Gaussian 09 GINC-KIMIK2023 CBGUSER 000225970 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23422.inp" -scrdir="/scratch/" chk=000225970.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 000225970 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 34 14 21 35 21 6 7 8 22 11 14 23 9 12 10 13 10 15 16 21 24 25 17 26 18 27 19 28 20 29 19 30 20 31 32 33 1.3744 0.9957 1.207 1.3753 0.9956 1.2084 1.5424 1.5224 1.5225 1.1226 1.5319 1.5195 1.1299 1.4278 1.3837 1.4283 1.3838 1.4698 1.3871 1.3871 1.4973 1.1194 1.1179 1.4081 1.088 1.4079 1.0905 1.4068 1.0874 1.4067 1.0872 1.3945 1.0895 1.3944 1.0897 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 6 6 6 7 7 8 5 5 5 11 11 14 5 5 9 5 5 10 7 7 10 8 8 9 6 6 6 21 21 24 7 7 17 8 8 18 1 1 2 9 9 19 10 10 20 12 12 19 13 13 20 15 15 17 16 16 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 34 35 7 8 22 8 22 22 11 14 23 14 23 23 9 12 12 10 13 13 10 15 15 9 16 16 21 24 25 24 25 25 17 26 26 18 27 27 2 6 6 19 28 28 20 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 11 11 112.9153 112.6614 112.2558 114.4452 108.9451 102.5464 108.9302 109.483 112.5104 109.1137 108.2761 109.9563 109.2403 107.6099 110.2639 128.9695 120.756 110.1923 129.1824 120.6216 108.4485 120.5754 130.9761 108.5235 120.6673 130.8092 111.9608 110.9899 110.3168 110.0755 109.3759 103.811 118.3886 121.4624 120.1489 118.4471 121.5189 120.0298 120.109 109.3233 130.5602 118.4326 121.0728 120.4945 118.4239 121.0823 120.4939 120.9485 119.1731 119.8783 120.9898 119.107 119.9031 120.8983 119.2675 119.8341 120.8487 119.2928 119.8585 120.0202 109.6757 130.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 7 7 7 8 8 8 22 22 22 6 6 8 8 22 22 6 6 7 7 22 22 5 5 5 14 14 14 23 23 23 5 5 11 11 23 23 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 24 24 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 13 13 31 31 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 2 6 4 11 11 14 23 11 14 23 11 14 23 9 12 9 12 9 12 10 13 10 13 10 13 21 24 25 21 24 25 21 24 25 1 2 1 2 1 2 10 15 10 15 17 26 17 26 9 16 9 16 18 27 18 27 8 16 8 16 19 28 19 28 20 29 20 29 3 4 3 4 3 4 19 30 19 30 20 31 20 31 17 32 17 32 18 33 18 33 15 32 15 32 16 33 16 33 -1.9536 178.9394 -0.8634 179.7817 71.6405 -166.0409 -49.1916 -44.7094 77.6092 -165.5415 -167.624 -45.3054 71.5439 -124.7629 56.4337 -1.4546 179.742 114.493 -64.3104 123.4166 -57.2872 1.5882 -179.1156 -113.96 65.3361 -155.4735 81.0825 -33.4177 82.6848 -40.7592 -155.2593 -35.1961 -158.6401 86.8597 79.4837 -99.4995 -156.6741 24.3427 -37.7879 143.2289 0.8297 -179.0911 179.7471 -0.1737 178.9914 -0.8586 0.2976 -179.5523 -1.1775 178.8872 179.4565 -0.4789 -178.8644 1.8879 0.368 -178.8797 0.2157 -179.8578 -179.8746 0.0519 -0.0554 179.862 -179.9559 -0.0385 0.2294 -179.7675 -179.6896 0.3135 -174.8717 5.8607 -50.9141 129.8182 62.5358 -116.7318 -0.2009 179.8742 179.6511 -0.2738 -0.0267 -179.9478 179.2326 -0.6885 0.1527 -179.9444 -179.7652 0.1377 0.1122 -179.9718 -179.8909 0.0251 -0.0252 -179.9275 179.8991 -0.0031 -0.2183 179.8661 179.7022 -0.2134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10810 LenP2D= 35460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00305 0.00448 0.00607 0.00809 0.01283 0.01466 0.01574 0.01703 0.01829 0.02015 0.02034 0.02043 0.02073 0.02082 0.02085 0.02088 0.02100 0.02137 0.02145 0.02167 0.02172 0.02187 0.02196 0.03676 0.03864 0.04099 0.04611 0.04640 0.04797 0.05165 0.05243 0.06128 0.06962 0.09415 0.13126 0.14158 0.15446 0.15946 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16017 0.16116 0.17305 0.18284 0.21128 0.21945 0.21997 0.22006 0.22608 0.22697 0.24049 0.24550 0.24800 0.25012 0.25061 0.25165 0.25819 0.29055 0.29212 0.29589 0.30456 0.30989 0.31490 0.31581 0.31802 0.32452 0.33132 0.34630 0.34852 0.34875 0.34890 0.34931 0.34992 0.35072 0.35129 0.35520 0.36433 0.38982 0.41609 0.41679 0.43327 0.43566 0.45336 0.45632 0.46830 0.46887 0.47912 0.48040 0.48464 0.48712 0.49689 0.50992 0.87765 1.01024 RFO step: Lambda=-5.58314619D-08. 1 2 3 0.00132392 0.00000104 0.00000000 0.00000087 0.00000020 0.00000020 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 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 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 2.64927 1.88096 2.36169 2.64306 1.88181 2.36533 2.97051 2.89247 2.89790 2.09489 2.90477 2.88148 2.09155 2.69581 2.65597 2.69965 2.65854 2.78918 2.66880 2.66799 2.86412 2.08494 2.09120 2.67970 2.07207 2.67963 2.06913 2.67327 2.07062 2.67265 2.07078 2.67868 2.07030 2.67738 2.07028 2.07065 2.07070 1.90908 1.90557 1.96263 2.01587 1.85830 1.78571 1.91584 1.92528 1.97083 1.93582 1.86782 1.93206 1.90854 1.84301 1.92659 2.25056 2.10597 1.92161 2.26178 2.09972 1.89388 2.10251 2.28677 1.89690 2.10664 2.27963 1.95297 1.94596 1.91967 1.89381 1.88395 1.86427 2.07495 2.11374 2.09448 2.07657 2.11813 2.08846 2.12830 1.93398 2.22084 2.07325 2.11114 2.09880 2.07309 2.11104 2.09906 2.10345 2.09092 2.08881 2.10596 2.08826 2.08896 2.10624 2.09077 2.08617 2.10439 2.09139 2.08740 2.13095 1.93990 2.21216 -0.02782 3.12566 -0.01232 -3.13505 1.15497 -2.94797 -0.94597 -0.88568 1.29456 -2.98662 -3.02939 -0.84915 1.15286 -2.18531 0.96873 -0.01166 -3.14081 2.03262 -1.09652 2.14882 -1.00669 0.01092 3.13859 -2.02658 1.10109 -2.86122 1.29732 -0.76740 1.23969 -0.88496 -2.94968 -0.78373 -2.90838 1.31009 1.14073 -1.98819 -2.94050 0.21377 -0.87674 2.27753 0.00839 -3.12740 3.13873 0.00294 3.12742 -0.00886 -0.00061 -3.13689 -0.00655 3.12869 -3.13572 -0.00047 -3.12885 0.02059 -0.00240 -3.13614 -0.00112 -3.13553 3.13384 -0.00056 -0.00335 3.13815 -3.13765 0.00384 0.00258 -3.13868 3.13625 -0.00501 -3.00570 0.15584 -0.85135 2.31019 1.16288 -1.95877 -0.00122 -3.14016 3.13512 -0.00382 0.00318 -3.13683 3.13706 -0.00295 0.00153 -3.14030 -3.13997 0.00139 -0.00180 3.13921 3.13946 -0.00271 0.00076 -3.14060 3.13971 -0.00165 -0.00108 3.14109 3.13893 -0.00208 -0.00003 -0.00001 0.00009 0.00003 0.00000 -0.00001 -0.00008 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 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0.00001 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00008 -0.00009 0.00003 -0.00010 0.00011 -0.00003 0.00002 0.00001 0.00001 -0.00006 0.00006 -0.00015 0.00016 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00000 0.00004 0.00008 -0.00023 -0.00003 0.00031 -0.00013 0.00007 0.00011 -0.00045 -0.00026 -0.00022 -0.00036 -0.00016 -0.00012 -0.00133 -0.00102 -0.00088 -0.00057 -0.00144 -0.00113 0.00135 0.00091 0.00095 0.00051 0.00154 0.00111 0.00114 0.00107 0.00094 0.00085 0.00078 0.00065 0.00100 0.00093 0.00080 -0.00150 -0.00183 -0.00136 -0.00170 -0.00157 -0.00191 0.00052 0.00039 0.00024 0.00011 -0.00045 -0.00042 -0.00011 -0.00008 -0.00069 -0.00047 -0.00030 -0.00008 0.00061 0.00042 0.00014 -0.00005 0.00010 -0.00015 0.00026 0.00001 -0.00004 -0.00002 -0.00021 -0.00019 -0.00002 -0.00004 0.00025 0.00024 0.00184 0.00219 0.00194 0.00229 0.00203 0.00238 0.00006 0.00002 0.00003 -0.00001 -0.00010 -0.00010 0.00008 0.00008 -0.00001 -0.00004 -0.00004 -0.00006 0.00006 0.00012 0.00008 0.00013 0.00000 0.00003 0.00004 0.00006 0.00000 -0.00006 0.00000 -0.00005 2.64925 1.88096 2.36183 2.64316 1.88183 2.36536 2.97019 2.89255 2.89788 2.09497 2.90478 2.88137 2.09163 2.69582 2.65597 2.69964 2.65856 2.78914 2.66881 2.66801 2.86407 2.08493 2.09120 2.67968 2.07206 2.67959 2.06913 2.67324 2.07062 2.67261 2.07077 2.67869 2.07029 2.67739 2.07028 2.07065 2.07069 1.90895 1.90537 1.96284 2.01616 1.85849 1.78569 1.91546 1.92495 1.97078 1.93605 1.86782 1.93210 1.90837 1.84294 1.92656 2.25057 2.10599 1.92163 2.26178 2.09969 1.89391 2.10250 2.28676 1.89689 2.10666 2.27961 1.95294 1.94604 1.91959 1.89384 1.88385 1.86438 2.07492 2.11376 2.09449 2.07658 2.11807 2.08851 2.12815 1.93414 2.22083 2.07324 2.11113 2.09882 2.07309 2.11101 2.09909 2.10347 2.09093 2.08878 2.10597 2.08828 2.08894 2.10625 2.09080 2.08614 2.10439 2.09142 2.08738 2.13090 1.93990 2.21220 -0.02774 3.12543 -0.01234 -3.13474 1.15485 -2.94791 -0.94586 -0.88613 1.29430 -2.98684 -3.02975 -0.84931 1.15273 -2.18664 0.96771 -0.01254 -3.14138 2.03118 -1.09765 2.15017 -1.00578 0.01187 3.13910 -2.02504 1.10219 -2.86007 1.29840 -0.76645 1.24054 -0.88418 -2.94903 -0.78273 -2.90744 1.31089 1.13923 -1.99002 -2.94186 0.21207 -0.87831 2.27562 0.00891 -3.12701 3.13897 0.00304 3.12696 -0.00928 -0.00073 -3.13697 -0.00724 3.12822 -3.13602 -0.00055 -3.12824 0.02102 -0.00227 -3.13619 -0.00102 -3.13567 3.13410 -0.00055 -0.00339 3.13813 -3.13786 0.00366 0.00255 -3.13872 3.13650 -0.00478 -3.00386 0.15803 -0.84941 2.31248 1.16491 -1.95639 -0.00116 -3.14013 3.13514 -0.00383 0.00308 -3.13693 3.13714 -0.00287 0.00152 -3.14034 -3.14001 0.00133 -0.00174 3.13933 3.13954 -0.00258 0.00077 -3.14057 3.13974 -0.00159 -0.00108 3.14103 3.13893 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.006723 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367393e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 34 14 21 35 21 6 7 8 22 11 14 23 9 12 10 13 10 15 16 21 24 25 17 26 18 27 19 28 20 29 19 30 20 31 32 33 1.4019 0.9954 1.2498 1.3986 0.9958 1.2517 1.5719 1.5306 1.5335 1.1086 1.5371 1.5248 1.1068 1.4266 1.4055 1.4286 1.4068 1.476 1.4123 1.4118 1.5156 1.1033 1.1066 1.418 1.0965 1.418 1.0949 1.4146 1.0957 1.4143 1.0958 1.4175 1.0956 1.4168 1.0955 1.0957 1.0958 -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 = 0.0|-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 14 21 6 6 6 7 7 8 5 5 5 11 11 14 5 5 9 5 5 10 7 7 10 8 8 9 6 6 6 21 21 24 7 7 17 8 8 18 1 1 2 9 9 19 10 10 20 12 12 19 13 13 20 15 15 17 16 16 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 34 35 7 8 22 8 22 22 11 14 23 14 23 23 9 12 12 10 13 13 10 15 15 9 16 16 21 24 25 24 25 25 17 26 26 18 27 27 2 6 6 19 28 28 20 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 11 11 109.3822 109.181 112.4506 115.5009 106.473 102.3138 109.7698 110.3106 112.9202 110.9144 107.018 110.6991 109.3511 105.5966 110.3857 128.9476 120.663 110.1002 129.5903 120.3048 108.5116 120.4651 131.0223 108.6842 120.7016 130.613 111.8967 111.4953 109.9891 108.5072 107.9424 106.8148 118.8858 121.1084 120.0051 118.9786 121.3601 119.6599 121.9426 110.8089 127.2445 118.7885 120.9592 120.2523 118.7795 120.9534 120.2671 120.5189 119.8011 119.6798 120.6625 119.6487 119.6887 120.6785 119.7925 119.529 120.5727 119.8278 119.5995 122.0943 111.148 126.