Gaussian 09 GINC-KIMIK2102 CBGUSER 000118586 EM64L-G09RevD.01 28-Aug-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 272.16819999999984 0 1 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16646.inp" -scrdir="/scratch/" chk=000118586.chk nprocshared=8 mem=21GB #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 000118586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 17 18 18 19 19 21 21 21 9 21 13 30 14 31 12 20 35 8 10 11 12 13 16 9 22 14 15 23 17 24 15 18 17 25 19 26 27 20 28 20 29 32 33 34 1.3622 1.4261 1.3629 0.9707 1.3622 0.9726 1.2261 1.3611 0.9726 1.3949 1.4544 1.395 1.4828 1.3815 1.3823 1.3949 1.0866 1.395 1.3521 1.0879 1.3948 1.0874 1.4894 1.3949 1.3949 1.0839 1.3948 1.0863 1.0867 1.3949 1.0873 1.3949 1.0867 1.0945 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 14 20 8 8 10 12 12 13 6 6 9 1 1 8 6 6 15 6 6 17 4 4 7 2 2 7 3 3 9 10 10 12 7 7 19 11 11 14 13 13 20 16 16 20 5 5 18 1 1 1 32 32 33 1 2 3 5 6 6 6 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 21 30 31 35 10 11 11 13 16 16 9 22 22 8 14 14 15 23 23 17 24 24 7 15 15 7 18 18 9 17 17 12 25 25 19 26 26 14 27 27 20 28 28 20 29 29 18 19 19 32 33 34 33 34 34 117.0304 110.4865 109.0127 108.9226 120.0172 119.9997 119.9831 119.9587 118.1336 121.9073 119.9969 122.1662 117.8248 119.4695 120.5334 119.9971 125.1991 115.3679 119.4267 120.0057 121.0495 118.9448 119.7192 122.6118 117.654 121.8324 119.1155 119.052 120.55 119.4446 120.0053 120.3328 123.1648 116.4867 119.0369 121.383 119.5801 119.9953 119.2422 120.7625 119.9965 119.6601 120.3434 120.0038 119.6644 120.3318 119.9856 120.0108 120.0035 110.6403 110.4946 108.2637 110.0785 108.6524 108.6478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 30 30 31 31 35 35 10 10 11 11 8 8 11 11 8 8 10 10 13 13 16 16 12 12 16 16 12 12 13 13 6 6 22 22 1 1 8 8 6 6 23 23 6 6 24 24 4 4 7 7 2 2 7 7 3 3 9 9 7 7 26 26 13 13 28 28 16 16 29 29 1 1 1 1 1 2 2 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 9 9 21 21 21 13 13 14 14 20 20 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 8 14 32 33 34 7 18 9 17 18 19 9 22 9 22 15 23 15 23 17 24 17 24 4 15 4 15 2 18 2 18 19 26 19 26 1 14 1 14 3 17 3 17 12 25 12 25 14 27 14 27 10 25 10 25 20 28 20 28 11 27 11 27 20 29 20 29 5 19 5 19 5 18 5 18 89.954 -89.9991 60.5858 -61.5844 179.5461 1.7193 -178.139 179.923 -0.0167 0.0511 179.9636 -179.9565 -1.2515 0.0058 178.7109 -20.0451 160.8743 159.9926 -19.0881 -0.0065 179.9173 179.9558 -0.1204 -91.1497 90.2202 88.6223 -90.0078 -0.0671 179.7912 -179.8303 0.028 -179.8007 0.1466 -0.0334 179.9139 -179.963 -0.0096 1.2765 -178.7701 0.0276 179.967 -179.9252 0.0142 -179.1777 -0.6723 -0.1315 178.374 0.0111 179.9602 -179.9143 0.0348 -0.0963 -178.6985 178.4913 -0.1109 179.8509 -0.1312 -0.0113 -179.9934 179.9252 -0.0231 -0.0149 -179.9632 0.0221 -179.9876 -179.9262 0.0642 179.9135 0.0009 -0.1046 179.9828 -179.9189 -0.0063 0.0909 -179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9746 LenP2D= 31059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00592 0.00678 0.00923 0.01048 0.01809 0.01902 0.01925 0.02011 0.02053 0.02115 0.02146 0.02155 0.02157 0.02157 0.02159 0.02163 0.02163 0.02172 0.02201 0.02206 0.02208 0.02230 0.02287 0.02333 0.02415 0.02456 0.02745 0.03890 0.10071 0.10790 0.12309 0.14485 0.15462 0.15826 0.15946 0.15963 0.15993 0.16000 0.16003 0.16031 0.16038 0.16092 0.16186 0.16511 0.20542 0.21598 0.21968 0.22258 0.22479 0.22847 0.23648 0.24027 0.24246 0.24621 0.24804 0.25029 0.25188 0.25601 0.25996 0.29287 0.33309 0.33680 0.34211 0.34405 0.34695 0.35081 0.35120 0.35164 0.35201 0.35241 0.35336 0.35453 0.35879 0.37739 0.38685 0.39471 0.41693 0.42328 0.42650 0.43564 0.45046 0.46045 0.46121 0.46390 0.46698 0.47312 0.47845 0.48878 0.50050 0.51730 0.52481 0.52840 0.52911 0.54834 0.56628 0.67333 0.80106 1.10060 RFO step: Lambda=-1.50126263D-08. 1 2 3 0.00125739 0.00000173 0.00000000 0.00000163 0.00000001 0.00000001 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 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 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 2.64765 2.79619 2.58594 2.00196 2.65335 1.87038 2.48007 2.64224 1.87079 2.69231 2.76272 2.69191 2.77758 2.74101 2.70133 2.65764 2.06763 2.70462 2.59532 2.07822 2.65665 2.07006 2.77819 2.67554 2.67264 2.06668 2.63945 2.06711 2.07508 2.65797 2.07058 2.69237 2.06484 2.08088 2.09174 2.07921 2.07029 1.84377 1.93176 1.94000 2.15321 2.05914 2.07083 2.06545 2.16508 2.05265 2.12994 2.11744 2.03581 2.03429 2.17116 2.07492 2.22961 2.03457 2.01900 2.10758 2.08472 2.09087 2.07630 2.08251 2.12437 2.11418 2.06555 2.10346 2.06048 2.13269 2.08985 2.10498 2.11026 2.06795 2.13047 2.09027 2.06244 2.10454 2.09403 2.08450 2.08606 2.06232 2.13481 2.07616 2.12947 2.07756 2.13990 2.02571 2.11758 1.94055 1.92516 1.82478 1.92086 1.93336 1.91723 2.36892 -0.85437 1.13206 -1.00393 -3.06411 -0.00333 3.13781 -3.08675 0.03557 -0.00210 3.13911 -3.13533 0.00406 0.01260 -3.13120 0.03016 -3.11327 -3.11781 0.02195 -0.01640 3.13091 3.13122 -0.00466 0.00335 -3.13767 -3.13525 0.00691 0.00081 -3.14032 3.13961 -0.00152 3.13934 -0.00046 0.00072 -3.13908 3.07412 0.00951 -0.06536 -3.12998 0.03654 -3.08628 3.09467 -0.02815 -3.14041 0.00349 0.00301 -3.13628 -0.00206 -3.12716 3.13379 0.00869 0.01488 -3.12896 -3.12729 0.01205 -3.13955 