Gaussian 09 GINC-KIMIK2079 CBGUSER 000151092 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.5695609999998 0 1 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28131.inp" -scrdir="/scratch/" chk=000151092.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151092 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 4 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 3 4 5 10 13 36 8 8 21 10 11 22 23 24 25 12 26 27 15 28 29 14 30 31 16 32 33 34 35 17 18 19 37 20 38 21 39 21 40 1.7786 1.6103 1.6116 1.4911 1.8066 1.4163 0.981 1.2548 1.2547 1.42 1.5229 1.5295 1.0965 1.0911 1.0958 1.0954 1.5302 1.0966 1.0969 1.5231 1.0944 1.0971 1.5246 1.0953 1.0947 1.5095 1.0975 1.0967 1.094 1.0941 1.3949 1.395 1.3948 1.0867 1.3947 1.0868 1.3949 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 3 3 3 4 4 5 2 2 6 6 7 10 10 10 11 11 22 2 2 2 9 9 24 9 9 9 12 12 26 11 11 11 15 15 28 3 3 3 14 14 30 13 13 13 16 16 32 1 1 1 12 12 34 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 10 5 10 10 13 36 7 21 21 11 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 16 32 33 32 33 33 12 34 35 34 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 104.8919 115.2571 104.7834 114.9417 102.8396 112.827 121.5121 119.1171 122.0292 118.9822 118.9887 112.2018 109.0727 109.3187 109.7981 110.0052 106.2635 113.6889 107.876 108.4918 109.6817 109.8108 107.0626 111.2539 109.6595 109.4048 109.754 109.4478 107.2321 111.0883 109.7348 109.3065 109.9475 109.7451 106.9249 109.7683 109.8457 108.4547 110.4176 109.902 108.4147 112.3499 109.6892 109.8333 108.7213 109.7037 106.3586 110.4204 107.7503 107.596 111.1943 111.1126 108.6314 119.9945 120.0076 119.9979 120.0052 120.6342 119.3604 120.0002 120.7301 119.2696 119.9929 117.9788 122.0282 119.9997 117.9818 122.0183 119.9994 119.9965 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 2 6 6 7 7 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 13 13 32 32 33 33 14 14 18 18 14 14 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 13 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 13 13 36 36 36 9 24 25 9 24 25 9 24 25 14 30 31 19 20 19 20 2 24 25 2 24 25 2 24 25 12 26 27 12 26 27 12 26 27 15 28 29 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 16 32 33 16 32 33 16 32 33 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 8 20 8 20 8 19 8 19 27.9413 155.3816 -79.9973 74.6983 -52.9343 -175.947 -66.1427 171.9905 56.3355 -175.5791 62.5541 -53.1008 60.0048 -61.862 -177.5169 159.9966 38.4073 -79.9189 0.0064 -179.9361 179.9798 0.0373 177.5667 -61.5738 55.8184 -60.5501 60.3094 177.7016 55.2485 176.108 -66.4998 -178.4722 59.9233 -57.4232 60.0594 -61.5451 -178.8916 -56.5446 -178.1492 64.5044 178.5766 56.7868 -60.1744 -59.8739 178.3362 61.375 57.5528 -64.237 178.8018 -179.4496 60.9943 -60.1393 -57.7839 -177.3401 61.5264 59.559 -59.9971 178.8693 -61.726 59.3189 175.8744 59.52 -179.4351 -62.8796 179.0741 -59.881 56.6745 -89.9233 89.9988 148.4778 -31.6002 32.5496 -147.5284 179.9229 0.0914 0.0009 -179.8306 -179.9275 -0.0104 -0.0055 179.9116 0.0025 -179.9018 179.8362 -0.0681 0.0068 179.87 -179.9115 -0.0483 -179.9437 -0.0012 -0.0434 179.899 179.939 -0.0034 0.0814 -179.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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= 14878 NPrTT= 73649 LenC2= 12905 LenP2D= 39837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.98D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00217 0.00341 0.00355 0.00393 0.00462 0.00463 0.00542 0.01061 0.01390 0.01633 0.01942 0.02048 0.02133 0.02155 0.02159 0.02160 0.02167 0.02177 0.02221 0.03614 0.03708 0.03739 0.03965 0.04544 0.04856 0.04904 0.04906 0.05038 0.05253 0.05587 0.05666 0.05839 0.06212 0.07593 0.08114 0.08198 0.08235 0.08415 0.09315 0.09664 0.09847 0.11317 0.12029 0.12050 0.12111 0.12254 0.12619 0.13407 0.13674 0.14194 0.15683 0.15835 0.15981 0.16001 0.16006 0.16021 0.18309 0.19158 0.21090 0.21753 0.21903 0.21951 0.22002 0.22034 0.22211 0.22312 0.22884 0.23887 0.25008 0.25063 0.25148 0.25433 0.25676 0.26598 0.28118 0.29464 0.29508 0.30090 0.30174 0.32234 0.32434 0.33996 0.34002 0.34040 0.34056 0.34069 0.34156 0.34183 0.34221 0.34280 0.34300 0.34338 0.34350 0.34690 0.35134 0.35178 0.35186 0.35262 0.35758 0.37415 0.41480 0.42327 0.42636 0.43758 0.46163 0.46507 0.46530 0.47994 0.48430 0.51207 0.70364 0.80276 0.81617 RFO step: Lambda=-3.75245334D-09. 1 2 0.00053582 0.00000006 0.00000002 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 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 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.57544 3.30513 3.29850 2.99926 3.52318 2.79967 1.87328 2.44175 2.44084 2.80307 2.91721 2.92236 2.09253 2.09201 2.08806 2.08771 2.92864 2.09707 2.09694 2.89008 2.09130 2.09095 2.91269 2.09586 2.08885 2.87056 2.08921 2.09102 2.08133 2.08073 2.68407 2.68737 2.66270 2.07159 2.66064 2.06747 2.66706 2.06580 2.67007 2.06618 1.81784 1.93391 1.84497 2.02155 1.75988 2.06023 2.11403 1.98661 2.16431 2.05959 2.05928 1.94459 1.90997 1.91869 1.91078 1.91190 1.86623 1.95218 1.84778 1.87912 1.94097 1.95298 1.88603 1.95200 1.90823 1.91362 1.90980 1.91613 1.86184 1.94135 1.92251 1.91333 1.90939 1.90759 1.86817 1.86152 1.93369 1.90516 1.93890 1.92849 1.89597 1.97765 1.87410 1.87734 1.93205 1.92460 1.87409 1.93081 1.83476 1.83586 1.96303 1.96596 1.92471 2.10532 2.10409 2.07355 2.11540 2.08630 2.08147 2.11008 2.07695 2.09611 2.06744 2.13012 2.08562 2.07224 2.12705 2.08388 2.07703 2.07853 2.12763 0.51150 2.69667 -1.33507 1.70768 -0.42055 -2.66569 -1.25266 2.91377 0.89980 -3.14124 1.02520 -0.98878 0.92203 -1.19472 3.07450 2.98477 0.87252 -1.21459 -0.01440 3.12591 3.12303 -0.01985 -3.06870 -1.00675 1.10436 -0.95313 1.10882 -3.06326 1.09157 -3.12966 -1.01855 3.09544 0.97744 -1.05802 0.98034 -1.13766 3.11007 -1.06090 3.10428 1.06883 -3.13420 1.02882 -1.02248 -1.01711 -3.13727 1.09462 1.02069 -1.09947 3.13242 3.09006 1.04418 -1.14401 -1.06532 -3.11119 0.98380 0.97497 -1.07090 3.02409 -1.20635 0.93266 2.94496 0.90258 3.04159 -1.22929 3.00821 -1.13596 0.87634 -1.79967 1.31868 2.37699 -0.78784 0.30565 -2.85919 3.11215 -0.03500 -0.00659 3.12944 -3.11178 0.01995 0.00698 3.13871 0.00020 3.13774 -3.13585 0.00169 -0.00098 -3.13655 -3.13260 0.01502 -3.13682 0.00610 0.00872 -3.13155 3.13720 -0.00571 -0.01026 3.13001 0.00002 -0.00003 0.00001 -0.00002 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 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-0.00035 0.00043 0.00049 0.00048 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00004 -0.00007 -0.00006 -0.00002 -0.00005 -0.00007 -0.00002 -0.00005 0.00011 0.00011 0.00010 0.00009 0.00008 0.00008 0.00011 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00011 0.00008 0.00013 0.00004 0.00006 0.00011 0.00002 0.00007 0.00012 0.00003 -0.00009 -0.00011 -0.00008 -0.00015 -0.00016 -0.00014 -0.00012 -0.00013 -0.00011 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00005 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 3.57556 3.30505 3.29851 2.99922 3.52317 2.79965 1.87328 2.44175 2.44083 2.80309 2.91721 2.92236 2.09253 2.09202 2.08806 2.08772 2.92865 2.09707 2.09694 2.89006 2.09130 2.09095 2.91270 2.09587 2.08885 2.87057 2.08921 2.09101 2.08132 2.08073 2.68407 2.68737 2.66270 2.07160 2.66064 2.06747 2.66705 2.06581 2.67007 2.06618 1.81786 1.93391 1.84494 2.02154 1.75989 2.06024 2.11412 1.98662 2.16432 2.05957 2.05929 1.94460 1.90998 1.91869 1.91078 1.91189 1.86623 1.95217 1.84781 1.87912 1.94099 1.95296 1.88601 1.95200 1.90823 1.91363 1.90980 1.91612 1.86185 1.94134 1.92250 1.91333 1.90939 1.90760 1.86817 1.86148 1.93367 1.90518 1.93889 1.92854 1.89597 1.97759 1.87409 1.87736 1.93208 1.92461 1.87411 1.93079 1.83471 1.83582 1.96307 1.96599 1.92474 2.10531 2.10410 2.07355 2.11540 2.08631 2.08147 2.11008 2.07696 2.09610 2.06743 2.13012 2.08563 2.07224 2.12704 2.08389 2.07702 2.07853 2.12763 0.51154 2.69672 -1.33504 1.70761 -0.42063 -2.66579 -1.25296 2.91344 0.89947 -3.14155 1.02485 -0.98912 0.92172 -1.19507 3.07415 2.98521 0.87300 -1.21411 -0.01449 3.12582 3.12295 -0.01994 -3.06879 -1.00679 1.10429 -0.95320 1.10880 -3.06330 1.09150 -3.12968 -1.01860 3.09555 0.97755 -1.05792 0.98043 -1.13758 3.11014 -1.06080 3.10438 1.06892 -3.13411 1.02892 -1.02238 -1.01701 -3.13717 1.09472 1.02079 -1.09936 3.13253 3.09013 1.04431 -1.14397 -1.06526 -3.11109 0.98382 0.97504 -1.07078 3.02412 -1.20644 0.93255 2.94489 0.90243 3.04142 -1.22943 3.00809 -1.13610 0.87624 -1.79969 1.31866 2.37701 -0.78783 0.30562 -2.85922 3.11212 -0.03504 -0.00663 3.12939 -3.11173 0.02001 0.00703 3.13877 0.00020 3.13774 -3.13584 0.00170 -0.00101 -3.13656 -3.13265 0.01499 -3.13681 0.00611 0.00873 -3.13153 3.13721 -0.00571 -0.01027 3.12999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002423 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.814602e-09 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 2 2 2 2 3 4 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 3 4 5 10 13 36 8 8 21 10 11 22 23 24 25 12 26 27 15 28 29 14 30 31 16 32 33 34 35 17 18 19 37 20 38 21 39 21 40 1.892 1.749 1.7455 1.5871 1.8644 1.4815 0.9913 1.2921 1.2916 1.4833 1.5437 1.5464 1.1073 1.107 1.105 1.1048 1.5498 1.1097 1.1097 1.5294 1.1067 1.1065 1.5413 1.1091 1.1054 1.519 1.1056 1.1065 1.1014 1.1011 1.4203 1.4221 1.409 1.0962 1.4079 1.0941 1.4113 1.0932 1.4129 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 3 3 3 4 4 5 2 2 6 6 7 10 10 10 11 11 22 2 2 2 9 9 24 9 9 9 12 12 26 11 11 11 15 15 28 3 3 3 14 14 30 13 13 13 16 16 32 1 1 1 12 12 34 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 10 5 10 10 13 36 7 21 21 11 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 16 32 33 32 33 33 12 34 35 34 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 104.1544 110.8048 105.7089 115.8263 100.8335 118.0425 121.1247 113.8242 124.0056 118.0059 117.9881 111.417 109.433 109.9331 109.4795 109.544 106.9274 111.8518 105.8697 107.6654 111.2095 111.8973 108.0614 111.8416 109.3337 109.6425 109.4233 109.7862 106.6757 111.2312 110.1516 109.6259 109.3999 109.2971 107.038 106.6573 110.7925 109.1574 111.0907 110.4943 108.6309 113.3108 107.3779 107.5634 110.6985 110.2716 107.3774 110.6271 105.124 105.1871 112.4735 112.6413 110.2775 120.6257 120.5554 118.8058 121.2032 119.5365 119.2596 120.8987 119.0007 120.0983 118.4555 122.0468 119.4973 118.7308 121.8709 119.3974 119.0052 119.0908 121.904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 2 6 6 7 7 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 13 13 32 32 33 33 14 14 18 18 14 14 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 13 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 13 13 36 36 36 9 24 25 9 24 25 9 24 25 14 30 31 19 20 19 20 2 24 25 2 24 25 2 24 25 12 26 27 12 26 27 12 26 27 15 28 29 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 16 32 33 16 32 33 16 32 33 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 8 20 8 20 8 19 8 29.307 154.508 -76.4936 97.843 -24.0956 -152.7331 -71.7724 166.9467 51.5546 -179.9797 58.7394 -56.6527 52.8287 -68.4523 176.1557 171.0148 49.9916 -69.5908 -0.8251 179.1012 178.9362 -1.1374 -175.8238 -57.6825 63.2749 -54.6105 63.5308 -175.5117 62.5424 -179.3163 -58.3588 177.3554 56.003 -60.6202 56.1692 -65.1832 178.1936 -60.7852 177.8624 61.2392 -179.5766 58.9468 -58.5837 -58.276 -179.7526 62.7169 58.4815 -62.9951 179.4744 177.0471 59.8274 -65.5467 -61.0386 -178.2583 56.3676 55.8615 -61.3582 173.2677 -69.1187 53.4374 168.734 51.7141 174.2701 -70.4332 172.3579 -65.086 50.2107 -103.1134 75.5548 136.1917 -45.1401 17.5124 -163.8195 178.3133 -2.0053 -0.3778 179.3035 -178.292 1.1429 0.4002 179.835 0.0112 179.7793 -179.671 0.0971 -0.0562 -179.711 -179.4849 0.8603 -179.7265 0.3493 0.4994 -179.4248 179.7484 -0.3274 -0.