695 6.156306 7.762120 7.432401 5.534200 2.668056 6.919168 1.383069 6.409315 0.000000 9.150206 10.632004 2.278722 5.615040 11.203744 11.233929 7.940415 6.330470 4.551271 4.555072 11.251150 5.916800 6.884135 8.755596 8.246824 6.659131 3.775104 8.046203 2.281074 6.849292 1.452710 0.000000 9.009634 10.143775 1.409049 4.669271 10.562128 10.920655 7.004752 5.055069 3.211718 4.083734 10.723909 5.433502 6.211421 8.274421 7.611606 6.378353 3.659873 7.729429 2.267532 5.982497 2.282454 1.382747 0.000000 8.335753 7.677198 4.197011 1.462989 7.367497 8.766176 2.754757 1.463260 2.786967 3.970199 8.582760 4.353239 3.776404 6.184952 4.911110 5.785344 5.155124 6.548098 5.084889 2.473258 6.089740 5.989400 4.889798 0.000000 9.477688 9.241781 3.868661 3.239086 9.033815 10.471360 4.728144 1.418956 1.246935 4.864533 9.757333 5.559017 5.350132 7.670816 6.540138 6.886519 5.617395 7.814196 5.182019 4.339535 6.082680 5.591958 4.231487 2.464018 0.000000 10.123144 9.836512 4.858390 4.440510 9.575450 11.186651 5.572135 2.392065 2.472408 5.883960 10.111306 6.469721 6.233616 8.365901 7.289135 7.688356 6.555517 8.534864 6.184362 5.305507 7.102715 6.573215 5.192963 3.760707 1.508106 0.000000 4.979424 2.863809 7.022648 4.024861 2.404799 4.132990 2.462296 5.547777 7.326209 4.636440 4.038240 3.468416 2.173398 2.159150 1.096764 3.914202 5.969223 3.423210 7.051272 2.600849 8.319802 9.035648 8.310352 4.986829 6.733822 7.427191 0.000000 6.095269 6.627948 2.326557 1.817031 6.985540 7.477199 3.863455 3.669661 3.775893 1.029474 7.387486 2.049750 2.626818 4.788701 4.030676 3.342128 2.155825 4.510288 2.514357 2.659901 3.774123 4.299191 3.594220 3.021934 3.939981 5.077073 4.752025 0.000000 2.842685 5.056765 4.935378 5.011707 6.217731 5.435362 5.897583 6.986283 7.304972 2.677319 5.449882 2.198577 3.473656 3.417164 3.908795 1.091668 2.573328 2.145067 4.064314 4.793581 5.065913 6.310707 6.215640 6.454071 7.335869 8.123289 5.005379 3.697639 0.000000 5.073232 7.010646 3.359934 4.665052 7.950388 7.357527 6.313961 6.573621 6.207637 2.137798 7.638522 2.856072 4.245983 5.224997 5.231107 2.886388 1.108014 4.212575 2.127756 5.081758 2.855768 4.188861 4.379818 5.914712 6.619937 7.623987 6.254533 2.936168 2.316748 0.000000 5.145987 7.035486 2.936049 4.550749 7.917110 7.686497 6.211213 6.016135 5.676770 2.124855 7.293354 2.843469 4.194028 5.234549 5.199048 2.935579 1.112943 4.256898 2.163852 4.985524 3.252335 4.304011 4.137727 5.752319 5.911870 6.625762 6.205987 2.846536 2.419316 1.785672 0.000000 7.879017 9.879715 3.333500 6.196133 10.727890 10.199078 8.314014 7.576407 6.289991 4.297625 10.511879 5.462803 6.705314 8.069012 7.891310 5.764563 3.099597 7.108418 2.208888 7.113539 1.088422 2.276424 3.334534 6.999663 7.147420 8.177427 8.830467 4.533882 5.151713 2.897161 3.640556 0.000000 3.186462 2.382413 9.814062 8.152016 3.560872 2.781825 7.243794 9.690577 11.105737 7.272154 1.032815 5.978497 5.779529 3.455837 4.631129 5.057090 7.896776 3.742015 9.365680 6.988185 10.542842 11.642853 11.217183 9.396180 10.557904 10.934667 4.901164 7.961047 5.579731 7.849315 7.572348 10.723504 0.000000 4.502926 2.362655 9.994366 7.859002 2.679690 3.417202 6.565686 9.100646 10.791158 7.530551 1.033894 6.216438 5.646582 3.636765 4.387121 5.652595 8.394927 4.423516 9.779966 6.578880 11.055957 12.007486 11.397879 8.927947 10.082340 10.345619 4.299128 8.033420 6.391487 8.532323 8.118536 11.388715 1.731295 0.000000 10.139080 11.680708 3.329925 6.581742 12.254536 12.238434 8.911775 7.169468 5.217039 5.619328 12.321772 6.976932 7.934132 9.808106 9.299066 7.694843 4.807744 9.081716 3.333030 7.852990 2.275970 1.088025 2.207261 6.835263 6.343467 7.290426 10.076078 5.347216 7.304650 5.116706 5.319107 2.751304 12.696879 13.086872 0.000000 9.779031 10.661083 2.109613 4.789923 10.939473 11.542311 7.071262 4.659659 2.514966 4.744759 11.227514 6.036015 6.623873 8.820470 8.031424 7.100359 4.547685 8.405283 3.262394 6.174948 3.362728 2.289376 1.085978 4.696540 3.632608 4.515615 8.625904 4.083664 7.044844 5.352684 4.972162 4.400028 11.791682 11.831017 2.805171 0.000000 8.861774 8.471459 3.833392 2.054272 8.260732 9.448180 3.718739 2.119596 2.375818 4.129537 9.435823 4.781555 4.456050 6.896453 5.690653 6.208880 5.114161 7.112928 4.759445 3.304828 5.567065 5.307135 4.263616 1.099971 2.558200 4.030709 5.864947 3.121215 6.750064 5.827906 5.831628 6.481490 10.198318 9.847469 6.056384 4.025116 0.000000 8.649400 7.563347 5.263305 2.108554 7.044584 8.655676 2.326357 2.055054 3.740764 4.727497 