0.00042 0.00160 3.14157 -3.09732 0.02787 0.02469 -3.13330 0.00001 -3.14053 3.13984 -0.00070 3.14035 -0.00084 0.00045 -3.14074 -3.14118 0.00004 -0.00061 3.14061 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00001 -0.00008 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00010 -0.00007 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00010 0.00005 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00001 0.00004 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00007 0.00002 0.00005 -0.00003 -0.00002 -0.00032 -0.00042 -0.00165 -0.00170 -0.00165 0.00015 0.00012 0.00013 0.00012 0.00010 0.00004 -0.00011 -0.00022 -0.00005 -0.00016 -0.00073 -0.00060 -0.00079 -0.00066 0.00005 0.00003 0.00011 0.00009 0.00047 0.00048 0.00026 0.00027 -0.00037 -0.00034 -0.00018 -0.00015 0.00031 0.00042 0.00011 0.00021 -0.00010 0.00000 0.00001 0.00011 0.00015 0.00015 0.00004 0.00005 0.00006 -0.00011 -0.00007 -0.00024 0.00000 -0.00003 0.00001 -0.00001 0.00033 0.00050 0.00032 0.00049 0.00010 0.00005 0.00007 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00010 -0.00011 -0.00002 0.00005 0.00003 0.00010 -0.00003 -0.00009 -0.00002 -0.00008 0.00001 0.00004 -0.00002 -0.00007 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00007 0.00000 0.00000 -0.00051 -0.00050 -0.00068 -0.00072 -0.00069 0.00007 0.00006 -0.00007 -0.00014 -0.00003 0.00004 -0.00002 -0.00004 -0.00008 -0.00010 -0.00029 -0.00036 -0.00023 -0.00030 0.00011 0.00002 0.00005 -0.00003 -0.00004 0.00005 -0.00017 -0.00008 -0.00010 -0.00009 0.00002 0.00003 0.00011 0.00008 -0.00001 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0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00013 0.00002 0.00012 -0.00003 -0.00002 -0.00083 -0.00092 -0.00234 -0.00242 -0.00235 0.00022 0.00018 0.00006 -0.00002 0.00007 0.00007 -0.00013 -0.00026 -0.00013 -0.00027 -0.00102 -0.00096 -0.00101 -0.00095 0.00016 0.00006 0.00016 0.00005 0.00043 0.00053 0.00009 0.00020 -0.00047 -0.00043 -0.00016 -0.00012 0.00042 0.00050 0.00009 0.00017 -0.00007 0.00003 0.00006 0.00016 0.00007 0.00014 -0.00003 0.00005 -0.00005 -0.00014 -0.00011 -0.00020 -0.00009 -0.00009 0.00002 0.00002 0.00025 0.00033 0.00015 0.00023 0.00010 0.00009 0.00006 0.00005 0.00006 0.00006 -0.00002 -0.00002 0.00000 -0.00005 -0.00009 -0.00013 0.00003 0.00003 0.00005 0.00004 -0.00006 -0.00006 -0.00002 -0.00002 2.64767 2.79623 2.58601 2.00189 2.65333 1.87037 2.47996 2.64228 1.87079 2.69231 2.76272 2.69191 2.77763 2.74093 2.70133 2.65765 2.06763 2.70462 2.59531 2.07822 2.65665 2.07006 2.77821 2.67556 2.67265 2.06669 2.63945 2.06711 2.07508 2.65796 2.07057 2.69236 2.06484 2.08088 2.09175 2.07920 2.07017 1.84373 1.93178 1.93998 2.15321 2.05914 2.07082 2.06547 2.16505 2.05267 2.12994 2.11745 2.03579 2.03435 2.17110 2.07491 2.22964 2.03457 2.01897 2.10758 2.08472 2.09087 2.07627 2.08261 2.12431 2.11423 2.06547 2.10348 2.06046 2.13270 2.08986 2.10498 2.11033 2.06788 2.13045 2.09026 2.06247 2.10453 2.09404 2.08450 2.08602 2.06231 2.13485 2.07615 2.12950 2.07753 2.13991 2.02569 2.11759 1.94058 1.92503 1.82480 1.92098 1.93333 1.91721 2.36809 -0.85529 1.12972 -1.00634 -3.06645 -0.00312 3.13798 -3.08669 0.03555 -0.00203 3.13919 -3.13546 0.00380 0.01247 -3.13147 0.02914 -3.11423 -3.11882 0.02099 -0.01624 3.13097 3.13137 -0.00460 0.00377 -3.13714 -3.13516 0.00711 0.00035 -3.14074 3.13945 -0.00164 3.13976 0.00004 0.00081 -3.13891 3.07406 0.00954 -0.06530 -3.12982 0.03660 -3.08613 3.09464 -0.02810 -3.14046 0.00335 0.00290 -3.13648 -0.00215 -3.12725 3.13380 0.00870 0.01513 -3.12863 -3.12714 0.01228 -3.13945 0.00051 0.00165 -3.14157 -3.09725 0.02794 0.02468 -3.13332 0.00001 -3.14058 3.13975 -0.00083 3.14038 -0.00081 0.00050 -3.14070 -3.14124 -0.00002 -0.00063 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.007241 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.432949e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 17 18 18 19 19 21 21 21 9 21 13 30 14 31 12 20 35 8 10 11 12 13 16 9 22 14 15 23 17 24 15 18 17 25 19 26 27 20 28 20 29 32 33 34 1.4011 1.4797 1.3684 1.0594 1.4041 0.9898 1.3124 1.3982 0.99 1.4247 1.462 1.4245 1.4698 1.4505 1.4295 1.4064 1.0941 1.4312 1.3734 1.0997 1.4058 1.0954 1.4702 1.4158 1.4143 1.0936 1.3967 1.0939 1.0981 1.4065 1.0957 1.4247 1.0927 1.1012 1.1069 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 14 20 8 8 10 12 12 13 6 6 9 1 1 8 6 6 15 6 6 17 4 4 7 2 2 7 3 3 9 10 10 12 7 7 19 11 11 14 13 13 20 16 16 20 5 5 18 1 1 1 32 32 33 1 2 3 5 6 6 6 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 21 30 31 35 10 11 11 13 16 16 9 22 22 8 14 14 15 23 23 17 24 24 7 15 15 7 18 18 9 17 17 12 25 25 19 26 26 14 27 27 20 28 28 20 29 29 18 19 19 32 33 34 33 34 34 118.6187 105.6404 110.682 111.1536 123.3697 117.9798 118.6496 118.3418 124.0501 117.6079 122.0364 121.3204 116.6431 116.5563 124.3983 118.8842 127.7475 116.5724 115.68 120.7555 119.4454 119.7982 118.9632 119.3192 121.7175 121.1335 118.3471 120.5194 118.0568 122.1944 119.7397 120.6062 120.9087 118.4849 122.0671 119.7634 118.1694 120.5811 119.9789 119.4333 119.5222 118.1621 122.3157 118.9552 122.0094 119.0354 122.6071 116.0647 121.3282 111.1854 110.3034 104.5522 110.0569 110.7733 109.