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.5695609999998 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.022016 0.000000 8.139555 1.610348 0.000000 9.241286 1.611623 2.554310 0.000000 8.303026 1.491060 2.620211 2.616731 0.000000 4.509471 7.870183 7.198761 8.849559 8.736091 0.000000 3.935052 7.510367 6.832227 8.788892 8.045958 2.195195 0.000000 4.346244 7.099245 6.364817 8.221205 7.849459 1.254798 1.254733 0.000000 5.238457 2.791770 3.258565 4.061190 3.301359 5.802080 5.360378 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0.76870 0.31212 0.80490 0.86261 0.96084 -0.05740 0.18080 -0.20199 0.51467 0.24167 0.51962 0.24772 0.50771 0.19712 0.51084 0.24545 0.51814 0.27980 0.51817 0.29121 0.51838 0.25042 0.51537 0.25529 0.52100 0.25740 0.52184 0.25014 0.51337 0.24688 0.51369 0.26254 0.51542 0.22457 0.51485 0.22250 0.46676 0.12691 0.51881 0.22859 0.51607 0.21158 0.51095 0.19968 0.51022 0.19361 -6.6095 4.0018 4.3362 8.8602 -165.5258 -135.9510 -140.7348 -14.1069 -8.0491 -6.2734 -18.1220 11.4529 6.6691 -14.1069 -8.0491 -6.2734 -243.6836 122.3123 5.8644 -7.0961 117.0295 53.5571 24.0127 56.7558 28.7337 6.7451 -6957.1685 -3419.7472 -671.7626 118.5439 -144.5671 201.1227 -59.7627 12.9721 -15.5197 -1923.1179 -1418.7983 -680.7815 -106.6893 -23.8622 9.6872 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 0 316.5695609999998 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.194266 0.000000 8.558963 1.749001 0.000000 9.505800 1.745491 2.756595 0.000000 8.425846 1.587142 2.747718 2.824805 0.000000 6.978982 8.511646 7.494540 9.577777 9.419486 0.000000 5.719587 7.799299 6.925942 9.177982 8.365568 2.281377 0.000000 6.399367 7.567979 6.559473 8.775674 8.348887 1.292116 1.291636 0.000000 5.381038 2.828695 3.444021 4.190624 3.425622 6.885807 5.946938 5.945947 0.000000 6.734657 1.864388 2.881090 2.783162 2.962636 7.691993 7.081135 6.855614 1.543722 0.000000 4.234771 4.229585 4.853509 5.331633 4.869147 6.692829 5.878858 5.918173 1.546444 2.553039 0.000000 2.820909 5.387807 5.826787 6.698219 5.756721 6.354991 5.187132 5.532329 2.564483 3.934894 1.549771 0.000000 9.302382 2.816504 1.481522 3.063119 4.084600 7.298402 7.183605 6.559338 4.356521 3.589466 5.537081 6.614079 0.000000 9.609176 4.096808 2.424812 4.581022 5.146700 6.526834 6.525718 5.819424 5.166393 4.768283 6.283368 7.113203 1.541327 0.000000 1.892042 6.721285 7.206602 7.869090 7.166143 6.665087 5.722480 6.074363 3.919427 5.093588 2.541134 1.529363 7.855460 8.349248 0.000000 8.526561 4.583543 3.023116 5.413491 5.604855 5.038648 5.037462 4.300791 4.759547 4.774171 5.663722 6.254595 2.556593 1.519034 7.412520 0.000000 8.640349 5.668222 4.251805 6.334271 6.833389 4.184186 4.803238 3.779247 5.478581 5.518946 6.065846 6.607385 3.524128 2.554034 7.541993 1.420348 0.000000 7.613743 4.467200 3.072510 5.694206 5.183466 4.807762 4.185251 3.782358 4.176772 4.600326 5.124061 5.441567 3.282068 2.554641 6.697221 1.422094 2.446683 0.000000 7.897083 6.487481 5.218448 7.335422 7.573482 2.776023 3.651536 2.494462 5.679663 6.037859 5.986290 6.241939 4.731535 3.855041 7.003959 2.465048 1.409041 2.835869 0.000000 6.746225 5.456686 4.299995 6.782898 6.109121 3.654380 2.778128 2.496921 4.421699 5.200863 5.017907 4.976766 4.549578 3.852382 6.074505 2.461919 2.829737 1.407948 2.469027 0.000000 6.911484 6.373077 5.212977 7.510867 7.235168 2.381124 2.380501 1.483320 5.179687 5.874414 5.465476 5.422515 5.125729 4.336199 6.244272 2.817480 2.423297 2.427191 1.411345 1.412940 0.000000 5.432096 2.963692 3.790388 4.473279 3.003921 7.615548 6.397296 6.578719 1.107321 2.178690 2.181678 2.774610 4.956613 5.763626 4.196882 5.435573 6.306376 4.670644 6.510117 4.923309 5.865073 0.000000 5.507830 3.042263 3.052144 4.519679 3.701354 6.003299 5.032136 4.997391 1.107046 2.184922 2.182306 2.812402 3.911929 4.430699 4.226510 3.829457 4.576480 3.116901 4.732122 3.322649 4.155110 1.779200 0.000000 6.916516 2.413196 3.797484 2.898399 3.237601 8.611673 7.994683 7.812634 2.199592 1.104953 2.799812 4.232418 4.478620 5.770135 5.216975 5.858367 6.559722 5.701857 7.061158 6.262377 6.905766 2.556846 3.110421 0.000000 7.027861 2.438551 2.980735 2.907309 3.832840 7.237358 6.955671 6.541164 2.208093 1.104769 2.854578 4.301196 3.211357 4.373412 5.301750 4.361427 4.891265 4.473568 5.454113 5.076815 5.517884 3.110808 2.541298 1.788398 0.000000 4.516826 4.485298 5.437366 5.377747 5.031983 7.728746 6.951237 7.001437 2.181578 2.759910 1.109723 2.185660 6.139531 7.065118 2.769915 6.595758 7.017983 6.126568 7.010379 6.107205 6.556639 2.545822 3.096086 2.546721 3.160117 0.000000 4.559780 4.563132 4.968295 5.457958 5.489658 6.119471 5.677489 5.510293 2.185518 2.801762 1.109651 2.190296 5.358270 6.041878 2.777185 5.353556 5.520981 5.032165 5.393113 4.884548 5.063395 3.098565 2.524786 3.145628 2.653129 1.780317 0.000000 3.001097 5.527595 5.631705 6.939927 5.939157 5.394059 4.095532 4.501632 2.807698 4.253899 2.192764 1.106667 6.364737 6.630679 2.165183 5.608770 5.912560 4.697370 5.419797 4.043095 4.469606 3.105313 2.601638 4.792773 4.514959 3.104754 2.550512 0.000000 2.951637 5.453176 6.040804 6.864712 5.510674 7.170359 5.738594 6.241637 2.796576 4.215193 2.185867 1.106483 7.025373 7.567097 2.163722 6.798927 7.324649 5.851631 7.027943 5.457750 6.109547 2.548319 3.153630 4.410769 4.818692 2.535285 