Gaussian 09 GINC-KIMIK2075 CBGUSER 000278383 EM64L-G09RevD.01 25-Mar-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:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20970.inp" -scrdir="/scratch/" chk=000278383.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 000278383 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 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 4 5 11 6 9 18 7 10 19 8 20 21 8 22 23 24 25 12 26 27 13 28 29 30 31 32 14 15 16 33 34 17 35 36 37 38 39 40 41 42 1.2105 1.2103 1.5063 1.4976 1.4936 1.5468 1.5483 1.1224 1.5419 1.5538 1.1269 1.5307 1.1079 1.1068 1.5306 1.1055 1.1093 1.1069 1.1063 1.513 1.1125 1.1079 1.5122 1.1098 1.1069 1.1029 1.101 1.1031 1.5175 1.5179 1.523 1.1114 1.1078 1.523 1.1112 1.1078 1.0949 1.1006 1.0969 1.0948 1.1006 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 4 12 12 26 5 5 5 13 13 28 3 3 3 30 30 31 1 1 9 2 2 10 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 37 37 38 15 15 15 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 5 11 11 6 9 18 9 18 18 7 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 9 14 14 10 15 15 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.011 112.7288 110.5375 109.2876 109.8971 111.6324 108.6101 109.1678 108.1885 109.3836 114.3235 106.4018 110.5964 108.2148 107.66 112.0099 109.576 108.9644 109.2484 110.1671 106.7328 111.7391 109.6592 108.6193 111.019 109.6942 105.9163 109.8178 110.3153 110.0411 110.4982 110.1994 105.907 112.0676 110.3287 109.5353 108.2066 112.0344 104.3859 111.9185 110.0046 109.8723 108.1957 111.4439 105.1713 108.9715 114.7963 109.323 108.3715 106.7719 108.3075 122.3997 122.8453 114.7548 122.3774 122.81 114.8126 111.987 108.2111 110.7823 110.0205 110.1946 105.4183 111.9805 108.2276 110.7276 110.0302 110.1976 105.4531 111.5657 111.0186 111.573 107.9905 107.9332 106.5395 111.5747 111.0073 111.5579 108.0131 107.952 106.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 3 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 26 26 27 27 5 5 28 28 29 29 1 1 1 9 9 9 2 2 2 10 10 10 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 17 17 17 6 9 18 6 9 18 7 10 19 7 10 19 30 31 32 30 31 32 8 20 21 8 20 21 8 20 21 12 26 27 12 26 27 12 26 27 8 22 23 8 22 23 8 22 23 13 28 29 13 28 29 13 28 29 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 14 1 14 1 14 2 15 2 15 2 15 16 33 34 16 33 34 17 35 36 17 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -57.6271 -176.72 63.237 176.1346 57.0417 -63.0013 58.3063 -66.324 174.9846 -174.2944 61.0753 -57.616 -177.8128 60.4553 -61.4601 54.6326 -67.0993 170.9853 55.4327 -65.9761 177.5808 175.3205 53.9117 -62.5314 -66.9208 171.6704 55.2273 -168.0194 -47.3737 66.9939 72.4732 -166.8811 -52.5135 -45.9064 74.7394 -170.8931 -56.6579 179.804 64.4854 70.1169 -53.4211 -168.7398 -172.183 64.2789 -51.0397 -160.9667 -40.6556 74.6682 75.0496 -164.6394 -49.3156 -42.9901 77.3209 -167.3553 -54.9145 67.1132 -176.3904 66.6827 -171.2897 -54.7932 -176.3732 -54.3455 62.1509 55.3958 -66.5228 176.7769 178.1621 56.2435 -60.4569 -65.1218 172.9595 56.2592 24.6754 -155.4737 -97.1925 82.6583 148.271 -31.8781 25.1293 -154.894 -96.2311 83.7456 148.6135 -31.4099 19.3979 -102.036 142.8628 -160.4522 78.1139 -36.9873 18.9651 -102.4879 142.3892 -161.0114 77.5355 -37.5873 -170.9085 -50.4015 68.2748 -50.5222 69.9849 -171.3389 65.2964 -174.1965 -55.5203 -170.9433 -50.4091 68.2202 -50.5336 70.0005 -171.3701 65.3347 -174.1311 -55.5018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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= 10300 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.50D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00130 0.00183 0.00313 0.00377 0.00463 0.00476 0.00523 0.00539 0.00574 0.00604 0.00769 0.01418 0.02313 0.02608 0.02759 0.02907 0.03778 0.03951 0.03981 0.03998 0.04065 0.04430 0.04632 0.04757 0.04874 0.05003 0.05110 0.05190 0.05273 0.05393 0.05457 0.05570 0.05585 0.05657 0.05669 0.05705 0.05854 0.06101 0.06741 0.07214 0.07298 0.07869 0.08129 0.08245 0.08834 0.09277 0.09432 0.09711 0.09837 0.11609 0.12761 0.13016 0.13246 0.13356 0.14042 0.14459 0.15609 0.15828 0.15938 0.16000 0.16003 0.16009 0.16028 0.16092 0.16410 0.17737 0.18649 0.20267 0.21845 0.22103 0.22489 0.22866 0.23402 0.24282 0.24862 0.25084 0.25512 0.26713 0.27184 0.28122 0.28311 0.28896 0.29092 0.30051 0.30253 0.30617 0.30850 0.30990 0.31225 0.31798 0.32218 0.32394 0.32517 0.32549 0.32571 0.32669 0.32739 0.32784 0.32824 0.32852 0.32910 0.32942 0.33025 0.33122 0.33207 0.33318 0.33355 0.33419 0.33519 0.33618 0.33857 0.34028 0.34196 0.34270 0.34763 0.35267 0.40835 0.84322 0.99701 RFO step: Lambda=-2.53580382D-08. 1 2 3 0.00124121 0.00000117 0.00000000 0.00000083 0.00000003 0.00000003 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 2.38265 2.38927 2.82823 2.81107 2.79113 2.92972 2.92114 2.11383 2.92144 2.99412 2.09253 2.91425 2.09606 2.08763 2.91613 2.09160 2.09161 2.09485 2.09090 2.89560 2.09736 2.09383 2.88171 2.09293 2.08611 2.08658 2.11322 2.08648 2.89255 2.89140 2.90643 2.10095 2.09656 2.90523 2.09918 2.09976 2.08698 2.08441 2.08627 2.08733 2.08580 2.08510 1.99486 2.01204 1.96366 1.91755 1.93562 1.93964 1.91115 1.89034 1.86833 1.92138 1.98771 1.86619 1.95562 1.88802 1.83827 1.96425 1.88653 1.89658 1.90308 1.92439 1.88715 1.94875 1.91379 1.88137 1.94328 1.90376 1.87013 1.91358 1.91449 1.92196 1.92980 1.92541 1.85803 1.99200 1.93097 1.92386 1.83533 1.92451 1.85022 1.93403 1.87931 1.94474 1.87844 1.93730 1.88720 1.89817 1.99245 1.93656 1.87966 1.87031 1.88214 2.13238 2.12737 2.02320 2.10411 2.12916 2.04986 1.99098 1.86280 1.89419 1.92926 1.94618 1.83182 1.99407 1.88020 1.87351 1.94210 1.93690 1.82805 1.93397 1.93171 1.93650 1.89806 1.89268 1.86908 1.93437 1.93475 1.93374 1.89570 1.89682 1.86655 -0.97197 -3.08724 1.11985 2.99571 0.88045 -1.19565 0.99592 -1.21727 3.04296 -2.94903 1.12097 -0.90199 3.00389 0.90467 -1.22629 0.67394 -1.42527 2.72695 0.93560 -1.16708 3.07204 3.06549 0.96281 -1.08126 -1.18600 2.99452 0.95044 -3.02576 -0.96016 1.08060 1.13839 -3.07919 -1.03843 -0.90719 1.15841 -3.08401 -0.97407 -3.13633 1.11660 1.25696 -0.90529 -2.93555 -3.00750 1.11343 -0.91683 -2.91070 -0.86062 1.20612 1.17726 -3.05585 -0.98911 -0.87146 1.17862 -3.03783 -0.93906 1.18320 -3.06067 1.15406 -3.00686 -0.96754 -3.05975 -0.93749 1.10183 0.95248 -1.16057 3.07201 3.09802 0.98497 -1.06564 -1.12494 3.04519 0.99458 0.44364 -2.72057 -1.67572 1.44325 2.62012 -0.54410 1.04457 -2.08579 -1.00603 2.14679 -3.06801 0.08481 0.20484 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0.00023 0.00029 0.00021 0.00017 0.00023 0.00016 0.00012 0.00032 0.00022 -0.00017 0.00002 -0.00008 -0.00072 -0.00074 -0.00071 -0.00072 -0.00075 -0.00072 -0.00068 -0.00071 -0.00068 -0.00121 -0.00124 -0.00125 -0.00143 -0.00147 -0.00147 -0.00133 -0.00136 -0.00137 2.38264 2.38927 2.82827 2.81119 2.79115 2.92973 2.92104 2.11385 2.92144 2.99407 2.09254 2.91424 2.09606 2.08760 2.91615 2.09161 2.09160 2.09482 2.09091 2.89573 2.09735 2.09385 2.88170 2.09292 2.08610 2.08657 2.11322 2.08648 2.89257 2.89149 2.90643 2.10094 2.09654 2.90524 2.09918 2.09972 2.08698 2.08440 2.08626 2.08733 2.08579 2.08508 1.99476 2.01199 1.96352 1.91748 1.93567 1.93960 1.91119 1.89036 1.86834 1.92134 1.98771 1.86603 1.95579 1.88808 1.83823 1.96427 1.88651 1.89657 1.90305 1.92440 1.88717 1.94881 1.91382 1.88127 1.94328 1.90374 1.87015 1.91360 1.91450 1.92194 1.92976 1.92544 1.85802 1.99211 1.93114 1.92398 1.83528 1.92426 1.85008 1.93399 1.87922 1.94482 1.87843 1.93732 1.88724 1.89814 1.99246 1.93652 1.87967 1.87033 1.88216 2.13251 2.12736 2.02309 2.10409 2.12913 2.04990 1.99094 1.86284 1.89418 1.92921 1.94620 1.83186 1.99397 1.88011 1.87362 1.94205 1.93696 1.82813 1.93394 1.93173 1.93650 1.89805 1.89269 1.86909 1.93436 1.93474 1.93372 1.89568 1.89687 1.86656 -0.97223 -3.08753 1.11954 2.99581 0.88051 -1.19559 0.99609 -1.21729 3.04309 -2.94917 1.12063 -0.90217 3.00343 0.90421 -1.22676 0.67382 -1.42540 2.72682 0.93575 -1.16689 3.07222 3.06569 0.96305 -1.08103 -1.18575 2.99479 0.95071 -3.02535 -0.95960 1.08117 1.13884 -3.07861 -1.03783 -0.90680 1.15894 -3.08347 -0.97404 -3.13636 1.11658 1.25708 -0.90524 -2.93548 -3.00730 1.11357 -0.91668 -2.91072 -0.86073 1.20605 1.17716 -3.05604 -0.98925 -0.87170 1.17829 -3.03812 -0.93899 1.18325 -3.06063 1.15410 -3.00684 -0.96754 -3.05969 -0.93746 1.10185 0.95232 -1.16072 3.07186 3.09795 0.98490 -1.06570 -1.12500 3.04514 0.99453 0.44153 -2.72263 -1.67808 1.44094 2.61805 -0.54611 1.04455 -2.08553 -1.00592 2.14719 -3.06795 0.08516 0.20507 -1.93083 2.38633 -2.91402 1.23326 -0.73276 -0.04386 -2.21102 2.11183 3.08604 0.91888 -1.04146 -3.08863 -0.98150 1.09100 -0.98951 1.11762 -3.09307 1.04121 -3.13484 -1.06235 3.13518 -1.04157 1.02793 -1.01435 1.09209 -3.12160 1.01403 3.12047 -1.09322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.007552 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.212854e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 4 5 11 6 9 18 7 10 19 8 20 21 8 22 23 24 25 12 26 27 13 28 29 30 31 32 14 15 16 33 34 17 35 36 37 38 39 40 41 42 1.2608 1.2643 1.4966 1.4876 1.477 1.5503 1.5458 1.1186 1.546 1.5844 1.1073 1.5422 1.1092 1.1047 1.5432 1.1068 1.1068 1.1085 1.1065 1.5323 1.1099 1.108 1.5249 1.1075 1.1039 1.1042 1.1183 1.1041 1.5307 1.5301 1.538 1.1118 1.1095 1.5374 1.1108 1.1111 1.1044 1.103 1.104 1.1046 1.1038 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 4 12 12 26 5 5 5 13 13 28 3 3 3 30 30 31 1 1 9 2 2 10 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 37 37 38 15 15 15 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 5 11 11 6 9 18 9 18 18 7 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 9 14 14 10 15 15 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.2973 115.2813 112.5093 109.8677 110.903 111.1334 109.5007 108.3082 107.0474 110.0871 113.8876 106.9249 112.0487 108.1753 105.3251 112.543 108.0904 108.6661 109.0384 110.2594 108.1255 111.6552 109.6521 107.7943 111.3418 109.0776 107.1504 109.6401 109.6923 110.12 110.5691 110.3179 106.4573 114.1333 110.6363 110.229 105.1564 110.2661 106.0095 110.8116 107.6766 111.4252 107.6269 110.9994 108.1284 108.757 114.1591 110.9569 107.6963 107.1609 107.8387 122.1763 121.8895 115.9211 120.5565 121.9919 117.4484 114.0749 106.7304 108.5289 110.5385 111.508 104.9553 114.2517 107.7274 107.3442 111.2743 110.976 104.7398 110.8084 110.6788 110.9533 108.7511 108.4425 107.0903 110.8312 110.8532 110.795 108.6155 108.68 106.