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 35 35 7 7 7 8 8 8 22 22 22 6 6 8 8 22 22 6 6 7 7 22 22 5 5 5 14 14 14 23 23 23 5 5 11 11 23 23 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 24 24 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 13 13 31 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 2 6 4 11 11 14 23 11 14 23 11 14 23 9 12 9 12 9 12 10 13 10 13 10 13 21 24 25 21 24 25 21 24 25 1 2 1 2 1 2 10 15 10 15 17 26 17 26 9 16 9 16 18 27 18 27 8 16 8 16 19 28 19 28 20 29 20 29 3 4 3 4 3 4 19 30 19 30 20 31 20 31 17 32 17 32 18 33 18 33 15 32 15 32 16 33 16 -1.5942 179.0869 -0.7057 -179.625 66.1749 -168.9065 -54.1998 -50.7458 74.1728 -171.1205 -173.5714 -48.6528 66.0539 -125.2091 55.504 -0.668 -179.9549 116.4608 -62.8261 123.1185 -57.6792 0.6258 179.8282 -116.1147 63.0876 -163.9356 74.3312 -43.9686 71.0289 -50.7043 -169.004 -44.9044 -166.6376 75.0626 65.359 -113.9149 -168.4781 12.248 -50.2335 130.4926 0.4808 -179.1869 179.836 0.1684 179.1877 -0.5075 -0.0352 -179.7304 -0.3754 179.2608 -179.6635 -0.0272 -179.27 1.1799 -0.1376 -179.6878 -0.0644 -179.6524 179.5559 -0.0321 -0.1919 179.8025 -179.7742 0.2202 0.1476 -179.8333 179.6937 -0.2873 -172.2138 8.9289 -48.7786 132.3641 66.628 -112.2293 -0.0697 -179.9177 179.629 -0.2191 0.1823 -179.7271 179.7403 -0.1692 0.0874 -179.9259 -179.907 0.0796 -0.1032 179.8634 179.8778 -0.1555 0.0437 -179.943 179.892 -0.0947 -0.062 179.9713 179.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85942 0.95001 0.88000 1.18220 1.23710 1.04809 0.41309 0.46025 0.25393 1.13244 0.85921 0.97237 0.83657 1.08956 1.05652 1.26864 0.30493 0.25883 0.42409 1.13231 0.85943 0.95070 0.87742 1.18012 1.21456 1.07192 0.40813 0.43730 0.28034 1.13245 0.85923 0.97398 0.83104 1.09876 1.06893 1.24446 0.33796 0.26353 0.39789 1.17425 0.81386 0.71595 0.67976 0.85605 0.87072 0.92516 0.02370 0.13164 0.25364 1.17427 0.81400 0.72186 0.62028 0.85232 0.92146 0.87108 0.01578 0.15896 -0.00614 1.17435 0.81367 0.75267 0.41439 0.86582 0.92437 0.81149 -0.03874 -0.08111 0.04151 1.17434 0.81367 0.75189 0.41406 0.88594 0.91056 0.80815 -0.02980 -0.05763 0.04683 1.17432 0.81367 0.75475 0.44055 0.89878 0.90363 0.82200 -0.03903 -0.02032 0.09972 1.17432 0.81368 0.75485 0.43299 0.88463 0.91411 0.82627 -0.01881 -0.03664 0.09341 1.17417 0.81411 0.71806 0.70134 0.91074 0.91902 0.87864 0.17428 0.16965 0.09946 1.17432 0.81397 0.74922 0.55785 0.89473 0.92747 0.82282 0.18135 0.09313 0.23933 1.17431 0.81394 0.74947 0.56598 0.91368 0.91478 0.81684 0.21211 0.01997 0.23243 1.17460 0.81374 0.81117 0.21739 0.83697 0.81663 0.80592 0.16079 0.13559 0.08673 1.17432 0.81399 0.74948 0.54383 0.89773 0.91911 0.82354 0.15434 0.10914 0.22865 1.17432 0.81398 0.74893 0.55050 0.90448 0.91462 0.82151 0.21331 0.06800 0.21573 1.17438 0.81411 0.75496 0.51733 0.87723 0.93355 0.80972 0.03738 0.16482 0.16440 1.17438 0.81410 0.75458 0.52432 0.88590 0.92835 0.80668 0.06925 0.14521 0.16460 1.17439 0.81410 0.75536 0.51927 0.89645 0.91189 0.81093 0.15891 0.02245 0.17414 1.17439 0.81410 0.75509 0.52250 0.88459 0.92262 0.81237 0.05635 0.09726 0.19277 1.17460 0.81389 0.81044 0.20423 0.81927 0.84509 0.79734 0.15302 0.14390 0.07216 0.50083 0.21764 0.49797 0.21912 0.49497 0.20690 0.49867 0.21575 0.51917 0.22456 0.51651 0.21166 0.51978 0.23172 0.52001 0.23186 0.51867 0.24916 0.51859 0.24857 0.51881 0.24943 0.51898 0.25080 0.47054 0.15059 0.47140 0.15013 1.3506 -0.0635 -0.0163 1.3522 -116.7523 -116.2002 -112.4290 1.8418 -5.7923 -2.1886 -1.6251 -1.0731 2.6982 1.8418 -5.7923 -2.1886 15.2601 -20.3019 15.2646 29.2801 11.0803 -27.7967 -50.5453 8.0419 -16.0716 28.4475 -3398.0439 -2490.7554 -988.6295 51.5581 12.0627 143.0446 58.8432 46.2569 -93.1027 -1044.8949 -562.7883 -602.0335 -72.1892 42.7082 -46.2718 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 0 268.17949999999985 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319748 0.000000 5.557831 4.133093 0.000000 4.067367 3.451916 2.320177 0.000000 2.990968 3.522647 4.990852 4.390681 0.000000 2.410253 2.488692 3.761459 2.875185 1.571929 0.000000 4.302693 4.898315 5.343932 4.896532 1.530631 2.579043 0.000000 3.905275 3.806141 5.347458 5.320659 1.533505 2.626445 2.386552 0.000000 5.414594 5.667598 5.842319 5.900815 2.428812 3.611722 1.426562 2.360156 0.000000 5.224596 5.121942 5.843025 6.122765 2.428638 3.631711 2.355969 1.428594 1.475972 0.000000 3.750069 2.870405 2.404772 2.476662 2.591485 1.537140 3.158812 3.074669 3.799067 3.754685 0.000000 4.832426 5.724514 5.729082 4.978063 2.650061 3.254758 1.405481 3.772115 2.460794 3.691470 3.842938 0.000000 4.055039 3.522655 5.743171 5.850545 2.660942 3.346029 3.775236 1.406837 3.693988 2.459342 3.701194 5.138536 0.000000 1.401935 1.249751 4.297338 3.208848 2.550935 1.524814 3.908791 3.252363 4.869668 4.560675 2.518883 4.627611 3.375302 0.000000 6.713863 7.011412 6.639142 6.825080 3.767335 4.843823 2.464249 3.746111 1.412268 2.628553 4.874558 2.859391 5.026624 6.196574 0.000000 6.370176 5.996090 6.642045 7.254663 3.769227 4.880192 3.740177 2.468551 2.623875 1.411840 4.798408 5.022436 2.859323 5.646331 3.321958 0.000000 6.249593 7.053442 6.531692 6.037568 3.902960 4.574891 2.431405 4.755013 2.818051 4.273304 4.899265 1.418038 6.160991 6.002944 2.461042 5.410874 0.000000 5.446085 4.693984 6.545353 7.020338 3.911357 4.662009 4.753887 2.433699 4.271273 2.814712 4.745513 6.158278 1.417999 4.731793 5.411246 2.458863 6.992328 0.000000 7.057154 7.605876 6.944849 6.873715 4.332688 5.224337 2.816831 4.742769 2.433090 3.862097 5.333565 2.462041 6.112907 6.665730 1.414636 4.714402 1.417497 6.676771 0.000000 6.451238 5.805527 6.954415 7.642275 4.339341 5.290418 4.739958 2.822160 3.859252 2.432326 5.210009 6.110264 2.463170 5.704711 4.714737 1.414306 6.677269 1.416810 6.088712 0.000000 4.272304 3.233176 1.398648 1.251680 3.918642 2.529350 4.396571 4.568570 5.163949 5.254301 1.515629 4.732311 5.079767 3.112018 6.096731 6.270323 5.727352 6.116507 6.333618 6.641587 0.000000 2.543024 3.746452 5.872334 4.932454 1.108565 2.165212 2.172465 2.181907 3.145117 3.148501 3.507212 3.003432 3.026443 2.658209 4.407456 4.415686 4.298976 4.320463 4.860276 4.877268 4.684233 0.000000 2.539877 3.186479 4.016707 