Gaussian 09 GINC-KIMIK2069 CBGUSER 000290249 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5879.inp" -scrdir="/scratch/" chk=000290249.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290249 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 6 7 8 6 9 11 12 7 10 13 14 18 19 20 21 15 16 17 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.2043 1.207 1.4963 1.4969 1.5119 1.5578 1.5406 1.5301 1.5364 1.5581 1.5382 1.5304 1.534 1.1127 1.1111 1.1142 1.1118 1.5411 1.5431 1.5448 1.5453 1.103 1.0932 1.0993 1.0995 1.0981 1.0946 1.1008 1.097 1.0944 1.0979 1.0983 1.0936 1.103 1.0939 1.095 1.0964 1.0974 1.0937 1.0936 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 6 6 6 9 9 11 7 7 7 10 10 13 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 15 15 16 1 1 4 2 2 5 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 4 18 19 18 19 19 5 20 21 20 21 21 15 16 17 16 17 17 4 10 10 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.9006 115.0392 113.5081 110.295 111.1553 109.4724 108.9021 106.1906 110.7063 107.357 111.3597 109.0127 109.6698 108.9886 110.3757 109.8254 111.8956 111.7704 109.5758 108.3958 105.2297 110.8202 110.1174 112.5385 107.6025 109.4455 106.0969 109.0108 107.8312 112.3509 108.4025 109.411 109.7453 124.8124 120.9624 114.1954 124.3974 120.1323 115.3961 110.8234 111.9381 111.1277 108.0628 106.798 107.8818 112.1034 111.2465 111.5523 106.8399 107.8024 107.0237 111.3328 111.8565 111.4745 107.124 107.1677 107.6354 111.0178 111.632 111.9798 106.2083 107.4076 108.3264 110.6701 111.2381 112.356 107.731 107.1935 107.4317 112.201 110.7639 111.1683 107.0511 107.5827 107.8634 111.9078 110.9803 112.1143 107.1465 107.4445 106.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 3 3 3 16 16 16 17 17 17 3 3 3 15 15 15 17 17 17 3 3 3 15 15 15 16 16 16 1 1 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 4 18 19 4 18 19 5 20 21 5 20 21 15 16 17 15 16 17 3 18 19 3 18 19 3 18 19 1 10 1 10 1 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 20 21 3 20 21 3 20 21 2 9 2 9 2 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 5 2 5 103.1447 -18.7763 -136.5101 -126.3399 111.7392 -5.9947 -85.6784 155.3845 37.2393 143.0095 24.0723 -94.0729 52.601 170.0899 -68.8475 -178.1577 -60.6687 60.3939 -41.8684 81.4256 -164.2386 79.0264 -157.6796 -43.3438 -158.3611 -35.0671 79.2687 144.1718 -37.8075 21.9399 -160.0395 -97.3078 80.7128 -50.3823 70.3354 -168.9663 71.3281 -167.9542 -47.2559 -172.2798 -51.5621 69.1362 65.1192 -175.3174 -55.8916 -53.9425 65.6209 -174.9533 -172.0012 -52.4378 66.988 55.7496 176.1937 -68.9408 -64.3102 56.1338 170.9994 173.6719 -65.8841 48.9815 102.1665 -74.6932 -136.7042 46.4361 -15.7715 167.3688 49.7964 169.6134 -69.8179 -68.8873 50.9297 171.4984 171.0219 -69.161 51.4076 176.2075 -65.4947 56.162 -66.9032 51.3945 173.0513 53.5966 171.8943 -66.4489 45.8866 165.6119 -73.9003 -71.2404 48.4849 168.9727 169.107 -71.1677 49.3201 63.3563 -56.2104 -176.1187 -178.7622 61.6712 -58.2371 -59.3193 -178.886 61.2057 56.8657 176.5051 -63.944 -64.3536 55.2857 174.8367 176.8232 -63.5374 56.0135 95.914 -87.0819 -82.1909 94.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 11033 LenP2D= 36396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.82D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00218 0.00241 0.00274 0.00284 0.00312 0.00363 0.00374 0.00502 0.00727 0.00755 0.01369 0.01573 0.02409 0.03123 0.03716 0.04329 0.04425 0.04536 0.04835 0.05135 0.05203 0.05301 0.05390 0.05439 0.05449 0.05465 0.05471 0.05491 0.05543 0.05565 0.05599 0.05620 0.05653 0.05659 0.05671 0.05712 0.05805 0.06338 0.06392 0.07508 0.07850 0.09355 0.09515 0.09614 0.09722 0.12359 0.13537 0.14905 0.15040 0.15283 0.15695 0.15865 0.15920 0.15934 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16026 0.16039 0.16063 0.16101 0.16136 0.16303 0.16374 0.17513 0.18441 0.22883 0.23933 0.24785 0.25179 0.25733 0.26504 0.27371 0.28003 0.28177 0.28355 0.28780 0.28921 0.29097 0.29187 0.29424 0.30278 0.32040 0.32322 0.32381 0.32423 0.32969 0.33324 0.33529 0.33579 0.33715 0.33759 0.33861 0.33892 0.33902 0.33973 0.33994 0.34064 0.34233 0.34295 0.34319 0.34354 0.34370 0.34394 0.34424 0.34448 0.34630 0.35203 0.36341 0.39164 0.83020 1.01994 RFO step: Lambda=-2.21792993D-07. 1 2 0.00115287 0.00000096 0.00000089 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.37891 2.38669 2.81922 2.80043 2.87969 2.95787 2.90690 2.91835 2.95383 2.99108 2.89556 2.92993 2.91933 2.10662 2.08546 2.08079 2.11125 2.93142 2.93822 2.94704 2.90762 2.08450 2.09011 2.08429 2.08757 2.08562 2.09109 2.08499 2.08617 2.09042 2.08639 2.08496 2.08962 2.08614 2.08820 2.08496 2.08729 2.08724 2.08726 2.08947 2.08935 2.08910 1.94203 2.03110 2.00214 1.91921 1.95778 1.89275 1.90852 1.85976 1.92325 1.85503 1.91100 1.89010 1.94069 1.91982 1.94436 2.00000 1.91891 1.93159 1.89528 1.86210 1.84910 2.00927 1.91221 1.95050 1.83616 1.87130 1.87680 1.91899 1.91301 1.94610 1.85965 1.91476 1.90931 2.16240 2.08953 2.02982 2.16374 2.07487 2.04349 1.93026 1.92428 1.92486 1.89880 1.88557 1.89924 1.95006 1.92661 1.90974 1.89005 1.89550 1.89065 1.93774 1.94668 1.90575 1.89158 1.88909 1.89157 1.93050 1.94407 1.92257 1.87567 1.88805 1.90142 1.92866 1.90650 1.97561 1.89103 1.88762 1.87188 1.97531 1.92445 1.90752 1.89893 1.86469 1.89032 1.94422 1.93221 1.93513 1.88037 1.88743 1.88220 1.70750 -0.43263 -2.46939 -2.23816 1.90490 -0.13186 -1.36007 2.85846 0.78013 2.57142 0.50676 -1.57156 0.99229 3.03096 -1.13545 -2.98058 -0.94190 