3.103086 1.779492 0.000000 8.868178 3.007512 2.142788 3.079890 4.496921 6.967096 7.052699 6.347050 4.077129 3.206681 5.023019 6.209241 1.109081 2.199098 7.312011 2.772632 3.370097 3.584384 4.476267 4.638403 4.988116 4.867971 3.737538 4.051657 2.527664 5.586680 4.670270 6.029795 6.753930 0.000000 10.292948 3.129683 2.119335 2.836416 4.300258 8.332454 8.272355 7.628347 5.181754 4.197448 6.392891 7.556064 1.105372 2.188731 8.794290 3.504212 4.403676 4.296157 5.695937 5.609925 6.179788 5.700706 4.871366 4.919297 3.852212 6.876988 6.238338 7.382297 7.918724 1.798671 0.000000 10.094885 4.297382 2.572186 4.886174 5.047938 7.120258 6.882841 6.309166 5.612471 5.289476 6.870997 7.608300 2.148454 1.105564 8.938704 2.171842 3.364879 2.777393 4.564411 4.143504 4.849690 6.027935 4.857176 6.277563 5.090374 7.650642 6.775860 7.097845 7.930372 3.084228 2.523068 0.000000 10.444707 4.938493 3.369563 5.110499 6.077867 6.822561 7.147590 6.294042 6.083513 5.558598 7.100901 7.988396 2.151600 1.106518 9.139947 2.167157 2.654672 3.451258 4.056974 4.619870 4.836308 6.755949 5.387037 6.505844 5.009192 7.855427 6.734181 7.507105 8.518994 2.573919 2.429942 1.782521 0.000000 2.424930 6.935184 7.656539 7.952611 7.326970 7.703724 6.818298 7.137355 4.257220 5.251337 2.820083 2.199949 8.334079 8.989560 1.101390 8.177880 8.352755 7.520677 7.914835 7.021211 7.232940 4.443180 4.802266 5.139754 5.520390 2.593500 3.146468 3.101951 2.543913 7.752676 9.197493 9.588529 9.774217 0.000000 2.425635 7.031639 7.363759 8.067974 7.684373 6.047962 5.455101 5.640033 4.295091 5.329598 2.868210 2.201775 7.815304 8.233670 1.101074 7.224765 7.151322 6.656924 6.520761 5.967812 5.891386 4.807139 4.474698 5.528079 5.309028 3.210925 2.656751 2.516638 3.099744 7.167583 8.774808 8.924237 8.925695 1.807207 0.000000 10.311564 2.329648 3.277433 0.991298 2.923784 10.433151 9.968290 9.595058 4.986390 3.655025 6.189681 7.510065 3.630803 5.076984 8.717456 6.063531 7.065990 6.331552 8.130925 7.493284 8.297390 5.113184 5.312687 3.676443 3.885588 6.189127 6.393797 7.760022 7.580159 3.849965 3.168941 5.208993 5.569509 8.769817 8.975015 0.000000 9.504563 6.115295 4.716855 6.496963 7.394621 4.839528 5.772679 4.658879 6.199772 6.012871 6.758658 7.440109 3.679501 2.757621 8.307780 2.180437 1.096241 3.441026 2.167276 3.925954 3.417318 7.082099 5.397475 6.992780 5.251826 7.634501 6.118137 6.821393 8.202180 3.429660 4.363432 3.653644 2.409981 9.061613 7.845488 7.203000 0.000000 7.787490 3.954264 2.609663 5.324092 4.397717 5.780748 4.849246 4.667336 3.999860 4.414860 5.180314 5.506254 3.241008 2.747383 6.895928 2.174382 3.435070 1.094060 3.929870 2.173531 3.424016 4.261371 3.017775 5.480028 4.524805 6.108635 5.304393 4.855633 5.720322 3.778889 4.153263 2.626541 3.791762 7.649921 7.023044 5.848856 4.340941 0.000000 8.250358 7.420681 6.206909 8.161563 8.574304 2.430360 3.973372 2.691178 6.501781 6.837794 6.617945 6.836255 5.599981 4.746586 7.403315 3.465713 2.194327 3.928696 1.093177 3.449177 2.169394 7.388176 5.618205 7.808584 6.159245 7.610015 5.901884 6.027953 7.705391 5.225867 6.511153 5.507804 4.766308 8.315236 6.780905 8.985293 2.525076 5.022747 0.000000 6.203844 5.786625 4.816988 7.277031 6.195283 3.975433 2.432424 2.692859 4.470749 5.501767 5.010849 4.672316 5.330776 4.744321 5.786133 3.462868 3.922741 2.191674 3.448387 1.093377 2.169913 4.770818 3.413345 6.505651 5.566484 6.094065 5.066721 3.670733 4.997294 5.470353 6.380812 4.890559 5.595085 6.762156 5.819265 7.955440 5.018913 2.534015 4.333223 0.000000 0.2170879 0.1596022 0.0993552 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= 254 254 254 254 254 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 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= 14878 NPrTT= 73649 LenC2= 12475 LenP2D= 37758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1736.77380590122 -1736.16369965930 0.610106241922 -1734.59940731155 1.564292347747 -1734.59982209977 -0.000414788220 -1622.64825197954 111.951570120233 -1714.68965009492 -92.041398115378 -1734.39956504160 -19.709914946678 -1732.52888127186 1.870683769737 -1737.39845478555 -4.869573513692 -1737.31154464361 0.086910141938 -1737.42403084217 -0.112486198560 -1737.50087768288 -0.076846840709 -1737.50185615966 -0.000978476772 -1737.50260938833 -0.000753228675 -1737.50302402087 -0.000414632543 -1737.50302880456 -0.000004783690 -1737.50303100781 -0.000002203242 -1737.50303167910 -0.000000671296 -1737.50303193486 -0.000000255761 -1737.50303195754 -0.000000022675 -1737.50303196034 -0.000000002803 -1737.50303196067 -0.000000000335 -1737.50303196073 -0.000000000054 -1737.50303196078 -0.000000000054 -1737.50303196 24 1.732842015433e+03 -8.229196193113e+03 2.690641038060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60036981e+00 1.57443212e+00 1.70599153e+00 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 17 15 8 8 8 8 8 7 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 0.035628368 -0.002328175 -0.021229071 0.049878222 -0.031330503 0.031787508 0.018256374 0.047916792 -0.038125662 -0.047555459 0.009393218 0.052206505 -0.028018621 -0.050549122 -0.088043511 0.022670369 0.007390084 0.047032891 0.013261080 -0.016170642 -0.046800843 0.004128181 -0.000471699 -0.001358000 -0.003050559 -0.002005610 -0.004715145 0.008118498 -0.003520701 0.018997604 -0.001770646 0.002342463 -0.003026276 -0.002035984 -0.003402573 0.003853598 -0.002990501 0.022626964 0.014271600 0.004766926 0.003387390 -0.006052513 -0.025326359 0.002121207 0.014784275 -0.022309132 0.007914549 0.000472725 0.005371354 -0.001048715 0.005453854 0.004094843 -0.002202870 -0.007604181 0.001475503 0.004273078 0.019975282 -0.002292690 -0.004600346 -0.018719442 -0.024357419 0.005876621 0.001160247 -0.000242366 -0.004738799 -0.005514666 0.004249579 0.008318395 -0.003518851 -0.003694057 -0.004871377 0.002106477 0.001156035 0.003671233 0.006896271 -0.001693323 -0.007036043 0.003759742 0.000912073 0.004494587 0.007211576 0.002863664 0.006196560 -0.003059621 0.000564497 -0.003793609 -0.005183096 0.001659815 0.000043738 0.010090607 -0.007329736 0.004967463 0.003075834 -0.004695957 -0.000132140 -0.004274600 -0.003624109 0.002233080 0.005823193 -0.001357435 -0.005148395 0.002025974 0.000685220 0.003583635 0.004239682 -0.005800806 -0.002812285 0.001065120 -0.002704004 0.002741685 0.004654757 -0.004039732 -0.000322370 -0.002904038 0.007781296 -0.001267040 0.000414137 0.007366996 -0.001739726 -0.001229944 0.088043511 0.017620686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1737.55278516713 -1737.55279365489 -0.000008487765 -1737.55279339315 0.000000261740 -1737.55279367212 -0.000000278967 -1737.55279371133 -0.000000039207 -1737.55279374647 -0.000000035137 -1737.55279374869 -0.000000002228 -1737.55279374876 -0.000000000069 -1737.55279374878 -0.000000000014 -1737.55279375 9 1.730771466265e+03 -7.967208067000e+03 2.561142101707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.680336 -76.504595 -18.807738 -18.802830 -18.802696 -18.801474 -18.753219 -14.213559 -9.982335 -9.980800 -9.956599 -9.952726 -9.945035 -9.944917 -9.943245 -9.940763 -9.935154 -9.934126 -9.925516 -9.920371 -9.914693 -9.159032 -6.984777 -6.971183 -6.970984 -6.475611 -4.693107 -4.692115 -4.689500 -1.111779 -0.978535 -0.956420 -0.942264 -0.888689 -0.824307 -0.774004 -0.764242 -0.752055 -0.715175 -0.712031 -0.702127 -0.650168 -0.637943 -0.590904 -0.585238 -0.576248 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41.519576 41.550479 166.647343 217.569678 137.017118 106.132791 29.118258 29.116776 29.116928 29.117959 29.118879 22.046836 15.960048 15.954715 15.958247 15.955818 15.954254 15.954830 15.954172 15.954742 15.954343 15.955903 15.957812 15.958199 15.957562 21.398307 20.479729 20.497392 20.497680 15.606678 14.673007 14.670886 14.675347 2.496521 2.519244 2.818927 2.685376 2.818790 1.567131 1.903932 1.704665 1.738653 1.762419 1.634791 1.843846 1.955006 1.879828 1.900134 1.499906 1.771765 1.747534 1.247248 1.498208 2.062175 1.739528 1.701804 1.303442 1.787970 1.049888 1.578509 1.169300 1.850354 1.380089 1.367155 1.256705 1.460667 1.385436 1.699736 1.140160 1.778315 1.368989 1.321824 1.330536 1.443556 1.923046 1.382141 1.479249 1.562806 1.981342 1.584008 1.059410 2.312262 2.217291 1.945434 1.537494 2.378873 1.551250 2.162467 2.307635 2.303627 2.225189 2.586931 2.441737 1.445684 1.857962 3.025449 2.409094 2.402870 2.156515 1.652781 2.371348 1.902476 1.349368 1.455628 1.377842 1.673150 1.332202 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2.620112 2.723304 2.536228 2.734116 2.661925 2.690201 2.700146 2.661013 2.827063 2.798308 2.852490 2.893863 2.989137 3.738314 3.794680 3.020620 3.598416 4.838626 4.867512 5.118305 5.358704 11.472564 11.486791 11.534263 16.521026 16.528520 16.569100 25.451881 34.773694 57.409193 57.411688 57.409992 57.403374 57.408690 57.407358 57.401043 57.398833 57.385248 57.383841 57.372254 57.397323 57.383422 80.066740 105.855237 105.851826 105.848579 105.845151 105.838767 431.493844 561.741933 1.730771466265D+03 PT10595.800S Sat Sep 2 19:15:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl P O O O O O N 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 -0.006709 1.333381 -0.529297 -0.697133 -0.606700 -0.203365 -0.193357 0.022837 -0.314540 -0.826521 -0.358300 -0.329719 -0.244138 -0.576801 -0.657308 0.504252 -0.399838 -0.360959 -0.382036 -0.375985 0.381181 0.243666 0.232662 0.295179 0.243702 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22404 0.97401 1.01214 1.08161 0.92800 1.78933 1.80224 1.79588 0.22885 0.22788 0.22836 0.74717 0.91116 0.83040 0.72482 0.97224 0.84628 0.74229 1.22723 0.95513 1.02574 1.03801 0.31214 1.82978 1.82812 1.83099 0.16574 0.16602 0.16458 0.55516 0.53525 0.57980 0.34352 0.28811 0.14733 1.13244 0.85938 0.93451 0.96755 1.28202 0.98684 1.12843 0.51851 0.30596 0.41399 1.13238 0.85951 0.93515 0.96115 0.99510 1.30388 1.13334 0.29256 0.57609 0.49735 1.13274 0.85902 0.96834 1.00568 1.17257 1.13891 0.99795 0.49501 0.46573 0.37107 1.13276 0.85883 0.99116 0.93072 1.22923 1.04840 1.00803 0.37637 0.34766 0.28676 1.13277 0.85882 0.99167 0.93103 1.30339 0.99899 0.98238 0.41490 0.32079 0.27107 1.15967 0.83046 0.89532 0.64586 1.00580 0.95451 0.94656 0.17720 0.23533 0.12406 1.17427 0.81422 0.72072 0.63608 0.83850 0.92861 0.89454 0.02775 0.14922 0.12607 1.17424 0.81418 0.71102 0.78846 0.86481 0.92802 0.90003 0.12656 0.30049 0.18081 1.17431 0.81424 0.72346 0.62766 0.85876 0.90780 0.88542 0.06040 0.16035 0.14041 1.17429 0.81424 0.72560 0.60416 0.85304 0.92001 0.89038 0.04240 0.15759 0.13668 1.17447 0.81419 0.74938 0.60825 0.96096 0.79031 0.81247 0.17736 0.04060 0.09910 1.17423 0.81415 0.72217 0.69308 0.86830 0.88061 0.94054 0.09719 0.13258 0.24276 1.17447 0.81410 0.73153 0.78624 0.77065 0.95209 0.85656 0.10711 0.24804 0.16099 1.17446 0.81396 0.76230 0.40259 0.90809 0.78743 0.86617 -0.14012 0.07270 -0.12158 1.17439 0.81404 0.75158 0.56578 0.91543 0.81259 0.88412 0.07524 0.22700 0.17712 1.17440 0.81401 0.75438 0.56797 0.92440 0.79872 0.88817 0.04756 0.19460 0.16925 1.17439 0.81404 0.75562 0.55874 0.93792 0.79273 0.88223 0.11497 0.18082 0.14208 1.17439 0.81403 0.75492 0.56469 0.92910 0.79799 0.88662 0.09213 0.20624 0.15077 1.17440 0.81401 0.76807 0.36923 0.77047 0.87522 0.92669 -0.07293 0.10097 -0.09515 0.50963 0.25360 0.51188 0.25497 0.50383 0.20471 0.50521 0.23200 0.51255 0.29361 