2.584576 2.171259 1.106802 2.742629 3.530431 4.021351 4.384089 2.171472 2.908885 4.380220 2.111296 5.083289 5.721564 4.247909 5.711963 5.162154 6.272086 2.661652 2.494376 0.000000 4.076525 2.656881 2.572265 3.217360 2.977936 2.196119 3.745016 2.918306 4.087145 3.645066 1.103303 4.676300 3.171722 2.717714 5.226745 4.431630 5.691488 4.036651 5.922586 4.587698 2.139159 3.894974 3.091594 0.000000 4.576131 3.939988 2.700990 3.114695 2.720147 2.179531 2.725406 3.138155 3.155888 3.383017 1.106615 3.326619 4.038997 3.471651 4.023794 4.420400 4.146204 4.929285 4.440906 5.089138 2.134267 3.763909 2.611601 1.774331 0.000000 4.410975 5.564712 5.741815 4.567277 2.944944 3.174633 2.184059 4.326960 3.461005 4.538884 3.969135 1.096492 5.593938 4.398996 3.955826 5.922572 2.183628 6.760351 3.453610 6.897232 4.601492 3.069743 2.489729 4.922893 3.676390 0.000000 3.413239 2.787207 5.754940 5.625783 2.964320 3.286764 4.338316 2.186635 4.546135 3.460985 3.813052 5.601756 1.094937 2.822041 5.930475 3.954121 6.769506 2.178586 6.904776 3.450341 5.005884 3.106893 4.299004 3.279957 4.415923 5.864581 0.000000 7.601717 7.736056 7.264977 7.701602 4.615955 5.724401 3.462856 4.282009 2.187975 2.949835 5.620211 3.955104 5.406073 7.021101 1.095727 3.157712 3.453332 5.510990 2.182585 4.564056 6.871252 5.270506 6.071566 5.813683 4.745862 5.051517 6.405173 0.000000 7.361511 7.023818 7.264406 8.004844 4.615085 5.746610 4.272835 3.466543 2.941799 2.187596 5.565312 5.399631 3.955122 6.640503 3.153917 1.095810 5.508143 3.451691 4.560988 2.182515 6.991595 5.274334 6.504658 5.260653 5.015337 6.396662 5.049891 2.636536 0.000000 6.874503 7.811345 7.095903 6.441311 4.817287 5.325960 3.425686 5.793308 3.913559 5.367277 5.664134 2.180655 7.193778 6.725060 3.448768 6.500516 1.095555 8.070197 2.178859 7.772776 6.290397 5.116311 4.811529 6.545952 4.933293 2.510852 7.744268 4.351553 6.558810 0.000000 5.913338 4.975725 7.109265 7.631218 4.825947 5.422634 5.792500 3.426710 5.365268 3.910221 5.488143 7.191007 2.178967 5.231871 6.500877 3.447067 8.070117 1.095546 7.772280 2.178329 6.749927 5.140398 6.496417 4.666441 5.797085 7.734542 2.501776 6.561662 4.350690 9.142478 0.000000 8.137943 8.678271 7.756706 7.780009 5.427468 6.292580 3.912496 5.776612 3.428615 4.787142 6.318421 3.449706 7.122216 7.748985 2.177656 5.461698 2.177381 7.585430 1.095741 6.868769 7.243171 5.937738 6.190974 6.898368 5.366533 4.351065 7.953275 2.511108 5.119227 2.500016 8.676672 0.000000 7.488725 6.735530 7.766270 8.622928 5.434038 6.360469 5.773034 3.917844 4.783299 3.428141 6.188560 7.119130 3.450887 6.730818 5.460839 2.177760 7.585358 2.177546 6.867987 1.095766 7.576799 5.955336 7.352894 5.493529 6.037410 7.945766 4.346817 5.120828 2.511663 8.676557 2.500656 7.550685 0.000000 0.995364 2.396714 6.076775 4.600934 3.883796 3.280316 5.259084 4.598816 6.308340 5.980499 4.474037 5.825716 4.478565 1.970373 7.638539 7.024363 7.242241 5.793901 8.032596 6.933949 4.867204 3.402181 3.464607 4.650646 5.391245 5.388243 3.643858 8.490978 8.057465 7.861587 6.092140 9.116718 7.920237 0.000000 6.070734 4.679800 0.995812 2.393895 5.821600 4.485416 6.164714 6.283467 6.748312 6.814540 3.272080 6.409040 6.660229 4.895476 7.501052 7.636390 7.189969 7.491349 7.695125 7.939856 1.965470 6.637646 4.577560 3.506282 3.593622 6.302344 6.589816 8.153320 8.249832 7.646965 8.013178 8.469345 8.743969 6.522529 0.000000 0.3680430 0.2673245 0.2041833 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= 233 234 234 235 235 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11935 NPrTT= 61908 LenC2= 10770 LenP2D= 35241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.533231104289 -955.537180223392 -0.003949119104 -955.803282683683 -0.266102460290 -955.761175722313 0.042106961369 -955.908600890525 -0.147425168212 -955.921304786817 -0.012703896292 -955.921587757046 -0.000282970228 -955.921679281953 -0.000091524907 -955.921691415358 -0.000012133405 -955.921592202661 0.000099212697 -955.921591819296 0.000000383365 -955.921592643757 -0.000000824461 -955.921592721955 -0.000000078198 -955.921592748409 -0.000000026454 -955.921592749840 -0.000000001432 -955.921592749936 -0.000000000095 -955.921592749946 -0.000000000010 -955.921592749981 -0.000000000035 -955.921592750 18 9.523017108959e+02 -5.486315476454e+03 1.950840149215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31379489e-01 -2.49910356e-02 -6.40111211e-03 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 8 8 8 8 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 0.002883663 0.015650735 0.026050414 -0.036010371 -0.051930533 -0.031777539 -0.000812674 -0.010793463 -0.028518729 -0.025374065 0.047423945 0.044810018 0.008824749 -0.002019784 0.010939779 -0.007945047 0.013038726 -0.000903447 -0.000027803 -0.014239622 -0.002651760 0.008708240 0.010728116 0.001038928 -0.013921088 -0.006913016 0.006192644 -0.007486082 0.012556976 0.007787954 0.013632428 -0.013155601 -0.001518130 -0.001948229 0.007696747 0.003047219 -0.008560110 -0.008138911 0.003593796 0.025151794 0.043817837 0.019021149 0.010111004 0.002937386 -0.004951561 0.006625327 -0.007138110 -0.006023392 -0.003853189 0.012615463 0.005991014 -0.010414965 -0.008410774 0.003523731 0.011747066 -0.001659874 -0.007420820 0.010631657 -0.004474702 -0.007444944 0.017828753 -0.033992726 -0.031610414 -0.002080812 0.002115921 -0.007359473 -0.001201265 -0.015079841 -0.002208139 -0.000883203 0.009415885 0.002396573 -0.006758634 0.002909665 0.002656305 -0.003621315 0.002872620 0.003034138 -0.001461357 -0.001141366 0.001067059 0.004067700 -0.002305823 -0.003171567 0.004977511 -0.000049563 -0.003004876 0.001243138 0.004128325 0.000524185 -0.001496179 -0.003860366 -0.000356488 0.003350029 0.002646944 -0.001275757 0.001342509 -0.003895008 -0.001973618 0.001290562 -0.001954999 -0.004014159 0.001440258 0.000598791 0.004509906 0.051930533 0.014094475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.936229400448 -955.936493683743 -0.000264283295 -955.936495226656 -0.000001542913 -955.936481373978 0.000013852678 -955.936466368359 0.000015005619 -955.936482230452 -0.000015862093 -955.936482984481 -0.000000754028 -955.936483052746 -0.000000068266 -955.936483054910 -0.000000002164 -955.936483055158 -0.000000000248 -955.936483055208 -0.000000000050 -955.936483055246 -0.000000000037 -955.936483055 12 9.513343153179e+02 -5.449260995785e+03 1.932892376392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818707 -18.812508 -18.775921 -18.770012 -10.045150 -10.041747 -9.941499 -9.933229 -9.921981 -9.919606 -9.919328 -9.918381 -9.918076 -9.913909 -9.913821 -9.913457 -9.913285 -9.912073 -9.911742 -9.910949 -9.910566 -1.025444 -1.019381 -0.945428 -0.939132 -0.819666 -0.773451 -0.761746 -0.724481 -0.699417 -0.679757 -0.666238 -0.653170 -0.618881 -0.580177 -0.574684 -0.539565 -0.533591 -0.525443 -0.514669 -0.471897 -0.468750 -0.460434 -0.442408 -0.436617 -0.424477 -0.418688 -0.414577 -0.405803 -0.399603 -0.396309 -0.385028 -0.382229 -0.376806 -0.369009 -0.363550 -0.352544 -0.345915 -0.336677 -0.330120 -0.324660 -0.320512 -0.316661 -0.311995 -0.298851 -0.293156 -0.285124 -0.277390 -0.260502 -0.242626 -0.237989 -0.232125 -0.226690 -0.202496 -0.070571 -0.066692 -0.052918 -0.045866 -0.035340 -0.006837 0.029789 0.037100 0.070893 0.080703 0.088875 0.095857 0.104043 0.114573 0.116618 0.118123 0.125228 0.128941 0.131206 0.144204 0.147086 0.155401 0.163258 0.163695 0.170819 0.179506 0.188983 0.191490 0.202531 0.206234 0.215750 0.221176 0.225469 0.231979 0.242799 0.242973 0.256321 0.259649 0.268310 0.277055 0.282338 0.289136 0.293822 0.306476 0.316427 0.321090 0.321913 0.337660 0.339039 0.343768 0.350080 0.350851 0.360138 0.365346 0.367352 0.374393 0.381270 0.389607 0.396688 0.397364 0.402326 0.408892 0.409388 0.417373 0.420985 0.427290 0.436092 0.441725 0.443236 0.456022 0.466306 0.467788 0.479033 0.486001 0.495296 0.508612 0.513045 0.518431 0.522979 0.538881 0.555540 0.572955 0.587433 0.597015 0.599889 0.601751 0.607462 0.610739 0.613401 0.627284 0.643432 0.649027 0.665047 0.690263 0.706830 0.714329 0.716423 0.748844 0.770903 0.774834 0.781277 0.796450 0.811221 0.817399 0.839288 0.855294 0.868205 0.880145 0.892078 0.913414 0.922226 0.940408 0.947045 0.961277 0.964665 0.977865 0.987416 0.992545 1.007510 1.012906 1.026269 1.087294 1.094107 1.129793 1.144687 1.149348 1.171668 1.181413 1.207453 1.223929 1.251192 1.261486 1.272700 1.301414 1.366329 1.420078 1.457400 1.476263 1.505769 1.578947 1.648369 1.704304 1.749388 22.276898 22.397922 22.443434 22.448713 22.523953 22.574029 22.590387 22.619544 22.622814 22.658579 22.671419 22.679146 22.710325 22.732210 22.740204 22.791137 22.811496 41.452616 41.462886 41.525438 41.558446 29.115880 29.115970 29.116624 29.117131 15.956448 15.957638 15.956480 15.956175 15.954556 15.952183 15.952317 15.952096 15.952461 15.954766 15.954735 15.955272 15.956191 15.954633 15.955804 15.955509 15.954597 2.505784 2.515328 2.852387 2.856162 1.438878 1.493655 1.478120 1.529721 1.591133 1.631014 1.625453 1.673415 1.665363 1.556824 1.798100 1.620568 1.527875 1.419754 1.638145 1.195684 1.212783 1.367287 1.221831 1.416205 2.141750 2.215538 1.443056 1.532343 1.383635 1.593458 1.461254 1.321593 1.434419 1.458320 1.417201 1.860480 1.655225 1.854827 1.555436 1.447915 1.016843 1.520277 1.481255 1.506993 1.494460 2.372911 2.417410 1.102180 2.335046 2.308208 1.298839 1.267257 1.240090 1.605329 1.792410 2.225803 1.710322 1.488847 1.494173 1.559044 1.560319 1.606721 1.194952 1.395826 1.242020 1.264276 1.315762 1.687838 1.312085 1.271611 1.402067 1.577872 1.698763 1.572955 1.650234 1.879970 1.298863 1.391487 1.779288 1.754185 1.369765 1.475762 1.770697 1.263048 1.009269 1.438985 1.362939 1.472880 1.797740 1.485929 1.372596 1.587352 1.654426 1.362041 1.624370 1.347594 2.014685 1.489265 1.545232 1.647470 1.603103 1.652762 1.721877 1.868122 2.002944 1.867362 1.710394 1.955485 1.790118 1.739772 1.851871 1.849572 1.645543 2.062598 1.749347 1.816740 1.889535 1.920891 1.942329 2.086136 1.904919 2.031067 2.547078 1.947607 2.368966 2.204487 2.316908 2.170542 1.868434 2.362070 2.087450 1.864498 1.976589 2.450639 2.043485 2.252944 2.440580 2.694147 2.256953 2.426312 2.586210 2.203024 2.322155 3.239148 2.538685 2.170821 2.736236 2.376622 2.467925 2.695032 2.425153 2.725799 2.542553 2.697436 2.653882 2.931500 2.413359 2.455629 2.566652 2.830745 2.662366 2.890931 2.939123 2.822584 2.825729 2.940833 2.774796 2.827987 2.803355 2.943322 2.904907 2.879114 3.003713 2.946013 3.022349 2.775586 2.729025 2.747496 2.756879 2.663337 2.577549 2.772374 2.797930 2.904168 2.866132 3.188083 2.814150 2.980346 3.007034 2.932019 2.976894 3.169791 4.794188 4.768706 5.177317 5.275812 57.410582 57.405246 57.404616 57.402883 57.411444 57.405317 57.401563 57.409616 57.405417 57.393329 57.399843 57.400206 57.408109 57.394778 57.392795 57.385267 57.382297 105.854149 105.853045 105.841682 105.839833 9.513343153179D+02 PT4097S Sat Dec 9 04:53:34 2017 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 O O O O 