1.17486 -0.85020 1.30266 -2.99444 1.27766 -2.85267 -0.86659 -2.87743 -0.72457 1.26151 2.68164 -0.51794 0.52474 -2.67484 -1.55367 1.52994 -0.96090 1.13985 -3.04553 1.17305 -3.00939 -0.91158 -3.07149 -0.97075 1.12706 1.09398 -3.08490 -1.00581 -0.97135 1.13295 -3.07114 -3.04013 -0.93583 1.14327 0.98604 3.09278 -1.19601 -1.11175 0.99500 2.98939 3.04820 -1.12824 0.86616 1.75316 -1.33777 -2.45158 0.74067 -0.28925 2.90300 0.87991 2.99152 -1.20157 -1.16472 0.94689 3.03699 2.97016 -1.20142 0.88868 3.08646 -1.11189 1.00006 -1.17631 0.90852 3.02047 0.98388 3.06871 -1.10252 1.07389 -3.13050 -1.04623 -0.99790 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-0.00103 -0.00099 -0.00117 -0.00122 -0.00118 0.00168 0.00168 0.00175 0.00183 0.00183 0.00190 0.00173 0.00173 0.00180 0.00241 0.00264 0.00251 0.00209 0.00232 0.00219 0.00200 0.00223 0.00211 -0.00062 -0.00047 -0.00047 -0.00048 -0.00033 -0.00034 -0.00023 -0.00008 -0.00009 0.00071 0.00077 0.00048 0.00054 2.37879 2.38655 2.81938 2.80073 2.87976 2.95811 2.90666 2.91826 2.95369 2.99104 2.89548 2.93008 2.91934 2.10660 2.08551 2.08075 2.11123 2.93123 2.93846 2.94698 2.90755 2.08445 2.09007 2.08432 2.08757 2.08560 2.09107 2.08501 2.08617 2.09037 2.08639 2.08496 2.08960 2.08607 2.08821 2.08500 2.08716 2.08722 2.08720 2.08942 2.08937 2.08904 1.94184 2.03107 2.00189 1.91892 1.95754 1.89282 1.90860 1.85992 1.92348 1.85513 1.91100 1.89019 1.94057 1.91989 1.94423 1.99957 1.91911 1.93185 1.89520 1.86226 1.84900 2.00912 1.91235 1.95058 1.83619 1.87135 1.87664 1.91882 1.91311 1.94625 1.85934 1.91472 1.90955 2.16252 2.08931 2.02992 2.16367 2.07487 2.04357 1.93007 1.92445 1.92501 1.89873 1.88553 1.89921 1.95000 1.92665 1.90980 1.89003 1.89550 1.89062 1.93767 1.94667 1.90578 1.89141 1.88925 1.89161 1.93052 1.94406 1.92267 1.87563 1.88800 1.90140 1.92865 1.90652 1.97565 1.89103 1.88756 1.87190 1.97541 1.92431 1.90784 1.89879 1.86456 1.89033 1.94417 1.93233 1.93508 1.88045 1.88737 1.88216 1.70819 -0.43168 -2.46860 -2.23807 1.90524 -0.13168 -1.36052 2.85797 0.77970 2.57146 0.50676 -1.57151 0.99356 3.03183 -1.13412 -2.97990 -0.94163 1.17561 -0.84979 1.30296 -2.99421 1.27781 -2.85262 -0.86660 -2.87710 -0.72434 1.26167 2.68053 -0.51881 0.52406 -2.67528 -1.55475 1.52909 -0.96062 1.14002 -3.04518 1.17287 -3.00968 -0.91169 -3.07130 -0.97066 1.12732 1.09390 -3.08501 -1.00589 -0.97122 1.13305 -3.07101 -3.04032 -0.93604 1.14308 0.98546 3.09232 -1.19662 -1.11224 0.99461 2.98886 3.04781 -1.12852 0.86573 1.75395 -1.33705 -2.45080 0.74138 -0.28867 2.90352 0.88023 2.99157 -1.20143 -1.16445 0.94689 3.03707 2.97051 -1.20133 0.88884 3.08527 -1.11313 0.99885 -1.17729 0.90749 3.01948 0.98271 3.06750 -1.10370 1.07557 -3.12882 -1.04448 -0.99607 1.08273 -3.11612 -3.06128 -0.98248 1.10185 1.34337 -0.78787 -2.86399 -2.86444 1.28750 -0.78862 -0.79583 -2.92707 1.27999 1.09471 -3.09634 -1.00803 -1.03534 1.05680 -3.13808 -3.06917 -0.97703 1.11128 1.57910 -1.61041 -1.50731 1.58637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000022 0.004913 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.752993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 6 7 8 6 9 11 12 7 10 13 14 18 19 20 21 15 16 17 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.2589 1.263 1.4919 1.4819 1.5239 1.5652 1.5383 1.5443 1.5631 1.5828 1.5323 1.5505 1.5448 1.1148 1.1036 1.1011 1.1172 1.5512 1.5548 1.5595 1.5386 1.1031 1.106 1.103 1.1047 1.1037 1.1066 1.1033 1.104 1.1062 1.1041 1.1033 1.1058 1.1039 1.105 1.1033 1.1045 1.1045 1.1045 1.1057 1.1056 1.1055 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 6 6 6 9 9 11 7 7 7 10 10 13 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 15 15 16 1 1 4 2 2 5 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 4 18 19 18 19 19 5 20 21 20 21 21 15 16 17 16 17 17 4 10 10 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.27 116.3733 114.714 109.9624 112.1726 108.4466 109.3499 106.5561 110.1944 106.2854 109.4924 108.2948 111.1933 109.9976 111.4039 114.5917 109.9452 110.672 108.5914 106.6907 105.9454 115.1228 109.5616 111.7553 105.2044 107.2178 107.5327 109.9499 109.6075 111.5036 106.5498 109.7078 109.3953 123.8965 119.7211 116.2999 123.9732 118.8816 117.0833 110.5959 110.2531 110.2863 108.7931 108.0352 108.8184 111.7303 110.3865 109.4198 108.2917 108.6041 108.3265 111.0242 111.5366 109.1913 108.3795 108.2369 108.3788 110.6094 111.387 110.1549 107.4681 108.1775 108.9434 110.5042 109.2342 113.1939 108.3483 108.1528 107.2507 113.1771 110.2629 109.2931 108.8009 106.8391 108.3071 111.3957 110.7076 110.8751 107.7373 108.1419 107.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 3 3 3 16 16 16 17 17 17 3 3 3 15 15 15 17 17 17 3 3 3 15 15 15 16 16 16 1 1 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 4 18 19 4 18 19 5 20 21 5 20 21 15 16 17 15 16 17 3 18 19 3 18 19 3 18 19 1 10 1 10 1 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 20 21 3 20 21 3 20 21 2 9 2 9 2 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 5 2 97.8325 -24.788 -141.4857 -128.2369 109.1426 -7.5551 -77.9263 163.7776 44.6984 147.3315 29.0354 -90.0438 56.8541 173.6614 -65.0568 -170.7746 -53.9672 67.3146 -48.7128 74.6369 -171.5689 73.2045 -163.4458 -49.6517 -164.8644 -41.5147 72.2794 153.6465 -29.6756 30.0654 -153.2568 -89.0188 87.659 -55.0553 65.3085 -174.4959 67.2108 -172.4254 -52.2297 -175.9837 -55.6199 64.5758 62.6802 -176.752 -57.6286 -55.6545 64.9133 -175.9633 -174.1867 -53.6189 65.5045 56.4959 177.2035 -68.5261 -63.6986 57.0091 171.2795 174.649 -64.6433 49.6271 100.4486 -76.6488 -140.4654 42.4372 -16.5731 166.3295 50.415 171.4013 -68.845 -66.7335 54.2528 174.0065 170.1774 -68.8363 50.9174 176.8412 -63.7067 57.2992 -67.3977 52.0544 173.0604 56.3721 175.8242 -63.1698 61.5291 -179.3644 -59.9448 -57.1752 61.9313 -178.6491 -175.4978 -56.3913 63.0283 76.8317 -45.2924 -164.2386 -164.2401 73.6357 -45.3104 -45.7126 -167.8367 73.2172 62.7577 -177.3803 -57.7287 -59.2929 60.569 -179.7793 -175.8371 -55.9752 63.6765 90.4353 -92.3136 -86.