Gaussian 09 GINC-KIMIK2020 CBGUSER 000052980 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9187.inp" -scrdir="/scratch/" chk=000052980.chk nprocshared=4 mem=7GB #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 000052980 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 8 12 12 5 6 22 18 39 40 7 9 19 8 20 21 11 23 24 10 25 26 27 28 29 30 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 1.4274 1.3701 1.2267 1.463 1.4543 1.0189 1.4105 1.0114 1.0112 1.5369 1.5281 1.098 1.5307 1.0957 1.095 1.5234 1.0973 1.0975 1.5234 1.098 1.0966 1.0963 1.0947 1.0957 1.0957 1.0938 1.094 1.0945 1.095 1.4636 1.3901 1.3904 1.3949 1.0866 1.3949 1.0865 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 5 5 6 18 18 39 3 3 3 7 7 9 3 3 3 8 8 20 5 5 5 11 11 23 1 1 1 6 6 10 5 5 5 26 26 27 8 8 8 29 29 30 7 7 7 32 32 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 6 22 22 39 40 40 7 9 19 9 19 19 8 20 21 20 21 21 11 23 24 23 24 24 6 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 16 17 17 116.1229 110.7313 109.9762 109.0501 120.0282 120.0333 119.938 111.3661 108.7911 109.8604 110.4333 107.6111 108.7396 112.1148 112.0642 109.1142 106.0118 111.0187 106.3536 113.624 109.0353 110.2252 108.2222 108.8828 106.5954 108.6893 107.6091 108.6115 113.1098 110.5317 108.1627 110.2363 112.0098 112.6256 107.0081 105.7249 108.8975 110.2591 110.9099 111.9233 106.5445 108.2997 108.7196 111.7926 111.0869 109.8925 108.6255 107.3398 107.9549 123.9524 111.0202 125.0274 119.6492 119.6983 120.6526 119.6781 121.1612 119.1606 119.671 121.9453 118.3785 120.0021 119.3099 120.688 120.0044 119.3148 120.6805 120.0052 120.0029 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 6 6 6 22 22 22 5 5 5 22 22 22 39 39 40 40 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 6 6 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 10 25 2 13 7 9 19 7 9 19 8 20 21 8 20 21 16 17 16 17 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 1 10 25 1 10 25 1 10 25 32 33 34 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 4 17 4 17 4 16 4 16 59.6069 -177.568 -60.6977 29.999 -149.9637 -178.5067 59.5486 -59.3802 -57.9151 -179.8598 61.2114 178.24 -62.6835 54.8336 57.0993 176.1758 -66.3071 179.883 -0.1695 0.1607 -179.8918 59.9166 -179.2893 -62.6033 -179.0948 -58.3007 58.3852 -60.5425 60.2516 176.9375 167.427 48.3965 -74.7606 44.9172 -74.1132 162.7296 -72.9443 168.0253 44.8682 -178.924 61.6317 -59.816 58.4976 -60.9467 177.6056 -56.5944 -176.0387 62.5136 -68.0569 53.4649 172.8638 170.6932 -67.785 51.6139 55.2004 176.7222 -63.8789 56.0192 -61.7528 176.6387 176.083 58.311 -63.2975 -61.1437 -178.9157 59.4758 -150.0383 30.0097 29.9995 -149.9525 -179.9536 0.2058 -0.0021 -179.8427 179.9499 0.7858 -0.0016 -179.1657 0.0103 -179.9823 179.8541 -0.1385 -0.0029 -179.8036 179.1909 -0.6098 179.9327 -0.0148 -0.0748 179.9777 -179.9364 0.0111 -0.1385 179.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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= 11628 NPrTT= 58414 LenC2= 10022 LenP2D= 31656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00237 0.00368 0.00380 0.00443 0.00594 0.00643 0.00818 0.01278 0.01552 0.01553 0.01902 0.01974 0.02068 0.02123 0.02157 0.02157 0.02175 0.02184 0.02194 0.02224 0.02304 0.03499 0.04110 0.04381 0.04575 0.04815 0.04987 0.05110 0.05421 0.05477 0.05587 0.05610 0.05620 0.05665 0.05843 0.06047 0.06680 0.07906 0.08677 0.08979 0.12065 0.12480 0.12661 0.15028 0.15743 0.15975 0.15992 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16025 0.16037 0.16056 0.16109 0.16342 0.17169 0.18063 0.18742 0.19830 0.21897 0.22006 0.22970 0.23277 0.23853 0.24809 0.24999 0.25080 0.25423 0.26685 0.27120 0.29215 0.29451 0.30169 0.30224 0.31316 0.33881 0.33916 0.33924 0.34014 0.34085 0.34119 0.34156 0.34178 0.34239 0.34271 0.34300 0.34356 0.34387 0.34485 0.34769 0.35135 0.35156 0.35208 0.35244 0.36404 0.37186 0.37779 0.41281 0.42300 0.43032 0.43448 0.44566 0.45692 0.45760 0.45897 0.46483 0.47149 0.48267 0.51373 0.90326 RFO step: Lambda=-6.70067420D-09. 1 2 0.00036104 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.83294 2.65716 2.38420 2.81412 2.79453 1.94537 2.62827 1.92005 1.92008 2.92898 2.91939 2.11851 2.92150 2.08814 2.10597 2.92097 2.09240 2.09510 2.88533 2.09264 2.09032 2.08817 2.08774 2.08527 2.08812 2.08584 2.09090 2.09056 2.08883 2.79636 2.68681 2.68680 2.64865 2.06976 2.65092 2.06668 2.70007 2.07263 2.69979 2.07282 2.03339 2.02999 1.93558 1.92143 2.11027 2.10966 2.06325 1.91012 1.92604 1.93511 1.92723 1.87667 1.88807 1.91229 1.90416 1.97447 1.89715 1.89814 1.87601 2.00079 1.88401 1.88725 1.90079 1.92177 1.86415 1.89151 1.86010 1.87362 1.98292 1.90246 1.94890 1.92961 1.91819 1.95209 1.90025 1.87893 1.88325 1.94146 1.92909 1.89498 1.89363 1.90836 1.89575 1.96456 1.93639 1.93424 1.87733 1.86540 1.88223 2.13909 1.95662 2.18743 2.07014 2.14051 2.07253 2.11153 2.06458 2.10707 2.10775 2.07513 2.10030 2.09948 2.09636 2.08734 2.10233 2.09488 2.08597 2.10510 2.10534 2.07275 1.48531 -2.65753 -0.56715 0.00957 -3.14142 -2.82618 1.33276 -0.75886 -0.61315 -2.73739 1.45417 -2.88092 -0.80588 1.28126 1.18222 -3.02594 -0.93879 3.13974 -0.00163 0.00212 -3.13925 1.19086 -2.97087 -0.96013 -2.96880 -0.84734 1.16340 -0.91246 1.20899 -3.06345 -3.08153 1.10347 -0.98790 1.08757 -1.01061 -3.10198 -0.96175 -3.05993 1.13188 -2.97308 1.24627 -0.93915 1.23074 -0.83309 -3.01851 -0.80677 -2.87060 1.22715 -1.12058 0.98414 3.07465 3.05035 -1.12811 0.96240 1.01178 3.11650 -1.07618 1.14845 -0.95634 -3.03406 -3.05289 1.12550 -0.95221 -0.89251 -2.99730 1.20817 -3.13511 0.00545 -0.00323 3.13733 3.13958 -0.00040 -0.00102 -3.14100 -3.13969 0.00000 0.00087 3.14056 0.00026 -3.14071 3.14019 -0.00078 0.00005 3.14095 -3.13962 0.00129 -3.14071 0.00066 0.00026 -3.14155 3.14056 -0.00081 -0.00035 3.14146 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00009 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00005 -0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00024 -0.00028 -0.00024 0.00003 0.00003 -0.00020 -0.00024 -0.00023 -0.00035 -0.00039 -0.00038 0.00040 0.00042 0.00042 0.00058 0.00060 0.00061 0.00008 0.00007 0.00007 0.00007 -0.00008 -0.00008 -0.00005 -0.00008 -0.00008 -0.00005 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00007 -0.00004 -0.00005 -0.00012 -0.00010 -0.00013 -0.00012 -0.00010 -0.00013 -0.00015 -0.00013 -0.00016 0.00003 0.00004 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00045 0.00046 0.00044 0.00046 0.00046 0.00044 0.00046 0.00047 0.00045 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 2.83290 2.65708 2.38420 2.81417 2.79459 1.94539 2.62828 1.92005 1.92008 2.92899 2.91937 2.11849 2.92151 2.08813 2.10594 2.92097 2.09240 2.09509 2.88535 2.09264 2.09031 2.08817 2.08775 2.08527 2.08811 2.08585 2.09090 2.09056 2.08883 2.79640 2.68679 2.68679 2.64865 2.06976 2.65092 2.06667 2.70006 2.07263 2.69978 2.07282 2.03342 2.02995 1.93549 1.92140 2.11026 2.10966 2.06326 1.91010 1.92602 1.93509 1.92728 1.87666 1.88809 1.91231 1.90415 1.97444 1.89716 1.89813 1.87604 2.00078 1.88403 1.88724 1.90078 1.92175 1.86417 1.89154 1.86009 1.87360 1.98287 1.90246 1.94894 1.92961 1.91821 1.95210 1.90021 1.87894 1.88324 1.94151 1.92905 1.89494 1.89362 1.90834 1.89581 1.96452 1.93640 1.93424 1.87735 1.86541 1.88223 2.13910 1.95663 2.18741 2.07014 2.14052 2.07253 2.11154 2.06461 2.10704 2.10775 2.07514 2.10029 2.09948 2.09635 2.08735 2.10234 2.09487 2.08598 2.10511 2.10534 2.07274 1.48507 -2.65781 -0.56739 0.00960 -3.14140 -2.82638 1.33252 -0.75909 -0.61350 -2.73779 1.45378 -2.88052 -0.80547 1.28168 1.18280 -3.02533 -0.93818 3.13981 -0.00156 0.00219 -3.13918 1.19078 -2.97095 -0.96018 -2.96888 -0.84742 1.16335 -0.91251 1.20896 -3.06346 -3.08157 1.10346 -0.98792 1.08753 -1.01063 -3.10201 -0.96182 -3.05997 1.13183 -2.97320 1.24618 -0.93928 1.23062 -0.83319 -3.01865 -0.80693 -2.87074 1.22699 -1.12055 0.98419 3.07469 3.05035 -1.12809 0.96241 1.01177 3.11651 -1.07617 1.14890 -0.95589 -3.03362 -3.05244 1.12596 -0.95177 -0.89205 -2.99683 1.20862 -3.13512 0.00545 -0.00324 3.13733 3.13960 -0.00041 -0.00102 -3.14102 -3.13970 -0.00001 0.00087 3.14056 0.00025 -3.14074 3.14021 -0.00078 0.00004 3.14095 -3.13962 0.00129 -3.14071 0.00067 0.00029 -3.14152 3.14056 -0.00082 -0.00034 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001340 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 8 12 12 5 6 22 18 39 40 7 9 19 8 20 21 11 23 24 10 25 26 27 28 29 30 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 1.4991 1.4061 1.2617 1.4892 1.4788 1.0294 1.3908 1.016 1.0161 1.5499 1.5449 1.1211 1.546 1.105 1.1144 1.5457 1.1072 1.1087 1.5269 1.1074 1.1061 1.105 1.1048 1.1035 1.105 1.1038 1.1065 1.1063 1.1054 1.4798 1.4218 1.4218 1.4016 1.0953 1.4028 1.0936 1.4288 1.0968 1.4287 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 5 5 6 18 18 39 3 3 3 7 7 9 3 3 3 8 8 20 5 5 5 11 11 23 1 1 1 6 6 10 5 5 5 26 26 27 8 8 8 29 29 30 7 7 7 32 32 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 6 22 22 39 40 40 7 9 19 9 19 19 8 20 21 20 21 21 11 23 24 23 24 24 6 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 16 17 17 116.5047 116.3099 110.9005 110.0896 120.9094 120.8748 118.2154 109.4417 110.354 110.8737 110.422 107.5255 108.1785 109.5661 109.1004 113.1288 108.6988 108.7553 107.4876 114.637 107.9456 108.1315 108.9072 110.1091 106.808 108.3756 106.5759 107.3507 113.6131 109.0027 111.6635 110.5586 109.9043 111.8463 108.8761 107.6549 107.9023 111.2377 110.529 108.5742 108.4968 109.3407 108.6186 112.5607 110.9469 110.824 107.5628 106.8794 107.8437 122.5609 112.1062 125.3305 118.6104 122.6423 118.7473 120.982 118.2919 120.726 120.7653 118.8962 120.3384 120.2912 120.1129 119.596 120.4546 120.0281 119.5174 120.6136 120.6269 118.7595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 6 6 6 22 22 22 5 5 5 22 22 22 39 39 40 40 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 6 6 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 10 25 2 13 7 9 19 7 9 19 8 20 21 8 20 21 16 17 16 17 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 1 10 25 1 10 25 1 10 25 32 33 34 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 4 17 4 17 4 16 4 85.1019 -152.2651 -32.495 0.5484 -179.9903 -161.9283 76.3617 -43.4796 -35.131 -156.841 83.3177 -165.0645 -46.1738 73.411 67.7359 -173.3734 -53.7886 179.8937 -0.0935 0.1214 -179.8658 68.2312 -170.2182 -55.0112 -170.0997 -48.5491 66.6579 -52.2803 69.2703 -175.5228 -176.5585 63.2244 -56.6025 62.3134 -57.9037 -177.7306 -55.1039 -175.3211 64.8521 -170.345 71.4063 -53.8096 70.5164 -47.7323 -172.9481 -46.2247 -164.4734 70.3107 -64.2044 56.3873 176.1647 174.7722 -64.6361 55.1413 57.9704 178.5622 -61.6605 65.8011 -54.7945 -173.8387 -174.918 64.4864 -54.5577 -51.137 -171.7326 69.2232 -179.6284 0.3123 -0.1849 179.7558 179.8846 -0.0227 -0.0585 -179.9658 -179.8909 0.0003 0.0497 179.9409 0.0147 -179.9495 179.9197 -0.0445 0.0027 179.9634 -179.8869 0.0738 -179.9495 0.038 0.0149 -179.9976 179.9408 -0.0466 -0.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 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1.04220 1.26793 1.15614 0.20730 0.46005 0.29442 1.13245 0.85922 0.96969 0.85047 1.21545 1.07677 1.11315 0.38987 0.36770 0.25923 1.15935 0.83089 0.83448 0.79473 0.94545 0.93539 1.17590 0.13094 0.11604 0.38361 1.15904 0.83141 0.81099 0.75853 0.98438 1.12036 1.04706 0.24824 0.42892 0.30720 1.17434 0.81413 0.73500 0.52012 0.88876 0.80587 0.90735 0.02733 0.00085 0.12426 1.17423 0.81414 0.73042 0.63888 0.81459 0.90172 0.95925 0.04139 0.10816 0.23025 1.17427 0.81419 0.72667 0.60343 0.86640 0.89774 0.91036 0.11040 0.14623 0.15263 1.17437 0.81402 0.74440 0.53342 0.69316 0.93613 0.94606 0.00825 0.09406 0.05490 1.17422 0.81427 0.72753 0.68306 0.92219 0.89963 0.90537 0.22337 0.20562 0.20299 1.17419 0.81428 0.72695 0.68315 0.93929 0.92739 0.86731 0.22164 0.21818 0.14158 1.17421 0.81435 0.72541 0.67840 0.91928 0.90338 0.90426 0.22364 0.18528 0.18934 1.17449 0.81377 0.80292 0.22250 0.89424 0.78192 0.82165 0.09120 0.16786 0.09927 1.17421 0.81392 0.75286 0.40470 0.89689 0.86245 0.91022 -0.04445 0.06216 -0.13741 1.17437 0.81399 0.75537 0.53887 0.90400 0.82597 0.89559 0.07614 0.21275 0.18049 1.17437 0.81394 0.75566 0.54764 0.92071 0.81934 0.88384 0.13586 0.14177 0.14801 1.17427 0.81410 0.74439 0.53224 0.92348 0.84981 0.88658 0.19202 0.17804 0.12841 1.17427 0.81410 0.74493 0.51975 0.90378 0.86434 0.89230 0.09496 0.24592 0.16971 1.17444 0.81405 0.77390 0.28217 0.83941 0.81746 0.91257 -0.05636 0.04755 -0.12984 0.52411 0.28682 