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 30 30 31 31 35 35 10 10 11 11 8 8 11 11 8 8 10 10 13 13 16 16 12 12 16 16 12 12 13 13 6 6 22 22 1 1 8 8 6 6 23 23 6 6 24 24 4 4 7 7 2 2 7 7 3 3 9 9 7 7 26 26 13 13 28 28 16 16 29 1 1 1 1 1 2 2 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 9 9 21 21 21 13 13 14 14 20 20 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 8 14 32 33 34 7 18 9 17 18 19 9 22 9 22 15 23 15 23 17 24 17 24 4 15 4 15 2 18 2 18 19 26 19 26 1 14 1 14 3 17 3 17 12 25 12 25 14 27 14 27 10 25 10 25 20 28 20 28 11 27 11 27 20 29 20 29 5 19 5 19 5 18 5 135.7291 -48.9518 64.8621 -57.5208 -175.5605 -0.191 179.7831 -176.858 2.0381 -0.1203 179.858 -179.6411 0.2327 0.7217 -179.4045 1.7279 -178.3775 -178.6372 1.2574 -0.9399 179.388 179.4054 -0.2667 0.1918 -179.7753 -179.6368 0.3962 0.0466 -179.9269 179.8863 -0.0872 179.8708 -0.0265 0.0411 -179.8562 176.1343 0.5448 -3.7451 -179.3346 2.0935 -176.8307 177.3113 -1.6128 -179.9321 0.2 0.1725 -179.6954 -0.1183 -179.1733 179.5527 0.4977 0.8526 -179.2763 -179.1804 0.6906 -179.8828 0.0243 0.0914 -180.0015 -177.4631 1.597 1.4149 -179.525 0.0006 -179.9393 179.8995 -0.0404 179.9288 -0.0483 0.0258 -179.9513 -179.9764 0.0021 -0.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.499074 0.000000 2.779442 9.334182 0.000000 7.483214 3.398977 8.440857 0.000000 10.161567 4.764378 12.299591 6.303184 0.000000 3.655545 5.637473 4.151906 4.289867 8.827529 0.000000 7.329890 2.398354 8.951949 2.346193 4.124338 5.034877 0.000000 2.381424 5.739637 3.664004 5.157751 8.747552 1.394936 5.346188 0.000000 1.362249 7.043437 2.394428 6.515957 9.960944 2.416046 6.713507 1.394917 0.000000 4.849349 4.536176 5.606288 2.836219 7.774241 1.454388 3.785998 2.467980 3.746979 0.000000 4.152012 6.876482 3.655149 5.104848 10.101053 1.394959 6.213526 2.416116 2.789802 2.467576 0.000000 6.657260 2.843641 7.931955 1.226080 5.607014 3.844382 1.482818 4.439399 5.828636 2.465880 4.910746 0.000000 7.697208 1.362877 9.560786 3.216975 3.658601 5.774574 1.381499 5.897676 7.236221 4.603413 7.034877 2.480573 0.000000 2.394266 8.069322 1.362207 7.079023 11.105166 2.789743 7.637254 2.416076 1.394968 4.244131 2.415893 6.580864 8.276800 0.000000 5.191436 3.526843 6.482941 2.385373 6.437269 2.492073 2.543069 2.960830 4.346433 1.352094 3.712086 1.489414 3.374558 5.143896 0.000000 7.913367 3.667296 9.503159 3.174606 3.658640 5.722757 1.382262 6.022544 7.327547 4.556772 6.830129 2.458115 2.416155 8.221430 3.348484 0.000000 3.663977 7.996980 2.381082 6.474075 11.168299 2.416060 7.422698 2.789934 2.416172 3.746664 1.394787 6.195104 8.189558 1.394911 4.889183 8.004475 0.000000 8.606386 2.377688 10.655579 4.470789 2.386713 7.013907 2.392916 7.004607 8.291372 5.903468 8.307091 3.755944 1.394948 9.410548 4.613174 2.789859 9.417490 0.000000 8.800047 4.152594 10.603709 4.440288 2.386949 6.971124 2.393242 7.109869 8.371001 5.866997 8.134250 3.741011 2.789828 9.361693 4.593964 1.394779 9.256805 2.416063 0.000000 9.119547 3.653306 11.138009 4.966986 1.361141 7.537869 2.763197 7.546366 8.809168 6.439354 8.794598 4.245888 2.416061 9.905822 5.112653 2.415937 9.899380 1.394929 1.394851 0.000000 1.426131 8.117392 3.404155 8.085044 10.130773 4.455988 7.661310 3.218371 2.378105 5.562095 4.964943 7.159513 8.103669 3.232766 5.721631 8.019736 4.466464 8.865747 8.788913 9.186325 0.000000 2.582225 5.033040 4.522908 5.026229 7.900649 2.177276 4.779423 1.086627 2.131095 2.722355 3.414846 4.122329 5.171881 3.385573 2.705015 5.487092 3.875858 6.180823 6.446698 6.753356 3.262873 0.000000 5.751189 4.843007 6.149147 2.524986 8.239578 2.157412 4.128464 3.394713 4.557607 1.087873 2.652007 2.660323 4.975449 4.811380 2.111153 4.915477 4.034878 6.325923 6.278704 6.881130 6.531397 3.760830 0.000000 5.239284 7.131951 4.522425 4.906973 10.378944 2.166334 6.367713 3.408494 3.877044 2.702626 1.087374 4.968203 7.270727 3.394114 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0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.623992 0.000000 2.884686 10.864123 0.000000 7.599760 2.472662 8.513862 0.000000 10.672916 4.850800 12.872652 6.430000 0.000000 3.718250 6.610738 4.256849 4.268355 9.115695 0.000000 7.536136 2.455395 9.197400 2.398131 4.241997 5.111717 0.000000 2.388040 7.407195 3.711901 5.259379 9.177193 1.424712 5.534518 0.000000 1.401079 8.805570 2.431102 6.611714 10.467170 2.476564 6.930891 1.406362 0.000000 4.927457 5.154199 5.718100 2.812351 7.969017 1.461969 3.817363 2.541356 3.830536 0.000000 4.237121 7.482749 3.745760 5.028340 10.414716 1.424499 6.298691 2.441992 2.839850 2.482647 0.000000 6.772252 2.858394 8.081295 1.312398 5.711450 3.868400 1.469833 4.554255 5.956550 2.470532 4.938557 0.000000 8.975125 1.368421 10.537630 2.796896 3.738130 6.364612 1.450482 6.919077 8.323043 4.978056 7.439025 2.507692 0.000000 2.505419 9.463124 1.404091 7.111437 11.609717 2.853836 7.838237 2.443522 1.431223 4.315021 2.449434 6.690371 9.159235 0.000000 5.310992 4.328417 6.667646 2.402776 6.624826 2.545955 2.567850 3.088317 4.492984 1.373387 3.790891 1.470156 3.870324 5.291459 0.000000 7.180779 3.728132 9.222087 3.726204 3.676145 5.461973 1.429481 5.516221 6.836813 4.416344 6.798232 2.560607 2.463544 7.940194 3.043864 0.000000 3.772434 8.865006 2.467340 6.421658 11.571955 2.460438 7.554306 2.812347 2.461072 3.780970 1.405838 6.251021 8.758597 1.414300 4.997690 7.910073 0.000000 9.894335 2.391031 11.678049 4.212701 