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 214.1552999999999 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171070 0.000000 3.687932 3.855731 0.000000 2.437639 3.226260 2.499329 0.000000 3.290853 2.433258 2.515250 3.504088 0.000000 3.622012 3.535713 1.496320 1.557754 3.232341 0.000000 4.112414 3.322150 1.496913 3.403212 1.558114 2.465330 0.000000 4.942766 5.351406 1.511937 3.674620 3.783058 2.537704 2.516390 0.000000 1.204305 2.391120 2.792469 1.540572 2.606352 2.542586 3.189174 4.186566 0.000000 2.398592 1.206994 2.880745 2.590902 1.538236 2.869556 2.494776 4.378829 1.545311 0.000000 2.799454 4.641502 3.178710 1.530148 4.596035 2.547236 4.423916 3.895424 2.498404 3.878817 0.000000 3.253149 3.280221 3.809662 1.536443 4.463441 2.526450 4.466351 4.983253 2.460492 3.203873 2.522799 0.000000 3.095306 3.555176 3.044625 4.049208 1.530385 4.051024 2.550840 4.036660 2.937670 2.508589 4.718157 5.245646 0.000000 4.532524 2.776634 3.847409 4.849468 1.534012 4.485097 2.517586 4.979305 3.910916 2.500988 6.065497 5.549960 2.515957 0.000000 5.126729 6.164908 2.485746 3.703676 4.913289 2.927339 3.850026 1.541097 4.535146 5.183311 3.337082 4.977332 4.986394 6.269460 0.000000 5.367293 6.012526 2.469014 4.744958 3.952170 3.843448 2.954831 1.543120 4.846374 4.930448 4.857305 6.179263 3.732333 5.014692 2.501537 0.000000 6.204799 5.965134 2.539458 4.607627 4.567947 3.154203 3.042831 1.544825 5.281574 5.200833 5.030618 5.639987 5.149864 5.459143 2.518708 2.525554 0.000000 4.158016 3.127668 2.172293 2.196863 3.254732 1.112702 2.503403 3.240142 2.968345 2.804937 3.473865 2.584276 4.415399 4.202374 3.872112 4.519803 3.441577 0.000000 4.456492 4.579517 2.169510 2.180268 4.292303 1.111102 3.328591 2.573644 3.478325 3.971677 2.648451 2.915535 5.021919 5.527689 2.513088 4.065102 2.949500 1.766972 0.000000 4.927624 4.290134 2.151650 4.402122 2.172387 3.396331 1.114232 2.556260 4.142872 3.454916 5.246478 5.550384 2.736223 2.776303 4.048741 2.470358 2.938994 3.499850 4.097658 0.000000 4.775188 3.257365 2.180072 3.721582 2.194824 2.599851 1.111807 3.091997 3.708784 2.801241 4.933662 4.463875 3.501515 2.664938 4.408875 3.779698 3.116072 2.163159 3.377405 1.778927 0.000000 3.045173 5.080807 2.838115 2.181250 4.478350 2.726850 4.190870 3.262383 2.843905 4.121006 1.102982 3.484750 4.351930 6.006143 2.591402 4.015309 4.577192 3.803325 2.802799 4.824208 4.879764 0.000000 3.843995 5.391774 3.769923 2.187735 5.481118 2.898449 5.101145 4.243118 3.461966 4.745590 1.093154 2.727849 5.723727 6.919305 3.415023 5.377513 5.168397 3.751031 2.579178 5.915124 5.471012 1.777427 0.000000 2.497656 4.879815 4.055531 2.182321 5.045671 3.504210 5.168687 4.856028 2.651399 4.180572 1.099331 2.857704 4.985225 6.483316 4.295864 5.646219 6.075414 4.339798 3.719983 5.998483 5.733891 1.768034 1.772431 0.000000 3.573319 2.568832 4.040982 2.200193 4.204625 2.834414 4.330796 5.343894 2.667484 2.862685 3.490002 1.099495 5.216534 5.034807 5.617704 6.501281 5.848042 2.470446 3.416138 5.444132 4.133407 4.349135 3.786022 3.814712 0.000000 3.161552 3.727799 4.651981 2.188431 5.091783 3.495848 5.324771 5.831399 2.752172 3.711867 2.727202 1.098087 5.684408 6.174540 5.689843 6.930143 6.624031 3.656886 3.862498 6.399123 5.422980 3.782225 2.948526 2.626944 1.764713 0.000000 4.249453 4.191426 4.200343 2.189607 5.265550 2.749074 4.991429 5.143206 3.440043 4.138131 2.845006 1.094589 6.106889 6.343730 4.965590 6.495532 5.597908 2.754963 2.724229 6.037330 4.867009 3.806447 2.615848 3.336450 1.772828 1.762869 0.000000 2.736538 4.020527 2.649588 3.595371 2.186242 3.691741 2.734578 3.490251 2.688832 2.841705 3.949843 4.967145 1.100835 3.479712 4.181621 3.200892 4.821334 4.316566 4.534102 2.965701 3.796305 3.426069 4.953839 4.221926 5.168805 5.369586 5.763107 0.000000 2.895353 3.579231 3.970133 4.449212 2.189848 4.767920 3.511417 5.053704 3.077670 2.703757 5.085569 5.493046 1.096984 2.859712 5.875733 4.768365 6.206741 5.095885 5.779006 3.787381 4.356247 4.833871 6.149991 5.127016 5.422843 5.745900 6.461044 1.768147 0.000000 4.159637 4.441070 3.569090 5.009133 2.183124 4.790769 2.892362 4.252602 4.006689 3.471272 5.617116 6.251190 1.094387 2.711993 5.335305 3.584237 5.254809 5.129212 5.692942 2.635268 3.835303 5.114986 6.585757 5.941947 6.200567 6.745885 7.058932 1.766557 1.768750 0.000000 4.554158 2.924046 4.682311 5.348564 2.183301 5.259568 3.487774 5.878961 4.170691 2.809475 6.521554 5.965420 2.723619 1.097939 7.082177 5.825042 6.488590 5.019598 6.345443 3.755905 3.713798 6.506319 7.447730 6.771976 5.418780 6.428019 6.864125 3.780259 2.630904 2.944674 0.000000 5.002326 2.550560 4.158180 4.959327 2.191242 4.501825 2.819578 5.328036 4.215068 2.693601 6.330420 5.397946 3.479923 1.098269 6.620404 5.610501 5.573069 3.956422 5.505286 3.238485 2.515698 6.417529 7.081098 6.803992 4.712303 6.087388 6.109243 4.343045 3.814818 3.768414 1.756370 0.000000 5.366681 3.846911 4.174632 5.620543 2.191999 5.053196 2.746218 