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 -0.416399 -0.203155 -0.412226 -0.208240 -0.444721 -0.143866 0.321586 0.281969 0.151924 0.161204 -0.559464 -0.454174 -0.413511 0.140482 -0.414137 -0.425389 -0.247882 -0.267368 -0.237871 -0.232041 0.166050 0.281536 0.282907 0.298131 0.285577 0.256272 0.271826 0.248497 0.248132 0.232170 0.232840 0.231769 0.230218 0.378876 0.378475 0.00000 -10.04175 -9.94150 -9.93323 -9.92198 -9.91961 -9.91933 -9.91838 -9.91808 -9.91391 -9.91382 -9.91346 -9.91329 -9.91207 -9.91174 -9.91095 -9.91057 -1.02544 -1.01938 -0.94543 -0.93913 -0.81967 -0.77345 -0.76175 -0.72448 -0.69942 -0.67976 -0.66624 -0.65317 -0.61888 -0.58018 -0.57468 -0.53957 -0.53359 -0.52544 -0.51467 -0.47190 -0.46875 -0.46043 -0.44241 -0.43662 -0.42448 -0.41869 -0.41458 -0.40580 -0.39960 -0.39631 -0.38503 -0.38223 -0.37681 -0.36901 -0.36355 -0.35254 -0.34592 -0.33668 -0.33012 -0.32466 -0.32051 -0.31666 -0.31199 -0.29885 -0.29316 -0.28512 -0.27739 -0.26050 -0.24263 -0.23799 -0.23213 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85936 0.95304 0.89478 1.17858 1.23258 1.03453 0.40834 0.46870 0.26026 1.13254 0.85913 0.97662 0.85752 1.08351 1.03766 1.25389 0.29459 0.31108 0.41555 1.13237 0.85935 0.95544 0.88998 1.15509 1.21683 1.07171 0.37733 0.44837 0.30229 1.13254 0.85916 0.97664 0.85552 1.11938 1.05292 1.20297 0.34624 0.31103 0.38364 1.17428 0.81388 0.71592 0.68813 0.84571 0.86182 0.93267 0.01821 0.13142 0.23359 1.17429 0.81400 0.72380 0.61860 0.84374 0.92092 0.87196 0.01945 0.14176 0.01178 1.17437 0.81370 0.75061 0.44161 0.86386 0.91816 0.80716 -0.02991 -0.07817 0.04351 1.17437 0.81371 0.75044 0.44278 0.88161 0.90354 0.80395 -0.02217 -0.06122 0.05510 1.17435 0.81370 0.75318 0.46472 0.89371 0.89978 0.81630 -0.03742 -0.02817 0.09843 1.17435 0.81371 0.75297 0.46411 0.88203 0.90832 0.81946 -0.02482 -0.04214 0.10184 1.17419 0.81412 0.72144 0.69030 0.89664 0.93016 0.87930 0.14902 0.18417 0.09737 1.17435 0.81400 0.74863 0.56848 0.89063 0.91847 0.81509 0.17271 0.09488 0.24231 1.17435 0.81398 0.74926 0.57365 0.90356 0.90781 0.81251 0.20749 0.01933 0.23576 1.17469 0.81378 0.80968 0.25027 0.84528 0.77793 0.79190 0.14999 0.16759 0.07190 1.17436 0.81402 0.74926 0.55532 0.89007 0.91352 0.81523 0.15205 0.10459 0.23079 1.17436 0.81401 0.74904 0.55823 0.89853 0.90685 0.81368 0.21005 0.06127 0.22034 1.17442 0.81414 0.75479 0.53087 0.87129 0.92887 0.80083 0.03918 0.15835 0.17271 1.17441 0.81413 0.75476 0.53392 0.87755 0.92444 0.79942 0.07202 0.13513 0.16830 1.17442 0.81413 0.75527 0.53131 0.89158 0.90666 0.80251 0.15693 0.01800 0.18244 1.17442 0.81413 0.75509 0.53312 0.87619 0.92022 0.80491 0.06208 0.09525 0.19551 1.17470 0.81392 0.81105 0.23656 0.83290 0.79716 0.78304 0.14689 0.15406 0.06225 0.50496 0.20513 0.50676 0.21388 0.50199 0.20667 0.50340 0.21568 0.51562 0.23538 0.51600 0.23223 0.51592 0.24182 0.51605 0.24196 0.51562 0.25517 0.51561 0.25488 0.51570 0.25592 0.51578 0.25661 0.47190 0.14519 0.47281 0.14782 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 O O O O 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 -0.422533 -0.222092 -0.408769 -0.240035 -0.415636 -0.140299 0.295083 0.257897 0.151413 0.150182 -0.536695 -0.439553 -0.397700 0.146977 -0.399196 -0.406354 -0.245451 -0.254071 -0.233259 -0.230909 0.187479 0.289910 0.279355 0.291349 0.280918 0.248999 0.251766 0.242256 0.241983 0.229206 0.229516 0.228385 0.227602 0.382911 0.379367 0.00000 7.01970881e-01 -5.58725221e-02 -1.29421743e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7842 -0.1420 -0.0003 1.7899 -119.2796 -113.1233 -114.5962 2.5488 -6.1518 -3.0206 -3.6132 2.5431 1.0702 2.5488 -6.1518 -3.0206 34.7896 -19.9319 15.1056 25.7770 8.5585 -31.3491 -47.8876 4.6527 -13.1997 34.1249 -3649.7092 -2502.3280 -1002.0716 85.4408 12.6617 159.9815 75.3118 31.4270 -58.7843 -1063.9963 -590.6146 -604.5289 -90.8127 27.3409 -25.3803 0 -955.9364831 4.778E-9 2.842E-5 -2.6863573,1.890724,0.7956333,1.8949416,-4.5737208,-2.2457717 C01 [X(C17H14O4)] 0.7019709 -0.0558725 -0.0001294 @ -0.000011861 -0.000014133 -0.000020364 -0.000068310 -0.000054717 -0.000036072 0.000011826 -0.000018641 -0.000051352 0.000006838 0.000000498 -0.000019440 -0.000132975 0.000036104 -0.000084947 0.000028582 -0.000080970 0.000055899 0.000019096 0.000022666 0.000002778 0.000011869 0.000025954 0.000010953 -0.000006255 -0.000018626 0.000003845 0.000010640 0.000006397 0.000017057 0.000008798 0.000031714 -0.000026995 -0.000010416 0.000007926 -0.000006249 -0.000001774 -0.000028222 -0.000015165 0.000100407 0.000079765 0.000052177 0.000007780 0.000014823 0.000002008 0.000004854 -0.000016681 0.000002932 -0.000007011 -0.000002482 0.000004965 0.000003398 0.000011996 0.000020090 -0.000005365 -0.000006246 -0.000008272 0.000012456 0.000013188 0.000000888 -0.000003876 -0.000023646 0.000055067 0.000039958 -0.000008618 0.000026776 -0.000007506 0.000022954 -0.000004410 -0.000006050 -0.000014440 -0.000001920 -0.000002762 -0.000009342 0.000000234 -0.000003787 0.000001363 -0.000010567 0.000004322 0.000007559 0.000003141 -0.000002960 0.000003048 0.000007012 0.000000897 0.000005728 0.000010377 -0.000003250 0.000002505 -0.000007355 0.000010354 -0.000000735 0.000007045 -0.000005216 0.000007078 0.000003310 0.000004665 -0.000001125 0.000015880 -0.000003714 0.000004399 -0.000013236 -0.000003652 -0.000007042 0.000003911 268.17949999999985 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000225970 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19321.inp" -scrdir="/scratch/" chk=000225970-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 