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 3 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 26 26 27 27 5 5 28 28 29 29 1 1 1 9 9 9 2 2 2 10 10 10 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 17 17 6 9 18 6 9 18 7 10 19 7 10 19 30 31 32 30 31 32 8 20 21 8 20 21 8 20 21 12 26 27 12 26 27 12 26 27 8 22 23 8 22 23 8 22 23 13 28 29 13 28 29 13 28 29 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 14 1 14 1 14 2 15 2 15 2 15 16 33 34 16 33 34 17 35 36 17 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -55.69 -176.8856 64.1627 171.6416 50.446 -68.5057 57.0621 -69.7443 174.3488 -168.967 64.2267 -51.6802 172.11 51.834 -70.2612 38.614 -81.6619 156.2429 53.6056 -66.8687 176.0147 175.6395 55.1652 -61.9514 -67.9525 171.5731 54.4565 -173.3634 -55.013 61.9141 65.2251 -176.4246 -59.4974 -51.9782 66.3721 -176.7007 -55.8102 -179.6983 63.9764 72.0186 -51.8695 -168.1948 -172.3173 63.7946 -52.5307 -166.7706 -49.3099 69.1057 67.4522 -175.0871 -56.6716 -49.9309 67.5298 -174.0546 -53.8044 67.7923 -175.3634 66.1229 -172.2804 -55.4361 -175.3108 -53.7141 63.1302 54.573 -66.4957 176.013 177.5034 56.4347 -61.0565 -64.4546 174.4767 56.9855 25.4188 -155.8774 -96.0117 82.692 150.1216 -31.1747 59.8497 -119.507 -57.6414 123.0019 -175.7838 4.8595 11.7365 -110.6448 136.7146 -166.9712 70.6474 -41.9932 -2.52 -126.7005 120.9862 176.8269 52.6464 -59.667 -176.9244 -56.1933 62.5504 -56.6534 64.0777 -177.1787 59.6962 -179.5727 -60.829 179.702 -59.6061 58.9677 -58.0359 62.656 -178.7702 58.1759 178.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.636252 0.000000 4.247066 4.211394 0.000000 2.822022 5.210246 1.506319 0.000000 5.198988 2.822096 1.497630 2.505114 0.000000 3.309550 5.530176 2.490141 1.546797 2.941173 0.000000 5.481836 3.381068 2.480572 2.944420 1.541921 2.504921 0.000000 4.487129 4.568376 2.932556 2.551556 2.543340 1.530737 1.530619 0.000000 2.391018 6.597609 2.500758 1.548323 3.858056 2.513656 4.333551 3.892846 0.000000 5.293771 2.389940 2.563977 3.127908 1.553766 3.716042 2.545053 3.127540 4.547467 0.000000 4.681698 4.538414 1.493649 2.497714 2.458333 3.843650 3.812981 4.353272 2.940956 3.021512 0.000000 1.210489 7.687833 3.843337 2.539004 5.036950 3.113021 5.349043 4.526630 1.512960 5.454234 4.254900 0.000000 6.754639 1.210271 3.864109 4.586457 2.540729 4.961234 3.175846 4.027599 6.027818 1.512250 4.233199 6.954143 0.000000 2.400169 9.070919 5.043138 3.874208 6.337981 4.234765 6.562550 5.734065 2.552400 6.905873 5.380776 1.517530 8.403418 0.000000 7.257336 2.399922 5.105126 5.531846 3.875764 5.824639 4.294433 4.791090 6.988483 2.552938 5.445498 7.683372 1.517900 9.184764 0.000000 2.801855 10.189853 6.324885 5.057965 7.557109 5.413571 7.799120 6.832554 3.865816 7.912345 6.561051 2.520548 9.410294 1.523031 10.022042 0.000000 8.755454 2.800047 6.357685 6.953683 5.059160 