8.579922 4.867007 4.002947 6.262505 4.905761 6.260724 6.020566 6.837169 6.068024 2.548681 7.069279 7.008743 5.951192 1.098827 3.286833 4.416356 4.750714 3.866278 7.044043 6.696385 6.634885 7.931738 9.440803 8.834572 7.831134 5.745106 1.855711 0.000000 10.762750 10.149794 5.853112 4.914694 9.714907 11.550968 5.658233 2.604670 3.207062 6.681861 10.447894 7.143013 6.706531 8.805570 7.650372 8.391888 7.483899 9.129732 7.169406 5.633773 8.101177 7.558066 6.175705 4.025176 2.154543 1.103043 7.632788 5.844920 8.922125 8.530990 7.589216 9.174871 11.327526 10.584887 8.250426 5.455086 4.389801 4.431643 0.000000 9.434023 9.194755 4.876939 4.408865 8.991013 10.590509 5.392381 2.688000 3.146957 5.586048 9.311112 6.036408 5.823181 7.768592 6.785456 7.142746 6.255027 7.918459 6.090544 5.075242 7.132077 6.786041 5.442220 4.046497 2.147675 1.104164 6.959603 4.917255 7.578577 7.342029 6.169074 8.173467 10.120803 9.532195 7.594277 4.933799 4.507418 4.705891 1.775262 0.000000 10.808079 10.761822 4.960276 5.255068 10.582419 12.082823 6.598052 3.341825 2.642006 6.430711 10.986027 7.164726 7.093130 9.230143 8.210946 8.341994 6.895053 9.280509 6.332702 6.240572 7.095190 6.395996 5.041559 4.594231 2.147864 1.099087 8.422767 5.643573 8.661815 7.973471 6.923133 8.176991 11.770662 11.257556 6.999095 4.241482 4.659290 5.329219 1.806124 1.801333 0.000000 0.2709085 0.0905420 0.0724905 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= 292 292 292 292 292 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 95855 LenC2= 14893 LenP2D= 44697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2072.05328233852 -2071.88559620048 0.167686138037 -2072.56662486865 -0.681028668168 -2072.48102888889 0.085595979762 -2072.76472053881 -0.283691649920 -2072.83574702685 -0.071026488045 -2072.84135453505 -0.005607508197 -2072.84191937304 -0.000564837992 -2072.84211978502 -0.000200411975 -2072.84212850859 -0.000008723571 -2072.84224745171 -0.000118943120 -2072.84225114388 -0.000003692172 -2072.84224982717 0.000001316710 -2072.84225566246 -0.000005835291 -2072.84225588065 -0.000000218193 -2072.84225589407 -0.000000013419 -2072.84225589451 -0.000000000437 -2072.84225589452 -0.000000000015 -2072.84225589459 -0.000000000064 -2072.84225589 19 2.068152656056e+03 -1.036920702343e+04 3.484286316324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68016243e+00 5.03706090e-02 9.86978948e-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 39 40 41 17 16 8 8 8 8 8 8 8 7 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 -0.012095450 -0.042037038 -0.005696513 0.061184844 -0.034215478 0.083584112 -0.005932130 0.011762531 0.033077252 0.004065030 0.008885043 -0.026142669 -0.024491844 0.170460227 -0.027872308 -0.084489960 -0.110641197 -0.093461136 0.017406583 0.019964976 0.038854387 -0.013191687 0.017307465 0.016484132 -0.018251850 -0.014481617 -0.034009665 -0.029046661 0.026536949 0.005795876 -0.023224887 -0.005597957 0.047359511 0.049364334 -0.029613386 -0.002595559 -0.002479204 0.030506129 0.001083921 0.029046021 -0.002132062 -0.002407525 -0.001625257 -0.000208836 0.001823248 -0.010953702 -0.015349068 -0.004343901 0.014731830 -0.017668781 -0.005123432 0.019550166 0.015501401 0.005401497 -0.075691858 0.001089811 -0.029534219 -0.024381617 -0.029693941 -0.004890413 0.007034194 -0.009172590 -0.023931935 0.025316560 -0.000368649 0.005515134 0.043496028 0.004832448 0.017920752 -0.005834102 0.025738109 -0.008077633 0.039907486 -0.006304334 0.015063301 0.005558027 -0.004438373 -0.002494441 -0.004896599 0.003935042 -0.001466779 0.004788164 0.002224343 -0.000166198 0.001663203 -0.002504686 -0.000713511 -0.000672049 -0.005429328 -0.006431077 -0.006978346 -0.006739744 0.004842755 -0.001732960 -0.000268797 -0.003859744 0.003727707 0.000249959 -0.004407755 0.003547347 0.000082232 -0.003953782 0.004704367 -0.000786675 -0.000882028 0.003979424 0.000402965 0.002629811 -0.002685672 -0.006773732 -0.008138888 0.003895342 0.000803027 0.009705715 0.002865067 0.005653918 0.005550624 0.001069972 0.001671102 0.008315506 0.001754136 -0.003181409 -0.002406418 0.170460227 0.029269420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2072.96555617261 -2072.96556218603 -0.000006013418 -2072.96556200217 0.000000183865 -2072.96556220845 -0.000000206280 -2072.96556222832 -0.000000019871 -2072.96556223536 -0.000000007042 -2072.96556223578 -0.000000000419 -2072.96556223567 0.000000000109 -2072.96556223580 -0.000000000135 -2072.96556224 9 2.065234513519e+03 -1.016889458098e+04 3.386339166051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729648 -88.313928 -18.841239 -18.833328 -18.827968 -18.788568 -18.779470 -18.767309 -18.767200 -14.042730 -14.032322 -10.056599 -10.051890 -10.026253 -10.005613 -9.996834 -9.977255 -9.975633 -9.966524 -9.961432 -9.953088 -9.947227 -9.941941 -9.925284 -9.924038 -9.920811 -9.208564 -7.904217 -7.034609 -7.020527 -7.019995 -5.923678 -5.922794 -5.921551 -1.043727 -1.029500 -1.019610 -0.983618 -0.966498 -0.944177 -0.896306 -0.884818 -0.838297 -0.820676 -0.790785 -0.747271 -0.739726 -0.728355 -0.713948 -0.706729 -0.667845 -0.654069 -0.629588 -0.606496 -0.575919 -0.568627 -0.556241 -0.535093 -0.517547 -0.508427 -0.501247 -0.484889 -0.479487 -0.475380 -0.472867 -0.456921 -0.447975 -0.443919 -0.440395 -0.436520 -0.427838 -0.422360 -0.419805 -0.412672 -0.402941 -0.396428 -0.395496 -0.393081 -0.388465 -0.380045 -0.378072 -0.375526 -0.367019 -0.363257 -0.356108 -0.341675 -0.335233 -0.325133 -0.321892 -0.299937 -0.296474 -0.292241 -0.281710 -0.274790 -0.262328 -0.255679 -0.255307 -0.253181 -0.251671 -0.245284 -0.240005 -0.235032 -0.218265 -0.208630 -0.107999 -0.089902 -0.072466 -0.071199 -0.048244 -0.044218 -0.035666 -0.016265 0.004655 0.009438 0.020369 0.040038 0.044751 0.054995 0.059392 0.064382 0.079417 0.087144 0.094012 0.095965 0.102954 0.109294 0.111446 0.121850 0.123492 0.132574 0.135267 0.140461 0.148516 0.149820 0.152487 0.157832 0.160616 0.170024 0.171564 0.178255 0.194505 0.205071 0.212592 0.224406 0.230126 0.233446 0.235401 0.243901 0.248493 0.252631 0.257853 0.263063 0.264746 0.267488 0.270272 0.284265 0.285924 0.292199 0.295793 0.306766 0.309063 0.322753 0.331798 0.332426 0.338038 0.341320 0.347674 0.350346 0.356856 0.363055 0.367555 0.372026 0.379695 0.382714 0.389913 0.390694 0.401441 0.404424 0.406724 0.416696 0.421038 0.430931 0.438444 0.441162 0.446615 0.455978 0.469048 0.475230 0.481667 0.495131 0.498140 0.513966 0.529270 0.541384 0.550378 0.558202 0.564378 0.566943 0.572488 0.582867 0.587288 0.597558 0.616474 0.622077 0.628994 0.632476 0.650375 0.665934 0.677001 0.684806 0.700301 0.702318 0.710797 0.725708 0.734022 0.743995 0.757046 0.763817 0.778448 0.783785 0.791870 0.803620 0.811078 0.823307 0.835432 0.840643 0.850037 0.860551 0.867314 0.874092 0.886045 0.893069 0.899870 0.910536 0.929346 0.933411 0.942822 0.948693 0.952471 0.970989 0.977438 1.014638 1.043397 1.055892 1.073018 1.079876 1.081852 1.088766 1.096718 1.116647 1.132822 1.139551 1.147932 1.151754 1.161800 1.203515 1.242554 1.266609 1.284812 1.301433 1.311527 1.342929 1.366052 1.405288 1.434092 1.495678 1.573125 1.618132 1.637940 1.682752 1.698270 1.753339 5.044930 5.057164 5.090973 5.864250 5.889295 5.908059 7.365295 8.840044 22.235474 22.341676 22.372616 22.423986 22.449870 22.470653 22.563900 22.574096 22.588830 22.593838 22.627157 22.663859 22.694424 22.712032 22.770176 31.378768 31.522156 41.424220 41.448971 41.463442 41.482413 41.492705 41.502534 41.534898 191.609751 217.744574 137.016815 121.098466 29.115943 29.115648 29.115563 29.116743 29.116787 29.118825 29.118677 22.044491 22.047512 15.958366 15.956225 15.959916 15.955453 15.955876 15.955433 15.957574 15.952116 15.956262 15.953285 15.952915 15.953121 15.954732 15.955206 15.955691 21.398294 18.408433 20.478853 20.497757 20.498030 17.471084 17.476587 17.477776 2.422664 2.481031 2.544812 2.557200 2.773733 2.879648 1.857469 2.845335 2.011461 2.071418 2.182674 1.817997 1.762977 1.782830 1.806453 1.858811 1.844040 1.907562 2.255319 1.849170 1.652104 1.805017 1.678519 1.622170 1.609360 1.588804 1.547681 1.583605 1.464113 1.440321 1.545062 1.922085 2.145122 1.155337 1.710396 1.894713 1.435855 1.369666 1.907702 1.529215 2.048107 2.114790 1.682237 2.038207 1.541268 1.306283 1.472684 1.541447 1.567019 1.647731 1.590977 2.064260 2.168245 1.724320 2.178615 1.882156 2.371421 2.089983 2.477795 1.950938 1.585357 2.364184 2.398611 2.264824 1.801536 2.237205 2.189179 2.182211 1.318766 1.632991 1.868921 3.250356 2.250584 1.969827 1.857274 2.674606 2.386038 2.559474 2.842216 1.610750 2.741775 2.326670 2.292997 2.063294 1.338639 1.596164 1.566363 1.962101 1.685093 1.402257 1.437898 1.683812 1.750860 1.332454 1.417013 1.540752 1.756252 1.453882 1.776097 1.372261 1.608734 1.206328 1.874860 1.638229 1.866153 1.304892 2.158659 1.553891 1.543072 1.499376 1.615843 1.685572 1.449871 1.687027 1.710102 1.447336 1.601715 1.526003 1.475762 1.773359 1.645728 1.552111 1.494455 1.799601 1.463843 1.906867 1.564311 