000225970 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 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| 0.000229 0.000051 0.099419 0.021825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.254816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.0978604807 238 560 238 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319748 0.000000 5.557832 4.133094 0.000000 4.067368 3.451915 2.320177 0.000000 2.990968 3.522647 4.990852 4.390682 0.000000 2.410252 2.488691 3.761459 2.875185 1.571929 0.000000 4.302693 4.898314 5.343931 4.896531 1.530630 2.579043 0.000000 3.905275 3.806141 5.347459 5.320660 1.533504 2.626445 2.386552 0.000000 5.414595 5.667598 5.842319 5.900816 2.428812 3.611723 1.426562 2.360156 0.000000 5.224596 5.121943 5.843025 6.122765 2.428638 3.631711 2.355969 1.428594 1.475972 0.000000 3.750069 2.870404 2.404773 2.476662 2.591484 1.537140 3.158812 3.074669 3.799067 3.754685 0.000000 4.832426 5.724514 5.729082 4.978063 2.650062 3.254759 1.405481 3.772115 2.460795 3.691470 3.842938 0.000000 4.055039 3.522656 5.743172 5.850546 2.660942 3.346029 3.775236 1.406838 3.693987 2.459342 3.701194 5.138536 0.000000 1.401935 1.249751 4.297338 3.208848 2.550935 1.524814 3.908791 3.252364 4.869669 4.560676 2.518883 4.627612 3.375302 0.000000 6.713862 7.011411 6.639142 6.825080 3.767335 4.843823 2.464248 3.746111 1.412267 2.628552 4.874558 2.859390 5.026623 6.196574 0.000000 6.370176 5.996090 6.642045 7.254663 3.769226 4.880193 3.740177 2.468551 2.623875 1.411840 4.798407 5.022436 2.859323 5.646331 3.321958 0.000000 6.249593 7.053442 6.531692 6.037568 3.902961 4.574891 2.431405 4.755013 2.818051 4.273304 4.899265 1.418037 6.160991 6.002944 2.461042 5.410875 0.000000 5.446084 4.693984 6.545353 7.020337 3.911356 4.662009 4.753886 2.433699 4.271273 2.814712 4.745512 6.158278 1.417998 4.731792 5.411245 2.458863 6.992328 0.000000 7.057154 7.605876 6.944848 6.873715 4.332688 5.224338 2.816831 4.742768 2.433090 3.862096 5.333564 2.462041 6.112906 6.665730 1.414635 4.714401 1.417498 6.676770 0.000000 6.451237 5.805526 6.954414 7.642275 4.339340 5.290418 4.739958 2.822159 3.859251 2.432326 5.210008 6.110264 2.463169 5.704711 4.714737 1.414307 6.677269 1.416809 6.088711 0.000000 4.272305 3.233176 1.398648 1.251680 3.918642 2.529350 4.396571 4.568571 5.163950 5.254302 1.515630 4.732312 5.079767 3.112018 6.096731 6.270323 5.727352 6.116506 6.333619 6.641587 0.000000 2.543025 3.746452 5.872334 4.932454 1.108565 2.165212 2.172465 2.181906 3.145117 3.148501 3.507211 3.003432 3.026443 2.658210 4.407455 4.415686 4.298976 4.320462 4.860276 4.877267 4.684233 0.000000 2.539878 3.186478 4.016706 2.584575 2.171259 1.106802 2.742629 3.530431 4.021352 4.384090 2.171472 2.908885 4.380220 2.111297 5.083288 5.721564 4.247909 5.711963 5.162154 6.272085 2.661652 2.494377 0.000000 4.076525 2.656881 2.572265 3.217360 2.977935 2.196119 3.745016 2.918306 4.087145 3.645066 1.103302 4.676299 3.171722 2.717713 5.226745 4.431630 5.691488 4.036650 5.922585 4.587698 2.139159 3.894973 3.091593 0.000000 4.576131 3.939988 2.700990 3.114695 2.720147 2.179531 2.725406 3.138155 3.155889 3.383018 1.106615 3.326619 4.038997 3.471652 4.023793 4.420401 4.146204 4.929285 4.440906 5.089138 2.134268 3.763908 2.611601 1.774331 0.000000 4.410975 5.564712 5.741815 4.567277 2.944943 3.174633 2.184059 4.326959 3.461005 4.538883 3.969135 1.096492 5.593937 4.398996 3.955826 5.922571 2.183628 6.760351 3.453610 6.897231 4.601493 3.069742 2.489730 4.922892 3.676391 0.000000 3.413238 2.787207 5.754941 5.625783 2.964320 3.286764 4.338316 2.186635 4.546135 3.460986 3.813051 5.601756 1.094937 2.822041 5.930474 3.954121 6.769506 2.178585 6.904776 3.450341 5.005884 3.106892 4.299005 3.279957 4.415923 5.864581 0.000000 7.601717 7.736055 7.264977 7.701602 4.615955 5.724401 3.462855 4.282008 2.187974 2.949834 5.620211 3.955104 5.406073 7.021101 1.095728 3.157711 3.453332 5.510989 2.182584 4.564056 6.871252 5.270505 6.071566 5.813682 4.745862 5.051517 6.405172 0.000000 7.361511 7.023818 7.264406 8.004844 4.615084 5.746609 4.272834 3.466542 2.941798 2.187595 5.565312 5.399631 3.955122 6.640502 3.153916 1.095809 5.508143 3.451691 4.560987 2.182515 6.991594 5.274333 6.504658 5.260652 5.015336 6.396661 5.049890 2.636535 0.000000 6.874503 7.811345 7.095903 6.441310 4.817287 5.325961 3.425686 5.793308 3.913559 5.367277 5.664135 2.180655 7.193778 6.725061 3.448768 6.500516 1.095554 8.070197 2.178860 7.772776 6.290397 5.116311 4.811529 6.545952 4.933293 2.510851 7.744268 4.351553 6.558810 0.000000 5.913339 4.975726 7.109265 7.631218 4.825947 5.422634 5.792500 3.426711 5.365268 3.910221 5.488142 7.191007 2.178967 5.231871 6.500876 3.447067 8.070117 1.095546 7.772279 2.178329 6.749927 5.140398 6.496417 4.666441 5.797085 7.734542 2.501776 6.561662 4.350690 9.142478 0.000000 8.137943 8.678271 7.756706 7.780009 5.427468 6.292581 3.912496 5.776612 3.428615 4.787142 6.318421 3.449707 7.122216 7.748986 2.177656 5.461698 2.177382 7.585430 1.095742 6.868769 7.243172 5.937738 6.190975 6.898368 5.366533 4.351065 7.953274 2.511108 5.119226 2.500017 8.676672 0.000000 7.488725 6.735529 7.766269 8.622927 5.434037 6.360469 5.773033 3.917844 4.783298 3.428141 6.188559 7.119129 3.450886 6.730817 5.460839 2.177760 7.585358 2.177546 6.867986 1.095766 7.576799 5.955336 7.352894 5.493528 6.037410 7.945765 4.346817 5.120828 2.511663 8.676557 2.500656 7.550684 0.000000 0.995364 2.396714 6.076776 4.600934 