7.257195 5.478375 6.158533 8.394127 3.867497 6.561599 9.157652 2.520764 10.654507 1.523038 11.507888 0.000000 2.475968 5.168394 2.185283 1.122440 2.823340 2.189192 3.395785 2.855454 2.177642 2.841663 2.813812 2.666252 4.329694 4.165889 5.023063 5.082175 6.491773 0.000000 6.194837 2.436035 2.113260 3.443754 1.126889 3.916820 2.175697 3.498512 4.610429 2.178626 2.642000 5.923186 2.640008 7.142469 4.141152 8.424328 5.052953 3.843796 0.000000 3.950525 6.014653 2.781631 2.183635 3.369962 1.107859 2.794073 2.165323 2.693802 4.466113 4.142562 3.448780 5.635396 4.254195 6.645785 5.582130 8.010958 3.103521 4.136720 0.000000 2.749459 6.419691 3.445284 2.174901 3.939592 1.106762 3.471270 2.176290 2.755837 4.465984 4.659517 2.770568 5.725987 3.807138 6.389328 4.786850 7.871869 2.475782 4.969197 1.777162 0.000000 6.381619 2.873154 3.439964 3.956290 2.178647 3.477446 1.105475 2.186020 5.401341 2.729140 4.625071 6.361181 2.805833 7.613510 3.787736 8.802425 4.809380 4.234107 2.529311 3.804737 4.330688 0.000000 5.957512 4.007625 2.747498 3.351608 2.168036 2.787865 1.109328 2.172057 4.488174 3.490918 4.085873 5.618205 4.060984 6.652081 5.285639 7.999540 6.359426 4.072273 2.427118 2.619218 3.806744 1.767848 0.000000 4.379830 4.470346 3.388300 2.863545 2.853061 2.178292 2.180514 1.106913 4.281331 2.842778 4.627680 4.702672 3.690277 6.035552 4.139277 6.956421 5.574472 2.717698 3.886752 3.085055 2.484767 2.511749 3.093374 0.000000 5.150239 5.253966 3.924770 3.508451 3.502467 2.174300 2.176216 1.106254 4.681790 4.120183 5.387110 5.184733 4.813610 6.237462 5.472685 7.307192 6.759891 3.863223 4.328685 2.469128 2.530062 2.533415 2.488367 1.766432 0.000000 2.954312 6.692485 2.661449 2.198165 4.107735 3.480442 4.910398 4.718017 1.112545 4.702245 2.486759 2.139775 6.165527 2.978907 7.164342 4.162925 8.495501 2.619533 4.693488 3.661531 3.817098 5.947404 5.074196 5.041417 5.602618 0.000000 3.244503 6.975372 2.802193 2.184480 4.167842 2.682516 4.443597 4.105046 1.107900 5.154338 3.382590 2.184993 6.559826 2.669181 7.645899 4.163995 9.014530 3.094370 4.782300 2.386600 3.021249 5.548232 4.321945 4.733652 4.732648 1.754331 0.000000 5.208113 2.945320 2.700849 3.288910 2.196771 4.262184 3.493391 3.998308 4.478697 1.109849 2.585700 5.368018 2.137018 6.811263 2.987046 7.744294 4.173141 2.856042 2.631736 5.017501 4.952338 3.799222 4.334886 3.698482 5.055627 4.385144 5.203806 0.000000 4.687035 3.237821 2.946426 2.953104 2.192872 3.342284 2.705736 2.715270 4.416609 1.106906 3.602413 5.050080 2.176253 6.543930 2.656924 7.424755 4.152482 2.406581 3.095085 4.277073 3.867180 2.916248 3.770496 2.097576 3.680337 4.741462 5.124574 1.760686 0.000000 5.777057 4.213509 2.125698 3.440884 2.648474 4.613144 4.049565 4.915752 3.927624 3.300913 1.102938 5.309640 4.192147 6.363957 5.528458 7.591548 6.445883 3.817208 2.341887 4.787072 5.536707 4.719967 4.190876 5.255742 5.899743 3.452811 4.183312 2.895307 4.129656 0.000000 4.579494 4.509562 2.196047 2.828108 2.833604 4.268227 4.269739 4.676247 3.356473 2.792048 1.101013 4.402117 4.002989 5.646054 4.999139 6.637042 6.115545 2.692204 3.140019 4.795297 4.946050 4.964789 4.772796 4.691628 5.769128 2.837430 4.060598 2.014000 3.286537 1.787224 0.000000 4.509205 5.627033 2.130272 2.754742 3.408461 4.142416 4.596481 4.966650 2.567616 4.065704 1.103055 3.872176 