5.034917 4.770768 3.470550 6.745106 6.447371 2.838183 1.093578 6.444172 4.820686 5.388006 4.815783 6.015888 2.552031 2.925020 6.539952 7.581293 7.232957 5.985455 7.130653 7.176228 3.795926 3.331416 2.596784 1.766294 1.776906 0.000000 4.405281 5.978969 2.631592 3.333200 4.807335 3.036524 4.061547 2.188945 4.030043 4.934032 2.643613 4.700609 4.650811 6.274361 1.102958 2.842822 3.480393 4.116270 2.821559 4.366078 4.777526 1.696390 2.890296 3.451958 5.449147 5.238482 4.829039 3.703126 5.404407 5.110252 6.954084 6.725080 6.550099 0.000000 6.074011 7.207206 3.436652 4.782911 5.784308 4.000707 4.674013 2.189254 5.565585 6.196140 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6.060441 8.051214 7.489490 7.141046 1.791027 0.000000 5.486042 6.235814 2.811377 3.481857 5.345282 2.732812 4.246913 2.229751 4.681873 5.357142 3.115129 4.450332 5.574702 6.698682 1.103314 3.488620 2.853401 3.636631 1.993913 4.653150 4.648770 2.827971 2.725216 4.165496 5.137808 5.197661 4.130743 4.787006 6.440473 6.016262 7.531319 6.899533 6.944560 1.787431 1.778061 0.000000 6.382797 6.169044 2.946568 5.491379 4.007039 4.359044 2.842538 2.233698 5.578904 5.206828 5.855832 6.829714 4.034831 4.651509 3.472789 1.104548 2.719610 4.744713 4.684758 1.988687 3.441857 5.151176 6.261287 6.759116 6.976448 7.679006 7.077086 3.888354 5.117468 3.600800 5.576215 5.120831 4.165709 3.780841 3.660376 4.387278 0.000000 5.331452 6.009958 2.652897 4.767652 3.821478 4.064017 3.066350 2.197050 4.784420 4.838976 4.756580 6.278733 3.303890 4.885903 2.842062 1.104520 3.499390 4.791290 4.427018 2.589309 4.037331 3.854465 5.273792 5.529712 6.649578 6.945580 6.610769 2.740768 4.296124 3.058699 5.613263 5.575466 4.640407 2.608313 3.248286 3.842646 1.796204 0.000000 6.816071 7.235651 3.455210 5.725742 5.207070 4.702890 4.034589 2.184574 6.114887 6.166872 5.646568 7.109430 4.995183 6.153548 2.587456 1.104532 2.882236 5.374066 4.695287 3.483642 4.708817 4.807050 5.847240 6.568998 7.502353 7.896862 7.184700 4.466271 6.035090 4.705200 7.028293 6.650714 5.801613 2.825530 2.356979 3.649008 1.773937 1.790633 0.000000 6.498131 5.868592 2.844554 4.366967 5.060081 2.870079 3.566814 2.216469 5.354782 5.299768 4.902359 5.045458 5.857077 5.947918 2.799505 3.516964 1.105700 2.980306 2.372804 3.863558 3.364572 4.808641 4.715646 5.993982 5.200645 6.090706 4.734655 5.514548 6.857635 6.115024 6.979376 5.817987 6.051012 3.834522 3.083579 2.661715 3.783706 4.371590 3.853307 0.000000 7.429479 7.046138 3.507787 5.594910 5.662257 4.155404 4.105788 2.207683 6.396771 6.298273 5.879888 6.553916 6.152190 6.472279 2.799386 2.758288 1.105634 4.457258 3.786898 3.916340 4.157504 5.465403 5.762544 6.969453 6.780295 7.544641 6.328978 5.779184 7.237616 6.115317 7.525706 6.530717 6.281987 3.792918 2.536422 3.215471 2.938250 3.819184 2.665146 1.786022 0.000000 6.678474 5.676764 2.797049 5.019087 4.378376 3.489702 2.809389 2.209720 5.549082 5.079450 5.740119 5.911499 5.184623 4.942436 3.514242 2.823847 1.105506 3.438679 3.534125 2.675458 2.570864 5.454738 5.859693 6.784398 5.877733 6.953438 5.891774 5.099395 6.245467 5.169573 6.033519 4.865379 4.775252 4.370766 3.764721 3.867095 2.561234 3.766424 3.336816 1.790511 1.787055 0.000000 0.5873639 0.4305345 0.3224150 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 10993 LenP2D= 36150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.156983042058 -752.328525158836 -0.171542116778 -752.504282232538 -0.175757073703 -751.452252936833 1.052029295705 -752.520725553748 -1.068472616915 -752.635063297406 -0.114337743657 -752.635468605866 -0.000405308461 -752.635603900168 -0.000135294302 -752.635619946113 -0.000016045945 -752.635827218193 -0.000207272080 -752.635827432769 -0.000000214576 -752.635827793797 -0.000000361028 -752.635828218889 -0.000000425092 -752.635828234746 -0.000000015857 -752.635828235494 -0.000000000748 -752.635828235634 -0.000000000140 -752.635828235667 -0.000000000033 -752.635828235688 -0.000000000021 -752.635828236 18 7.496014251874e+02 -4.574407763415e+03 1.661122441146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77365605e+00 -8.78409270e-02 5.59209388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033644315 0.011420525 -0.071225163 0.059044305 -0.003243204 0.054698678 -0.004954930 -0.004969148 0.014689396 -0.002377896 0.005207320 0.000892416 0.006071157 -0.009153647 0.004921627 0.002935870 0.001058261 -0.003170478 -0.005320688 0.002005988 -0.007677392 -0.001591344 -0.001146366 -0.004027526 -0.034955080 -0.012573403 0.067390748 -0.056764074 0.003397029 -0.048696384 0.000502857 -0.000185645 -0.010287493 0.010025919 0.003387234 0.004361446 -0.004072152 0.005771209 -0.009539269 0.006147463 -0.001067318 0.004576044 0.001532097 0.000846002 -0.005591666 0.000967288 0.000323217 -0.002953749 -0.002034814 -0.000571936 0.000699809 0.000167754 -0.002789202 -0.001027323 0.003896509 -0.003084270 -0.002533605 0.007049684 0.005297707 0.000536934 0.001346844 0.001716377 0.001361525 0.005147275 0.000939788 0.000014977 -0.003535084 0.005531145 0.005611316 0.003345634 0.000437130 -0.000877603 0.000881643 -0.002809370 0.002458137 0.002691613 0.002302532 -0.003378203 -0.006101327 0.004372854 0.003675861 -0.000675575 0.001591271 0.000021012 0.004873921 -0.000695126 -0.001232680 -0.003945957 -0.007293104 0.001267694 0.003595606 -0.000720730 -0.002973199 0.000009217 0.000975472 0.004125474 -0.006722575 -0.004336132 -0.001473213 -0.004675149 -0.003001045 -0.000029280 -0.007062227 -0.002013673 -0.000648795 -0.001010084 0.004516089 0.003861011 -0.002049688 -0.004349568 0.000597891 0.002729445 0.002213977 -0.003559387 -0.007275520 0.001056961 0.000343128 0.003117113 0.006188664 0.004930343 -0.006915601 0.001032727 -0.001822779 0.002316237 -0.007586591 0.001689723 0.071225163 0.014469307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.653189185624 -752.653207127577 -0.000017941952 -752.653206466563 0.000000661013 -752.653207243451 -0.000000776888 -752.653207269409 -0.000000025958 -752.653207272519 -0.000000003110 -752.653207272624 -0.000000000105 -752.653207272634 -0.000000000010 -752.653207272650 -0.000000000017 -752.653207273 9 7.487681004377e+02 -4.532970788022e+03 1.640886865702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769963 -18.767806 -14.000598 -9.992425 -9.992084 -9.952788 -9.932434 -9.929868 -9.928787 -9.927660 -9.893948 -9.891948 -9.891089 -9.890504 -9.886635 -9.886070 -9.883244 -0.971842 -0.951586 -0.848737 -0.752094 -0.749098 -0.712545 -0.642573 -0.634287 -0.628072 -0.621449 -0.615192 -0.614972 -0.581578 -0.553544 -0.506035 -0.492301 -0.450156 -0.445945 -0.432780 -0.417408 -0.411806 -0.404927 -0.397104 -0.395612 -0.384030 -0.382131 -0.372908 -0.364742 -0.353539 -0.350335 -0.346249 -0.345113 -0.340320 -0.336341 -0.333461 -0.328305 -0.326254 -0.322081 -0.316272 -0.313743 -0.305728 -0.301709 -0.293717 -0.293064 -0.288419 -0.286186 -0.240543 -0.185956 -0.174739 -0.079293 -0.075670 0.057542 0.076133 0.079163 0.080178 0.084897 0.095478 0.100900 0.102031 0.106465 0.112070 0.116285 0.119021 0.122182 0.133045 0.138923 0.143028 0.146885 0.150931 0.155127 0.156423 0.161197 0.166524 0.170799 0.171287 0.180390 0.183929 0.188069 0.189405 0.194927 0.201138 0.202406 0.206359 0.222593 0.224814 0.232586 0.236202 0.241242 0.251049 0.258983 0.261610 0.269165 0.276779 0.285322 0.286306 0.291633 0.297803 0.305447 0.309243 0.320717 0.323988 0.330757 0.341440 0.349070 0.355855 0.368938 0.371294 0.372882 0.377658 0.390837 0.403049 0.407302 0.409767 0.421796 0.422870 0.439470 0.462159 0.472384 0.480417 0.483614 0.489445 0.497873 0.511068 0.519989 0.532394 0.545464 0.553377 0.568052 0.582202 0.594402 0.599894 0.630549 0.644090 0.665552 0.699272 0.720152 0.746365 0.784639 0.787765 0.821192 0.844378 0.862039 0.876605 0.880493 0.896738 0.915217 0.927617 0.940127 0.943228 0.965974 0.980001 0.984394 1.011405 1.017058 1.023686 1.058390 1.064532 1.074917 1.095333 1.105816 1.112834 1.119248 1.129364 1.131180 1.145956 1.149618 1.157947 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-0.08318 0.69205 -0.28731 -0.04106 0.18950 -0.33893 0.09672 0.01469 0.43586 -0.02369 0.45561 0.31326 0.50886 0.15255 -0.17749 -0.20819 -0.06168 0.08487 0.57667 -0.06600 -0.19687 -0.20748 -0.22163 0.57294 -0.17749 -0.03100 0.39425 -0.00658 0.06887 -0.71657 0.06266 0.07537 0.12161 0.33499 0.08851 -0.44245 -0.29663 -0.55749 -0.85478 0.23887 -0.25867 0.29793 0.06898 0.46709 0.39036 -0.26490 -0.00032 0.84006 -0.65449 -1.03291 -0.64711 1.78595 0.00380 -0.45952 -0.12974 1.22064 -0.42813 0.12377 -0.22033 0.18636 -0.04905 0.76289 -0.44353 0.14749 0.23791 -0.60152 -0.39311 -0.44514 -0.07244 -0.08628 -0.26035 0.48081 0.19785 -0.04804 0.00707 -0.03381 -0.05910 0.00192 -0.02736 -0.01500 -0.10440 -0.07459 0.02083 0.00725 0.03870 0.05235 0.02361 -0.01501 0.03152 0.01446 0.00427 0.00047 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13256 0.85908 0.97986 0.87416 1.05272 1.28131 1.02412 0.31351 0.41217 0.25230 1.13257 0.85908 0.97917 0.87690 1.02564 1.31452 1.01628 0.28926 0.42138 0.27041 1.15937 0.83091 0.81840 0.79735 0.92131 0.89832 1.19026 0.11717 0.04050 0.36978 1.17438 0.81383 0.72862 0.51610 0.85037 0.85491 0.86829 0.00828 -0.00399 -0.02163 1.17438 0.81384 0.72914 0.50702 0.84971 0.85592 0.86990 0.00378 0.00235 -0.04680 1.17433 0.81406 0.72655 0.68943 0.89090 0.86697 0.87155 0.13996 0.09654 0.15207 1.17436 0.81405 0.72928 0.67744 0.87015 0.83292 0.91639 0.11677 0.09211 0.20953 1.17450 0.81403 0.73832 0.45878 0.75616 0.88137 0.86884 0.01025 -0.00292 0.00622 1.17469 0.81357 0.79496 0.41725 0.76185 0.88948 0.78568 0.11470 0.08794 0.06204 1.17468 0.81351 0.79540 0.41365 0.76273 0.91217 0.76562 0.10635 0.10837 0.12400 1.17423 0.81424 0.72354 0.71565 0.92549 0.89411 0.89219 0.21626 0.20326 0.16796 1.17425 0.81425 0.72345 0.71999 0.90987 0.89885 0.89411 0.19113 0.21180 0.19059 1.17424 0.81422 0.72361 0.71642 0.92951 0.93249 0.84837 0.24677 0.21380 0.13056 1.17423 0.81428 0.72312 0.71636 0.92035 0.86348 0.92741 0.21026 0.15960 0.23233 1.17426 0.81421 0.72491 0.70949 0.91528 0.87776 0.91332 0.20468 0.15002 0.21796 1.17426 0.81421 0.72450 0.71473 0.91849 0.88973 0.89755 0.24282 0.17075 0.19842 1.17426 0.81428 0.72481 0.69722 0.90820 0.91851 0.87791 0.19825 0.24482 0.14919 0.51343 0.27349 0.51672 0.27342 0.51806 0.25670 0.51259 0.27369 0.51097 0.25901 0.51069 0.29028 0.50782 0.24486 0.50880 0.24069 0.50915 0.25349 0.50931 0.27760 0.50871 0.24815 0.50919 0.25294 0.51031 0.28457 0.50892 0.25910 0.50857 0.24937 0.51026 0.28369 0.51063 0.26642 0.51048 0.28040 0.51476 0.27538 0.51372 0.27758 0.50919 0.25147 0.51096 0.26734 0.51240 0.27013 0.50973 0.27422 0.51294 0.25792 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 41 42 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.181801 -0.185213 -0.143374 0.210846 0.240755 -0.422343 -0.432997 0.294448 0.097836 0.023504 -0.726934 -0.728301 -0.729994 -0.741421 -0.701878 -0.745453 -0.707439 0.213083 0.209856 