0.51271 0.28921 0.51062 0.26085 0.51056 0.26473 0.51439 0.27703 0.51453 0.25161 0.50734 0.24630 0.51063 0.27112 0.51154 0.23130 0.51133 0.22686 0.46884 0.13625 0.51467 0.24074 0.51072 0.20705 0.50668 0.20698 0.50642 0.20372 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 Cl P O O O O O N 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 -0.068246 1.265083 -0.529619 -0.686510 -0.607011 -0.209932 -0.205799 0.025223 -0.310001 -0.788617 -0.352809 -0.318393 -0.227083 -0.565618 -0.601782 0.473995 -0.397300 -0.333464 -0.353550 -0.370868 0.369030 0.236769 0.233151 0.291457 0.262790 0.193836 0.198076 0.228531 0.224709 0.208584 0.233859 0.246353 0.218254 0.257154 0.261811 0.394907 0.244595 0.282227 0.286342 0.289865 0.00000 -2.72415205e+00 7.43871779e-01 1.90809463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9241 1.8907 4.8499 8.6625 -168.6758 -137.2149 -143.3645 -9.0599 -6.8831 -6.2986 -18.9241 12.5369 6.3872 -9.0599 -6.8831 -6.2986 -256.1367 122.4342 20.5394 -71.3401 71.5971 52.6899 30.7490 50.5095 47.8349 -0.0122 -7039.4429 -5613.3376 -682.1087 203.0218 -75.2559 332.0737 -112.0713 -4.7645 -68.2484 -2419.7130 -1428.1486 -1023.1747 -133.5569 -16.1533 -9.1593 0 -1737.5527937 5.026E-9 6.448E-6 -14.0696097,9.3208529,4.7487567,-6.7358279,-5.1174176,-4.6828196 C01 [X(C13H19Cl1N1O5P1)] -2.724152 0.7438718 1.9080946 @ 0.000010036 -0.000007241 -0.000011155 0.000006930 0.000014597 -0.000029868 -0.000002350 -0.000026055 0.000015033 -0.000009007 0.000000214 0.000007988 0.000002155 0.000012562 0.000025334 0.000002889 0.000000335 -0.000001089 0.000000626 -0.000005506 -0.000007279 0.000005020 -0.000005849 -0.000007722 -0.000003555 -0.000002067 0.000000188 -0.000006748 0.000005087 -0.000000676 -0.000001385 -0.000000078 0.000002598 0.000001016 -0.000002324 -0.000003120 -0.000002153 0.000007644 0.000000848 0.000000997 0.000008750 -0.000004127 -0.000022916 0.000002983 0.000012490 0.000000946 -0.000004120 0.000000202 0.000002621 -0.000000344 -0.000002432 0.000000813 0.000000513 -0.000001398 0.000005863 -0.000001673 -0.000003198 0.000001220 -0.000003259 -0.000002721 -0.000004892 0.000000216 -0.000002286 -0.000003158 -0.000000413 0.000001769 -0.000000752 0.000000275 0.000000126 0.000000101 0.000002346 0.000007568 0.000002286 0.000002957 0.000002011 -0.000001783 -0.000000286 0.000001326 -0.000000065 0.000000075 0.000000708 -0.000002122 -0.000002131 -0.000000726 -0.000004420 -0.000001625 0.000000533 0.000005706 0.000001449 0.000001066 0.000001766 -0.000000460 0.000004299 0.000000780 -0.000000284 0.000001490 0.000004060 0.000002164 0.000000027 -0.000000405 -0.000002371 -0.000001838 0.000001232 -0.000001876 -0.000002698 0.000000619 0.000005911 0.000006081 0.000005098 0.000002444 -0.000001919 -0.000000364 0.000000340 -0.000001212 0.000004679 -0.000000452 -0.000003648 -0.000001383 -0.000002453 -0.000002571 316.5695609999998 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000151092 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H19ClNO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.5695609999998 0 1 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16007.inp" -scrdir="/scratch/" chk=000151092-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 000151092 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000058 0.093403 0.027073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.059395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.7416426322 264 604 264 88 88 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 0 316.5695609999998 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.194267 0.000000 8.558964 1.749002 0.000000 9.505800 1.745490 2.756595 0.000000 8.425847 1.587142 2.747719 2.824806 0.000000 6.978982 8.511647 7.494540 9.577777 9.419487 0.000000 5.719587 7.799300 6.925942 9.177982 8.365568 2.281377 0.000000 6.399367 7.567979 6.559472 8.775674 8.348887 1.292116 1.291636 0.000000 5.381039 2.828695 3.444021 4.190623 3.425622 6.885807 5.946938 5.945947 0.000000 6.734657 1.864388 2.881090 2.783162 2.962637 7.691993 7.081135 6.855614 1.543722 0.000000 4.234771 4.229586 4.853509 5.331633 4.869147 6.692830 5.878858 5.918173 1.546444 2.553039 0.000000 2.820909 5.387808 5.826787 6.698219 5.756721 6.354992 5.187132 5.532329 2.564483 3.934894 1.549771 0.000000 9.302382 2.816503 1.481521 3.063119 4.084601 7.298402 7.183605 6.559338 4.356520 3.589466 5.537081 6.614079 0.000000 9.609176 4.096809 2.424812 4.581022 5.146701 6.526834 6.525719 5.819424 5.166393 4.768284 6.283369 7.113203 1.541327 0.000000 1.892042 6.721286 7.206603 7.869090 7.166143 6.665087 5.722480 6.074362 3.919428 5.093588 2.541134 1.529363 7.855460 8.349248 0.000000 8.526560 4.583543 3.023116 5.413491 5.604856 5.038648 5.037461 4.300790 4.759547 4.774171 5.663722 6.254595 2.556593 1.519035 7.412520 0.000000 8.640349 5.668223 4.251805 6.334271 6.833390 4.184186 4.803238 3.779246 5.478580 5.518946 6.065846 6.607385 3.524128 2.554034 7.541993 1.420348 0.000000 7.613743 4.467200 3.072509 5.694206 5.183466 4.807762 4.185251 3.782358 4.176773 4.600326 5.124061 5.441568 3.282067 2.554641 6.697222 1.422093 2.446682 0.000000 7.897083 6.487482 5.218448 7.335422 7.573483 2.776023 3.651536 2.494461 5.679664 6.037860 5.986291 6.241939 4.731536 3.855042 7.003959 2.465048 1.409041 2.835870 0.000000 6.746225 5.456686 4.299995 6.782898 6.109121 3.654380 2.778127 2.496921 4.421699 5.200863 5.017907 4.976765 4.549578 3.852382 6.074504 2.461919 2.829737 1.407948 2.469028 0.000000 6.911484 6.373078 5.212977 7.510867 7.235169 2.381123 2.380501 1.483320 5.179688 5.874414 5.465477 5.422515 5.125729 4.336199 6.244272 2.817479 2.423297 2.427192 1.411345 1.412941 0.000000 5.432096 2.963693 