5.328911 4.767742 6.512303 5.959735 7.649784 3.194364 3.601749 4.286420 4.844862 5.512728 4.719054 5.324077 5.947939 1.809517 2.901319 3.601940 4.520237 1.770688 1.786599 0.000000 2.992314 9.282325 5.276244 4.112345 6.497337 4.084785 6.477682 5.579309 2.940517 7.219350 5.854905 2.142944 8.673733 1.111376 9.495141 2.171121 10.973326 4.576150 7.299366 3.894133 3.595131 7.521922 6.442680 6.009063 5.902601 3.609090 2.717287 7.282825 6.840511 6.783389 6.257878 5.303716 0.000000 3.221277 9.254717 5.098856 4.189349 6.513562 4.756648 6.887950 6.273737 2.675764 7.187668 5.218232 2.173286 8.682339 1.107821 9.581310 2.170668 11.001916 4.605609 7.182337 4.639205 4.549329 7.974385 6.876637 6.667120 6.840473 2.759466 2.594398 6.999540 6.984676 6.112171 5.572061 4.422632 1.765529 0.000000 7.170711 2.994932 5.358180 5.577993 4.107200 5.591476 4.139387 4.399256 7.086635 2.936515 5.954605 7.666017 2.143330 9.153238 1.111172 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2.571820 5.836187 5.761257 6.810457 8.842149 9.238454 0.000000 7.144655 3.138892 5.347763 5.574477 4.227261 5.772924 4.505661 4.737152 7.018015 2.842848 5.863852 7.647603 2.142287 9.171774 1.111147 9.985136 2.195727 4.962903 4.661105 6.669908 6.194461 4.036196 5.562594 3.932100 5.378611 7.226751 7.739981 3.339214 2.598141 5.887476 5.536749 6.944064 9.469910 9.582832 1.759743 0.000000 3.939710 11.407860 7.268831 6.062672 8.546596 6.259579 8.698101 7.735823 4.772721 9.104367 7.544957 3.525174 10.585183 2.189055 11.174573 1.104381 12.680386 6.240840 9.348933 6.219974 5.634550 9.732773 8.734107 7.979635 8.090877 5.024530 4.823613 9.117474 8.624322 8.600994 7.563336 6.999201 2.520367 2.553010 10.666746 11.051260 0.000000 2.711051 10.500222 6.649855 5.254570 7.737636 5.260019 7.757468 6.599954 4.308429 8.127609 7.151343 2.815231 9.550290 2.186387 9.944316 1.103020 11.446077 5.244346 8.670133 5.451440 4.431792 8.709246 7.954291 6.682796 6.911395 4.784193 4.628206 8.263703 7.488016 8.240876 7.086710 6.858699 2.565281 3.116015 9.365302 9.766963 1.794290 0.000000 2.936138 10.514613 6.635300 5.392723 7.866077 5.884233 8.224871 7.280555 4.217972 8.148393 6.764096 2.868288 9.643203 2.190607 10.197577 1.104009 11.731126 5.284700 8.714097 6.137140 5.269530 9.215745 8.465012 7.317609 7.816311 4.264628 4.663088 8.043597 7.602117 7.854330 6.540552 6.349947 3.112356 2.562149 9.795151 9.933349 1.791625 1.775169 0.000000 9.298646 3.943079 7.153956 7.532837 5.776684 7.378987 5.588686 6.012267 9.061398 4.792062 7.827218 9.755856 3.526885 11.242839 2.188922 12.112818 1.104568 7.129046 5.948774 8.107590 7.852927 4.687539 6.459618 5.375970 6.284329 9.398301 9.618578 5.455426 4.779318 7.648961 7.719766 8.912623 11.374688 11.704030 2.539646 2.536128 13.148793 11.810223 12.184309 0.000000 9.236127 2.833415 6.360326 7.023397 4.884548 6.872587 4.670011 5.495944 8.545050 4.269127 7.034780 9.465266 2.846269 10.892005 2.188590 11.944867 1.103760 6.865002 4.793201 7.412389 7.556669 3.670566 5.350583 5.168717 5.775903 8.879709 8.934480 4.982211 4.615300 6.685479 7.146872 8.085880 10.927580 11.252230 2.568858 3.114493 12.926116 11.748234 12.103764 1.793521 0.000000 9.429661 2.794327 6.724335 7.388999 5.354072 7.555068 5.588605 6.347605 8.859060 4.295613 7.099798 9.746834 2.840365 11.234307 2.187572 12.212361 1.103386 7.021887 5.268211 