1.677963 1.567096 1.771979 1.848504 1.845326 1.866945 1.699807 1.982096 1.713314 1.641995 1.972991 1.639854 2.274069 2.096199 2.209449 1.880312 1.953988 2.403300 2.113398 1.855338 2.082315 2.467012 2.178721 2.216418 2.115282 2.583221 2.243108 2.982839 2.430756 2.341882 2.132480 2.063568 2.246681 2.456191 2.292781 2.606613 2.281179 2.500487 2.484336 2.806359 2.466071 3.087048 2.551776 2.470560 2.754575 2.615441 2.646815 2.456042 2.793411 2.549480 2.687875 2.615374 2.777597 2.556860 2.600823 2.592669 2.686411 2.688541 2.527419 2.659577 2.691090 2.613015 2.836206 2.636491 2.792164 2.862297 2.738837 2.757377 2.821916 2.827168 2.794042 3.047520 2.823703 2.860312 2.860900 2.915589 2.936886 2.809601 3.054031 2.877575 2.920870 2.642700 2.964329 2.804159 2.694521 2.885052 2.855593 3.274356 3.160368 3.067701 3.095341 2.693395 2.998818 3.014479 3.549446 3.068176 2.969329 3.196059 3.124814 3.068363 3.332102 2.890483 4.540561 3.270064 4.005725 4.605629 5.129978 5.177123 5.263490 5.203714 5.217358 13.824747 13.875323 13.879880 16.511288 16.574447 16.513782 29.753311 34.876532 57.409661 57.405007 57.402963 57.402241 57.390779 57.406163 57.404450 57.402664 57.394074 57.403148 57.390084 57.395719 57.398308 57.387398 57.386761 80.077877 80.070771 105.856223 105.852828 105.849772 105.846521 105.849145 105.845944 105.840315 495.392843 561.987497 2.065234513519D+03 PT20668.400S 2017-09-13T08:04:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O O O O O N 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 0.063523 1.114480 -0.177106 -0.187381 -0.555832 -0.539493 -0.168914 -0.203569 -0.206807 -0.414588 -0.817639 0.341768 0.283911 -0.070804 -0.359261 -0.270664 -0.473941 -0.268859 0.307818 0.038322 -0.413575 -0.278547 -0.215178 -0.221349 0.270012 -0.754711 0.286401 0.341370 0.284402 0.246208 0.235090 0.272559 0.356693 0.351870 0.263922 0.263586 0.263613 0.257533 0.250761 0.255208 0.249166 0.00000 -18.78857 -18.77947 -18.76731 -18.76720 -14.04273 -14.03232 -10.05660 -10.05189 -10.02625 -10.00561 -9.99683 -9.97725 -9.97563 -9.96652 -9.96143 -9.95309 -9.94723 -9.94194 -9.92528 -9.92404 -9.92081 -9.20856 -7.90422 -7.03461 -7.02053 -7.02000 -5.92368 -5.92279 -5.92155 -1.04373 -1.02950 -1.01961 -0.98362 -0.96650 -0.94418 -0.89631 -0.88482 -0.83830 -0.82068 -0.79079 -0.74727 -0.73973 -0.72835 -0.71395 -0.70673 -0.66784 -0.65407 -0.62959 -0.60650 -0.57592 -0.56863 -0.55624 -0.53509 -0.51755 -0.50843 -0.50125 -0.48489 -0.47949 -0.47538 -0.47287 -0.45692 -0.44798 -0.44392 -0.44039 -0.43652 -0.42784 -0.42236 -0.41980 -0.41267 -0.40294 -0.39643 -0.39550 -0.39308 -0.38846 -0.38005 -0.37807 -0.37553 -0.36702 -0.36326 -0.35611 -0.34168 -0.33523 -0.32513 -0.32189 -0.29994 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0.24086 0.50087 0.24024 0.50491 0.24993 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 39 40 41 Cl S O O O O O O O N 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 -0.004989 0.937589 -0.260121 -0.347007 -0.541218 -0.513307 -0.231037 -0.235073 -0.247471 -0.416445 -0.709535 0.333822 0.096886 -0.048225 -0.338980 -0.276491 -0.471538 -0.122839 0.335657 0.240744 -0.418636 -0.270454 -0.160691 -0.201049 0.326655 -0.741285 0.330661 0.426439 0.274826 0.245497 0.244698 0.260609 0.330765 0.342435 0.256177 0.291052 0.253976 0.266451 0.257406 0.258882 0.245163 0.00000 2.80807582e+00 -1.15046514e+00 1.00584623e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1374 -2.9242 2.5566 8.1259 -178.1518 -158.3841 -157.5314 10.6044 -17.1224 4.9854 -13.4627 6.3050 7.1577 10.6044 -17.1224 4.9854 356.3380 0.8069 10.7688 151.3297 2.7340 141.2714 63.3211 37.1529 -7.4929 38.0983 -13319.8936 -4062.4259 -907.7078 -318.1638 -412.2205 -257.2981 -94.5004 498.2062 -157.7935 -2838.1506 -2051.2293 -766.0426 62.4924 119.5599 -104.3783 0 -2072.9655622 6.056E-9 9.798E-6 -10.0092109,4.6876202,5.3215907,7.8840934,-12.7300794,3.7065502 C01 [X(C15H15Cl1N2O7S1)] 2.8080758 -1.1504651 1.0058462 @ -0.000008557 -0.000007141 -0.000000395 0.000005980 0.000000573 -0.000002140 -0.000027587 0.000023583 0.000034728 0.000011979 0.000001053 0.000004782 0.000002770 0.000001244 0.000005237 -0.000003681 -0.000004549 0.000000224 0.000002155 -0.000011096 -0.000001413 0.000002793 0.000014840 -0.000007297 -0.000010035 -0.000003497 0.000006367 -0.000005409 -0.000004189 0.000002035 -0.000004715 0.000000696 0.000010094 0.000008400 0.000022633 0.000005997 0.000003404 -0.000005344 -0.000001641 -0.000014416 0.000020744 -0.000008500 -0.000004863 -0.000006236 