Gaussian 09 GINC-KIMIK2072 CBGUSER 000073210 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,23,22,19,20,17,18,15,16,14,13,7,10,8,12,9,11,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s5s7;s3s9;s4s10s11;s1;s6s7;s13s14;s13;s16;s16;s17;s18;s2;s19s20;s3;s4;s15;s17;s18;s5;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4021.inp" -scrdir="/scratch/" chk=000073210.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 000073210 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 8 13 9 21 11 23 12 24 10 28 14 8 10 14 9 11 12 12 15 16 15 25 17 18 19 26 20 27 22 29 22 30 31 32 33 34 35 36 37 38 39 40 1.3719 1.3866 1.3636 1.4256 1.3639 1.4255 1.3642 1.4252 1.3633 0.9691 1.223 1.3938 1.3968 1.4708 1.395 1.3952 1.3954 1.3957 1.3424 1.4768 1.4769 1.0836 1.3972 1.397 1.395 1.0867 1.3949 1.0874 1.3948 1.0861 1.3949 1.0861 1.0933 1.0945 1.0946 1.0861 1.0946 1.0945 1.0935 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 12 10 8 8 10 1 1 7 2 2 8 5 5 7 3 3 9 4 4 10 1 1 15 6 6 7 13 13 14 13 13 17 16 16 19 16 16 20 17 17 22 18 18 22 2 2 2 31 31 32 19 19 20 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 23 24 28 10 14 14 7 9 9 8 11 11 7 12 12 9 12 12 10 11 11 15 16 16 7 15 15 14 25 25 17 18 18 19 26 26 20 27 27 22 29 29 22 30 30 31 32 33 32 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.4473 116.9852 116.9652 116.9556 110.7917 120.3795 118.8489 120.7716 122.8545 117.1576 119.9879 120.3095 119.8824 119.8081 122.006 118.4769 119.5171 119.9358 119.9357 120.1285 120.0324 119.7888 120.1788 124.2643 113.964 121.7644 122.3352 121.4551 116.2097 119.3721 124.1569 116.4613 120.1628 120.1602 119.677 120.1625 122.1124 117.7108 120.1617 121.4582 118.3781 119.9951 120.0319 119.9723 120.0017 120.0193 119.979 108.2446 110.6179 110.6535 108.6174 108.6014 110.0389 120.0021 120.0014 119.9964 110.6299 110.6371 108.2407 110.0506 108.6079 108.6071 110.6262 108.2489 110.6706 108.595 110.0284 108.604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 21 21 9 9 9 23 23 11 11 11 24 24 12 12 12 28 28 10 10 14 14 8 8 14 14 8 8 10 10 1 1 7 7 2 2 8 8 5 5 7 7 3 3 9 9 1 1 16 16 1 1 15 15 6 6 7 7 13 13 18 18 13 13 17 17 16 16 26 26 16 16 27 27 17 17 29 29 18 18 30 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 13 13 9 9 21 21 21 11 11 23 23 23 12 12 24 24 24 10 10 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 9 15 16 8 11 31 32 33 9 12 35 36 37 10 11 38 39 40 7 12 1 9 1 9 5 12 5 12 6 15 6 15 2 11 2 11 3 12 3 12 4 11 4 11 4 10 4 10 14 25 14 25 17 18 17 18 13 25 13 25 19 26 19 26 20 27 20 27 22 29 22 29 22 30 22 30 20 34 20 34 19 34 19 34 -0.3459 179.6945 0.6941 179.7213 89.9926 -89.9838 -179.7572 61.3501 -60.863 -90.0072 89.9755 61.1038 -61.1212 179.9897 -90.0069 90.007 -61.2929 179.8341 60.9242 -0.0353 179.9668 -179.9628 -0.0043 -0.0357 179.9228 179.9997 -0.0024 0.074 -179.9281 -179.8866 0.1159 0.0402 -179.9573 -0.0049 179.9716 -179.9657 0.0108 -0.0514 179.966 179.972 -0.0106 0.0145 -179.9994 -179.9835 0.0026 0.0074 -179.9787 179.99 0.0039 -0.6134 178.2142 -179.5679 -0.7403 150.9516 -29.0413 -29.994 150.0131 -179.8057 1.2779 0.1918 -178.7246 -179.9979 -1.4034 -0.005 178.5895 179.9973 -0.5264 0.0043 179.4807 0.0003 179.6928 -178.655 1.0375 0.001 179.9011 -179.4913 0.4089 0.005 179.9533 -179.6877 0.2606 -0.0056 -179.9539 -179.9059 0.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13172 LenP2D= 41380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.67D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00530 0.01271 0.01355 0.01361 0.01394 0.01799 0.01801 0.01897 0.01919 0.02005 0.02059 0.02127 0.02139 0.02142 0.02145 0.02150 0.02156 0.02156 0.02157 0.02158 0.02165 0.02172 0.02178 0.02258 0.02348 0.02396 0.02545 0.03133 0.03719 0.10216 0.10248 0.10298 0.10793 0.10824 0.10850 0.11172 0.13606 0.15348 0.15891 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16019 0.16027 0.16047 0.16060 0.16205 0.18131 0.20594 0.21999 0.22011 0.23381 0.23633 0.24215 0.24554 0.24747 0.24969 0.24992 0.25003 0.25011 0.25070 0.25120 0.25680 0.26235 0.29791 0.33211 0.33337 0.34065 0.34176 0.34286 0.34293 0.34342 0.34414 0.34426 0.34432 0.34896 0.35138 0.35201 0.35263 0.35267 0.35282 0.35521 0.35653 0.36795 0.37467 0.38962 0.41680 0.42147 0.42149 0.42472 0.43709 0.45070 0.45654 0.45972 0.46254 0.46353 0.46475 0.46742 0.47176 0.49111 0.49359 0.50006 0.52183 0.52893 0.54309 0.56051 0.58578 0.75481 0.87461 RFO step: Lambda=-5.81690274D-07. 