0.52096 0.26136 0.52218 0.23490 0.51395 0.24131 0.51861 0.28936 0.51596 0.26861 0.52006 0.26444 0.51451 0.26911 0.51111 0.25457 0.51784 0.25661 0.51286 0.26046 0.51331 0.27523 0.51025 0.25319 0.51684 0.26939 0.51524 0.26966 0.51492 0.26022 0.51631 0.21823 0.51685 0.23134 0.51905 0.25233 0.51921 0.25378 0.49736 0.19670 0.49740 0.19638 -2.7357 2.8402 1.0237 4.0742 -76.9276 -107.8217 -110.9077 -10.1590 -1.9175 2.1139 21.6247 -9.2694 -12.3554 -10.1590 -1.9175 2.1139 -245.1560 -12.2919 3.6695 -25.9919 62.9716 -31.8284 -37.7408 6.4995 9.7578 -21.2500 -6551.9665 -1120.1495 -793.3763 -404.6260 53.1088 -46.6453 6.0545 25.7227 6.9782 -1388.1283 -1397.5933 -318.5751 78.7586 -30.0954 -21.4775 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 0 228.16199999999986 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340618 0.000000 3.767433 4.226839 0.000000 6.418475 6.510894 9.921756 0.000000 4.985906 5.426694 1.489169 10.872255 0.000000 2.469559 3.307123 1.478800 8.501903 2.521230 0.000000 6.223343 6.321244 2.481224 12.174202 1.549947 3.828253 0.000000 1.499128 2.768186 2.471481 7.903572 3.836563 1.545992 4.945025 0.000000 5.460169 6.438496 2.490912 11.325508 1.544877 3.184737 2.541653 4.377199 0.000000 2.425833 4.163067 3.113383 8.610331 4.356513 2.571460 5.412852 1.526852 4.446453 0.000000 6.542527 6.067074 3.117452 12.183578 2.605572 4.330136 1.545712 5.359807 3.943227 6.128910 0.000000 1.406106 1.261667 4.425672 5.724102 5.621975 3.202134 6.740406 2.471019 6.369239 3.680980 6.748311 0.000000 2.394348 2.437383 5.795938 4.245048 6.898548 4.460826 8.102336 3.779598 7.530862 4.766624 8.118398 1.479770 0.000000 3.707016 2.898491 6.789916 3.726029 7.851817 5.541678 8.953387 4.961525 8.639301 6.066671 8.754380 2.495231 1.421801 0.000000 2.777839 3.716948 6.410846 3.728482 7.450411 4.984952 8.785846 4.276232 7.815697 4.906339 9.012724 2.545760 1.421793 2.446935 0.000000 4.851370 4.299537 8.099056 2.449464 9.113172 6.788891 10.271172 6.213717 9.816737 7.203218 10.096501 3.793003 2.457168 1.401603 2.827469 0.000000 4.180623 4.891293 7.782742 2.449494 8.768320 6.340438 10.125216 5.678843 9.096998 6.252446 10.322879 3.826048 2.455569 2.823472 1.402805 2.459040 0.000000 5.060530 5.145733 8.557073 1.390822 9.544453 7.151833 10.825294 6.535448 10.042484 7.302425 10.836267 4.333357 2.854227 2.454840 2.457755 1.428816 1.428665 0.000000 5.099836 5.339460 2.159653 10.533075 1.121066 2.703992 2.169241 4.201132 2.173493 4.974224 2.772995 5.555612 6.722949 7.567505 7.310678 8.777877 8.556619 9.242814 0.000000 2.785065 4.127785 2.115956 8.543964 2.682148 1.104993 4.178974 2.169436 2.809730 2.718882 4.949533 3.743554 4.774588 5.960679 5.007746 7.085357 6.300725 7.251213 2.804486 0.000000 2.590363 2.793089 2.173358 7.998334 2.947865 1.114431 4.180742 2.177146 3.848495 3.499350 4.364742 2.846766 4.027582 4.920984 4.733793 6.168724 6.019715 6.660001 2.716761 1.789709 0.000000 4.029332 3.942656 1.029448 10.068229 2.090738 2.071818 2.527813 2.740940 3.363674 3.575817 2.660013 4.422492 5.865412 6.709836 6.672821 8.074609 8.044091 8.686626 2.622330 2.973901 2.442934 0.000000 7.111831 7.296347 3.419599 12.952597 2.164692 4.659606 1.107249 5.884208 2.663128 6.278561 2.173568 7.665192 8.975015 9.832537 9.595137 11.115497 10.905510 11.628373 2.534230 4.819666 4.976837 3.600688 0.000000 6.380822 6.610800 2.664656 12.574092 2.168187 4.127945 1.108680 4.974141 2.814581 5.187469 2.190153 7.006874 8.419820 9.337475 9.068939 10.680092 10.445504 11.205422 3.079464 4.504687 4.692390 2.669633 1.779079 0.000000 2.112774 2.383423 2.661507 8.193338 4.132434 2.175149 4.960654 1.107377 4.942353 2.192236 5.110676 2.548180 3.981174 4.955571 4.747187 6.289822 6.126331 6.808888 4.531696 3.078686 2.568080 2.499772 5.998641 4.921236 0.000000 6.441270 7.337438 3.452193 12.083040 2.193261 4.140073 2.811748 5.429412 1.106147 5.537463 4.197364 7.293261 8.404762 9.467892 8.673493 10.612762 9.907328 10.832155 2.481400 3.708188 4.644732 4.230087 2.476470 3.237347 5.987364 0.000000 5.761437 6.852097 2.769613 11.866840 2.184046 3.643154 2.765239 4.536716 1.105010 4.288370 4.262914 6.777073 7.993676 9.160906 8.246451 10.365015 9.562681 10.566389 3.094602 3.353545 4.495676 3.572697 2.940222 2.585304 5.037237 1.798748 0.000000 4.905479 6.184258 2.746842 10.549186 2.208488 2.899539 3.517398 4.038500 1.104783 4.044910 4.793734 5.911687 6.936860 8.112895 7.060613 9.208030 8.291326 9.306895 2.564007 2.176958 3.581971 3.748005 3.712524 3.807075 4.811695 1.784759 1.786652 0.000000 2.730077 4.351116 4.051656 8.486814 5.374003 3.528208 6.320576 2.183935 5.511278 1.103479 6.935399 3.844059 4.805253 6.060453 4.903417 7.140869 6.184285 7.213070 6.007036 3.769608 4.339415 4.338000 7.233048 6.002017 2.498525 6.606925 5.266920 5.134761 0.000000 2.627934 4.740028 3.613370 8.426838 4.618867 2.869469 5.847018 2.176136 4.399983 1.104984 6.718154 4.023532 4.878577 6.265715 4.726320 7.277698 5.996730 7.181723 5.149312 2.576123 3.773976 4.284194 6.587217 5.702160 3.104004 5.423683 4.305040 3.760176 1.792295 0.000000 3.386249 4.824925 2.745326 9.685847 3.882448 2.760604 4.742783 2.150177 3.895739 1.103780 5.584239 4.553007 5.754908 7.008096 5.977113 8.201283 7.335665 8.364385 4.699593 2.937934 3.819341 3.223302 5.584582 4.351615 2.573207 4.988778 3.521955 3.714520 1.800767 1.793910 0.000000 5.976430 5.288163 2.886364 11.605063 2.936202 4.018001 2.219416 4.800177 4.384489 5.656092 1.106458 6.076255 7.483069 8.067986 8.464151 9.440120 9.782983 10.243298 3.190152 4.835339 4.028883 2.112696 3.114056 2.555115 4.360723 4.866723 4.624514 5.111500 6.346903 6.380382 5.182005 0.000000 6.648326 6.032022 3.511983 11.902368 2.852199 4.458382 2.199029 5.645701 4.217761 6.588506 1.106278 6.723213 7.996063 8.533971 8.913854 9.825312 10.159025 10.593535 2.560970 5.021919 4.242852 3.140915 2.554897 3.113735 5.468896 4.336850 4.779233 4.953623 7.444841 7.091470 6.184065 1.785167 0.000000 7.579557 7.025586 4.112737 13.232162 3.555000 5.395676 2.196780 6.350938 4.726895 7.035082 1.105363 7.768666 9.154808 9.750154 10.079354 11.101719 11.393886 11.883120 3.776212 6.006890 5.461702 3.614549 2.491159 2.551818 6.027517 4.850487 4.911608 5.674872 7.792985 7.662482 6.399826 1.776603 1.787480 0.000000 