0.000011369 -0.000008149 -0.000003098 0.000006751 0.000023235 -0.000002054 -0.000015235 0.000017545 0.000000662 0.000003747 -0.000023744 -0.000002625 -0.000009802 -0.000005169 0.000010978 0.000006706 -0.000001358 -0.000002930 -0.000008096 -0.000007637 0.000003801 -0.000019104 0.000034837 -0.000020782 -0.000008805 -0.000001989 -0.000007907 -0.000002143 0.000009150 0.000006487 0.000004548 0.000008607 0.000009217 -0.000010273 -0.000000288 0.000002008 -0.000000621 -0.000000970 -0.000005349 -0.000004225 0.000002335 -0.000003311 -0.000016202 0.000010967 -0.000005138 -0.000002917 -0.000008442 0.000001338 0.000000316 -0.000001108 -0.000003565 -0.000001514 0.000003951 -0.000000005 -0.000000258 0.000002783 -0.000002747 0.000003469 0.000000890 -0.000002096 -0.000002642 -0.000012160 0.000002251 -0.000009683 -0.000003099 0.000004112 -0.000004230 0.000005405 0.000003871 0.000009134 -0.000012030 -0.000007605 0.000010111 0.000005559 -0.000017358 0.000008679 0.000002661 -0.000001467 0.000002840 387.6876999999998 AuxInfo=1/0/N:26,22,21,23,15,16,17,24,25,19,13,18,12,14,20,1,11,10,9,7,5,6,3,8,4,2/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41ClSOOO1O1O1OO1NNC3C3C3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s2;s10;s12;s2;s13s14;s12;s10;s1s14s16;s3s17;s4s7s13;s19;s21;s3s22;s4s8;s8s9;s25;s15;s10;s16;s17;s17;s21;s11;s11;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178713 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H15ClN2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.6876999999998 0 1 AuxInfo=1/0/N:26,22,21,23,15,16,17,24,25,19,13,18,12,14,20,1,11,10,9,7,5,6,3,8,4,2/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41ClSOOO1O1O1OO1NNC3C3C3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s2;s10;s12;s2;s13s14;s12;s10;s1s14s16;s3s17;s4s7s13;s19;s21;s3s22;s4s8;s8s9;s25;s15;s10;s16;s17;s17;s21;s11;s11;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19957.inp" -scrdir="/scratch/" chk=000178713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178713 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 35 32 16 16 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 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 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 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| 0.000155 0.000044 0.171953 0.026824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.684191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2644.3554058251 306 708 306 104 104 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 41 41 41 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 0 0 0 387.6876999999998 AuxInfo=1/0/N:26,22,21,23,15,16,17,24,25,19,13,18,12,14,20,1,11,10,9,7,5,6,3,8,4,2/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41ClSOOO1O1O1OO1NNC3C3C3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s2;s10;s12;s2;s13s14;s12;s10;s1s14s16;s3s17;s4s7s13;s19;s21;s3s22;s4s8;s8s9;s25;s15;s10;s16;s17;s17;s21;s11;s11;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.406239 0.000000 7.681606 8.771903 0.000000 6.898430 6.501776 3.642353 0.000000 4.973720 1.627910 9.225347 6.424112 0.000000 3.347752 1.623185 9.585032 7.532996 2.835729 0.000000 6.866159 5.316163 5.928826 2.341618 4.726604 6.502831 0.000000 8.850506 8.199918 4.412258 2.389481 7.841536 9.454275 3.396889 0.000000 9.687523 9.763017 3.166663 3.461922 9.689012 10.865858 5.358149 2.344664 0.000000 5.176893 6.097858 2.746100 2.630964 6.677472 6.842924 4.300943 4.583065 4.726211 0.000000 3.469077 1.838585 9.316602 7.404773 2.760470 2.830138 6.354131 8.836075 10.369434 6.795690 0.000000 4.114348 4.729746 4.074636 2.892641 5.356645 5.524185 3.767795 4.979230 5.669256 1.368538 5.478530 0.000000 4.649386 4.143816 4.900050 2.430887 4.360377 5.170573 2.436341 4.440211 5.696997 2.471024 5.087575 1.452575 0.000000 2.820804 1.879703 6.902872 4.881149 2.802823 2.880360 4.223374 6.748157 8.079627 4.220636 2.899794 2.852582 2.451901 0.000000 4.114214 2.792867 6.279468 3.709401 2.961005 3.950934 2.828099 5.506138 7.010634 3.741457 3.884496 2.475709 1.417439 1.395386 0.000000 2.756359 4.201952 5.028651 4.325440 5.228988 4.766527 4.911493 6.353554 6.988600 2.427248 4.768048 1.436707 2.475572 2.436979 2.817496 0.000000 5.401982 7.040670 2.462370 3.957952 7.836834 7.622868 5.767655 5.650615 5.258317 1.470759 7.571714 2.516301 3.850531 5.184570 4.991568 2.922881 0.000000 1.813113 2.911846 6.363335 5.124149 4.142858 3.449297 5.087002 7.105009 8.063796 3.703336 3.495925 