3.883796 3.280316 5.259084 4.598816 6.308341 5.980499 4.474036 5.825716 4.478565 1.970373 7.638538 7.024363 7.242241 5.793900 8.032596 6.933949 4.867205 3.402181 3.464607 4.650646 5.391245 5.388243 3.643858 8.490978 8.057464 7.861587 6.092140 9.116718 7.920237 0.000000 6.070734 4.679800 0.995812 2.393895 5.821600 4.485416 6.164713 6.283467 6.748312 6.814540 3.272081 6.409040 6.660230 4.895476 7.501051 7.636390 7.189969 7.491348 7.695125 7.939856 1.965469 6.637646 4.577559 3.506282 3.593621 6.302344 6.589817 8.153319 8.249832 7.646964 8.013178 8.469345 8.743969 6.522529 0.000000 C17H14O4 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 0 268.17949999999985 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,7,8,6,21,5,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.1,21.1/rA:35OO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8s9;s6;s7;s8;s1s2s6;s9;s10;s12;s13;s15s17;s16s18;s3s4s11;s5;s6;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3680430 0.2673245 0.2041833 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= 11935 NPrTT= 61908 LenC2= 10770 LenP2D= 35241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.552661012929 -955.488753298183 0.063907714746 -955.783649338536 -0.294896040353 -955.767606149454 0.016043189082 -955.904221514007 -0.136615364554 -955.935865798114 -0.031644284106 -955.936139238908 -0.000273440794 -955.936440983840 -0.000301744932 -955.936461303028 -0.000020319188 -955.936496914592 -0.000035611564 -955.936495044624 0.000001869967 -955.936497601809 -0.000002557185 -955.936497544563 0.000000057246 -955.936497621843 -0.000000077280 -955.936497626613 -0.000000004770 -955.936497626745 -0.000000000132 -955.936497626761 -0.000000000016 -955.936497626816 -0.000000000055 -955.936497627 18 9.513343377751e+02 -5.449261344064e+03 1.932892648181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295719. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.56D+02 1.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.05D+02 2.00D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.78D-01 7.91D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.67D-04 1.24D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 8.15D-08 1.94D-05. 15 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.60D-11 2.29D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.42D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.597 -15.642 239.237 30.193 20.530 138.294 362.519 -37.669 472.874 92.988 70.093 271.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3465.400S Sat Dec 9 05:09:05 2017 -18.81871 -18.81251 -18.77592 -18.77002 -10.04515 -10.04175 -9.94151 -9.93322 -9.92199 -9.91961 -9.91933 -9.91838 -9.91807 -9.91390 -9.91382 -9.91346 -9.91328 -9.91206 -9.91173 -9.91094 -9.91055 -1.02544 -1.01938 -0.94543 -0.93914 -0.81966 -0.77345 -0.76175 -0.72448 -0.69941 -0.67975 -0.66624 -0.65317 -0.61888 -0.58017 -0.57469 -0.53956 -0.53359 -0.52544 -0.51467 -0.47190 -0.46876 -0.46044 -0.44241 -0.43661 -0.42448 -0.41869 -0.41458 -0.40580 -0.39960 -0.39631 -0.38502 -0.38222 -0.37680 -0.36900 -0.36355 -0.35255 -0.34592 -0.33668 -0.33012 -0.32466 -0.32050 -0.31666 -0.31199 -0.29885 -0.29315 -0.28512 -0.27739 -0.26050 -0.24263 -0.23799 -0.23212 -0.22669 -0.20249 -0.07057 -0.06669 -0.05292 -0.04586 -0.03533 -0.00683 0.02979 0.03709 0.07090 0.08073 0.08888 0.09585 0.10405 0.11458 0.11662 0.11812 0.12523 0.12894 0.13121 0.14420 0.14709 0.15542 0.16326 0.16371 0.17083 0.17950 0.18899 0.19149 0.20252 0.20625 0.21573 0.22119 0.22546 0.23199 0.24280 0.24297 0.25630 0.25968 0.26835 0.27710 0.28241 0.28915 0.29396 0.30648 0.31640 0.32111 0.32192 0.33766 0.33905 0.34376 0.35008 0.35085 0.36014 0.36535 0.36734 0.37440 0.38125 0.38963 0.39669 0.39738 0.40233 0.40891 0.40942 0.41738 0.42101 0.42731 0.43612 0.44176 0.44325 0.45603 0.46634 0.46779 0.47903 0.48603 0.49532 0.50862 0.51306 0.51841 0.52297 0.53887 0.55556 0.57295 0.58742 0.59701 0.59989 0.60173 0.60745 0.61073 0.61339 0.62726 0.64343 0.64901 0.66503 0.69026 0.70682 0.71431 0.71642 0.74884 0.77088 0.77483 0.78127 0.79644 0.81121 0.81738 0.83928 0.85530 0.86819 0.88015 0.89208 0.91341 0.92223 0.94040 0.94710 0.96130 0.96465 0.97789 0.98744 0.99258 1.00754 1.01293 1.02626 1.08729 1.09410 1.12979 1.14469 1.14935 1.17166 1.18141 1.20749 1.22398 1.25115 1.26147 1.27272 1.30141 1.36640 1.42006 1.45742 1.47627 1.50582 1.57894 1.64836 1.70428 1.74937 22.27690 22.39792 22.44344 22.44872 22.52396 22.57404 22.59040 22.61954 22.62282 22.65858 22.67143 22.67915 22.71033 22.73222 22.74021 22.79114 22.81150 41.45261 41.46289 41.52543 41.55845 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 O O O O 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 -0.422531 -0.222083 -0.408759 -0.240003 -0.415532 -0.140773 0.295246 0.257877 0.151293 0.150433 -0.536563 -0.439570 -0.397633 0.147079 -0.399191 -0.406367 -0.245459 -0.254127 -0.233250 -0.230948 0.187399 0.289823 0.279442 0.291360 0.280928 0.249003 0.251649 0.242266 0.241952 0.229216 0.229532 0.228390 0.227616 0.382916 0.379367 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 O O O O C C C C C C C C C C C C C C C C C -0.039615 -0.222083 -0.029392 -0.240003 -0.125708 0.138669 0.295246 0.257877 0.151293 0.150433 0.035725 -0.190566 -0.145984 0.147079 -0.156925 -0.164415 -0.016242 -0.024595 -0.004861 -0.003332 0.187399 0.00000 7.00804961e-01 -5.98273643e-02 -3.19880449e-02 1.97596742e+02 -1.56422415e+01 2.39237433e+02 3.01934019e+01 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