4.050349 2.558384 6.668126 4.620903 7.725503 5.573144 8.682629 5.069824 8.682616 6.317723 8.304688 2.670559 2.167326 1.095271 3.431862 2.175502 3.918542 3.453165 7.420216 6.158920 4.861003 6.431994 9.587217 9.085574 4.855641 9.498214 9.212103 8.283276 6.336273 6.673552 7.158070 7.561758 8.063327 9.245849 0.000000 2.411658 4.023770 5.979714 4.617011 6.998490 4.561446 8.385741 3.821874 7.181992 4.183672 8.790570 2.763549 2.172624 3.434553 1.093638 3.921036 2.171113 3.451276 6.960508 4.421923 4.531339 6.375140 9.162932 8.602674 4.484227 8.056076 7.542212 6.365109 4.220587 3.835045 5.262346 8.303090 8.770206 9.861106 4.327501 0.000000 5.829245 4.960598 8.911258 2.689794 9.901956 7.657644 10.990669 7.127691 10.694366 8.184407 10.690739 4.664948 3.449870 2.170241 3.924259 1.096791 3.454174 2.189155 9.514372 8.016185 6.959423 8.805281 11.835854 11.433489 7.104720 11.465365 11.271336 10.131750 8.108838 8.315833 9.154455 10.010605 10.367320 11.660571 2.511489 5.017823 0.000000 4.821070 5.853659 8.397447 2.688574 9.334320 6.943280 10.748825 6.287550 9.499517 6.656160 11.068667 4.713425 3.448456 3.920360 2.170496 3.453758 1.096889 2.188245 9.150825 6.755803 6.724928 8.756670 11.485171 11.043475 6.847663 10.285754 9.934877 8.614677 6.569275 6.245144 7.743608 10.579529 10.923991 12.151304 5.015422 2.504124 4.362200 0.000000 6.830651 7.214607 10.386901 1.016047 11.311992 8.938095 12.671477 8.329695 11.640376 8.897746 12.786132 6.313682 4.845798 4.551943 4.058785 3.374534 2.664680 2.102033 10.996902 8.871518 8.512144 10.615155 13.420754 13.051054 8.715674 12.385351 12.160110 10.799254 8.761598 8.604373 9.987820 12.245171 12.523987 13.852908 5.515008 4.777635 3.703151 2.469885 0.000000 7.137626 6.941564 10.556449 1.016064 11.503161 9.168167 12.753987 8.595608 12.047434 9.393129 12.656769 6.298934 4.845805 4.056530 4.554452 2.663958 3.374311 2.101700 11.119434 9.281339 8.586970 10.630998 13.541883 13.184448 8.797232 12.792623 12.617204 11.313261 9.262451 9.278115 10.453766 12.052253 12.333252 13.683113 4.783026 5.511860 2.470501 3.701917 1.743823 0.000000 1.0009282 0.1330373 0.1267840 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= 213 213 213 213 213 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= 11628 NPrTT= 58414 LenC2= 9670 LenP2D= 30380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.139383742773 -805.202677142576 -0.063293399803 -805.438455991726 -0.235778849150 -804.192449952133 1.246006039593 -805.428760434922 -1.236310482790 -805.571935402672 -0.143174967750 -805.572659322987 -0.000723920315 -805.573139376200 -0.000480053213 -805.573198885491 -0.000059509291 -805.573201177446 -0.000002291955 -805.573195249838 0.000005927609 -805.573195456456 -0.000000206618 -805.573195516154 -0.000000059698 -805.573195704370 -0.000000188216 -805.573195725151 -0.000000020781 -805.573195726373 -0.000000001222 -805.573195726573 -0.000000000200 -805.573195726585 -0.000000000012 -805.573195727 18 8.026955888736e+02 -4.501873898052e+03 1.581655036579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07631672e+00 1.11741293e+00 4.02742413e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015358008 0.005411885 0.022504753 0.019825602 -0.015090350 -0.041846605 0.005183354 -0.003985020 0.011150128 0.014288805 -0.008011661 -0.002108557 0.012509495 0.007757726 0.011655582 -0.007444050 -0.005224207 0.004225525 -0.000485112 -0.000850246 0.000438239 0.034592266 -0.012459989 0.003524544 0.000954923 0.013221579 -0.001297391 -0.004659673 -0.001779232 0.003920432 0.003116400 -0.001408417 -0.001278059 -0.026516152 0.009103705 0.012024588 0.016736587 -0.013926205 0.000603395 -0.015714228 0.001624997 -0.012478207 -0.008535698 0.013447958 0.016193009 0.001294902 -0.012201799 -0.017661175 0.013900963 0.004204641 0.013743218 -0.037436310 0.020885322 0.006242380 -0.004980276 0.005800663 -0.013804926 0.002829395 0.004177701 0.005819347 -0.010331683 0.000599442 -0.010719143 0.004694353 -0.009171384 -0.004740919 -0.000658029 0.007184343 -0.001530115 -0.000404710 -0.000353419 0.007375415 0.003188114 -0.003853798 -0.008004584 0.003972313 0.005288286 -0.002026363 0.000988056 -0.004810583 0.004285795 -0.006069519 0.000434428 0.000530694 -0.002679319 -0.006129965 -0.000059462 -0.000304656 0.006038894 0.003514165 0.005146739 0.002000236 -0.002235662 -0.000546641 -0.007575832 0.001689744 -0.002732967 -0.000255882 -0.007637087 0.006728856 -0.000975929 -0.002011335 0.004087401 -0.003521123 -0.003465526 0.005017271 -0.003428105 0.001475493 -0.005651279 0.000005014 -0.003242948 -0.002097665 0.004378000 0.004384688 -0.002473036 0.002526662 0.002137921 -0.003976782 0.000921663 -0.001290990 0.041846605 0.010078659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.600968585013 -805.600991467935 -0.000022882922 -805.600991460367 0.000000007567 -805.600991514057 -0.000000053690 -805.600991525126 -0.000000011069 -805.600991528735 -0.000000003610 -805.600991529029 -0.000000000293 -805.600991529058 -0.000000000030 -805.600991529037 0.000000000021 -805.600991529 9 8.014911335089e+02 -4.411681535200e+03 1.537505392265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.783846 -18.737474 -14.021106 -13.970923 -10.008449 -9.961898 -9.945509 -9.919901 -9.909536 -9.907493 -9.906820 -9.906532 -9.904880 -9.904712 -9.887868 -9.881896 -9.874361 -9.873138 -0.982836 -0.906361 -0.852682 -0.815682 -0.767899 -0.714871 -0.688429 -0.678135 -0.668880 -0.645703 -0.599398 -0.582929 -0.561590 -0.556374 -0.531797 -0.506481 -0.487470 -0.482533 -0.479601 -0.455556 -0.427753 -0.420002 -0.403163 -0.395635 -0.389916 -0.378430 -0.377264 -0.374536 -0.370778 -0.364574 -0.354536 -0.345328 -0.341979 -0.334679 -0.330222 -0.324146 -0.316006 -0.309626 -0.303476 -0.300157 -0.288160 -0.287123 -0.278376 -0.270653 -0.270037 -0.236991 -0.226791 -0.210285 -0.182742 -0.161997 -0.062621 -0.036250 0.024689 0.049144 0.060287 0.081497 0.093696 0.096536 0.099210 0.103884 0.113563 0.118126 0.122466 0.125863 0.133951 0.144769 0.146649 0.151368 0.155086 0.159996 0.160989 0.164481 0.172667 0.176606 0.181344 0.185312 0.192251 0.193992 0.198225 0.204476 0.211624 0.214227 0.217900 0.222265 0.227987 0.229444 0.238704 0.250562 0.256560 0.265432 0.267076 0.272934 0.283737 0.291502 0.302202 