2.464283 2.836888 1.411756 2.430476 1.394263 4.317081 0.000000 6.899251 8.422539 1.412662 4.218774 9.094555 9.034147 6.376778 5.525814 4.528501 2.426989 8.996263 3.744497 4.878566 6.548043 6.167836 4.390454 1.501163 5.781414 0.000000 6.122585 5.206485 4.824377 1.439782 5.004881 6.316449 1.249242 3.226048 4.791972 3.051788 6.187946 2.611370 1.479154 3.750162 2.441196 3.878792 4.518532 4.310182 5.170351 0.000000 7.888191 9.620007 2.281237 5.379214 10.344537 10.102034 7.591204 6.576425 5.218829 3.718957 10.235606 5.006696 6.156306 7.762120 7.432401 5.534200 2.668056 6.919168 1.383069 6.409315 0.000000 9.150206 10.632005 2.278722 5.615041 11.203744 11.233929 7.940415 6.330470 4.551272 4.555072 11.251151 5.916800 6.884135 8.755597 8.246824 6.659131 3.775104 8.046204 2.281074 6.849292 1.452710 0.000000 9.009634 10.143776 1.409049 4.669271 10.562128 10.920655 7.004752 5.055068 3.211718 4.083734 10.723909 5.433503 6.211421 8.274421 7.611606 6.378353 3.659873 7.729429 2.267533 5.982496 2.282455 1.382747 0.000000 8.335752 7.677198 4.197011 1.462989 7.367496 8.766175 2.754757 1.463259 2.786967 3.970199 8.582760 4.353238 3.776403 6.184951 4.911109 5.785343 5.155124 6.548097 5.084888 2.473258 6.089740 5.989400 4.889798 0.000000 9.477688 9.241781 3.868661 3.239085 9.033814 10.471359 4.728144 1.418956 1.246935 4.864532 9.757332 5.559017 5.350131 7.670815 6.540137 6.886518 5.617394 7.814195 5.182018 4.339534 6.082680 5.591957 4.231486 2.464017 0.000000 10.123144 9.836512 4.858390 4.440510 9.575449 11.186650 5.572136 2.392065 2.472408 5.883960 10.111306 6.469721 6.233616 8.365901 7.289135 7.688355 6.555517 8.534864 6.184361 5.305507 7.102715 6.573215 5.192962 3.760707 1.508106 0.000000 4.979424 2.863809 7.022648 4.024861 2.404798 4.132989 2.462296 5.547777 7.326210 4.636440 4.038240 3.468417 2.173399 2.159151 1.096764 3.914202 5.969224 3.423210 7.051273 2.600849 8.319803 9.035649 8.310353 4.986829 6.733822 7.427192 0.000000 6.095269 6.627949 2.326557 1.817031 6.985540 7.477199 3.863456 3.669661 3.775893 1.029475 7.387486 2.049751 2.626818 4.788701 4.030676 3.342128 2.155824 4.510288 2.514357 2.659901 3.774123 4.299191 3.594220 3.021933 3.939981 5.077073 4.752026 0.000000 2.842685 5.056765 4.935378 5.011707 6.217730 5.435361 5.897583 6.986282 7.304973 2.677319 5.449882 2.198577 3.473656 3.417164 3.908795 1.091668 2.573329 2.145066 4.064314 4.793580 5.065914 6.310708 6.215641 6.454070 7.335868 8.123289 5.005379 3.697639 0.000000 5.073232 7.010647 3.359933 4.665052 7.950387 7.357527 6.313961 6.573620 6.207637 2.137798 7.638523 2.856073 4.245983 5.224997 5.231107 2.886388 1.108014 4.212575 2.127756 5.081758 2.855768 4.188861 4.379818 5.914712 6.619936 7.623986 6.254534 2.936168 2.316749 0.000000 5.145987 7.035486 2.936049 4.550749 7.917109 7.686497 6.211213 6.016135 5.676770 2.124854 7.293354 2.843469 4.194027 5.234549 5.199048 2.935579 1.112944 4.256898 2.163852 4.985523 3.252335 4.304011 4.137727 5.752319 5.911869 6.625761 6.205987 2.846536 2.419316 1.785672 0.000000 7.879017 9.879715 3.333499 6.196133 10.727889 10.199078 8.314014 7.576407 6.289991 4.297625 10.511880 5.462803 6.705314 8.069012 7.891310 5.764563 3.099597 7.108418 2.208888 7.113538 1.088421 2.276424 3.334534 6.999663 7.147419 8.177426 8.830468 4.533882 5.151713 2.897161 3.640557 0.000000 3.186462 2.382413 9.814061 8.152016 3.560872 2.781826 7.243794 9.690577 11.105737 7.272153 1.032815 5.978496 5.779529 3.455837 4.631129 5.057089 7.896776 3.742015 9.365680 6.988185 10.542842 11.642853 11.217183 9.396179 10.557903 10.934667 4.901164 7.961047 5.579730 7.849315 7.572347 10.723503 0.000000 4.502926 2.362655 9.994366 7.859002 2.679690 3.417202 6.565686 9.100646 10.791158 7.530551 1.033894 6.216438 5.646582 3.636765 4.387121 5.652595 8.394926 4.423516 9.779966 6.578880 11.055957 12.007486 11.397879 8.927947 10.082339 10.345619 4.299128 8.033421 6.391486 8.532323 8.118535 11.388715 1.731295 0.000000 10.139080 11.680709 3.329926 6.581743 12.254536 12.238434 8.911776 7.169468 5.217039 5.619329 12.321773 6.976933 7.934132 9.808106 9.299066 7.694843 4.807745 9.081716 3.333030 7.852990 2.275970 1.088026 2.207262 6.835264 6.343467 7.290426 10.076079 5.347216 7.304651 5.116707 5.319108 2.751304 12.696880 13.086872 0.000000 9.779031 10.661084 2.109614 4.789924 10.939472 11.542310 7.071262 4.659659 2.514966 4.744759 11.227514 6.036015 6.623872 8.820470 8.031424 7.100359 4.547685 8.405283 3.262394 6.174948 3.362728 2.289376 1.085978 4.696540 3.632607 