1 2 3 0.00170728 0.00000238 0.00000000 0.00000176 0.00000006 0.00000006 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 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 2.65699 2.64139 2.65092 2.80124 2.64323 2.80541 2.64957 2.80357 2.60994 1.98280 2.46711 2.68370 2.70507 2.76359 2.66564 2.69816 2.68291 2.70346 2.61573 2.79116 2.73724 2.06134 2.68868 2.68998 2.66116 2.06860 2.66359 2.06646 2.67479 2.06958 2.67242 2.06972 2.07968 2.08409 2.09176 2.07009 2.08929 2.08087 2.07898 2.09037 2.07941 2.08008 2.09727 2.01677 2.04276 2.04647 1.85215 2.08932 2.09120 2.10251 2.10693 2.04874 2.12742 2.08084 2.14301 2.05623 2.09023 2.10611 2.08684 2.02815 2.13103 2.12242 2.15632 2.04265 2.08279 2.11126 1.95275 2.21917 2.10933 2.13970 2.03414 2.12532 2.10587 2.05194 2.11067 2.09526 2.07725 2.10170 2.10205 2.07939 2.09954 2.07764 2.10600 2.09924 2.08888 2.09506 2.10059 2.08796 2.09464 1.83387 1.92691 1.92392 1.92924 1.91925 1.92865 2.08805 2.09658 2.09855 1.91225 1.92710 1.82984 1.93346 1.92122 1.93735 1.91929 1.82667 1.92816 1.92124 1.92605 1.94026 -0.02551 3.10089 0.01511 -3.12256 2.06045 -1.16765 3.13547 1.05508 -1.08068 -2.18117 1.01994 1.09969 -1.03443 -3.12219 -0.85591 2.34356 -1.03711 -3.10015 1.09310 -0.00456 3.13686 3.14133 0.01563 0.01855 -3.10715 -3.12124 0.02053 0.00142 -3.14000 3.13479 -0.00162 0.01216 -3.12426 -0.08386 3.13995 3.04235 -0.01703 0.12700 -3.07378 -3.09995 -0.01755 0.00558 3.08804 -3.13619 -0.05373 -0.06492 3.13200 3.13937 0.05310 0.00218 -3.12684 3.13921 0.01019 -3.01983 0.12354 0.12598 -3.01384 3.13817 -0.01562 -0.00870 3.12069 -3.13654 0.01542 0.00329 -3.12793 3.13726 0.00100 -0.00260 -3.13885 -0.00175 -3.13975 3.12961 -0.00840 0.00036 -3.13833 3.13652 -0.00217 -0.00053 -3.14100 3.13746 -0.00301 0.00122 -3.14149 3.13990 -0.00281 -0.00011 -0.00011 -0.00004 0.00007 0.00001 0.00007 -0.00009 0.00002 -0.00003 0.00019 -0.00020 0.00005 0.00005 0.00002 0.00014 0.00008 0.00000 0.00018 -0.00004 0.00005 0.00007 0.00002 -0.00004 -0.00001 0.00008 0.00002 0.00005 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00004 0.00007 0.00008 -0.00007 0.00007 0.00005 -0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00006 0.00006 -0.00001 0.00009 -0.00007 -0.00002 -0.00003 0.00006 -0.00003 -0.00015 0.00012 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 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-0.00029 0.00020 0.00006 0.00028 -0.00021 -0.00007 -0.00024 0.00050 -0.00023 -0.00067 0.00051 0.00015 0.00006 0.00005 -0.00010 -0.00010 0.00020 -0.00011 -0.00002 0.00039 -0.00036 -0.00005 -0.00001 0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00016 -0.00016 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00007 -0.00011 0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00003 0.00001 0.00002 -0.00021 0.00013 -0.00017 0.00023 -0.00001 0.00000 0.00022 -0.00025 -0.00013 0.00002 -0.00024 0.00039 0.00031 0.00019 -0.00036 -0.00029 -0.00166 -0.00200 0.00101 0.00105 0.00094 -0.00209 -0.00257 0.00247 0.00224 0.00227 -0.00015 -0.00002 0.00415 0.00416 0.00391 0.00029 0.00021 -0.00027 -0.00014 -0.00054 -0.00041 0.00037 0.00045 0.00065 0.00072 -0.00062 0.00078 -0.00090 0.00050 -0.00015 0.00016 -0.00028 0.00003 -0.00038 0.00013 -0.00073 -0.00022 -0.00044 -0.00056 -0.00052 -0.00064 0.00089 0.00104 0.00038 0.00053 0.00064 0.00022 0.00056 0.00014 -0.00124 -0.00106 -0.00117 -0.00099 0.00059 0.00100 -0.00083 -0.00042 0.00012 0.00014 -0.00006 -0.00004 -0.00016 -0.00014 0.00001 0.00003 0.00009 -0.00001 0.00007 -0.00003 0.00000 0.00010 -0.00002 0.00009 -0.00007 -0.00013 0.00003 -0.00003 0.00003 0.00008 -0.00008 -0.00002 2.65681 2.64123 2.65090 2.80141 2.64301 2.80554 2.64955 2.80364 2.60991 1.98267 2.46686 2.68377 2.70501 2.76352 2.66586 2.69844 2.68282 2.70380 2.61562 2.79135 2.73747 2.06138 2.68858 2.68993 2.66130 2.06864 2.66369 2.06650 2.67484 2.06961 2.67251 2.06976 2.07975 2.08410 2.09179 2.07012 2.08931 2.08086 2.07906 2.09043 2.07943 2.08016 2.09731 2.01701 2.04344 2.04618 1.85277 2.08949 2.09125 2.10230 2.10691 2.04886 2.12731 2.08055 2.14321 2.05629 2.09051 2.10591 2.08677 2.02791 2.13153 2.12219 2.15565 2.04316 2.08295 2.11132 1.95279 2.21906 2.10923 2.13989 2.03404 2.12529 2.10625 2.05158 2.11063 2.09525 2.07731 2.10169 2.10210 2.07935 2.09953 2.07780 2.10584 2.09923 2.08884 2.09511 2.10058 2.08790 2.09470 1.83376 1.92692 1.92391 1.92926 1.91925 1.92873 2.08803 2.09658 2.09858 1.91204 1.92723 1.82967 1.93369 1.92121 1.93735 1.91951 1.82642 1.92803 1.92126 1.92581 1.94065 -0.02519 3.10108 0.01476 -3.12285 2.05879 -1.16965 3.13648 1.05613 -1.07973 -2.18326 1.01737 1.10216 -1.03219 -3.11992 -0.85605 2.34354 -1.03296 -3.09600 1.09701 -0.00427 3.13707 3.14106 0.01549 0.01801 -3.10756 -3.12087 0.02098 0.00206 -3.13928 3.13417 -0.00085 0.01126 -3.12376 -0.08401 3.14011 3.04207 -0.01700 0.12662 -3.07366 -3.10067 -0.01777 0.00514 3.08748 -3.13671 -0.05437 -0.06403 3.13304 3.13975 