0.306017 0.308450 0.315238 0.323731 0.331719 0.333244 0.342242 0.350402 0.355733 0.359598 0.364217 0.372995 0.376332 0.381902 0.386115 0.393376 0.396099 0.406076 0.412677 0.414230 0.422512 0.431460 0.434249 0.441139 0.442184 0.448621 0.464421 0.476627 0.480370 0.481746 0.496306 0.505552 0.514966 0.530645 0.547473 0.553108 0.571002 0.620339 0.629946 0.635248 0.654519 0.661435 0.693110 0.719853 0.746147 0.760018 0.762914 0.785981 0.803945 0.821694 0.846332 0.867194 0.881431 0.895733 0.900586 0.915768 0.927605 0.935660 0.950315 0.958602 0.974599 0.987663 0.995703 1.002274 1.016346 1.029115 1.044632 1.055277 1.061394 1.070569 1.084218 1.094682 1.111829 1.126288 1.134689 1.144285 1.160760 1.180474 1.196253 1.206993 1.214198 1.251556 1.287613 1.299783 1.315530 1.343568 1.368852 1.383634 1.409835 1.472467 1.540364 1.720614 1.799179 22.279495 22.485643 22.491757 22.523809 22.574947 22.586101 22.607431 22.640069 22.655279 22.664414 22.667875 22.675658 22.717127 22.781204 31.480303 31.531769 41.549815 41.582766 29.115652 29.117263 22.046885 22.048911 15.956518 15.957999 15.959515 15.960835 15.957683 15.954423 15.953575 15.954756 15.954893 15.955014 15.957981 15.957663 15.955951 15.956572 2.465192 2.787771 1.859902 1.719158 1.571136 1.473445 1.584202 1.613978 1.661344 1.380047 1.451852 1.700235 1.416658 1.422126 1.630557 1.286188 1.426734 1.366638 1.403925 1.575213 1.141340 1.195861 1.315114 1.535758 1.275444 1.617836 1.296411 1.340718 1.265261 1.072510 1.205567 1.443800 1.301678 1.308653 1.271421 1.131482 1.397704 1.176151 1.362308 1.317380 1.346371 1.221171 1.645232 1.427280 1.528178 2.127609 1.291945 2.439464 1.565332 1.662203 1.907524 1.377603 1.957166 1.284501 1.842420 1.457969 1.160568 1.185718 1.259151 1.197405 1.101122 1.787834 1.197959 1.094695 1.095201 1.200439 1.378584 1.158858 1.302112 1.280474 1.367439 1.415095 1.369070 1.274791 1.191344 1.411616 1.161167 1.227709 1.193453 1.451402 1.453562 1.184688 1.352146 1.307225 1.303720 1.343220 1.525074 1.230215 1.811584 1.451180 1.356425 1.294723 1.406327 1.465118 1.431541 1.526992 1.422720 1.645973 1.523566 1.413899 1.752571 1.706536 1.499699 2.143436 1.880916 1.637548 1.707926 1.888590 1.882019 1.660736 1.646628 1.897933 1.808919 1.647762 1.926574 2.245529 2.369257 1.937224 2.361063 2.250915 2.218767 2.124602 2.134302 2.058625 2.189379 1.709360 2.228145 2.103753 2.100132 2.036638 2.348438 2.069373 2.262630 3.183367 2.484528 2.308468 2.030416 2.360940 2.519874 2.657409 2.369007 2.158403 2.610469 2.499861 2.624656 2.572243 2.825964 3.018204 2.864515 3.083259 2.856218 2.880176 2.913211 2.965761 2.860595 2.919137 2.981527 2.932206 2.967548 2.774344 2.883232 2.746025 3.068216 2.693488 2.800004 2.743480 2.621694 2.646943 2.595713 2.664518 2.603699 2.629266 2.696831 2.859228 2.606836 2.772291 2.660404 2.826358 2.940584 2.954485 2.850821 2.800374 2.788440 3.419638 3.086166 3.718922 5.052390 5.340666 57.410859 57.413452 57.409747 57.414927 57.406575 57.399500 57.405338 57.385453 57.382074 57.389500 57.379774 57.392189 57.398777 57.381553 80.071072 80.072302 105.847961 105.839751 8.014911335089D+02 PT4193.100S 2017-05-18T02:54:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261500 -0.234015 -0.306773 -0.696126 0.001992 -0.413041 -0.402309 0.001229 -0.758248 -0.713945 -0.717552 0.130175 0.304444 -0.377528 -0.341149 -0.423349 -0.424050 0.524639 0.189076 0.217682 0.242917 0.244741 0.192037 0.215432 0.215501 0.216374 0.234319 0.225547 0.226679 0.211454 0.236563 0.213766 0.215098 0.224859 0.265457 0.251814 0.228626 0.227003 0.305941 0.306221 0.00000 -9.96190 -9.94551 -9.91990 -9.90954 -9.90749 -9.90682 -9.90653 -9.90488 -9.90471 -9.88787 -9.88190 -9.87436 -9.87314 -0.98284 -0.90636 -0.85268 -0.81568 -0.76790 -0.71487 -0.68843 -0.67813 -0.66888 -0.64570 -0.59940 -0.58293 -0.56159 -0.55637 -0.53180 -0.50648 -0.48747 -0.48253 -0.47960 -0.45556 -0.42775 -0.42000 -0.40316 -0.39564 -0.38992 -0.37843 -0.37726 -0.37454 -0.37078 -0.36457 -0.35454 -0.34533 -0.34198 -0.33468 -0.33022 -0.32415 -0.31601 -0.30963 -0.30348 -0.30016 -0.28816 -0.28712 -0.27838 -0.27065 -0.27004 -0.23699 -0.22679 -0.21029 -0.18274 -0.16200 -0.06262 -0.03625 0.02469 0.04914 0.06029 0.08150 0.09370 0.09654 0.09921 0.10388 0.11356 0.11813 0.12247 0.12586 0.13395 0.14477 0.14665 0.15137 0.15509 0.16000 0.16099 0.16448 0.17267 0.17661 0.18134 0.18531 0.19225 0.19399 0.19823 0.20448 0.21162 0.21423 0.21790 0.22226 0.22799 0.22944 0.23870 0.25056 0.25656 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85928 0.94600 0.91852 1.02856 1.24482 1.14082 0.24802 0.46056 0.32793 1.13251 0.85918 0.97178 0.85945 1.24260 1.03546 1.10172 0.39759 0.36271 0.31338 1.15936 0.83100 0.82960 0.78980 0.91862 0.96538 1.15835 0.12152 0.18695 0.38387 1.15903 0.83140 0.81208 0.75655 0.96446 1.17395 1.01613 0.20778 0.49820 0.26560 1.17442 0.81418 0.73454 0.53504 0.84222 0.83394 0.89198 0.02677 0.04238 0.08808 1.17432 0.81419 0.73314 0.63381 0.80377 0.89500 0.93664 0.03970 0.12265 0.24991 1.17430 0.81423 0.72426 0.62474 0.87548 0.90820 0.87105 0.14945 0.17937 0.08497 1.17450 0.81396 0.74912 0.55050 0.66365 0.92917 0.93165 0.00516 0.11532 0.03122 1.17427 0.81429 0.72789 0.68046 0.91355 0.90803 0.88133 0.22871 0.20961 0.15417 1.17422 0.81431 0.72587 0.69171 0.93694 0.92494 0.85944 0.21843 0.22655 0.13701 1.17425 0.81437 0.72421 0.69031 0.91652 0.91093 0.87443 0.22861 0.20992 0.14758 1.17461 0.81385 0.80322 0.23533 0.90376 0.75695 0.78856 0.07346 0.16565 0.11291 1.17428 0.81395 0.74669 0.47046 0.87918 0.84501 0.90727 -0.05395 0.16396 -0.17032 1.17442 0.81401 0.75587 0.55415 0.91548 0.76957 0.91548 0.06535 0.21378 0.15891 1.17441 0.81398 0.75532 0.56286 0.92239 0.76328 0.91501 0.06157 0.19554 0.16496 1.17431 0.81415 0.74365 0.54002 0.91886 0.82705 0.89089 0.14674 0.23075 0.12088 1.17431 0.81415 0.74377 0.53338 0.91151 0.83357 0.89103 0.12241 0.25654 0.12033 1.17447 0.81411 0.77289 0.30798 0.82692 0.79037 0.92874 -0.05479 0.11454 -0.17497 0.51505 0.30893 0.51634 0.28040 0.51341 0.24720 0.50707 0.23982 0.51373 0.29143 0.51135 0.27764 0.51260 0.26445 0.51030 0.28720 0.50897 0.27105 0.51283 0.27561 0.51036 0.26685 0.50922 0.27810 0.50449 0.25506 0.51285 0.28194 0.51010 0.27463 0.51053 0.26889 0.51098 0.22394 0.51239 0.22141 