2.460261 7.594707 2.488834 7.997703 9.383259 6.263735 8.743454 3.812873 1.415837 10.324714 5.054750 2.832324 10.027108 0.000000 8.285788 4.213137 10.489293 4.870547 2.394883 6.840151 2.472719 6.804650 8.077957 5.812726 8.188878 3.838113 2.845024 9.243569 4.440521 1.396737 9.278228 2.468216 0.000000 9.582922 3.675136 11.647283 5.050790 1.398211 7.786468 2.845637 7.938947 9.267062 6.599447 9.059296 4.314398 2.438347 10.352372 5.270287 2.430548 10.246264 1.406537 1.424739 0.000000 1.479680 10.838550 2.914995 8.806180 11.779226 4.862294 8.751684 3.620698 2.477591 6.122665 5.176286 7.999988 10.186400 3.095807 6.548384 8.356517 4.456593 11.082484 9.413016 10.729882 0.000000 2.539403 7.107987 4.563069 5.206912 8.345926 2.201725 5.001985 1.094143 2.134259 2.812222 3.448608 4.272507 6.438259 3.417216 2.837995 4.744652 3.905844 7.386561 5.953509 7.172376 3.800132 0.000000 5.868285 4.869961 6.268291 2.399006 8.320234 2.187514 4.079190 3.495286 4.663792 1.099745 2.650441 2.612894 4.992477 4.884133 2.098727 4.967103 4.054395 6.368990 6.335240 6.924696 7.016059 3.892512 0.000000 5.332266 7.213058 4.632702 4.744471 10.602377 2.182513 6.386832 3.437683 3.935269 2.684199 1.095428 4.944469 7.369808 3.439251 4.056862 7.096461 2.169547 8.736799 8.491631 9.217453 6.249886 4.364066 2.380659 0.000000 4.758046 4.953234 6.549222 3.372406 6.373686 2.838514 2.779584 2.840153 4.202678 2.150653 4.236540 2.211570 4.217366 5.246935 1.093643 2.698090 5.247909 5.188619 4.038259 5.106154 5.995320 2.222982 3.088558 4.731861 0.000000 6.170730 4.632724 8.352125 4.105512 4.536077 4.854666 2.189160 4.681971 5.937061 4.044649 6.252343 2.808326 3.462523 7.123734 2.719156 1.093866 7.243686 3.926015 2.142416 3.415155 7.333493 3.811650 4.800939 6.702013 2.017453 0.000000 4.672495 9.602440 2.712093 7.133022 12.555925 3.454011 8.468951 3.910412 3.454284 4.655413 2.173686 7.110925 9.608310 2.175401 5.943398 8.913019 1.098083 10.916685 10.292916 11.211922 5.173794 5.003814 4.734115 2.498913 6.281327 8.289320 0.000000 10.954018 2.593689 12.659138 4.831888 2.757268 8.516246 3.469167 9.003570 10.398769 7.138489 9.599181 4.667979 2.160906 11.290909 6.000675 3.927788 10.918582 1.095702 3.473054 2.196964 12.144463 8.434756 7.124370 9.504606 6.223099 5.021567 11.767326 0.000000 8.307526 5.304996 10.711034 5.857533 2.586950 7.347185 3.471321 7.107077 8.283851 6.474815 8.741789 4.739478 3.937214 9.540949 5.111579 2.182365 9.728728 3.445062 1.092667 2.175994 9.369893 6.155539 7.116250 9.153265 4.509361 2.492594 10.779592 4.363087 0.000000 8.943899 1.059390 9.992086 1.492327 5.663335 5.738734 2.414156 6.651966 8.029789 4.277238 6.518457 2.227073 1.943335 8.589040 3.641618 3.833079 7.913451 3.247671 4.629114 4.381675 10.155405 6.476343 3.879894 6.192839 4.433629 4.553347 8.610998 3.616159 5.707801 0.000000 3.863748 11.293297 0.989760 8.882825 13.587243 4.714501 9.780755 4.422761 3.267675 6.147681 3.918421 8.581195 11.072090 1.983113 7.220518 9.917539 2.522053 12.269103 11.220893 12.326653 3.857891 5.362621 6.549878 4.631762 7.224008 9.098758 2.340465 13.216714 11.503037 10.373658 0.000000 2.140012 11.537406 2.264001 9.391415 12.733290 5.252457 9.544325 4.166205 2.826643 6.623858 5.283120 8.685567 10.967992 2.933100 7.219954 9.243680 4.307680 11.930136 10.351290 11.645414 1.101154 4.561875 7.424143 6.316006 6.774000 8.241847 4.825798 12.979048 10.353094 10.793866 3.108278 0.000000 2.133385 10.660744 3.330386 8.651163 11.664729 4.855040 8.626892 3.712404 2.764884 6.046327 5.177880 7.873360 10.032967 3.349494 6.464223 8.269276 4.551508 10.933137 9.326120 10.610159 1.106901 3.881481 6.907567 6.204403 5.949497 7.283389 5.263976 11.978530 9.312257 9.980435 4.192876 1.809364 0.000000 2.053820 11.346031 3.874405 9.445952 11.848827 5.682743 9.139461 4.340021 3.339161 6.852015 6.138905 8.534600 10.585433 4.108061 7.108184 8.582110 5.484279 11.374248 9.523871 10.891447 1.100268 4.284641 7.812170 7.226686 6.420567 7.516746 6.223206 12.455865 9.354772 10.734830 4.809201 1.811779 1.806344 0.000000 11.520301 4.834016 13.628823 6.718764 0.989980 9.753989 4.725762 9.921222 11.243571 8.531032 11.004120 6.168629 3.931571 12.335796 7.224213 4.408000 12.213437 2.526989 3.244244 1.983453 12.644021 9.140175 8.775216 11.108809 7.089574 5.352812 13.165389 2.402281 3.562311 5.759473 14.309679 13.581641 12.511282 12.753256 0.000000 0.7051623 0.1029656 0.0902159 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9441 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.549654923492 -992.673594244759 -0.123939321266 -992.801033605296 -0.127439360537 -990.258988096513 2.542045508782 -992.641382530263 -2.382394433750 -992.888100452735 -0.246717922471 -992.901351543824 -0.013251091089 -992.903853287584 -0.002501743760 -992.904108547700 -0.000255260116 -992.904118990140 -0.000010442441 -992.904085048675 0.000033941466 -992.904083463067 0.000001585608 -992.904085631997 -0.000002168930 -992.904085643587 -0.000000011590 -992.904085667571 -0.000000023984 -992.904085670219 -0.000000002648 -992.904085670518 -0.000000000298 -992.904085670532 -0.000000000015 -992.904085670519 0.000000000014 -992.904085671 19 9.898677269157e+02 -5.342444889871e+03 1.848925122158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91309909e+00 3.93923783e-01 -6.36336949e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008156807 0.016748260 0.032544953 0.003525814 0.005684886 0.028347729 -0.014304533 0.026217439 0.004438377 0.004159686 -0.069676289 0.003973265 0.020224809 0.014186676 -0.017592200 0.024978316 -0.006368001 0.002218542 -0.023728041 -0.009767325 -0.007634939 -0.008684993 0.011737621 0.001336111 0.015629877 -0.000683608 -0.003177658 -0.016631921 -0.003841008 -0.001501224 -0.013008338 -0.011774555 -0.001773406 -0.019092043 0.047042664 -0.002458206 0.017482776 0.012168002 -0.006346916 -0.003663588 -0.015792833 -0.005002207 0.022196753 -0.001780849 0.002562341 0.011276368 0.007797453 -0.010551845 0.007597589 -0.013167396 -0.002610277 0.001520315 0.001965800 0.014584037 0.005179688 0.002701078 -0.022563173 -0.015423442 -0.010929916 0.004289203 -0.001808726 0.011726452 -0.011426382 0.003323478 0.002427345 0.001793249 0.006138213 -0.007671732 -0.001941155 0.003366673 -0.004849323 -0.000874977 -0.001080931 0.007829705 -0.000765269 -0.003224942 -0.002588372 -0.003525462 -0.006924572 -0.003523696 -0.001826931 0.001761591 0.001273410 0.007149813 0.004059069 0.002596740 -0.003222500 -0.013804422 -0.011939185 0.003298448 -0.013592003 -0.007951134 -0.003660192 -0.005068564 -0.000579262 -0.007781250 0.007925587 0.000694841 -0.006372467 -0.001215849 0.003070536 0.004418792 0.009067116 0.007015577 0.011653774 0.069676289 0.013360929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.964394191002 -992.964402520153 -0.000008329151 -992.964402506193 0.000000013960 -992.964402536517 -0.000000030324 -992.964402541604 -0.000000005087 -992.964402543748 -0.000000002144 -992.964402543809 -0.000000000061 -992.964402543832 -0.000000000023 -992.964402544 8 9.882980676958e+02 -5.270356911958e+03 1.814049227511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819822 -18.806684 -18.791451 -18.766291 -18.752931 -9.992146 -9.988687 -9.984784 -9.978981 -9.978189 -9.944408 -9.931433 -9.929975 -9.925377 -9.924723 -9.923688 -9.920758 -9.920387 -9.913321 -9.909521 -9.909221 -0.999125 -0.985410 -0.967290 -0.963404 -0.928670 -0.797805 -0.782767 -0.737395 -0.704309 -0.701741 -0.683456 -0.676376 -0.635534 -0.613232 -0.593953 -0.573765 -0.555739 -0.538107 -0.517396 -0.512097 -0.500125 -0.473469 -0.459769 -0.450327 -0.438404 -0.435319 -0.416751 -0.412124 -0.403907 -0.399085 -0.392964 -0.383789 -0.382105 -0.376627 -0.371073 -0.363236 -0.356292 -0.348662 -0.337585 -0.332780 -0.330783 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1.561270 1.708518 1.561442 1.325688 1.575778 1.516213 1.548034 1.597743 1.546578 1.231168 1.432095 1.292189 1.512354 1.203501 1.557822 1.578837 1.386029 1.743203 1.486312 1.649404 1.679062 1.820828 1.526293 1.637709 1.669324 2.170486 1.715823 2.110451 1.545889 1.888279 1.582600 1.726841 1.698218 2.499023 1.784354 1.687549 1.744953 1.572646 1.550768 1.650741 1.779904 1.587941 1.467367 1.818354 1.922509 1.508380 1.511111 1.680221 1.712799 1.365090 1.519382 1.968034 1.429329 1.657205 1.510437 1.644631 1.836774 1.906036 1.418733 1.655093 1.234081 1.641376 2.324565 1.410432 1.878516 1.173621 1.444036 1.479339 1.562192 1.454401 1.280226 1.365710 2.128902 1.326353 1.535343 1.219915 1.726874 1.353982 1.797864 1.452775 1.559367 1.581557 1.506435 1.636320 1.391034 2.247195 1.781338 1.527799 1.927495 2.016360 1.562950 1.811301 1.910751 1.758290 2.164156 1.951505 1.555844 1.864117 2.054558 2.091622 2.056486 2.203749 1.528885 2.189135 2.192859 1.963720 2.297945 1.562876 1.981197 1.881250 1.829929 1.709902 2.206000 1.667060 2.385848 2.478178 2.510553 2.763311 2.669749 2.428641 2.916996 2.799634 2.424866 2.455016 2.612580 2.600225 2.507254 2.671480 2.596297 2.335627 2.435780 2.546350 2.330819 2.422140 2.657575 2.274429 2.498998 2.708639 3.028236 2.823995 2.604893 3.018043 2.644202 2.837445 2.865593 2.887419 2.864880 2.819825 2.768649 2.771002 2.702083 2.787787 2.938499 2.803840 2.748336 2.823701 2.735844 2.839827 2.830804 2.877046 2.726883 2.901664 2.603548 3.049134 2.771826 3.005164 2.759884 2.760169 2.734003 2.830852 2.892246 2.916216 2.928836 5.290306 5.043299 5.079031 5.335020 5.164811 57.412056 57.407292 57.408006 57.408680 57.391738 57.406593 57.405544 57.405184 57.399122 57.397504 57.397478 57.399006 57.394153 57.394334 57.381677 57.387115 105.845885 105.846145 105.841954 105.841902 105.846360 9.882980676958D+02 PT7248.900S 2017-08-28T15:30:08.000+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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267545 -0.393400 -0.384952 -0.166155 -0.411512 0.559988 0.178408 -0.520796 0.227751 -0.272020 -0.426635 -0.091869 0.162853 0.181989 -0.291175 -0.323676 -0.411459 -0.575118 -0.399778 0.353565 -0.530015 0.265563 0.275265 0.250529 0.253156 0.254112 0.227315 0.244932 0.255434 0.372871 0.362613 0.229270 0.214237 0.239849 0.356407 0.00000 -9.99215 -9.98869 -9.98478 -9.97898 -9.97819 -9.94441 -9.93143 -9.92997 -9.92538 -9.92472 -9.92369 -9.92076 -9.92039 -9.91332 -9.90952 -9.90922 -0.99913 -0.98541 -0.96729 -0.96340 -0.92867 -0.79780 -0.78277 -0.73739 -0.70431 -0.70174 -0.68346 -0.67638 -0.63553 -0.61323 -0.59395 -0.57376 -0.55574 -0.53811 -0.51740 -0.51210 -0.50013 -0.47347 -0.45977 -0.45033 -0.43840 -0.43532 -0.41675 -0.41212 -0.40391 -0.39908 -0.39296 -0.38379 -0.38211 -0.37663 -0.37107 -0.36324 -0.35629 -0.34866 -0.33758 -0.33278 -0.33078 -0.32676 -0.31908 -0.31772 -0.30132 -0.29398 -0.27735 -0.26082 -0.25745 -0.21919 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81982 -18.80668 -18.79145 -18.76629 -18.75293 -9.99215 -9.98869 -9.98478 -9.97898 -9.97819 -9.94441 -9.93143 -9.92997 -9.92538 -9.92472 -9.92369 -9.92076 -9.92039 -9.91332 -9.90952 -9.90922 -0.99913 -0.98541 -0.96729 -0.96340 -0.92867 -0.79780 -0.78277 -0.73739 -0.70431 -0.70174 -0.68346 -0.67638 -0.63553 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85942 0.94209 0.90638 1.22354 1.04203 1.16423 0.37844 0.27666 0.36327 1.13231 0.85941 0.94762 0.90169 1.20837 1.02691 1.21642 0.36683 0.26175 0.48321 1.13230 0.85945 0.94716 0.90123 0.98157 1.17983 1.29495 0.22927 0.40082 0.51233 1.13245 0.85930 0.95634 0.90365 1.29695 1.03131 1.06115 0.47725 0.24168 0.41270 1.13231 0.85943 0.95010 0.89791 0.97830 1.17971 1.29571 0.20345 0.40884 0.51656 1.17434 0.81394 0.75478 0.41739 0.91411 0.90120 0.79799 -0.14084 -0.35088 0.16441 1.17423 0.81390 0.73976 0.48681 0.88964 0.90346 0.84836 -0.09635 -0.15772 0.24391 1.17434 0.81393 0.74823 0.58788 0.91961 0.91873 0.78680 0.17377 0.15311 0.22897 1.17440 0.81394 0.76603 0.33448 0.94401 0.76676 0.83545 -0.04728 -0.01062 0.20214 1.17444 0.81385 0.75976 0.57726 0.92283 0.94760 0.71784 -0.01999 0.18543 0.21193 1.17439 0.81402 0.75271 0.55871 0.91164 0.92575 0.77147 0.09995 0.16642 0.23664 1.17458 0.81373 0.78462 0.35181 0.94837 0.82755 0.70704 -0.01600 0.03919 0.17248 1.17449 0.81385 0.77588 0.33780 0.95515 0.79607 0.76426 -0.01416 0.03379 0.17150 1.17443 0.81394 0.77191 0.33489 0.76738 0.93357 0.83120 -0.00503 0.00431 0.19433 1.17432 0.81391 0.74745 0.55101 0.90785 0.92581 0.79917 0.02061 0.11435 0.25566 1.17439 0.81398 0.75348 0.55900 0.94544 0.90707 0.75309 0.11520 0.06183 0.22794 1.17431 0.81409 0.74259 0.55287 0.93553 0.88906 0.81430 0.14499 0.05181 0.25590 1.17423 0.81411 0.73698 0.56216 0.92163 0.89689 0.84770 0.22101 0.09651 0.27299 1.17430 0.81412 0.74408 0.55284 0.89364 0.93245 0.81550 0.05379 0.17677 0.24891 1.17452 0.81398 0.78133 0.31631 0.81282 0.90850 0.79020 -0.04969 -0.06493 0.17869 1.17437 0.81432 0.74908 0.69096 0.86291 0.95287 0.81177 0.14343 0.19855 0.12133 0.51231 0.23395 0.50914 0.21206 0.51437 0.24268 0.51837 0.26502 0.51813 0.25909 0.51239 0.26639 0.50771 0.24129 0.51066 0.23412 0.43008 0.18501 0.48079 0.15224 0.50935 0.22717 0.51256 0.27339 0.51384 0.25222 0.48248 0.15474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288372 -0.404521 -0.438903 -0.372784 -0.422323 0.553551 0.154013 -0.505370 0.220701 -0.290938 -0.411698 0.196634 0.191375 0.179078 -0.310124 -0.311432 -0.375447 -0.544215 -0.406396 0.338285 -0.519576 0.253750 0.278799 0.242947 0.216606 0.222781 0.221221 0.250996 0.255213 0.384914 0.366978 0.263489 0.214052 0.233941 0.362777 0.00000 -1.85279366e+00 3.63477441e-01 -5.74277806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7093 0.9239 -1.4597 5.0162 -75.1880 -128.4242 -124.7962 12.9128 2.7537 -3.9087 34.2815 -18.9547 -15.3267 12.9128 2.7537 -3.9087 -93.7740 -1.6403 -9.8423 -71.8824 -49.9230 -6.3786 -28.7671 4.2288 -17.5998 37.1652 -8350.7896 -1742.4324 -376.2098 556.7853 -232.6720 379.6733 237.6226 -328.5246 274.3847 -2480.1907 -2119.0542 -341.5276 8.9529 -92.2122 68.7232 0 -992.9644025 6.195E-9 1.093E-5 25.4874492,-14.0923883,-11.3950609,9.6003645,2.0472865,-2.9060205 C01 [X(C16H14O5)] -1.8527937 0.3634774 -0.5742778 @ 0.000032710 -0.000000685 0.000004458 -0.000012258 -0.000019350 0.000012755 0.000002541 0.000005638 0.000014717 0.000009610 0.000039290 -0.000009279 0.000016090 0.000004556 -0.000002565 -0.000003703 0.000004500 -0.000002995 0.000020828 -0.000005660 0.000028724 0.000009150 -0.000008067 0.000007713 -0.000018617 0.000007226 -0.000000974 0.000001774 0.000007664 -0.000001153 0.000001286 0.000004292 0.000001528 -0.000009151 -0.000037422 0.000001639 -0.000028005 0.000011480 -0.000013569 -0.000002040 0.000001623 -0.000005720 -0.000019214 -0.000009359 -0.000007661 0.000002874 -0.000004399 -0.000007294 -0.000001701 -0.000000048 0.000004789 0.000006578 -0.000005713 -0.000003505 0.000001935 -0.000000105 -0.000000690 -0.000023343 -0.000014407 0.000000786 -0.000033247 0.000000115 -0.000018067 -0.000000300 0.000003160 0.000004939 0.000001911 0.000002199 0.000006224 0.000000095 0.000002183 0.000001596 0.000007389 -0.000000238 -0.000002944 -0.000001400 -0.000002196 0.000004165 -0.000000857 0.000005205 -0.000000838 -0.000000919 -0.000002618 -0.000001727 0.000004668 -0.000004973 -0.000005564 0.000016316 0.000010935 -0.000003210 0.000002940 0.000004584 -0.000007169 0.000006759 0.000000474 0.000001762 0.000009196 0.000004132 -0.000000256 0.000001983 0.000000316 0.000002035 -0.000001877 -0.000004331 -0.000002651 272.16819999999984 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000118586 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18969.inp" -scrdir="/scratch/" chk=000118586-Freq.chk nprocshared=8 mem=21GB #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 000118586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000032 0.074370 0.024052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.546959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.0451988077 238 560 238 