0.05363 0.00282 -3.12662 3.13977 0.01033 -3.02107 0.12248 0.12481 -3.01483 3.13876 -0.01462 -0.00953 3.12027 -3.13643 0.01555 0.00323 -3.12797 3.13710 0.00086 -0.00258 -3.13882 -0.00166 -3.13977 3.12968 -0.00843 0.00036 -3.13823 3.13651 -0.00208 -0.00060 -3.14113 3.13749 -0.00304 0.00125 -3.14141 3.13983 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000042 0.008583 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.781754e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 8 13 9 21 11 23 12 24 10 28 14 8 10 14 9 11 12 12 15 16 15 25 17 18 19 26 20 27 22 29 22 30 31 32 33 34 35 36 37 38 39 40 1.406 1.3978 1.4028 1.4824 1.3987 1.4846 1.4021 1.4836 1.3811 1.0493 1.3055 1.4202 1.4315 1.4624 1.4106 1.4278 1.4197 1.4306 1.3842 1.477 1.4485 1.0908 1.4228 1.4235 1.4082 1.0947 1.4095 1.0935 1.4154 1.0952 1.4142 1.0952 1.1005 1.1029 1.1069 1.0954 1.1056 1.1012 1.1002 1.1062 1.1004 1.1007 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 9 11 12 10 8 8 10 1 1 7 2 2 8 5 5 7 3 3 9 4 4 10 1 1 15 6 6 7 13 13 14 13 13 17 16 16 19 16 16 20 17 17 22 18 18 22 2 2 2 31 31 32 19 19 20 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 23 24 28 10 14 14 7 9 9 8 11 11 7 12 12 9 12 12 10 11 11 15 16 16 7 15 15 14 25 25 17 18 18 19 26 26 20 27 27 22 29 29 22 30 30 31 32 33 32 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.1644 115.5524 117.0414 117.2542 106.1202 119.7091 119.8169 120.4652 120.7182 117.3839 121.8919 119.2233 122.7854 117.8134 119.7615 120.6715 119.567 116.2047 122.099 121.6058 123.5479 117.0353 119.3351 120.9665 111.8841 127.1489 120.8558 122.5956 116.5479 121.7718 120.6572 117.5673 120.9327 120.0495 119.0178 120.4183 120.4387 119.1404 120.2945 119.0401 120.6646 120.2776 119.6841 120.0379 120.3547 119.6312 120.0138 105.0733 110.4038 110.2326 110.5373 109.9648 110.5034 119.6367 120.1249 120.2383 109.5638 110.4149 104.842 110.7789 110.0779 111.0017 109.9672 104.6604 110.4756 110.0787 110.3544 111.1688 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 8 8 21 21 9 9 9 23 23 11 11 11 24 24 12 12 12 28 28 10 10 14 14 8 8 14 14 8 8 10 10 1 1 7 7 2 2 8 8 5 5 7 7 3 3 9 9 1 1 16 16 1 1 15 15 6 6 7 7 13 13 18 18 13 13 17 17 16 16 26 26 16 16 27 27 17 17 29 29 18 18 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 13 13 9 9 21 21 21 11 11 23 23 23 12 12 24 24 24 10 10 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 9 15 16 8 11 31 32 33 9 12 35 36 37 10 11 38 39 40 7 12 1 9 1 9 5 12 5 12 6 15 6 15 2 11 2 11 3 12 3 12 4 11 4 11 4 10 4 10 14 25 14 25 17 18 17 18 13 25 13 25 19 26 19 26 20 27 20 27 22 29 22 29 22 30 22 30 20 34 20 34 19 34 19 -1.4615 177.6679 0.8659 -178.9094 118.0551 -66.9014 179.649 60.4517 -61.9183 -124.9717 58.4381 63.0075 -59.2684 -178.8883 -49.0398 134.2759 -59.4221 -177.6258 62.6302 -0.2611 179.7287 179.9849 0.8953 1.063 -178.0265 -178.8337 1.1764 0.0811 -179.9089 179.6102 -0.093 0.6966 -179.0066 -4.8047 179.906 174.3138 -0.9755 7.2767 -176.1149 -177.6139 -1.0054 0.3196 176.9317 -179.6905 -3.0784 -3.7196 179.4501 179.8728 3.0425 0.1251 -179.1546 179.8634 0.5837 -173.0234 7.0782 7.2183 -172.6801 179.8038 -0.8952 -0.4986 178.8025 -179.7108 0.8833 0.1887 -179.2172 179.7517 0.0575 -0.1487 -179.8428 -0.1003 -179.8947 179.3132 -0.4812 0.0204 -179.8131 179.7095 -0.124 -0.0302 -179.9661 179.7634 -0.1724 0.0701 -179.9941 179.903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 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1.427802 2.460163 0.000000 4.241785 3.790713 2.475834 1.402095 2.433848 4.278327 2.463811 2.835953 2.495240 1.419733 1.430608 0.000000 1.397762 4.138872 6.073862 6.489421 5.108367 3.671669 2.834005 2.430159 3.695422 4.265176 4.860125 5.101892 0.000000 2.866254 4.916967 5.686779 4.997387 2.859175 1.305540 1.462430 2.494172 3.801145 2.512086 4.289819 3.805767 2.474964 0.000000 2.420892 5.018068 6.437960 6.237404 4.303654 2.416605 2.475952 2.816683 4.225261 3.799860 5.092697 4.938894 1.384185 1.448483 0.000000 2.382088 4.855279 7.175940 7.889202 6.580954 4.976442 4.301464 3.706186 4.779943 5.730202 6.081209 6.490454 1.477019 3.877670 2.562579 0.000000 3.709934 6.270094 8.513138 8.992154 7.339972 5.349908 5.268435 4.935341 6.114432 6.687472 7.356240 7.613211 2.523164 4.495678 3.050021 1.422787 0.000000 2.716073 4.497514 7.132707 8.332500 7.467705 6.178204 5.065702 4.113313 4.838942 6.436999 6.246969 6.940341 2.512669 4.977927 3.819302 1.423475 2.452646 0.000000 4.834461 7.173185 9.611562 10.299723 8.740005 6.746711 6.619782 6.154576 7.223116 8.047330 8.536403 8.907982 3.812885 5.900944 4.455835 2.456891 1.408227 2.826452 0.000000 4.123895 5.694346 8.417549 9.731641 8.848165 7.419715 6.460805 5.519784 