0.51477 0.26487 0.51487 0.26622 0.49476 0.19518 0.49473 0.19492 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306927 -0.276395 -0.344449 -0.685189 0.016449 -0.403137 -0.406044 0.035756 -0.692311 -0.709418 -0.691159 0.171692 0.223474 -0.337003 -0.329331 -0.407299 -0.401003 0.499745 0.176020 0.203254 0.239390 0.253107 0.194835 0.211006 0.222948 0.202506 0.219984 0.211560 0.222789 0.212672 0.240449 0.205210 0.215270 0.220585 0.265077 0.266201 0.220360 0.218913 0.310063 0.310348 0.00000 -1.36371271e+00 7.73699195e-01 1.91827253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4662 1.9665 0.4876 4.0149 -63.1849 -111.8134 -107.5797 -5.1385 -1.4228 1.0209 31.0078 -17.6207 -13.3870 -5.1385 -1.4228 1.0209 -331.0160 -26.7300 -13.7027 0.8456 42.1150 -40.0626 -37.9776 -4.5596 1.8230 -16.5181 -7318.3878 -618.1155 -1077.5498 -553.1114 13.0552 -239.9469 -57.2178 2.5093 -41.3193 -1763.3120 -1691.9687 -282.6510 70.2981 -26.0429 -91.9472 0 -805.6009915 4.03E-9 6.468E-6 23.053528,-13.1005927,-9.9529353,-3.820344,-1.0577807,0.7590024 C01 [X(C14H22N2O2)] -1.3637127 0.7736992 0.1918273 @ 0.000004506 -0.000016107 -0.000024900 -0.000001061 0.000004909 -0.000002696 0.000004210 -0.000018447 0.000006231 0.000002181 -0.000001855 -0.000001931 0.000008881 0.000018125 0.000002942 -0.000011753 0.000013391 0.000002474 0.000002571 -0.000002745 -0.000003503 -0.000019944 0.000006014 -0.000006315 -0.000008850 0.000002380 -0.000005492 0.000001486 0.000002187 0.000014434 -0.000001493 0.000001875 -0.000001049 0.000018369 0.000003492 0.000023890 -0.000009630 0.000001709 -0.000000346 0.000005180 -0.000000216 0.000004677 -0.000002848 0.000000278 -0.000005618 0.000001869 0.000002019 0.000001544 0.000003776 -0.000005143 -0.000004830 -0.000003990 -0.000000293 -0.000002535 0.000000281 -0.000005584 0.000005511 0.000002584 -0.000000435 -0.000000680 0.000004986 -0.000008040 0.000006562 0.000003855 0.000007806 -0.000009138 0.000002382 0.000001014 0.000001078 -0.000002766 0.000002270 -0.000000053 -0.000005617 0.000001130 -0.000005337 0.000000143 -0.000005139 0.000005556 0.000000603 0.000000308 0.000006048 -0.000004548 -0.000002692 0.000004560 0.000004211 -0.000003039 0.000000049 -0.000006215 -0.000005355 -0.000006470 0.000000733 -0.000002808 -0.000003459 0.000001069 0.000003094 0.000005369 0.000002581 0.000004834 0.000001900 0.000001432 0.000005475 0.000000746 -0.000000619 0.000003006 -0.000003003 -0.000000274 -0.000003790 -0.000000533 0.000001224 0.000001087 -0.000002365 -0.000000208 -0.000002261 -0.000000688 0.000000327 -0.000001184 -0.000001844 0.000000376 -0.000001271 -0.000000791 228.16199999999986 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052980 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22852.inp" -scrdir="/scratch/" chk=000052980-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 000052980 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000203 0.000049 0.074830 0.023255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.455045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.0840328016 224 520 224 68 68 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 0 228.16199999999986 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340618 0.000000 3.767432 4.226838 0.000000 6.418476 6.510894 9.921756 0.000000 4.985905 5.426693 1.489169 10.872255 0.000000 2.469559 3.307122 1.478799 8.501903 2.521230 0.000000 6.223343 6.321243 2.481224 12.174201 1.549947 3.828253 0.000000 1.499127 2.768185 2.471480 7.903572 3.836562 1.545992 4.945025 0.000000 5.460168 6.438495 2.490913 11.325508 1.544877 3.184736 2.541653 4.377199 0.000000 2.425833 4.163067 3.113383 8.610331 4.356512 2.571460 5.412852 1.526853 4.446452 0.000000 6.542527 6.067075 3.117452 12.183578 2.605572 4.330136 1.545711 5.359807 3.943227 6.128911 0.000000 1.406107 1.261666 4.425672 5.724102 5.621975 3.202134 6.740406 2.471020 6.369240 3.680982 6.748312 0.000000 2.394348 2.437382 5.795938 4.245049 6.898547 4.460826 8.102335 3.779598 7.530861 4.766625 8.118398 1.479769 0.000000 3.707016 2.898491 6.789915 3.726029 7.851817 5.541678 8.953386 4.961525 8.639301 6.066671 8.754381 2.495231 1.421800 0.000000 2.777840 3.716948 6.410846 3.728482 7.450411 4.984953 8.785846 4.276232 7.815697 4.906340 9.012724 2.545761 1.421794 2.446935 0.000000 4.851370 4.299538 8.099055 2.449464 9.113171 6.788891 10.271171 6.213717 9.816737 7.203218 10.096501 3.793003 2.457168 1.401603 2.827469 0.000000 4.180624 4.891293 7.782742 2.449493 8.768320 6.340439 10.125216 5.678844 9.096998 6.252447 10.322880 3.826048 2.455570 2.823472 1.402805 2.459040 0.000000 5.060531 5.145733 8.557073 1.390821 9.544453 7.151833 10.825294 6.535448 10.042485 7.302426 10.836267 4.333357 2.854228 2.454840 2.457755 1.428816 1.428665 0.000000 5.099837 5.339460 2.159654 10.533076 1.121067 2.703992 2.169241 4.201133 2.173494 4.974225 2.772995 5.555613 6.722949 7.567505 7.310679 8.777877 8.556619 9.242815 0.000000 2.785065 4.127784 2.115956 8.543964 2.682148 1.104994 4.178973 2.169436 2.809730 2.718883 4.949533 3.743554 4.774588 5.960679 5.007747 7.085357 6.300726 7.251214 2.804487 0.000000 2.590363 2.793088 2.173358 7.998334 2.947865 1.114431 4.180742 2.177146 3.848495 3.499350 4.364742 2.846766 4.027581 4.920984 4.733794 6.168724 6.019715 6.660001 2.716762 1.789710 0.000000 4.029332 3.942656 1.029447 10.068229 2.090738 2.071817 2.527812 2.740939 3.363674 3.575817 2.660013 4.422492 5.865412 6.709836 6.672821 8.074609 8.044091 8.686626 2.622329 2.973901 2.442934 0.000000 7.111831 7.296347 3.419600 12.952597 2.164693 4.659606 1.107249 5.884208 2.663129 6.278562 2.173567 7.665193 8.975015 9.832537 9.595138 11.115497 10.905510 11.628374 2.534230 4.819667 4.976838 3.600688 0.000000 6.380821 6.610800 2.664656 12.574092 2.168187 4.127945 1.108680 4.974141 2.814581 5.187470 2.190152 7.006875 8.419820 9.337476 9.068939 10.680092 10.445505 11.205423 3.079464 4.504687 4.692391 2.669633 1.779078 0.000000 2.112774 2.383422 2.661507 8.193338 4.132434 2.175149 4.960654 1.107377 4.942353 2.192237 5.110677 2.548181 3.981173 4.955570 4.747187 6.289822 6.126331 6.808888 4.531697 3.078686 2.568080 2.499773 5.998641 4.921237 0.000000 6.441269 7.337437 3.452194 12.083039 2.193261 4.140073 2.811748 5.429412 1.106148 