4.515615 8.625905 4.083664 7.044845 5.352684 4.972162 4.400027 11.791682 11.831017 2.805171 0.000000 8.861774 8.471460 3.833393 2.054273 8.260731 9.448180 3.718739 2.119596 2.375818 4.129537 9.435823 4.781556 4.456050 6.896453 5.690653 6.208881 5.114161 7.112928 4.759445 3.304828 5.567065 5.307135 4.263616 1.099971 2.558200 4.030709 5.864947 3.121215 6.750064 5.827907 5.831628 6.481490 10.198318 9.847469 6.056384 4.025116 0.000000 8.649400 7.563347 5.263305 2.108554 7.044584 8.655675 2.326358 2.055053 3.740764 4.727497 8.579922 4.867007 4.002946 6.262505 4.905761 6.260724 6.020566 6.837169 6.068023 2.548682 7.069279 7.008743 5.951191 1.098827 3.286832 4.416355 4.750714 3.866278 7.044043 6.696385 6.634885 7.931737 9.440803 8.834573 7.831134 5.745105 1.855711 0.000000 10.762749 10.149794 5.853112 4.914694 9.714907 11.550968 5.658233 2.604671 3.207062 6.681861 10.447894 7.143013 6.706531 8.805571 7.650372 8.391887 7.483899 9.129732 7.169406 5.633773 8.101177 7.558066 6.175705 4.025175 2.154543 1.103044 7.632788 5.844920 8.922125 8.530990 7.589216 9.174871 11.327525 10.584886 8.250426 5.455086 4.389801 4.431643 0.000000 9.434023 9.194755 4.876940 4.408865 8.991013 10.590509 5.392382 2.688001 3.146958 5.586048 9.311112 6.036409 5.823181 7.768592 6.785456 7.142746 6.255028 7.918459 6.090545 5.075242 7.132077 6.786042 5.442220 4.046497 2.147675 1.104164 6.959604 4.917256 7.578577 7.342029 6.169074 8.173467 10.120803 9.532195 7.594278 4.933800 4.507419 4.705891 1.775262 0.000000 10.808080 10.761823 4.960276 5.255069 10.582419 12.082822 6.598052 3.341825 2.642006 6.430711 10.986027 7.164727 7.093130 9.230144 8.210946 8.341994 6.895053 9.280510 6.332702 6.240572 7.095191 6.395997 5.041558 4.594231 2.147864 1.099087 8.422768 5.643573 8.661815 7.973471 6.923133 8.176991 11.770662 11.257556 6.999096 4.241482 4.659290 5.329219 1.806124 1.801333 0.000000 C15H15ClN2O7S 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 0 0 0 387.6876999999998 AuxInfo=1/0/N:26,22,21,23,15,16,17,24,25,19,13,18,12,14,20,1,11,10,9,7,5,6,3,8,4,2/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41ClSOOO1O1O1OO1NNC3C3C3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s2;s10;s12;s2;s13s14;s12;s10;s1s14s16;s3s17;s4s7s13;s19;s21;s3s22;s4s8;s8s9;s25;s15;s10;s16;s17;s17;s21;s11;s11;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2709086 0.0905420 0.0724905 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= 18915 NPrTT= 95855 LenC2= 14893 LenP2D= 44697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2072.14958287277 -2070.93528525194 1.214297620827 -2071.73281429845 -0.797529046504 -2071.42206180691 0.310752491534 -2072.89069097935 -1.468629172441 -2072.71990612412 0.170784855236 -2072.94075521809 -0.220849093974 -2072.96098348911 -0.020228271022 -2072.96487179921 -0.003888310092 -2072.96537419442 -0.000502395216 -2072.96549392821 -0.000119733792 -2072.96549792647 -0.000003998254 -2072.96559166773 -0.000093741257 -2072.96559330302 -0.000001635297 -2072.96558633183 0.000006971191 -2072.96559725609 -0.000010924256 -2072.96559796117 -0.000000705087 -2072.96559800640 -0.000000045229 -2072.96559800925 -0.000000002847 -2072.96559800943 -0.000000000184 -2072.96559800936 0.000000000075 -2072.96559800938 -0.000000000020 -2072.96559801 22 2.065234194195e+03 -1.016889402189e+04 3.386338823859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.66D+02 1.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.86D+02 3.14D+00. 123 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.14D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.03D-03 2.44D-03. 109 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.51D-07 4.34D-05. 22 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.68D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 6.42D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.062 -3.836 252.186 13.158 3.110 147.277 586.377 0.232 566.568 21.904 12.846 275.