6.184539 7.841848 7.604815 8.342687 3.806331 6.275849 5.012964 2.457081 2.824796 1.409512 2.446028 0.000000 3.767487 1.482355 3.010712 5.415558 6.514827 7.099854 4.752452 3.508618 2.441133 5.155191 3.145792 4.488692 5.124668 5.945690 6.042543 5.709909 7.092173 5.214136 7.895310 6.268201 0.000000 5.005935 6.934881 9.575778 10.637392 9.419362 7.670202 7.135257 6.404697 7.259401 8.559428 8.651274 9.235731 4.319238 6.670609 5.275936 2.842252 2.448782 2.449752 1.415439 1.414184 7.544218 0.000000 5.899540 3.912946 1.484557 2.922192 5.371760 7.197003 5.112740 4.746600 3.555802 4.424784 2.459365 3.093606 7.116576 6.539353 7.389804 8.241920 9.570184 8.199693 10.678324 9.473946 4.264363 10.641699 0.000000 6.504878 6.067819 4.042397 1.483586 2.924328 5.358831 4.415039 5.128936 4.846798 3.050889 3.629361 2.464151 7.192888 5.409306 6.748625 8.629595 9.613565 9.214097 10.961801 10.615040 6.429637 11.421448 4.252539 0.000000 3.411669 6.076116 7.516023 7.158619 4.954130 2.659976 3.460069 3.907343 5.315619 4.680894 6.159363 5.912669 2.155372 2.179545 1.090814 2.842427 2.787445 4.240031 4.145474 5.231614 7.085438 5.200498 8.439585 7.566109 0.000000 4.112635 6.815864 8.812373 8.948593 6.995218 4.776816 5.176777 5.142028 6.444770 6.536814 7.563113 7.615095 2.755656 4.148393 2.748467 2.191041 1.094656 3.450662 2.163947 3.919315 7.682504 3.434262 9.844567 9.441744 2.129403 0.000000 2.329036 3.520612 6.246491 7.706400 7.205060 6.282665 4.776509 3.608490 4.062920 6.046962 5.488468 6.345507 2.713138 5.006783 4.092513 2.175612 3.440083 1.093523 3.919927 2.180530 4.225804 3.444138 7.301607 8.681999 4.741252 4.351954 0.000000 4.746565 6.012216 5.696105 3.922321 1.049253 1.568706 2.394544 3.810219 4.648276 1.952727 4.411775 3.273071 4.675998 2.237680 3.659514 6.108097 6.701346 7.143039 8.108880 8.477443 6.943466 8.908032 6.249975 3.920969 4.144999 6.241064 7.032008 0.000000 5.818333 8.236444 10.617860 11.160216 9.414956 7.254932 7.425054 7.090731 8.221633 8.835470 9.500437 9.782814 4.691315 6.556317 5.116073 3.446643 2.170255 3.921619 1.095172 3.439743 8.957324 2.180549 11.680578 11.750600 4.599646 2.483637 5.015086 8.702090 0.000000 4.747871 5.833064 8.630570 10.214150 9.592714 8.341115 7.171876 6.091792 6.546102 8.500769 7.971073 8.852949 4.681848 7.148181 5.962179 3.446916 3.920041 2.170902 3.439853 1.095248 6.268564 2.179222 9.658971 11.170990 6.265262 5.014560 2.508756 9.305232 4.346939 0.000000 4.327405 2.063249 3.833898 6.398660 7.519955 7.982696 5.653167 4.321916 3.324880 6.146127 4.103554 5.490640 5.647622 6.776158 6.712159 5.996465 7.374702 5.249963 8.014303 6.122042 1.100518 7.473213 4.897905 7.474468 7.719064 8.086276 4.203243 7.916224 9.095110 5.932761 0.000000 4.566335 2.133909 2.341322 4.913988 6.471301 7.436063 5.065144 4.005837 2.736847 5.162857 2.907406 4.236984 5.934575 6.387360 6.702188 6.667463 8.046399 6.266245 8.918055 7.357155 1.102854 8.621000 3.557381 5.906599 7.772805 8.564282 5.286213 7.047446 9.970373 7.367504 1.810803 0.000000 3.605966 2.134839 3.651049 5.698866 6.495299 6.878568 4.670043 3.488449 2.746822 5.185855 3.543277 4.704035 4.841391 5.731823 5.748344 5.378885 6.684719 4.964787 7.479364 5.996681 1.106913 7.187322 5.045918 6.516213 6.744328 7.244583 4.100867 6.833972 8.505179 6.070882 1.807836 1.815687 0.000000 6.070193 7.865438 10.559999 11.708811 10.513831 8.733313 8.229057 7.473485 8.277929 9.651973 9.682891 10.308069 5.414678 7.756472 6.351667 3.937694 3.440663 3.442333 2.181707 2.181791 8.403014 1.095442 11.620498 12.503693 6.217990 4.335668 4.350648 9.993395 2.513442 2.513700 8.236634 9.495210 8.046142 0.000000 5.732592 3.801555 2.127318 3.524214 5.586313 7.200646 5.134704 4.693599 3.576338 4.612051 2.768170 3.467910 6.921341 6.495040 7.246373 7.978276 9.305880 7.884481 10.371164 9.121936 4.434311 10.295320 1.105603 4.963436 8.274780 9.619648 6.984682 6.375424 11.377090 9.281404 4.926767 3.933341 5.325359 11.253286 0.000000 6.344392 4.706942 2.134683 2.217297 4.876467 6.968688 5.127091 5.064835 4.063983 4.170882 2.752442 2.842352 7.449621 6.499806 7.522813 8.689483 9.952809 8.809111 11.140488 10.135565 5.121114 11.229165 1.101150 3.461557 8.529856 10.112932 7.985141 5.835900 12.099841 10.411599 5.860277 4.413134 5.778628 12.243951 1.816230 0.000000 6.703428 4.435053 2.061786 3.771317 6.382036 8.234216 6.099195 5.625141 4.330841 5.436008 3.332143 4.063488 7.984261 7.545550 8.348043 9.037091 10.399408 8.874426 11.453005 10.093322 4.477594 11.321445 1.100150 4.944159 9.414313 10.733602 7.916338 7.281040 12.480349 10.182929 4.974516 3.606341 5.305670 12.264843 1.807709 1.814168 0.000000 6.419989 5.969083 4.068984 2.132010 3.373669 5.547653 