5.537463 4.197363 7.293261 8.404762 9.467892 8.673493 10.612761 9.907328 10.832155 2.481400 3.708188 4.644733 4.230087 2.476470 3.237347 5.987365 0.000000 5.761436 6.852096 2.769613 11.866840 2.184045 3.643153 2.765239 4.536716 1.105009 4.288369 4.262914 6.777073 7.993675 9.160905 8.246451 10.365014 9.562680 10.566389 3.094602 3.353545 4.495676 3.572696 2.940222 2.585304 5.037237 1.798748 0.000000 4.905479 6.184257 2.746842 10.549186 2.208487 2.899539 3.517398 4.038500 1.104783 4.044910 4.793733 5.911687 6.936860 8.112895 7.060613 9.208030 8.291326 9.306896 2.564007 2.176958 3.581972 3.748005 3.712525 3.807075 4.811695 1.784758 1.786652 0.000000 2.730077 4.351115 4.051656 8.486814 5.374002 3.528208 6.320575 2.183935 5.511277 1.103478 6.935399 3.844059 4.805253 6.060453 4.903417 7.140869 6.184286 7.213070 6.007036 3.769608 4.339414 4.337999 7.233048 6.002017 2.498525 6.606925 5.266919 5.134761 0.000000 2.627934 4.740027 3.613370 8.426838 4.618866 2.869469 5.847018 2.176137 4.399982 1.104984 6.718154 4.023533 4.878577 6.265715 4.726321 7.277698 5.996730 7.181724 5.149313 2.576123 3.773976 4.284195 6.587218 5.702160 3.104005 5.423683 4.305039 3.760176 1.792295 0.000000 3.386248 4.824924 2.745326 9.685847 3.882447 2.760604 4.742783 2.150177 3.895739 1.103779 5.584239 4.553007 5.754908 7.008095 5.977112 8.201282 7.335665 8.364385 4.699594 2.937934 3.819341 3.223302 5.584583 4.351615 2.573207 4.988778 3.521955 3.714520 1.800766 1.793910 0.000000 5.976430 5.288162 2.886364 11.605062 2.936203 4.018001 2.219416 4.800176 4.384488 5.656091 1.106459 6.076255 7.483068 8.067985 8.464151 9.440120 9.782982 10.243298 3.190152 4.835339 4.028883 2.112696 3.114056 2.555114 4.360722 4.866723 4.624514 5.111500 6.346902 6.380382 5.182005 0.000000 6.648326 6.032022 3.511983 11.902368 2.852200 4.458382 2.199028 5.645700 4.217761 6.588506 1.106278 6.723214 7.996063 8.533972 8.913855 9.825312 10.159025 10.593536 2.560970 5.021920 4.242852 3.140914 2.554897 3.113734 5.468897 4.336850 4.779232 4.953623 7.444841 7.091471 6.184065 1.785166 0.000000 7.579557 7.025586 4.112737 13.232162 3.555001 5.395676 2.196780 6.350938 4.726895 7.035083 1.105363 7.768666 9.154808 9.750154 10.079355 11.101719 11.393886 11.883120 3.776212 6.006891 5.461702 3.614549 2.491158 2.551817 6.027517 4.850487 4.911608 5.674872 7.792984 7.662482 6.399826 1.776603 1.787480 0.000000 4.050349 2.558385 6.668125 4.620903 7.725503 5.573145 8.682629 5.069824 8.682616 6.317724 8.304689 2.670558 2.167326 1.095271 3.431862 2.175502 3.918542 3.453165 7.420216 6.158921 4.861002 6.431994 9.587217 9.085574 4.855640 9.498214 9.212103 8.283277 6.336273 6.673553 7.158070 7.561758 8.063327 9.245849 0.000000 2.411658 4.023769 5.979714 4.617011 6.998489 4.561446 8.385740 3.821874 7.181992 4.183673 8.790570 2.763550 2.172625 3.434552 1.093638 3.921036 2.171113 3.451276 6.960508 4.421923 4.531339 6.375140 9.162932 8.602674 4.484227 8.056076 7.542212 6.365109 4.220587 3.835045 5.262346 8.303090 8.770206 9.861106 4.327501 0.000000 5.829245 4.960597 8.911258 2.689794 9.901955 7.657644 10.990668 7.127691 10.694365 8.184407 10.690740 4.664947 3.449870 2.170241 3.924259 1.096790 3.454174 2.189154 9.514372 8.016185 6.959422 8.805281 11.835854 11.433489 7.104719 11.465365 11.271335 10.131749 8.108838 8.315833 9.154454 10.010604 10.367320 11.660571 2.511488 5.017822 0.000000 4.821070 5.853659 8.397446 2.688575 9.334319 6.943280 10.748825 6.287550 9.499516 6.656160 11.068667 4.713424 3.448456 3.920360 2.170495 3.453758 1.096889 2.188246 9.150825 6.755803 6.724927 8.756670 11.485171 11.043475 6.847663 10.285753 9.934876 8.614676 6.569274 6.245144 7.743607 10.579529 10.923991 12.151304 5.015422 2.504124 4.362200 0.000000 6.830652 7.214608 10.386901 1.016047 11.311992 8.938096 12.671477 8.329695 11.640376 8.897747 12.786133 6.313682 4.845799 4.551943 4.058785 3.374534 2.664680 2.102033 10.996903 8.871518 8.512144 10.615156 13.420755 13.051055 8.715674 12.385352 12.160110 10.799255 8.761599 8.604373 9.987820 12.245171 12.523988 13.852909 5.515008 4.777636 3.703151 2.469885 0.000000 7.137626 6.941563 10.556448 1.016064 11.503160 9.168166 12.753986 8.595608 12.047434 9.393129 12.656769 6.298933 4.845805 4.056529 4.554451 2.663957 3.374310 2.101699 11.119434 9.281338 8.586969 10.630997 13.541883 13.184448 8.797231 12.792623 12.617203 11.313260 9.262451 9.278115 10.453765 12.052252 12.333252 13.683112 4.783026 5.511859 2.470501 3.701917 1.743823 0.000000 C14H22N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:11,9,10,7,14,15,16,17,6,5,8,13,18,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s6;s5;s8;s7;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0009283 0.1330373 0.1267840 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= 11628 NPrTT= 58414 LenC2= 9670 LenP2D= 30380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.186747483367 -805.328178578661 -0.141431095294 -805.414189146948 -0.086010568287 -804.626827512822 0.787361634126 -805.527570565137 -0.900743052315 -805.586296242518 -0.058725677381 -805.600299900547 -0.014003658029 -805.600834384706 -0.000534484159 -805.600910940120 -0.000076555414 -805.600919629102 -0.000008688982 -805.600951804518 -0.000032175416 -805.600951007149 0.000000797369 -805.600952204497 -0.000001197348 -805.600952201885 0.000000002613 -805.600952260629 -0.000000058744 -805.600952264624 -0.000000003995 -805.600952264696 -0.000000000072 -805.600952264726 -0.000000000030 -805.600952265 18 8.014913777458e+02 -4.411682052579e+03 1.537505689767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239526. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.52D+02 1.93D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.72D+02 2.55D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.90D-01 1.19D-01. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.47D-04 2.46D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.28D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.63D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 6.47D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.303 1.881 166.569 -24.410 9.613 119.564 443.302 -9.809 317.539 -68.021 34.252 201.