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6800.300S 2017-09-13T08:32:54.000+02:00 -100.72966 -88.31393 -18.84125 -18.83334 -18.82797 -18.78856 -18.77948 -18.76731 -18.76720 -14.04273 -14.03234 -10.05659 -10.05190 -10.02626 -10.00562 -9.99684 -9.97725 -9.97564 -9.96652 -9.96143 -9.95310 -9.94724 -9.94195 -9.92528 -9.92403 -9.92080 -9.20858 -7.90422 -7.03462 -7.02054 -7.02001 -5.92368 -5.92279 -5.92155 -1.04373 -1.02950 -1.01961 -0.98362 -0.96650 -0.94418 -0.89631 -0.88482 -0.83830 -0.82068 -0.79079 -0.74727 -0.73972 -0.72835 -0.71395 -0.70673 -0.66785 -0.65407 -0.62959 -0.60650 -0.57592 -0.56863 -0.55624 -0.53509 -0.51755 -0.50843 -0.50125 -0.48489 -0.47949 -0.47538 -0.47287 -0.45692 -0.44798 -0.44392 -0.44039 -0.43652 -0.42784 -0.42236 -0.41981 -0.41267 -0.40294 -0.39643 -0.39550 -0.39308 -0.38847 -0.38004 -0.37807 -0.37553 -0.36702 -0.36326 -0.35611 -0.34167 -0.33524 -0.32514 -0.32189 -0.29994 -0.29648 -0.29224 -0.28171 -0.27480 -0.26233 -0.25568 -0.25530 -0.25318 -0.25167 -0.24529 -0.24000 -0.23504 -0.21827 -0.20863 -0.10800 -0.08991 -0.07246 -0.07119 -0.04825 -0.04423 -0.03567 -0.01627 0.00465 0.00944 0.02037 0.04000 0.04474 0.05499 0.05939 0.06438 0.07941 0.08714 0.09401 0.09596 0.10294 0.10929 0.11144 0.12184 0.12349 0.13257 0.13525 0.14044 0.14851 0.14980 0.15247 0.15783 0.16062 0.17001 0.17156 0.17823 0.19450 0.20505 0.21260 0.22441 0.23011 0.23343 0.23540 0.24387 0.24848 0.25263 0.25783 0.26304 0.26475 0.26749 0.27029 0.28429 0.28592 0.29218 0.29579 0.30676 0.30904 0.32277 0.33178 0.33243 0.33802 0.34132 0.34765 0.35036 0.35686 0.36304 0.36756 0.37201 0.37967 0.38270 0.38989 0.39067 0.40143 0.40443 0.40673 0.41668 0.42104 0.43092 0.43847 0.44115 0.44662 0.45602 0.46903 0.47523 0.48166 0.49512 0.49816 0.51394 0.52926 0.54138 0.55038 0.55820 0.56439 0.56695 0.57249 0.58286 0.58727 0.59755 0.61647 0.62207 0.62898 0.63247 0.65037 0.66593 0.67702 0.68480 0.70031 0.70230 0.71080 0.72571 0.73402 0.74398 0.75704 0.76382 0.77849 0.78378 0.79189 0.80362 0.81107 0.82332 0.83543 0.84064 0.85005 0.86054 0.86731 0.87409 0.88604 0.89309 0.89983 0.91054 0.92933 0.93341 0.94281 0.94870 0.95247 0.97100 0.97744 1.01462 1.04337 1.05589 1.07303 1.07985 1.08186 1.08877 1.09672 1.11663 1.13284 1.13952 1.14794 1.15177 1.16179 1.20353 1.24255 1.26659 1.28480 1.30142 1.31151 1.34294 1.36606 1.40529 1.43412 1.49569 1.57314 1.61812 1.63791 1.68272 1.69828 1.75334 5.04493 5.05716 5.09097 5.86429 5.88929 5.90806 7.36529 8.84004 22.23547 22.34168 22.37262 22.42399 22.44985 22.47065 22.56390 22.57409 22.58883 22.59384 22.62715 22.66385 22.69442 22.71204 22.77017 31.37875 31.52216 41.42422 41.44897 41.46344 41.48240 41.49270 41.50254 41.53489 191.60975 217.74456 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 39 40 41 Cl S O O O O O O O N 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 -0.004993 0.937568 -0.260090 -0.346920 -0.541278 -0.513310 -0.231023 -0.235078 -0.247491 -0.416237 -0.709593 0.333771 0.096772 -0.047947 -0.339150 -0.276391 -0.471928 -0.122835 0.335813 0.240850 -0.418762 -0.270423 -0.160752 -0.201558 0.326802 -0.741326 0.330693 0.426424 0.274811 0.245575 0.244774 0.260626 0.330784 0.342453 0.256176 0.291072 0.254096 0.266555 0.257416 0.258887 0.245165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O O O O O N N C C C C C C C C C C C C C C C -0.004993 0.937568 -0.260090 -0.346920 -0.541278 -0.513310 -0.231023 -0.235078 -0.247491 0.010187 -0.036357 0.333771 0.096772 -0.047947 -0.008457 -0.001580 0.018421 -0.122835 0.335813 0.240850 -0.158136 -0.014248 0.130320 0.319093 0.326802 0.020143 0.00000 -2.58901246e+00 1.26168713e+00 1.38717112e+00 3.53061703e+02 -3.83623572e+00 2.52186065e+02 1.31581472e+01 3.10994943e+00 1.47277088e+02 -5.3876 0.0017 0.0020 0.0025 0.6994 4.3393 21.8942 22.8655 27.2957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8651 22.8370 27.2068 37.7124 47.2393 51.2974 57.6135 60.9496 65.9040 80.5914 96.5545 101.2964 121.0740 132.7638 135.6185 146.5922 149.9249 190.5665 202.5821 213.8804 229.3653 232.6243 245.6181 270.7492 281.9775 304.0072 308.5756 330.9922 352.0387 386.3063 411.0463 424.5929 445.7093 452.5700 467.6682 487.6661 519.8208 567.4642 591.8917 594.2018 609.8635 621.4467 627.1187 632.6485 676.1411 691.5036 710.1449 732.3421 753.5383 765.0969 776.8362 786.4706 796.4687 808.4925 822.3310 855.7011 869.7839 880.0018 889.4429 896.5708 907.4840 917.8940 948.1721 974.0195 976.3727 977.9405 1018.6680 1022.9123 1042.8681 1045.0236 1070.2948 1082.6776 1106.3505 1111.3909 1135.2261 1173.7218 1191.1005 1199.7217 1219.8605 1233.6593 1249.4511 1273.5045 1284.7280 1329.5658 1359.6636 1374.0169 1381.0196 1388.2592 1428.6108 1431.5907 1451.0017 1452.3112 1463.3386 1477.9523 1492.7650 1504.9076 1526.8109 1576.4109 1602.9748 1607.9297 1644.0198 1671.3841 2923.5853 2999.5003 3010.9909 3070.2834 3098.9512 3139.4567 3147.6792 3161.1405 3184.2571 3219.9186 3235.5251 3276.0995 3368.4998 3404.7115 3538.9632 6.6101 6.5591 4.0376 5.0147 4.6733 3.9870 1.9760 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