4.510670 5.108685 4.807978 3.324991 3.700250 2.753740 7.131269 5.507733 6.760802 8.520556 9.501653 9.073908 10.820863 10.449070 6.114698 11.255982 4.580781 1.106174 7.589586 9.354157 8.545493 4.260198 11.610553 10.989718 7.187125 5.580618 6.050360 12.323365 5.406848 3.966718 5.157760 0.000000 7.503499 6.831760 4.503969 2.058689 3.862443 6.359632 5.449587 6.110464 5.695204 4.060602 4.371222 3.334421 8.239344 6.457627 7.808856 9.672872 10.680448 10.213038 12.025293 11.614202 7.128672 12.457546 4.412885 1.100379 8.623809 10.517619 9.634235 4.866681 12.824743 12.133150 8.133464 6.482651 7.299262 13.537375 5.178020 3.471917 4.955840 1.808373 0.000000 6.523964 6.526052 4.822080 2.134276 2.234761 4.670143 4.216425 5.194727 5.200458 2.843542 4.145663 2.781870 7.012174 4.958722 6.370188 8.479609 9.342314 9.215931 10.725809 10.617116 7.043943 11.310299 5.051404 1.100733 7.076998 9.054583 8.797120 3.154633 11.443863 11.262632 8.101747 6.653994 7.068493 12.402757 5.612486 4.256209 5.852461 1.811701 1.815828 0.000000 0.4361537 0.1399761 0.1084825 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= 260 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13026 LenP2D= 40827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.30D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.00907854291 -1144.95679160841 0.052286934500 -1145.21318783904 -0.256396230633 -1145.22975359723 -0.016565758191 -1145.34097441019 -0.111220812957 -1145.34728749075 -0.006313080559 -1145.34832264105 -0.001035150301 -1145.34850118555 -0.000178544507 -1145.34852473720 -0.000023551642 -1145.34846117074 0.000063566459 -1145.34847385193 -0.000012681191 -1145.34847099757 0.000002854359 -1145.34847441641 -0.000003418842 -1145.34847451274 -0.000000096332 -1145.34847451337 -0.000000000622 -1145.34847451358 -0.000000000217 -1145.34847451366 -0.000000000076 -1145.34847451358 0.000000000079 -1145.34847451 18 1.141865034695e+03 -6.775375101056e+03 2.439271119857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 1.23845646e+00 -1.32482806e+00 6.06444310e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018725592 -0.004895622 0.001930564 0.008338968 -0.022252358 -0.030897526 -0.010862204 -0.014602419 0.031590929 -0.019670048 0.002809333 -0.030743113 -0.036927824 -0.009566019 0.000962155 -0.028030954 0.089316060 0.003651537 0.025539885 0.014121001 -0.000546120 -0.016612661 -0.005467391 0.000296885 0.006844604 0.000032342 0.006088397 -0.005574397 0.007795813 -0.000054938 0.004777157 0.006712587 -0.007618533 -0.002286946 0.005152607 0.006457715 0.031791702 -0.018724887 -0.000311400 0.034421680 -0.071632394 -0.004110025 -0.036884912 0.023383590 -0.000120429 -0.021565495 -0.001431191 -0.000526955 0.007835456 0.011305423 -0.006522211 -0.001707855 -0.014351361 0.006188845 0.005239100 0.006604906 -0.003056535 0.001352313 -0.008235864 0.004164737 0.001497130 -0.008717661 0.015189555 0.013406827 -0.004871437 0.000460533 -0.005966350 -0.006221245 -0.019366921 -0.008319669 0.001477855 0.016955727 0.005014306 0.000725899 0.000863328 -0.005123988 0.004113967 -0.002015011 -0.006436040 -0.000423078 0.000004161 0.029397490 0.021982022 0.000897600 0.003998621 0.003788128 -0.002714598 0.001207740 -0.005467178 0.002643591 0.001635942 -0.004170650 -0.003806275 -0.006817406 -0.000316781 0.005925161 0.005708659 0.003956066 0.007020237 0.006262455 -0.002081101 -0.000140198 0.006436983 -0.002317360 -0.005227467 -0.003305372 0.006160625 -0.004919794 -0.002884217 -0.003425547 0.003744725 0.000787958 -0.007438409 0.005626783 -0.004195598 0.001199624 -0.003741405 0.002951370 0.005972106 0.005776290 0.089316060 0.015954464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.38526359744 -1145.38528529777 -0.000021700328 -1145.38528465332 0.000000644451 -1145.38528548643 -0.000000833113 -1145.38528550835 -0.000000021917 -1145.38528553718 -0.000000028835 -1145.38528553896 -0.000000001779 -1145.38528553912 -0.000000000160 -1145.38528553911 0.000000000012 -1145.38528554 9 1.140068588442e+03 -6.703562847197e+03 2.404703131806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 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0.51426 0.25770 0.51268 0.27275 0.51441 0.25870 0.50653 0.21188 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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257911 -0.259003 -0.283561 -0.296588 -0.425904 -0.344180 0.166432 0.053519 -0.014069 0.054610 0.116531 0.064031 0.272899 0.236520 -0.435895 0.315701 -0.369164 -0.356499 -0.238988 -0.222496 -0.520864 -0.234148 -0.519103 -0.516556 0.254599 0.230080 0.285983 0.385961 0.233477 0.233566 0.228956 0.261700 0.215593 0.235363 0.224425 0.273897 0.228036 