0.225235 0.213723 0.230015 0.199034 0.247316 0.250506 0.237353 0.213094 0.243134 0.237877 0.205118 0.231979 0.242060 0.206047 0.222951 0.209114 0.209853 0.208699 0.239344 0.221705 0.217473 0.216051 0.229140 0.00000 -2.00634855e+00 -9.14700428e-02 3.59926793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0996 -0.2325 0.9148 5.1863 -114.6658 -99.4188 -110.8550 -0.1370 0.4369 4.5273 -6.3526 8.8944 -2.5418 -0.1370 0.4369 4.5273 -14.9790 -3.3194 21.2812 15.3662 -1.4527 1.8405 -0.4120 -2.7730 8.6941 9.1534 -2673.3762 -1893.2923 -791.0271 3.0648 2.6249 17.7492 7.0628 11.5971 -0.7055 -754.2758 -621.6180 -454.8446 26.2350 -9.6478 -6.1086 0 -752.6532073 5.656E-9 3.765E-5 -4.7229954,6.6127732,-1.8897778,-0.1018662,0.3248563,3.3659306 C01 [X(C14H25N1O2)] -2.0063485 -0.09147 0.3599268 @ -0.000045691 -0.000051006 0.000061697 -0.000078896 0.000005959 -0.000088597 0.000033893 0.000135413 -0.000128032 0.000142077 0.000005175 -0.000073169 0.000008247 0.000036216 0.000098527 -0.000066106 -0.000028591 0.000081511 0.000003513 -0.000087688 0.000039664 0.000018135 -0.000016444 0.000078748 -0.000003815 0.000079090 0.000012625 0.000061560 -0.000018104 0.000024045 -0.000015658 -0.000013021 0.000026211 -0.000028063 -0.000008858 -0.000037110 -0.000016726 -0.000060051 -0.000032784 -0.000023116 0.000003151 -0.000019491 0.000000656 -0.000079827 -0.000031079 -0.000079992 0.000006421 -0.000045656 -0.000009141 0.000045095 -0.000007893 0.000012740 0.000030332 -0.000002440 0.000005494 0.000008724 0.000024599 0.000027804 0.000004396 0.000031610 -0.000002112 -0.000012457 -0.000002128 0.000009381 -0.000008911 0.000010085 0.000003597 -0.000010986 -0.000028814 0.000000612 0.000002244 -0.000018327 -0.000000844 -0.000001899 -0.000008430 0.000002158 -0.000003044 -0.000002648 0.000014668 0.000001944 -0.000012775 0.000011096 0.000005015 -0.000000325 -0.000001488 0.000002384 0.000003896 0.000007907 0.000007532 0.000013248 -0.000004973 -0.000009856 0.000012375 0.000004031 0.000004720 0.000009956 0.000006956 -0.000001102 0.000021662 -0.000007323 -0.000004678 0.000024781 0.000003840 0.000003515 0.000000398 0.000005626 0.000019788 -0.000005466 -0.000021014 0.000041138 -0.000040845 0.000010882 -0.000021431 0.000027481 0.000012657 -0.000039739 -0.000004094 0.000014791 -0.000004804 -0.000016228 -0.000005055 0.000001528 0.000009372 -0.000012309 0.000032717 -0.000006161 214.1552999999999 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290249 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11664.inp" -scrdir="/scratch/" chk=000290249-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290249 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000223 0.000047 0.006431 0.001804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.994584e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.6626101405 220 508 220 66 66 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 42 42 42 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 0 0 214.1552999999999 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.827499 2.746982 1.103662 5.733386 6.324156 5.827340 7.117028 6.589954 3.670876 3.799324 6.444027 5.511029 3.789232 3.010300 2.578570 1.789897 0.000000 4.238307 4.395514 4.204279 2.194977 5.359189 2.742512 5.044797 5.091155 3.456439 4.259681 2.829743 1.106558 6.130398 6.514103 4.951208 6.512896 5.439347 2.826755 2.591372 6.072084 4.979055 3.811649 2.585993 3.261355 1.795770 1.791801 0.000000 2.923730 4.103290 2.706784 3.515648 2.201972 3.620554 2.729735 3.650062 2.728196 2.861885 3.772116 4.965297 1.103329 3.514097 4.255272 3.535604 5.009864 4.238947 4.470223 2.938392 3.788979 3.146350 4.737551 4.142820 5.241731 5.355678 5.700653 0.000000 3.007630 3.719013 4.066342 4.444104 2.208910 4.758873 3.532759 5.211813 3.133046 2.771224 4.982584 5.601607 1.103954 2.899056 5.984990 5.048549 6.388784 5.068122 5.769613 3.750876 4.366289 4.603639 6.041640 5.097300 5.623606 5.838626 6.535117 1.790016 0.000000 4.320713 4.519434 3.570756 4.963715 2.180638 4.728198 2.856084 4.322029 4.047941 3.491749 5.477218 6.305754 1.106202 2.721272 5.326119 3.748896 5.412824 5.060807 5.637003 2.545037 3.794258 4.870886 6.399040 5.895206 6.336764 6.792113 7.062472 1.790231 1.792339 0.000000 4.579884 2.974979 4.751002 5.387239 2.192318 5.273838 3.512006 5.963141 4.187496 2.834891 6.503572 6.135168 2.783147 1.104071 7.170175 5.945956 6.587735 5.004142 6.356013 3.727182 3.698797 6.384760 7.431493 6.798761 5.668819 6.583842 7.043097 3.834993 2.687693 2.995341 0.000000 5.054104 2.585459 4.174119 5.028681 2.201578 4.523711 2.814142 5.316431 4.242963 2.723276 6.361483 5.600666 3.523131 1.103311 6.654580 5.577334 5.555792 3.958188 5.516037 3.178946 2.466146 6.364546 7.105078 6.868999 4.978547 6.281734 6.333717 4.372844 3.876433 3.768303 1.779769 0.000000 5.430105 3.895323 4.168056 5.635295 2.187801 5.049412 2.742245 5.029034 4.782748 3.481390 6.687076 6.591125 2.831448 1.105777 6.424920 4.775977 5.471001 4.816241 6.015092 2.487224 2.917481 6.388741 7.498333 7.226236 6.207376 7.257542 7.317583 3.785964 3.320603 2.544154 1.789815 1.797819 0.000000 5.075039 6.383280 2.783876 3.811731 4.971679 3.373975 4.120105 2.196522 4.542643 5.269856 3.162453 5.166737 4.705642 6.388117 1.103936 2.699642 3.510250 4.422958 3.176371 4.283207 4.892871 2.298990 3.239168 4.037652 5.886468 5.746081 5.179302 3.759801 5.539379 5.013003 7.110327 6.866189 6.514585 0.000000 6.620716 7.353165 3.472681 4.954026 5.930249 4.041519 4.691736 2.181018 