3.790388 4.473279 3.003921 7.615549 6.397296 6.578720 1.107322 2.178690 2.181678 2.774610 4.956613 5.763627 4.196882 5.435573 6.306376 4.670645 6.510118 4.923309 5.865074 0.000000 5.507831 3.042264 3.052144 4.519679 3.701354 6.003299 5.032136 4.997391 1.107047 2.184922 2.182306 2.812402 3.911929 4.430699 4.226510 3.829456 4.576480 3.116901 4.732123 3.322649 4.155110 1.779200 0.000000 6.916516 2.413195 3.797484 2.898399 3.237602 8.611673 7.994682 7.812634 2.199591 1.104953 2.799812 4.232418 4.478620 5.770135 5.216975 5.858366 6.559722 5.701857 7.061159 6.262376 6.905766 2.556846 3.110421 0.000000 7.027861 2.438551 2.980736 2.907308 3.832840 7.237358 6.955671 6.541164 2.208092 1.104769 2.854579 4.301196 3.211357 4.373413 5.301750 4.361426 4.891265 4.473568 5.454114 5.076815 5.517884 3.110808 2.541297 1.788398 0.000000 4.516826 4.485298 5.437366 5.377747 5.031984 7.728746 6.951236 7.001437 2.181578 2.759910 1.109723 2.185660 6.139531 7.065118 2.769916 6.595757 7.017982 6.126568 7.010379 6.107204 6.556639 2.545822 3.096086 2.546721 3.160116 0.000000 4.559780 4.563132 4.968295 5.457957 5.489658 6.119472 5.677489 5.510293 2.185518 2.801762 1.109652 2.190296 5.358270 6.041879 2.777185 5.353556 5.520981 5.032166 5.393114 4.884548 5.063395 3.098566 2.524786 3.145628 2.653129 1.780316 0.000000 3.001097 5.527595 5.631705 6.939927 5.939157 5.394059 4.095532 4.501631 2.807699 4.253899 2.192764 1.106667 6.364737 6.630680 2.165183 5.608769 5.912559 4.697370 5.419797 4.043095 4.469605 3.105313 2.601638 4.792773 4.514959 3.104754 2.550513 0.000000 2.951638 5.453176 6.040804 6.864711 5.510674 7.170360 5.738594 6.241636 2.796576 4.215193 2.185867 1.106483 7.025373 7.567097 2.163723 6.798927 7.324649 5.851631 7.027943 5.457750 6.109547 2.548319 3.153630 4.410769 4.818692 2.535286 3.103086 1.779492 0.000000 8.868178 3.007512 2.142788 3.079890 4.496922 6.967096 7.052699 6.347050 4.077129 3.206681 5.023019 6.209240 1.109082 2.199099 7.312011 2.772633 3.370097 3.584384 4.476267 4.638403 4.988117 4.867971 3.737538 4.051656 2.527664 5.586679 4.670270 6.029795 6.753930 0.000000 10.292949 3.129683 2.119335 2.836416 4.300259 8.332454 8.272355 7.628347 5.181753 4.197448 6.392892 7.556065 1.105372 2.188730 8.794290 3.504212 4.403676 4.296157 5.695938 5.609925 6.179789 5.700706 4.871366 4.919297 3.852212 6.876988 6.238338 7.382297 7.918724 1.798671 0.000000 10.094885 4.297383 2.572185 4.886174 5.047939 7.120258 6.882841 6.309165 5.612471 5.289476 6.870997 7.608300 2.148454 1.105564 8.938705 2.171842 3.364879 2.777392 4.564411 4.143504 4.849690 6.027935 4.857176 6.277563 5.090374 7.650642 6.775860 7.097845 7.930372 3.084228 2.523068 0.000000 10.444707 4.938493 3.369562 5.110498 6.077867 6.822561 7.147590 6.294042 6.083512 5.558599 7.100901 7.988396 2.151600 1.106518 9.139947 2.167158 2.654673 3.451258 4.056975 4.619871 4.836308 6.755949 5.387037 6.505844 5.009192 7.855427 6.734181 7.507105 8.518994 2.573919 2.429942 1.782520 0.000000 2.424930 6.935184 7.656539 7.952611 7.326970 7.703725 6.818298 7.137355 4.257220 5.251336 2.820082 2.199949 8.334078 8.989560 1.101390 8.177879 8.352754 7.520677 7.914835 7.021211 7.232940 4.443180 4.802266 5.139754 5.520389 2.593500 3.146468 3.101951 2.543913 7.752675 9.197493 9.588529 9.774217 0.000000 2.425635 7.031639 7.363759 8.067974 7.684374 6.047962 5.455101 5.640032 4.295091 5.329598 2.868210 2.201776 7.815304 8.233671 1.101074 7.224764 7.151322 6.656925 6.520761 5.967812 5.891386 4.807140 4.474698 5.528080 5.309028 3.210925 2.656751 2.516639 3.099744 7.167583 8.774808 8.924237 8.925695 1.807207 0.000000 10.311565 2.329647 3.277434 0.991298 2.923785 10.433151 9.968290 9.595058 4.986389 3.655025 6.189681 7.510065 3.630802 5.076984 8.717456 6.063531 7.065990 6.331552 8.130925 7.493284 8.297391 5.113184 5.312687 3.676443 3.885588 6.189127 6.393797 7.760022 7.580159 3.849965 3.168941 5.208993 5.569508 8.769817 8.975015 0.000000 9.504563 6.115295 4.716855 6.496963 7.394622 4.839528 5.772679 4.658879 6.199772 6.012871 6.758659 7.440109 3.679501 2.757621 8.307780 2.180438 1.096241 3.441026 2.167276 3.925955 3.417318 7.082099 5.397475 6.992780 5.251826 7.634501 6.118137 6.821393 8.202180 3.429660 4.363432 3.653644 2.409981 9.061612 7.845487 7.203000 0.000000 7.787490 3.954264 2.609662 5.324092 4.397717 5.780748 4.849246 4.667336 3.999861 4.414861 5.180314 5.506253 3.241008 2.747383 6.895928 2.174381 3.435070 1.094060 3.929870 2.173531 3.424016 4.261372 3.017775 5.480028 4.524804 6.108635 5.304393 4.855632 5.720322 3.778889 4.153263 2.626541 3.791762 7.649921 7.023044 5.848856 4.340941 0.000000 8.250358 7.420682 6.206910 8.161563 8.574305 2.430360 3.973372 2.691178 6.501782 6.837795 6.617946 6.836255 5.599981 4.746586 7.403316 3.465713 2.194327 3.928696 1.093177 3.449178 2.169395 7.388177 5.618206 7.808584 6.159246 7.610015 5.901885 6.027953 7.705392 5.225867 6.511153 5.507804 4.766308 8.315236 6.780906 8.985293 2.525076 5.022747 0.000000 6.203844 5.786626 4.816988 7.277031 6.195284 3.975433 2.432424 2.692859 4.470749 5.501767 5.010849 4.672316 5.330776 4.744321 5.786134 3.462867 3.922740 2.191674 3.448387 1.093376 2.169913 4.770818 3.413345 6.505650 5.566483 6.094065 5.066722 3.670733 4.997295 5.470352 6.380812 4.890559 5.595085 6.762156 5.819265 7.955440 5.018913 2.534015 4.333223 0.000000 C13H19ClNO5P 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 0 316.5695609999998 AuxInfo=1/0/N:11,12,9,17,18,19,20,14,15,13,10,16,21,1,8,6,7,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1,19.1,21.4/rA:40ClP4OOO1O1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2s9;s9;s11;s3;s13;s1s12;s14;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2170879 