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.623992 0.000000 2.884687 10.864123 0.000000 7.599761 2.472662 8.513863 0.000000 10.672916 4.850800 12.872652 6.430000 0.000000 3.718250 6.610738 4.256849 4.268355 9.115695 0.000000 7.536136 2.455395 9.197399 2.398130 4.241998 5.111716 0.000000 2.388040 7.407195 3.711901 5.259380 9.177193 1.424712 5.534518 0.000000 1.401079 8.805570 2.431101 6.611715 10.467170 2.476564 6.930891 1.406362 0.000000 4.927457 5.154199 5.718100 2.812351 7.969016 1.461969 3.817362 2.541357 3.830536 0.000000 4.237121 7.482749 3.745760 5.028340 10.414716 1.424499 6.298690 2.441992 2.839849 2.482647 0.000000 6.772251 2.858395 8.081294 1.312398 5.711450 3.868400 1.469832 4.554254 5.956549 2.470532 4.938557 0.000000 8.975124 1.368421 10.537630 2.796896 3.738130 6.364611 1.450481 6.919076 8.323042 4.978055 7.439024 2.507692 0.000000 2.505420 9.463124 1.404091 7.111438 11.609717 2.853837 7.838237 2.443523 1.431223 4.315021 2.449434 6.690371 9.159234 0.000000 5.310992 4.328418 6.667646 2.402776 6.624826 2.545955 2.567850 3.088317 4.492984 1.373386 3.790891 1.470155 3.870324 5.291459 0.000000 7.180779 3.728132 9.222087 3.726203 3.676145 5.461972 1.429481 5.516221 6.836814 4.416344 6.798232 2.560607 2.463543 7.940194 3.043864 0.000000 3.772434 8.865006 2.467340 6.421658 11.571955 2.460438 7.554305 2.812348 2.461071 3.780971 1.405838 6.251021 8.758597 1.414300 4.997690 7.910073 0.000000 9.894335 2.391031 11.678049 4.212701 2.460261 7.594707 2.488835 7.997703 9.383259 6.263735 8.743454 3.812873 1.415837 10.324715 5.054751 2.832324 10.027108 0.000000 8.285788 4.213137 10.489293 4.870547 2.394883 6.840151 2.472720 6.804650 8.077957 5.812725 8.188878 3.838112 2.845024 9.243569 4.440521 1.396737 9.278228 2.468217 0.000000 9.582923 3.675136 11.647283 5.050791 1.398211 7.786468 2.845638 7.938947 9.267063 6.599447 9.059296 4.314398 2.438347 10.352372 5.270288 2.430548 10.246265 1.406537 1.424740 0.000000 1.479681 10.838549 2.914995 8.806180 11.779225 4.862294 8.751683 3.620697 2.477592 6.122664 5.176286 7.999987 10.186399 3.095807 6.548384 8.356517 4.456593 11.082483 9.413015 10.729882 0.000000 2.539403 7.107987 4.563069 5.206913 8.345926 2.201724 5.001985 1.094142 2.134259 2.812222 3.448608 4.272506 6.438259 3.417217 2.837995 4.744652 3.905843 7.386561 5.953509 7.172376 3.800132 0.000000 5.868286 4.869961 6.268291 2.399006 8.320234 2.187514 4.079189 3.495287 4.663792 1.099745 2.650441 2.612894 4.992476 4.884134 2.098727 4.967103 4.054395 6.368990 6.335240 6.924696 7.016059 3.892512 0.000000 5.332266 7.213059 4.632701 4.744471 10.602377 2.182513 6.386831 3.437684 3.935268 2.684199 1.095427 4.944469 7.369808 3.439250 4.056862 7.096461 2.169546 8.736799 8.491630 9.217454 6.249886 4.364066 2.380659 0.000000 4.758046 4.953234 6.549223 3.372407 6.373685 2.838514 2.779584 2.840153 4.202679 2.150653 4.236541 2.211569 4.217366 5.246936 1.093643 2.698090 5.247910 5.188619 4.038258 5.106154 5.995320 2.222983 3.088559 4.731862 0.000000 6.170731 4.632724 8.352126 4.105512 4.536076 4.854667 2.189160 4.681972 5.937062 4.044649 6.252343 2.808325 3.462523 7.123735 2.719156 1.093866 7.243687 3.926015 2.142415 3.415155 7.333494 3.811651 4.800939 6.702013 2.017454 0.000000 4.672495 9.602439 2.712092 7.133022 12.555924 3.454010 8.468950 3.910412 3.454282 4.655413 2.173685 7.110925 9.608309 2.175400 5.943397 8.913018 1.098082 10.916684 10.292915 11.211921 5.173793 5.003813 4.734115 2.498912 6.281327 8.289320 0.000000 10.954017 2.593690 12.659138 4.831888 2.757267 8.516246 3.469167 9.003570 10.398769 7.138489 9.599181 4.667980 2.160907 11.290909 6.000675 3.927788 10.918582 1.095701 3.473054 2.196963 12.144463 8.434756 7.124370 9.504606 6.223099 5.021566 11.767326 0.000000 8.307527 5.304996 10.711035 5.857533 2.586950 7.347185 3.471321 7.107077 8.283852 6.474815 8.741790 4.739478 3.937213 9.540950 5.111579 2.182365 9.728729 3.445062 1.092667 2.175994 9.369894 6.155540 7.116250 9.153265 4.509361 2.492593 10.779592 4.363086 0.000000 8.943899 1.059389 9.992087 1.492327 5.663335 5.738734 2.414156 6.651967 8.029790 4.277238 6.518457 2.227074 1.943335 8.589041 3.641618 3.833079 7.913451 3.247671 4.629114 4.381675 10.155405 6.476344 3.879895 6.192840 4.433630 4.553347 8.610998 3.616159 5.707801 0.000000 3.863748 11.293297 0.989760 8.882825 13.587243 4.714501 9.780755 4.422761 3.267675 6.147681 3.918421 8.581195 11.072090 1.983113 7.220518 9.917539 2.522053 12.269103 11.220893 12.326653 3.857890 5.362621 6.549878 4.631762 7.224008 9.098759 2.340465 13.216714 11.503038 10.373658 0.000000 2.140012 11.537406 2.264002 9.391415 12.733290 5.252458 9.544325 4.166205 2.826643 6.623859 5.283121 8.685566 10.967992 2.933101 7.219955 9.243680 4.307681 11.930136 10.351290 11.645414 1.101154 4.561875 7.424143 6.316006 6.774001 8.241848 4.825798 12.979049 10.353095 10.793866 3.108278 0.000000 2.133385 10.660745 3.330386 8.651164 11.664730 4.855040 8.626893 3.712403 2.764884 6.046327 5.177881 7.873359 10.032967 3.349494 6.464223 8.269277 4.551508 10.933137 9.326120 10.610160 1.106901 3.881481 6.907568 6.204402 5.949498 7.283389 5.263975 11.978530 9.312258 9.980436 4.192875 1.809364 0.000000 2.053821 11.346031 3.874406 9.445952 11.848828 5.682744 9.139461 4.340021 3.339162 6.852015 6.138906 8.534599 10.585433 4.108062 7.108184 