5.879837 6.359242 4.552351 6.108627 5.930487 7.166177 1.105027 2.721677 2.740007 4.878923 3.521865 4.680122 5.207284 3.915697 4.327982 5.543854 6.719226 6.862490 5.876560 5.152660 6.900138 6.060441 8.051213 7.489489 7.141046 1.791027 0.000000 5.486042 6.235814 2.811378 3.481857 5.345282 2.732813 4.246913 2.229751 4.681874 5.357142 3.115129 4.450331 5.574702 6.698682 1.103314 3.488621 2.853401 3.636632 1.993913 4.653150 4.648770 2.827971 2.725215 4.165496 5.137808 5.197660 4.130742 4.787006 6.440473 6.016263 7.531318 6.899533 6.944561 1.787431 1.778061 0.000000 6.382798 6.169044 2.946569 5.491380 4.007039 4.359044 2.842538 2.233698 5.578904 5.206828 5.855832 6.829715 4.034831 4.651509 3.472789 1.104548 2.719610 4.744713 4.684759 1.988687 3.441857 5.151176 6.261287 6.759116 6.976449 7.679006 7.077086 3.888354 5.117469 3.600799 5.576215 5.120831 4.165709 3.780841 3.660377 4.387279 0.000000 5.331452 6.009957 2.652897 4.767652 3.821478 4.064017 3.066349 2.197050 4.784421 4.838976 4.756580 6.278733 3.303890 4.885903 2.842062 1.104520 3.499389 4.791290 4.427018 2.589309 4.037330 3.854465 5.273792 5.529713 6.649578 6.945580 6.610769 2.740768 4.296125 3.058699 5.613263 5.575465 4.640407 2.608314 3.248286 3.842646 1.796204 0.000000 6.816072 7.235651 3.455211 5.725742 5.207070 4.702890 4.034590 2.184574 6.114887 6.166873 5.646568 7.109430 4.995184 6.153549 2.587456 1.104532 2.882236 5.374067 4.695287 3.483643 4.708817 4.807049 5.847239 6.568998 7.502354 7.896862 7.184700 4.466271 6.035091 4.705200 7.028293 6.650715 5.801614 2.825530 2.356979 3.649008 1.773937 1.790633 0.000000 6.498131 5.868591 2.844554 4.366967 5.060080 2.870079 3.566813 2.216468 5.354781 5.299767 4.902359 5.045458 5.857076 5.947918 2.799504 3.516964 1.105700 2.980306 2.372804 3.863557 3.364571 4.808640 4.715645 5.993981 5.200645 6.090706 4.734654 5.514548 6.857635 6.115023 6.979376 5.817987 6.051011 3.834522 3.083579 2.661715 3.783706 4.371590 3.853306 0.000000 7.429479 7.046138 3.507787 5.594910 5.662256 4.155404 4.105788 2.207683 6.396771 6.298273 5.879888 6.553916 6.152189 6.472279 2.799386 2.758287 1.105634 4.457259 3.786898 3.916339 4.157504 5.465403 5.762544 6.969453 6.780295 7.544641 6.328978 5.779184 7.237616 6.115317 7.525706 6.530717 6.281987 3.792918 2.536422 3.215471 2.938250 3.819183 2.665146 1.786022 0.000000 6.678475 5.676764 2.797049 5.019088 4.378376 3.489702 2.809388 2.209720 5.549082 5.079450 5.740120 5.911500 5.184623 4.942436 3.514243 2.823847 1.105506 3.438679 3.534125 2.675458 2.570863 5.454738 5.859693 6.784399 5.877733 6.953438 5.891774 5.099396 6.245467 5.169573 6.033519 4.865378 4.775252 4.370767 3.764722 3.867096 2.561234 3.766424 3.336817 1.790511 1.787055 0.000000 C14H25NO2 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 0 0 214.1552999999999 AuxInfo=1/0/N:15,16,17,11,12,13,14,6,7,9,10,8,4,5,3,1,2/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(13,14)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:42O1O1NCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s4;s2s5s9;s4;s4;s5;s5;s8;s8;s8;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5873639 0.4305345 0.3224150 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 10993 LenP2D= 36150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.181808200478 -752.342837090518 -0.161028890040 -752.460190442557 -0.117353352040 -751.650542816170 0.809647626387 -752.583191541208 -0.932648725038 -752.643558252150 -0.060366710942 -752.652820258521 -0.009262006371 -752.652996261896 -0.000176003376 -752.653022161066 -0.000025899169 -752.653025099269 -0.000002938203 -752.653200826127 -0.000175726858 -752.653201352132 -0.000000526005 -752.653201030281 0.000000321851 -752.653201453722 -0.000000423441 -752.653201460595 -0.000000006874 -752.653201460867 -0.000000000271 -752.653201460876 -0.000000000010 -752.653201460919 -0.000000000042 -752.653201461 18 7.487681238338e+02 -4.532970833837e+03 1.640886898402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909150. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.92D+02 4.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 8.18D+01 2.09D+00. 126 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.48D-01 4.58D-02. 126 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 4.18D-05 4.36D-04. 56 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.64D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.67D-13 5.50D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.01D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 565 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.764 0.355 165.376 2.057 0.787 143.032 280.903 -0.596 254.707 5.837 6.317 272.