0.214566 0.226889 0.281595 0.00000 8.08634111e-01 -1.17788261e+00 5.64911392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0553 -2.9939 1.4359 3.9051 -106.6927 -139.6391 -139.7295 6.2583 -1.6429 1.0909 21.9944 -10.9520 -11.0424 6.2583 -1.6429 1.0909 66.3271 -49.6733 -7.0661 18.9780 0.8717 6.9974 -29.0271 4.3405 9.0847 -17.2099 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AuxInfo=1/0/N:24,21,23,22,19,20,17,18,15,16,14,13,7,10,8,12,9,11,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s5s7;s3s9;s4s10s11;s1;s6s7;s13s14;s13;s16;s16;s17;s18;s2;s19s20;s3;s4;s15;s17;s18;s5;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000073210 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,23,22,19,20,17,18,15,16,14,13,7,10,8,12,9,11,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s5s7;s3s9;s4s10s11;s1;s6s7;s13s14;s13;s16;s16;s17;s18;s2;s19s20;s3;s4;s15;s17;s18;s5;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4927.inp" -scrdir="/scratch/" chk=000073210-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 000073210 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000224 0.000072 0.041684 0.008568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.4058029261 272 640 272 86 86 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 40 40 40 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 0 312.1889999999998 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10.299724 8.740006 6.746712 6.619783 6.154576 7.223116 8.047330 8.536404 8.907982 3.812886 5.900945 4.455836 2.456892 1.408227 2.826452 0.000000 4.123895 5.694347 8.417550 9.731641 8.848166 7.419716 6.460806 5.519784 6.184539 7.841848 7.604816 8.342687 3.806332 6.275850 5.012965 2.457082 2.824797 1.409512 2.446028 0.000000 3.767488 1.482355 3.010712 5.415558 6.514826 7.099855 4.752452 3.508618 2.441133 5.155192 3.145792 4.488692 5.124668 5.945691 6.042543 5.709909 7.092174 5.214137 7.895310 6.268202 0.000000 5.005935 6.934882 9.575779 10.637393 9.419363 7.670202 7.135258 6.404697 7.259401 8.559427 8.651275 9.235731 4.319239 6.670610 5.275936 2.842253 2.448782 2.449752 1.415439 1.414184 7.544218 0.000000 5.899541 3.912946 1.484557 2.922192 5.371759 7.197003 5.112740 4.746601 3.555802 4.424784 2.459365 3.093607 7.116576 6.539353 7.389803 8.241920 9.570185 8.199693 10.678325 9.473946 4.264363 10.641699 0.000000 6.504877 6.067818 4.042397 1.483586 2.924327 5.358830 4.415038 5.128936 4.846798 3.050889 3.629361 2.464151 7.192888 5.409305 6.748624 8.629594 9.613565 9.214097 10.961801 10.615040 6.429637 11.421448 4.252539 0.000000 3.411669 6.076116 7.516024 7.158620 4.954130 2.659977 3.460070 3.907343 5.315619 4.680894 6.159364 5.912669 2.155372 2.179546 1.090815 2.842426 2.787444 4.240031 4.145474 5.231614 7.085439 5.200498 8.439585 7.566109 0.000000 4.112635 6.815865 8.812373 8.948594 6.995219 4.776816 5.176777 5.142028 6.444771 6.536814 7.563114 7.615095 2.755656 4.148394 2.748467 2.191041 1.094655 3.450662 2.163947 3.919316 7.682504 3.434262 9.844567 9.441744 2.129402 0.000000 2.329035 3.520612 6.246491 7.706400 7.205060 6.282665 4.776509 3.608490 4.062920 6.046962 5.488468 6.345507 2.713138 5.006784 4.092513 2.175612 3.440083 1.093523 3.919927 2.180531 4.225805 3.444138 7.301607 8.681999 4.741252 4.351954 0.000000 4.746565 6.012216 5.696105 3.922321 1.049253 1.568706 2.394544 3.810219 4.648277 1.952726 4.411776 3.273070 4.675998 2.237680 3.659514 6.108097 6.701347 7.143039 8.108881 8.477444 6.943466 8.908033 6.249975 3.920968 4.145000 6.241065 7.032008 0.000000 5.818333 8.236445 10.617860 11.160216 9.414957 7.254932 7.425055 7.090730 8.221633 8.835469 9.500437 9.782813 4.691315 6.556317 5.116073 3.446643 2.170254 3.921619 1.095172 3.439743 8.957325 2.180549 11.680578 11.750600 4.599646 2.483637 5.015086 8.702090 0.000000 4.747871 5.833065 8.630571 10.214150 9.592714 8.341115 7.171877 6.091791 6.546102 8.500769 7.971074 8.852949 4.681848 7.148182 5.962179 3.446917 3.920041 2.170902 3.439852 1.095247 6.268565 2.179222 9.658971 11.170990 6.265262 5.014560 2.508757 9.305232 4.346939 0.000000 4.327405 2.063249 3.833898 6.398660 7.519955 7.982696 5.653167 4.321916 3.324880 6.146127 4.103554 5.490640 5.647622 6.776159 6.712158 5.996465 7.374702 5.249963 8.014303 6.122043 1.100518 7.473214 4.897905 7.474468 7.719065 8.086276 4.203243 7.916224 9.095110 5.932761 0.000000 4.566336 2.133909 2.341322 4.913988 6.471301 7.436064 5.065144 4.005838 2.736847 5.162857 2.907405 4.236985 5.934575 6.387361 6.702188 6.667463 8.046400 6.266245 8.918056 7.357156 1.102854 8.621001 3.557380 5.906600 7.772806 8.564282 5.286213 7.047447 9.970374 7.367505 1.810803 0.000000 3.605966 2.134839 3.651049 5.698865 