8.582110 5.484280 11.374248 9.523871 10.891448 1.100269 4.284641 7.812170 7.226686 6.420567 7.516746 6.223206 12.455865 9.354772 10.734831 4.809201 1.811779 1.806344 0.000000 11.520301 4.834016 13.628822 6.718764 0.989980 9.753989 4.725762 9.921222 11.243572 8.531032 11.004119 6.168629 3.931571 12.335796 7.224212 4.407999 12.213437 2.526988 3.244244 1.983452 12.644020 9.140175 8.775216 11.108809 7.089574 5.352811 13.165388 2.402280 3.562310 5.759473 14.309679 13.581641 12.511282 12.753256 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,10,11,19,16,15,17,8,18,6,20,7,12,14,13,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s6;s6;s4s7;s2s7;s3s9;s10s12;s7;s11s14;s13;s16;s5s18s19;s1;s8;s10;s11;s15;s16;s17;s18;s19;s2;s3;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7051623 0.1029656 0.0902159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9441 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.642122348129 -992.750766067599 -0.108643719469 -992.845537801577 -0.094771733979 -989.951091940101 2.894445861477 -992.628268240612 -2.677176300512 -992.949424358590 -0.321156117977 -992.959896807174 -0.010472448584 -992.964000735656 -0.004103928482 -992.964439573160 -0.000438837504 -992.964451520009 -0.000011946850 -992.964453825386 -0.000002305377 -992.964452399511 0.000001425875 -992.964452568164 -0.000000168653 -992.964452555915 0.000000012249 -992.964452677290 -0.000000121375 -992.964452686811 -0.000000009522 -992.964452687320 -0.000000000509 -992.964452687364 -0.000000000044 -992.964452687379 -0.000000000015 -992.964452687 19 9.882977985326e+02 -5.270356328329e+03 1.814048878302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477577. IVT= 192276 IEndB= 192276 NGot= 2818572288 MDV= 2413920552 LenX= 2413920552 LenY= 2413863467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295873. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.96D+03 3.79D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.61D+02 3.27D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 9.75D-01 8.24D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.72D-04 2.23D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D-07 3.32D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.06D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.751 -24.146 220.551 -1.911 -2.861 81.135 889.688 -61.852 514.587 -10.138 -18.642 121.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1899.100S 2017-08-28T15:34:17.000+02:00 -18.81982 -18.80668 -18.79146 -18.76629 -18.75293 -9.99216 -9.98869 -9.98478 -9.97899 -9.97819 -9.94441 -9.93144 -9.92998 -9.92538 -9.92473 -9.92369 -9.92076 -9.92040 -9.91333 -9.90952 -9.90922 -0.99913 -0.98541 -0.96729 -0.96341 -0.92867 -0.79781 -0.78277 -0.73740 -0.70431 -0.70174 -0.68345 -0.67638 -0.63554 -0.61323 -0.59396 -0.57377 -0.55574 -0.53811 -0.51740 -0.51210 -0.50013 -0.47347 -0.45977 -0.45033 -0.43841 -0.43532 -0.41675 -0.41213 -0.40391 -0.39909 -0.39297 -0.38379 -0.38211 -0.37663 -0.37108 -0.36324 -0.35629 -0.34866 -0.33759 -0.33278 -0.33079 -0.32676 -0.31908 -0.31772 -0.30132 -0.29398 -0.27735 -0.26082 -0.25746 -0.21920 -0.21583 -0.21321 -0.20301 -0.19476 -0.11318 -0.06057 -0.04972 -0.03380 -0.00777 0.00634 0.02501 0.03420 0.04232 0.06998 0.07637 0.09346 0.09639 0.11164 0.11687 0.11819 0.13033 0.13623 0.13870 0.15232 0.15887 0.16365 0.16693 0.17676 0.18052 0.18617 0.19473 0.20229 0.20744 0.21993 0.22842 0.23048 0.23490 0.24445 0.25197 0.25506 0.26319 0.26576 0.26824 0.27711 0.28566 0.28643 0.30134 0.30144 0.30948 0.31186 0.31598 0.32485 0.33164 0.33552 0.34409 0.35117 0.35311 0.35995 0.36311 0.36783 0.37489 0.37838 0.38909 0.39190 0.39906 0.40195 0.40437 0.40657 0.41533 0.41835 0.42133 0.42311 0.42846 0.45515 0.45829 0.47093 0.48518 0.49206 0.49296 0.49812 0.51074 0.52169 0.53474 0.53720 0.54839 0.56610 0.57281 0.58989 0.60455 0.62048 0.63581 0.66171 0.67511 0.68017 0.68477 0.69245 0.69878 0.71195 0.71911 0.72826 0.74388 0.77150 0.77504 0.78578 0.80925 0.82853 0.83342 0.84627 0.88184 0.89297 0.90847 0.91297 0.92614 0.94066 0.95603 0.96568 0.97049 0.99202 1.00508 1.01170 1.02170 1.02809 1.03659 1.06001 1.06562 1.08784 1.09893 1.10535 1.11791 1.14612 1.16431 1.18738 1.19452 1.20831 1.21984 1.27673 1.30099 1.36969 1.41022 1.43447 1.51001 1.66894 1.69909 1.70909 1.74183 1.78540 22.22591 22.37383 22.48182 22.50103 22.51431 22.54429 22.56609 22.56750 22.59707 22.64092 22.69104 22.69844 22.71778 22.74786 22.77273 22.78862 41.49420 41.50142 41.54835 41.55344 41.56380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288329 -0.404544 -0.438849 -0.372770 -0.422326 0.553414 0.153767 -0.505300 0.220648 -0.290893 -0.411656 0.196715 0.191536 0.179003 -0.310196 -0.311481 -0.375358 -0.544248 -0.406360 0.338312 -0.519652 0.253717 0.278798 0.242939 0.216655 0.222802 0.221226 0.250997 0.255221 0.384910 0.366974 0.263511 0.214085 0.233955 0.362773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.288329 -0.019634 -0.071875 -0.372770 -0.059552 0.553414 0.153767 -0.251583 0.220648 -0.012095 -0.168717 0.196715 0.191536 0.179003 -0.093541 -0.088679 -0.154132 -0.293250 -0.151138 0.338312 0.191899 0.00000 1.90954670e+00 3.45206235e-01 3.59459310e-01 4.70751413e+02 -2.41464543e+01 2.20550609e+02 -1.91053068e+00 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