0.1596022 0.0993552 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= 14878 NPrTT= 73649 LenC2= 12475 LenP2D= 37758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1736.81250256038 -1736.01835317427 0.794149386117 -1729.96861752233 6.049735651934 -1729.96835839771 0.000259124626 -1722.76721829682 7.201140100892 -1711.79956070277 10.967657594044 -1724.55407640748 -12.754515704712 -1736.18189539815 -11.627818990666 -1729.03830319761 7.143592200540 -1734.51267799466 -5.474374797044 -1737.30129099780 -2.788613003141 -1737.48101217313 -0.179721175333 -1737.52843202444 -0.047419851308 -1737.53261805837 -0.004186033932 -1737.54771113585 -0.015093077477 -1737.55197790368 -0.004266767833 -1737.55211909178 -0.000141188099 -1737.55241329013 -0.000294198348 -1737.55265675588 -0.000243465756 -1737.55275937685 -0.000102620967 -1737.55277713407 -0.000017757216 -1737.55277898007 -0.000001846005 -1737.55277923839 -0.000000258318 -1737.55277925181 -0.000000013421 -1737.55277925569 -0.000000003880 -1737.55277925630 -0.000000000607 -1737.55277925636 -0.000000000065 -1737.55277925636 0.000000000005 -1737.55277926 28 1.730771714916e+03 -7.967208302140e+03 2.561142165335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134239. 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= 34980 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= 1.55D-14 1.00D-09 XBig12= 5.06D+02 1.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.51D+02 5.06D+00. 120 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 8.40D-01 1.01D-01. 120 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.09D-03 4.25D-03. 85 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.72D-07 4.31D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.94D-11 5.54D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.49D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.487 -13.149 172.707 -10.220 -27.594 160.556 451.709 -22.883 294.847 -30.164 -110.463 380.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3176.900S Sat Sep 2 19:21:57 2017 -100.68033 -76.50460 -18.80774 -18.80282 -18.80269 -18.80147 -18.75324 -14.21355 -9.98234 -9.98079 -9.95660 -9.95271 -9.94503 -9.94492 -9.94324 -9.94076 -9.93515 -9.93413 -9.92551 -9.92037 -9.91469 -9.15903 -6.98477 -6.97117 -6.97098 -6.47562 -4.69311 -4.69212 -4.68950 -1.11178 -0.97854 -0.95642 -0.94227 -0.88870 -0.82430 -0.77400 -0.76424 -0.75205 -0.71517 -0.71203 -0.70213 -0.65017 -0.63794 -0.59090 -0.58523 -0.57625 -0.54728 -0.54454 -0.54035 -0.50118 -0.49393 -0.47126 -0.46399 -0.46059 -0.45907 -0.44443 -0.43262 -0.43090 -0.42421 -0.41610 -0.40793 -0.40497 -0.40107 -0.38931 -0.38106 -0.37869 -0.36531 -0.35496 -0.35385 -0.34299 -0.33739 -0.33106 -0.32873 -0.32243 -0.31790 -0.31476 -0.30583 -0.28661 -0.27254 -0.26533 -0.26002 -0.25912 -0.25748 -0.25312 -0.24758 -0.24593 -0.24421 -0.24079 -0.14122 -0.07218 -0.05446 -0.04909 -0.02533 -0.01382 0.02141 0.04706 0.05078 0.05449 0.06051 0.06605 0.06742 0.07777 0.08370 0.09335 0.09919 0.10553 0.11074 0.11668 0.12202 0.12818 0.13314 0.13633 0.14271 0.14900 0.14925 0.15206 0.15711 0.16459 0.16807 0.17153 0.17319 0.18891 0.19588 0.20099 0.20606 0.20797 0.21571 0.21973 0.22020 0.24187 0.25964 0.26148 0.27658 0.27867 0.28360 0.29031 0.29489 0.29646 0.30253 0.30869 0.31757 0.32062 0.32839 0.33341 0.34358 0.34850 0.35656 0.36465 0.36623 0.37545 0.37897 0.38733 0.39718 0.40332 0.41100 0.41685 0.41860 0.43333 0.44056 0.44960 0.45236 0.45601 0.47084 0.47547 0.49012 0.50535 0.51560 0.52142 0.53561 0.54592 0.55198 0.56386 0.59385 0.59682 0.60692 0.62332 0.63450 0.64387 0.64658 0.67078 0.67866 0.68625 0.71534 0.71601 0.72579 0.73319 0.73600 0.74694 0.75045 0.76967 0.80051 0.82094 0.82633 0.83502 0.84558 0.86220 0.87219 0.88379 0.89709 0.90101 0.91520 0.92758 0.95131 0.96412 0.96759 0.98392 0.99160 1.00407 1.01614 1.03120 1.04085 1.05086 1.05485 1.06651 1.10101 1.10362 1.11449 1.12102 1.14290 1.15698 1.16574 1.18025 1.21237 1.24760 1.26547 1.32950 1.33917 1.38132 1.41301 1.46478 1.47552 1.54077 1.56429 1.71130 1.73895 4.63751 4.68903 4.72518 5.91118 5.91290 5.93197 6.27974 8.69239 22.26428 22.46504 22.47982 22.52760 22.54339 22.54679 22.59108 22.59835 22.63348 22.63977 22.65357 22.68086 22.74788 31.34041 41.39644 41.44591 41.47965 41.51956 41.55049 166.64734 217.56969 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 Cl P O O O O O N 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 -0.068269 1.264756 -0.529613 -0.686542 -0.606872 -0.209936 -0.205811 0.025216 -0.310041 -0.788391 -0.352818 -0.318394 -0.226845 -0.565711 -0.601723 0.474000 -0.397251 -0.333482 -0.353423 -0.371124 0.369159 0.236787 0.233144 0.291414 0.262749 0.193841 0.198084 0.228530 0.224715 0.208526 0.233823 0.246365 0.218263 0.257139 0.261792 0.394914 0.244589 0.282238 0.286305 0.289898 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 Cl P O O O O O N C C C C C C C C C C C C C -0.068269 1.264756 -0.529613 -0.291629 -0.606872 -0.209936 -0.205811 0.025216 0.159890 -0.234228 0.039106 0.134852 0.215505 -0.101083 -0.082792 0.474000 -0.152663 -0.051244 -0.067118 -0.081226 0.369159 0.00000 2.84457935e+00 1.77634240e-01 -1.86928769e+00 2.63487476e+02 -1.31489308e+01 1.72707184e+02 -1.02196546e+01 -2.75938810e+01 1.60555986e+02 -10.5931 -3.6612 -0.0018 -0.0016 -0.0015 3.0701 5.3585 6.8801 19.8700 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 -8.6174 6.5590 19.7137 30.3424 34.8905 48.0431 60.0169 68.8946 70.4394 101.4369 117.2500 125.1797 131.3602 133.8521 166.5172 175.6958 203.2571 222.0382 238.5372 248.6908 304.4457 321.0819 330.7912 343.7006 344.9927 368.2187 407.3196 409.5801 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