6.495298 6.878568 4.670042 3.488449 2.746822 5.185854 3.543276 4.704035 4.841391 5.731823 5.748343 5.378885 6.684720 4.964787 7.479364 5.996681 1.106913 7.187323 5.045917 6.516212 6.744328 7.244583 4.100867 6.833972 8.505179 6.070883 1.807836 1.815687 0.000000 6.070193 7.865438 10.560000 11.708812 10.513832 8.733313 8.229058 7.473485 8.277930 9.651973 9.682891 10.308069 5.414679 7.756473 6.351667 3.937694 3.440663 3.442333 2.181706 2.181791 8.403015 1.095442 11.620499 12.503693 6.217991 4.335669 4.350649 9.993395 2.513442 2.513700 8.236634 9.495211 8.046143 0.000000 5.732592 3.801555 2.127318 3.524214 5.586313 7.200646 5.134704 4.693599 3.576338 4.612051 2.768170 3.467911 6.921341 6.495040 7.246373 7.978276 9.305880 7.884481 10.371165 9.121936 4.434311 10.295320 1.105603 4.963437 8.274780 9.619649 6.984682 6.375424 11.377090 9.281404 4.926766 3.933341 5.325358 11.253287 0.000000 6.344392 4.706942 2.134683 2.217296 4.876466 6.968688 5.127091 5.064835 4.063983 4.170883 2.752442 2.842353 7.449620 6.499806 7.522812 8.689482 9.952809 8.809111 11.140488 10.135565 5.121113 11.229165 1.101150 3.461557 8.529856 10.112932 7.985140 5.835900 12.099841 10.411599 5.860276 4.413134 5.778628 12.243951 1.816230 0.000000 6.703429 4.435053 2.061785 3.771317 6.382036 8.234216 6.099195 5.625141 4.330841 5.436009 3.332142 4.063489 7.984262 7.545551 8.348042 9.037091 10.399409 8.874426 11.453006 10.093322 4.477594 11.321445 1.100151 4.944159 9.414314 10.733603 7.916338 7.281040 12.480349 10.182930 4.974516 3.606341 5.305669 12.264844 1.807709 1.814169 0.000000 6.419989 5.969082 4.068984 2.132010 3.373669 5.547653 4.510670 5.108685 4.807979 3.324992 3.700250 2.753740 7.131269 5.507732 6.760801 8.520555 9.501653 9.073908 10.820864 10.449071 6.114698 11.255983 4.580781 1.106174 7.589587 9.354157 8.545493 4.260197 11.610553 10.989718 7.187125 5.580618 6.050360 12.323365 5.406849 3.966718 5.157760 0.000000 7.503499 6.831760 4.503969 2.058688 3.862442 6.359631 5.449586 6.110464 5.695204 4.060602 4.371221 3.334421 8.239343 6.457626 7.808855 9.672871 10.680448 10.213038 12.025293 11.614202 7.128671 12.457546 4.412885 1.100379 8.623809 10.517618 9.634234 4.866680 12.824742 12.133150 8.133464 6.482651 7.299261 13.537375 5.178020 3.471917 4.955840 1.808373 0.000000 6.523964 6.526051 4.822080 2.134276 2.234760 4.670143 4.216425 5.194727 5.200458 2.843542 4.145663 2.781869 7.012173 4.958721 6.370187 8.479608 9.342314 9.215931 10.725809 10.617117 7.043942 11.310299 5.051404 1.100732 7.076999 9.054583 8.797119 3.154633 11.443863 11.262632 8.101747 6.653993 7.068493 12.402757 5.612487 4.256209 5.852461 1.811701 1.815828 0.000000 C18H16O6 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 0 312.1889999999998 AuxInfo=1/0/N:24,21,23,22,19,20,17,18,15,16,14,13,7,10,8,12,9,11,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s5s7;s3s9;s4s10s11;s1;s6s7;s13s14;s13;s16;s16;s17;s18;s2;s19s20;s3;s4;s15;s17;s18;s5;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361536 0.1399761 0.1084825 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= 15576 NPrTT= 80752 LenC2= 13026 LenP2D= 40827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.30D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 260 260 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.07527358964 -1145.15360746053 -0.078333870884 -1145.17289919744 -0.019291736915 -1144.79212801931 0.380771178135 -1145.35741438045 -0.565286361143 -1145.37661668699 -0.019202306541 -1145.38448345876 -0.007866771774 -1145.38507976945 -0.000596310686 -1145.38511915037 -0.000039380922 -1145.38512539248 -0.000006242113 -1145.38523198690 -0.000106594417 -1145.38524321406 -0.000011227155 -1145.38524016369 0.000003050371 -1145.38524367058 -0.000003506894 -1145.38524378483 -0.000000114253 -1145.38524378820 -0.000000003368 -1145.38524378845 -0.000000000249 -1145.38524378853 -0.000000000085 -1145.38524378851 0.000000000029 -1145.38524379 19 1.140068721043e+03 -6.703562934067e+03 2.404703166310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.02D+03 1.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 4.00D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.82D+00 8.98D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.47D-04 1.67D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.33D-07 2.20D-05. 15 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.35D-11 2.88D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 9.59D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.833 -11.879 260.073 -2.208 -2.147 102.603 666.476 -53.604 637.064 -7.390 -2.537 160.