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3737.700S 2018-04-12T14:55:48.000+02:00 -18.76996 -18.76780 -14.00060 -9.99242 -9.99208 -9.95279 -9.93243 -9.92987 -9.92878 -9.92766 -9.89395 -9.89195 -9.89109 -9.89050 -9.88663 -9.88607 -9.88325 -0.97184 -0.95158 -0.84874 -0.75209 -0.74910 -0.71255 -0.64257 -0.63428 -0.62807 -0.62145 -0.61519 -0.61497 -0.58158 -0.55354 -0.50604 -0.49230 -0.45016 -0.44594 -0.43278 -0.41741 -0.41181 -0.40493 -0.39710 -0.39561 -0.38403 -0.38213 -0.37291 -0.36474 -0.35354 -0.35034 -0.34625 -0.34511 -0.34032 -0.33634 -0.33346 -0.32830 -0.32625 -0.32208 -0.31627 -0.31374 -0.30573 -0.30171 -0.29372 -0.29306 -0.28842 -0.28619 -0.24054 -0.18596 -0.17474 -0.07929 -0.07567 0.05754 0.07613 0.07916 0.08018 0.08490 0.09548 0.10090 0.10203 0.10647 0.11207 0.11629 0.11902 0.12218 0.13304 0.13892 0.14303 0.14688 0.15093 0.15513 0.15642 0.16120 0.16652 0.17080 0.17129 0.18039 0.18393 0.18807 0.18941 0.19493 0.20114 0.20241 0.20636 0.22259 0.22481 0.23259 0.23620 0.24124 0.25105 0.25898 0.26161 0.26917 0.27678 0.28532 0.28631 0.29163 0.29780 0.30545 0.30924 0.32072 0.32399 0.33075 0.34144 0.34907 0.35586 0.36894 0.37129 0.37288 0.37766 0.39084 0.40305 0.40730 0.40977 0.42179 0.42287 0.43947 0.46216 0.47238 0.48042 0.48362 0.48944 0.49788 0.51107 0.51999 0.53240 0.54547 0.55337 0.56805 0.58220 0.59440 0.59989 0.63055 0.64409 0.66555 0.69928 0.72016 0.74637 0.78464 0.78776 0.82119 0.84438 0.86204 0.87661 0.88050 0.89674 0.91522 0.92762 0.94013 0.94323 0.96597 0.98000 0.98439 1.01140 1.01706 1.02369 1.05839 1.06453 1.07492 1.09533 1.10582 1.11283 1.11925 1.12936 1.13118 1.14596 1.14962 1.15795 1.17264 1.18149 1.18843 1.20585 1.22988 1.23709 1.26881 1.27779 1.30078 1.30771 1.32645 1.33051 1.36284 1.39603 1.40930 1.54130 1.57352 1.74833 1.76444 22.41133 22.51080 22.55372 22.56898 22.59346 22.63077 22.63292 22.64395 22.64743 22.65202 22.66069 22.66957 22.70810 22.72100 31.56345 41.55427 41.55584 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 41 42 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.181806 -0.185217 -0.143394 0.210868 0.240873 -0.422421 -0.432996 0.294460 0.097850 0.023463 -0.726935 -0.728302 -0.730027 -0.741425 -0.701874 -0.745456 -0.707476 0.213116 0.209858 0.225227 0.213726 0.230011 0.199038 0.247321 0.250503 0.237349 0.213089 0.243141 0.237881 0.205120 0.231977 0.242055 0.206043 0.222950 0.209114 0.209852 0.208703 0.239346 0.221707 0.217479 0.216056 0.229150 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 O O N C C C C C C C C C C C C C C -0.181806 -0.185217 -0.143394 0.210868 0.240873 0.000553 0.005957 0.294460 0.097850 0.023463 -0.050565 -0.027360 -0.043884 -0.061350 -0.059957 -0.075701 -0.044790 0.00000 2.00486233e+00 -1.18638929e-01 -3.60674907e-01 1.72764323e+02 3.54946834e-01 1.65375641e+02 2.05714748e+00 7.87215373e-01 1.43032152e+02 -16.1006 -10.4788 0.0005 0.0007 0.0007 15.5736 34.4914 51.0598 86.5772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6951 51.0464 86.5420 93.9767 119.1249 152.1342 168.1025 172.3479 179.9383 205.5761 217.0353 222.2059 231.4294 237.9980 248.9400 259.0459 264.2250 271.7554 286.2674 300.6689 319.8252 325.3455 335.8036 365.1938 381.4633 384.7129 418.1337 432.8914 444.5953 485.8217 512.9555 514.8288 587.4765 633.8254 707.9347 718.5447 758.3901 808.5552 816.4435 845.1217 885.3801 898.8525 904.0902 910.0830 919.8069 932.2922 945.9724 946.7593 956.2779 959.6621 1005.4887 1010.3349 1018.5428 1020.0554 1035.5109 1109.9525 1112.6979 1144.3139 1169.2659 1174.2893 1190.1140 1209.6300 1218.5636 1226.6657 1250.5539 1255.8349 1286.2480 1318.0128 1338.4769 1355.2099 1372.7698 1374.4679 1377.7145 1378.3797 1391.5116 1395.3308 1401.8459 1447.7063 1453.5498 1457.4718 1458.7037 1462.2368 1462.6288 1467.8976 1469.1093 1475.4783 1475.9394 1478.3845 1484.5105 1486.2152 1487.4480 1493.8705 1505.6288 1582.2330 1602.0655 2881.3376 2909.9828 2974.0055 2976.8652 2981.1340 2984.2972 2986.4530 2987.1924 2990.1567 3051.1199 3069.3471 3071.4521 3073.8882 3075.1965 3076.6178 3080.5261 3083.3372 3085.2111 3085.8430 3091.8870 3092.7902 3094.2471 3095.0971 3096.2306 3102.7201 4.7503 2.6820 3.8680 5.4845 2.9142 4.5252 1.6392 1.0651 2.3833 1.2646 1.3416 1.3443 1.4294 1.5525 1.1229 2.0045 2.2019 1.4149 2.5843 2.7811 3.4380 4.7010 2.6955 2.5668 2.6017 2.2743 2.6778 2.5533 2.3422 2.2278 2.4673 3.1102 3.9198 3.5409 5.8170 4.5893 5.8360 2.9427 3.2906 2.7298 2.2537 1.7606 2.4177 2.1394 1.5821 2.0505 1.2608 1.3557 1.7105 1.6937 1.3991 1.3723 1.4127 1.4114 1.9269 3.2740 3.4919 2.7466 2.4585 2.1327 2.0991 2.8344 3.1378 3.0414 3.3284 3.7149 1.5749 1.4015 1.3065 1.2882 1.1904 1.1960 1.1853 1.2082 1.2016 1.2189 1.1998 1.0642 1.0581 1.0531 1.0517 1.0520 1.0529 1.0534 1.0663 1.0581 1.0530 1.0552 1.0573 1.0613 1.0572 1.0637 1.0569 10.6269 10.8437 1.0707 1.0708 1.0349 1.0352 1.0359 1.0354 1.0364 1.0359 1.0363 1.0900 1.0997 1.0994 1.0992 1.0972 1.0990 1.0958 1.0988 1.0981 1.0935 1.0994 1.1006 1.0996 1.0998 1.0994 1.0992 0.0032 0.0041 0.0171 0.0285 0.0244 0.0617 0.0273 0.0186 0.0455 0.0315 0.0372 0.0391 0.0451 0.0518 0.0410 0.0793 0.0906 0.0616 0.1248 0.1481 0.2072 0.2932 0.1791 0.2017 0.2231 0.1983 0.2758 0.2819 0.2728 0.3098 0.3825 0.4857 0.7971 0.8381 1.7177 1.3961 1.9776 1.1335 1.2924 1.1487 1.0409 0.8381 1.1643 1.0440 0.7887 1.0501 0.6647 0.7160 0.9216 0.9190 0.8334 0.8254 0.8635 0.8653 1.2173 2.3765 2.5473 2.1190 1.9804 1.7328 1.7517 2.4435 2.7452 2.6963 3.0668 3.4519 1.5352 1.4344 1.3791 1.3939 1.3217 1.3312 1.3256 1.3524 1.3708 1.3982 1.3892 1.3141 1.3172 1.3181 1.3185 1.3253 1.3270 1.3373 1.3559 1.3572 1.3515 1.3589 1.3728 1.3811 1.3781 1.3986 1.4116 15.6747 16.3980 5.2373 5.3425 5.3930 5.4052 5.4243 5.4332 5.4461 5.4463 5.4591 5.9788 6.1042 6.1106 6.1192 6.1131 6.1291 6.1267 6.1546 6.1586 6.1348 6.1925 6.2030 6.2032 6.2074 6.2099 6.2348 1.5712 0.0365 1.7799 2.0533 0.3014 4.0262 0.1637 0.0728 0.1751 0.4861 0.4999 0.7620 0.5266 0.3345 0.1603 2.2044 0.8670 0.9386 2.6478 2.7191 7.2817 1.7007 1.9194 0.3453 1.9512 1.3699 4.5176 0.2923 1.5899 4.5979 0.6369 2.1655 2.4631 2.0903 7.3039 4.2943 0.8667 6.9058 2.2922 7.8748 11.0743 3.0017 22.6882 43.1128 2.5060 24.6261 3.1283 3.0299 13.3345 18.1605 6.7087 11.6560 3.1649 3.4542 24.7623 13.9359 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