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585.800S 2017-05-18T03:05:28.000+02:00 -18.78385 -18.73747 -14.02110 -13.97091 -10.00845 -9.96189 -9.94551 -9.91990 -9.90953 -9.90749 -9.90682 -9.90653 -9.90487 -9.90471 -9.88787 -9.88190 -9.87436 -9.87314 -0.98284 -0.90636 -0.85268 -0.81568 -0.76790 -0.71487 -0.68843 -0.67813 -0.66888 -0.64570 -0.59940 -0.58292 -0.56159 -0.55637 -0.53179 -0.50648 -0.48747 -0.48253 -0.47960 -0.45555 -0.42775 -0.42000 -0.40315 -0.39563 -0.38991 -0.37843 -0.37727 -0.37453 -0.37078 -0.36457 -0.35454 -0.34533 -0.34197 -0.33468 -0.33022 -0.32414 -0.31600 -0.30963 -0.30347 -0.30016 -0.28816 -0.28712 -0.27837 -0.27065 -0.27004 -0.23699 -0.22679 -0.21028 -0.18274 -0.16200 -0.06262 -0.03625 0.02469 0.04915 0.06029 0.08150 0.09370 0.09654 0.09921 0.10390 0.11356 0.11813 0.12246 0.12586 0.13395 0.14477 0.14665 0.15139 0.15509 0.16000 0.16100 0.16449 0.17267 0.17662 0.18135 0.18532 0.19226 0.19400 0.19822 0.20448 0.21163 0.21423 0.21791 0.22227 0.22799 0.22945 0.23871 0.25057 0.25657 0.26543 0.26710 0.27299 0.28375 0.29153 0.30221 0.30603 0.30846 0.31527 0.32372 0.33171 0.33324 0.34224 0.35040 0.35574 0.35963 0.36424 0.37301 0.37635 0.38192 0.38612 0.39339 0.39609 0.40615 0.41269 0.41423 0.42251 0.43147 0.43426 0.44113 0.44219 0.44863 0.46442 0.47665 0.48038 0.48177 0.49633 0.50556 0.51497 0.53065 0.54746 0.55311 0.57099 0.62036 0.62995 0.63525 0.65453 0.66142 0.69308 0.71985 0.74616 0.76004 0.76295 0.78598 0.80394 0.82169 0.84634 0.86720 0.88143 0.89574 0.90060 0.91577 0.92762 0.93566 0.95032 0.95860 0.97460 0.98766 0.99571 1.00227 1.01635 1.02911 1.04463 1.05527 1.06139 1.07058 1.08422 1.09468 1.11183 1.12629 1.13470 1.14428 1.16076 1.18049 1.19627 1.20700 1.21424 1.25155 1.28760 1.29978 1.31552 1.34358 1.36887 1.38365 1.40985 1.47247 1.54035 1.72061 1.79918 22.27950 22.48565 22.49176 22.52381 22.57495 22.58610 22.60744 22.64007 22.65528 22.66442 22.66787 22.67566 22.71713 22.78121 31.48031 31.53178 41.54981 41.58277 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306916 -0.276408 -0.344535 -0.685225 0.016482 -0.402918 -0.405997 0.035642 -0.692265 -0.709398 -0.691293 0.171755 0.223571 -0.336901 -0.329487 -0.407335 -0.401019 0.499817 0.176013 0.203189 0.239375 0.253123 0.194845 0.210975 0.222973 0.202495 0.219981 0.211518 0.222794 0.212669 0.240418 0.205237 0.215299 0.220605 0.265006 0.266228 0.220353 0.218936 0.310060 0.310342 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 O O N N C C C C C C C C C C C C C C -0.306916 -0.276408 -0.091412 -0.064823 0.192494 0.039645 -0.000178 0.258615 -0.058271 -0.033517 -0.050153 0.171755 0.223571 -0.071895 -0.063260 -0.186982 -0.182083 0.499817 0.00000 1.32343072e+00 -3.49989415e-01 -7.87832575e-01 2.73303103e+02 1.88121734e+00 1.66568555e+02 -2.44102442e+01 9.61319096e+00 1.19563548e+02 -9.2076 -4.5738 -0.0001 0.0006 0.0009 3.3632 17.6978 21.1408 22.8202 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 17.6417 20.9732 22.7123 44.8747 79.3872 80.0857 90.7310 101.8183 115.3259 149.2771 187.8270 204.0358 221.4512 226.3320 250.0102 277.1711 282.7002 297.7410 359.5653 364.8084 378.8562 400.2153 406.9067 410.3790 415.4856 433.4973 474.3425 487.6070 508.5968 535.9385 609.3511 634.1188 672.4593 676.4800 754.6408 765.2808 775.9686 812.8035 822.1428 825.0426 837.9619 843.5095 893.7085 916.3034 931.2692 962.2875 974.4378 983.6412 996.8166 1006.1211 1017.4201 1035.6706 1046.5510 1056.5930 1085.9667 1107.9519 1130.0754 1135.5718 1152.1235 1175.3179 1179.9647 1183.2878 1232.8265 1251.1812 1261.1145 1295.7444 1306.1449 1308.9644 1324.3190 1330.9467 1344.0233 1349.8172 1371.9851 1382.3069 1385.1637 1391.6098 1395.0460 1447.1888 1453.4861 1454.3876 1464.1299 1467.3280 1472.9069 1476.8609 1479.8075 1486.6579 1491.7129 1516.3918 1569.3931 1606.0566 1631.7078 1645.7689 2842.4200 2913.6597 2975.4043 2977.8044 2981.6213 2990.3239 3011.5442 3033.2202 3043.2315 3068.2838 3073.6832 3075.0330 3083.3202 3090.7521 3101.5276 3123.3486 3126.2008 3158.4221 3175.0993 3436.1489 3561.0870 3701.0731 3.0530 5.1789 3.8982 3.2908 4.4812 2.9473 2.2377 3.1187 4.0162 2.6979 2.5396 1.1586 1.2730 1.2839 3.7058 2.5585 4.6829 3.3822 3.7042 3.4451 2.7502 3.2536 1.2205 1.1680 2.2418 2.6291 3.0777 2.5247 2.8751 3.6199 6.2725 6.8804 1.4416 4.0217 4.4730 1.3376 5.8988 2.1416 3.1066 1.2642 3.5348 1.8529 1.9940 2.4293 1.4008 1.1968 1.3600 1.3490 3.2927 1.4188 1.4817 2.6534 2.8963 2.8093 2.3065 2.1405 1.2154 2.2329 2.0720 2.3329 1.1678 2.0261 1.2669 2.5097 1.2239 1.2239 1.3383 1.2971 2.4174 1.6188 1.4020 1.5104 1.3718 1.2262 1.2818 4.7857 1.2180 4.2233 1.1687 1.0739 1.0579 1.0678 1.0569 1.0606 1.0635 1.0693 1.0718 3.2040 7.3539 9.8371 3.2500 1.4332 1.0816 1.0694 1.0362 1.0442 1.0510 1.0356 1.0847 1.1003 1.0914 1.0995 1.0995 1.0988 1.1001 1.0994 1.1000 1.0894 1.0892 1.0954 1.0946 1.0732 1.0450 1.1040 0.0006 0.0013 0.0012 0.0039 0.0166 0.0111 0.0109 0.0190 0.0315 0.0354 0.0528 0.0284 0.0368 0.0387 0.1365 0.1158 0.2205 0.1767 0.2822 0.2701 0.2326 0.3070 0.1191 0.1159 0.2280 0.2911 0.4080 0.3537 0.4382 0.6126 1.3722 1.6301 0.3841 1.0843 1.5008 0.4616 2.0927 0.8336 1.2372 0.5070 1.4624 0.7767 0.9383 1.2017 0.7158 0.6529 0.7608 0.7690 1.9276 0.8462 0.9037 1.6768 1.8690 1.8478 1.6026 1.5481 0.9145 1.6965 1.6204 1.8987 0.9580 1.6714 1.1345 2.3148 1.1469 1.2107 1.3452 1.3094 2.4980 1.6896 1.4922 1.6214 1.5214 1.3804 1.4491 5.4605 1.3966 5.2114 1.4547 1.3383 1.3361 1.3546 1.3509 1.3629 1.3721 1.3924 1.4051 4.3407 10.6717 14.9499 5.0982 2.2871 5.1486 5.3489 5.4048 5.4557 5.5053 5.4559 5.7962 5.9642 5.9552 6.0984 6.1201 6.1217 6.1617 6.1877 6.2343 6.2618 6.2717 6.4379 6.5015 7.4658 7.8079 8.9100 0.2436 2.4848 0.6602 0.7681 0.1069 2.1715 0.5259 1.2283 0.8853 2.5060 1.4381 0.4403 0.4925 0.0999 3.6451 2.9132 6.1604 1.4763 5.6871 4.2556 12.9417 1.2996 262.6930 47.3411 0.7808 5.5762 2.5360 17.7254 2.0958 3.3700 10.5921 1.7720 64.0851 24.7452 12.0837 12.2965 15.2722 1.5160 1.8098 0.5621 12.0823 70.5937 0.9005 6.2341 1.2653 14.0065 0.2185 0.1141 44.8190 16.3982 14.0358 2.8414 407.7365 83.0735 58.8204 2.7129 14.9940 68.6715 12.5170 33.6209 164.8139 5.7668 0.9016 322.2576 5.5142 4.5548 6.4724 4.2539 61.8822 122.4386 0.6854 13.7088 11.0835 27.6334 14.6608 11.7486 19.3915 6.8536 32.3462 3.6026 17.1695 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