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5804.300S Wed Jun 7 07:41:52 2017 -18.84637 -18.79157 -18.78874 -18.78308 -18.77436 -18.75537 -10.00786 -9.99563 -9.99097 -9.98042 -9.97943 -9.97031 -9.96949 -9.94237 -9.94059 -9.93833 -9.93714 -9.93356 -9.92822 -9.92578 -9.92476 -9.92469 -9.92288 -9.92212 -1.03360 -0.97950 -0.97012 -0.95671 -0.94768 -0.93193 -0.80436 -0.79073 -0.75485 -0.72303 -0.69610 -0.69195 -0.68645 -0.64902 -0.64013 -0.62310 -0.60717 -0.58796 -0.56253 -0.55221 -0.54148 -0.51197 -0.49950 -0.49222 -0.48365 -0.46358 -0.45510 -0.43904 -0.43655 -0.43255 -0.42424 -0.41460 -0.41075 -0.40941 -0.40044 -0.39439 -0.39161 -0.38689 -0.38231 -0.38013 -0.37409 -0.37137 -0.36737 -0.34765 -0.34211 -0.33859 -0.32844 -0.31819 -0.31569 -0.30815 -0.30594 -0.29689 -0.28335 -0.25641 -0.25090 -0.24583 -0.24402 -0.23344 -0.22576 -0.21620 -0.20077 -0.18311 -0.10967 -0.07007 -0.05328 -0.03316 -0.01946 0.00493 0.03038 0.03886 0.05862 0.06443 0.07708 0.08723 0.09388 0.10406 0.11001 0.11782 0.12385 0.12697 0.13036 0.13231 0.13438 0.14944 0.15095 0.16214 0.16368 0.17141 0.17735 0.17758 0.18441 0.18584 0.18884 0.19310 0.19833 0.20080 0.20683 0.20995 0.21677 0.21993 0.22468 0.23947 0.24501 0.25019 0.25171 0.25649 0.26074 0.26306 0.26897 0.27186 0.27957 0.28533 0.28927 0.29545 0.29934 0.30501 0.31017 0.31563 0.31793 0.32226 0.32684 0.33042 0.33236 0.34731 0.35385 0.35809 0.35933 0.36911 0.37143 0.37735 0.38153 0.38937 0.39681 0.40001 0.40173 0.40944 0.41525 0.42164 0.42798 0.43492 0.44821 0.45336 0.45873 0.46397 0.47512 0.48280 0.49166 0.50267 0.51195 0.51637 0.54544 0.55808 0.56544 0.56934 0.58666 0.58855 0.59218 0.59665 0.60905 0.63474 0.64911 0.66887 0.69678 0.70679 0.71647 0.71971 0.73450 0.75594 0.76099 0.78227 0.80033 0.80511 0.82143 0.83640 0.85429 0.85907 0.86503 0.87860 0.88385 0.89657 0.90098 0.91066 0.93151 0.93919 0.95210 0.96019 0.96607 0.97648 0.99902 1.00201 1.01870 1.02556 1.04280 1.05514 1.06321 1.07253 1.07839 1.08034 1.10155 1.10721 1.12030 1.12680 1.13287 1.14477 1.15391 1.16876 1.17491 1.19024 1.20208 1.20607 1.21876 1.22883 1.24108 1.26114 1.30035 1.31871 1.42136 1.48895 1.65147 1.71378 1.72828 1.74712 1.80307 1.82705 22.22292 22.39289 22.46955 22.50404 22.52365 22.52631 22.52917 22.53920 22.56046 22.58366 22.59288 22.66367 22.66818 22.68725 22.69548 22.73558 22.76556 22.79883 41.50281 41.53889 41.54184 41.55968 41.56957 41.58618 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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257853 -0.259008 -0.283558 -0.296587 -0.425906 -0.344170 0.166948 0.053301 -0.014192 0.054505 0.116501 0.064008 0.272913 0.236405 -0.435902 0.315781 -0.369211 -0.356475 -0.238970 -0.222516 -0.520828 -0.234157 -0.519106 -0.516543 0.254593 0.230072 0.285962 0.385963 0.233463 0.233562 0.228953 0.261698 0.215593 0.235360 0.224429 0.273902 0.228034 0.214564 0.226885 0.281590 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 O O O O O O C C C C C C C C C C C C C C C C C C -0.257853 -0.259008 -0.283558 -0.296587 -0.039942 -0.344170 0.166948 0.053301 -0.014192 0.054505 0.116501 0.064008 0.272913 0.236405 -0.181309 0.315781 -0.139140 -0.070513 -0.005507 0.011046 0.185415 0.001203 0.207259 0.206495 0.00000 -7.62954721e-01 1.21569923e+00 5.47967911e-01 3.85833005e+02 -1.18791872e+01 2.60073266e+02 -2.20808191e+00 -2.14748417e+00 1.02603075e+02 -8.5093 -0.5193 -0.0002 0.0002 0.0006 2.7251 27.4403 34.5836 60.2577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4268 34.5603 60.2376 65.0919 77.5675 83.1719 90.9639 103.5266 113.7813 142.9344 149.3474 154.3520 165.1591 187.3219 203.2518 209.4710 229.4223 249.9618 265.5199 289.7928 307.2152 325.0546 353.1526 369.8160 397.7379 400.9470 423.6455 426.2904 461.9520 480.3661 487.0844 511.0803 566.0584 600.6498 612.8161 617.6947 642.8583 663.6181 683.4565 691.9996 717.6882 738.0392 783.1885 790.7132 839.6451 842.2222 847.3259 861.5919 892.5675 911.4581 941.4276 962.5067 970.3207 987.9697 989.0542 991.0265 1008.2318 1025.5482 1042.1401 1078.2347 1089.8345 1106.7303 1108.2231 1113.2367 1115.1716 1153.2820 1156.9202 1158.6552 1177.1428 1195.3343 1207.2836 1239.3543 1283.8565 1301.8816 1327.3049 1347.6105 1376.4901 1381.8578 1394.6234 1397.0613 1414.8045 1432.4720 1433.9768 1440.6201 1449.0381 1454.8413 1457.2576 1460.4104 1480.1695 1480.8618 1482.9438 1484.3396 1541.5325 1570.4837 1574.7943 1589.0506 1613.7953 1652.0639 2577.4337 2974.9883 2985.1705 2988.4580 3081.1549 3096.6390 3098.3354 3125.5979 3132.7685 3135.5521 3135.9377 3142.3364 3154.4210 3166.6168 3177.4008 3197.6219 3.6599 5.1058 2.7760 3.1835 4.0007 4.9059 2.2797 2.8765 2.5851 1.6187 2.2115 1.5223 1.5212 3.5683 5.1329 5.0977 5.5683 6.1087 7.9417 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