8.238849 8.192797 4.784787 6.408005 5.832926 6.847604 9.009564 9.403391 4.680631 4.625940 6.727014 6.961234 8.195243 11.440295 11.533530 3.116007 2.562888 13.242140 12.067926 12.211130 1.793942 1.773605 0.000000 1.0378488 0.1811128 0.1731972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 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 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= 10266 LenP2D= 32751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.52D-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= 208 209 211 211 212 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.206151926550 -752.365302642121 -0.159150715571 -752.542880812221 -0.177578170100 -751.669941181982 0.872939630239 -752.562314244432 -0.892373062450 -752.654764299238 -0.092450054806 -752.655332682951 -0.000568383714 -752.655406462384 -0.000073779432 -752.655410282918 -0.000003820535 -752.655459794505 -0.000049511587 -752.655460047639 -0.000000253134 -752.655460020818 0.000000026821 -752.655460149403 -0.000000128585 -752.655460162622 -0.000000013219 -752.655460162921 -0.000000000300 -752.655460162979 -0.000000000058 -752.655460162945 0.000000000034 -752.655460163 17 7.494025243347e+02 -4.297136870421e+03 1.522942663729e+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. -7.69384650e-01 -2.87961797e-02 2.12345506e-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 0.018263289 -0.064540527 0.033380685 0.041827204 0.052679406 -0.033367797 -0.000975470 0.000285442 0.011619257 -0.000186200 0.008187109 -0.002922746 0.001755703 0.013090337 -0.003813397 -0.004253939 -0.004729968 0.001729884 0.006222362 0.004833711 -0.005618562 0.000445841 -0.005295429 -0.004601351 0.012825052 0.005693899 -0.001574814 -0.013580933 0.000856278 -0.002809783 -0.003746421 0.005134297 -0.016225279 -0.018192493 0.062021849 -0.031573104 -0.039109789 -0.050385458 0.032780567 -0.009414220 0.001793426 -0.000780364 0.005011310 -0.006662558 0.004711859 -0.005420228 -0.007512928 0.001571949 0.009128396 -0.000248706 -0.002165965 -0.001190675 0.002039716 -0.002656250 -0.005826843 -0.010448126 0.001600725 0.000883501 0.002676245 0.001147446 0.000233547 -0.000102231 0.001154372 0.001239413 -0.000196196 0.000899003 -0.001266013 -0.000558014 0.001981848 -0.000734020 -0.000897612 0.000720696 0.000274864 -0.000166669 -0.000523074 -0.003815531 -0.005240882 0.000204749 -0.001528082 -0.001849033 -0.000232082 0.002694585 0.000245133 0.000753114 0.004545085 -0.000754292 0.002440696 0.002062376 -0.000290598 -0.000404362 0.000397937 -0.004619523 0.008204124 0.002390765 0.001864456 0.001791026 0.002287474 0.000293518 -0.000066259 0.003332217 0.000717653 -0.001093946 -0.001719600 0.000998200 -0.000850608 -0.003104114 0.001111457 -0.001610794 -0.005935745 0.001378491 -0.001989436 0.001049299 -0.001703235 -0.000763669 0.000543442 0.001879613 0.004797124 0.002450051 -0.005514236 0.002407322 0.000229317 0.000445820 -0.002064115 -0.000092711 0.003490165 0.003811309 0.064540527 0.013732948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.669852404941 -752.669880953634 -0.000028548693 -752.669880922930 0.000000030705 -752.669881097609 -0.000000174679 -752.669881200695 -0.000000103086 -752.669881203187 -0.000000002492 -752.669881203242 -0.000000000055 -752.669881203289 -0.000000000047 -752.669881203249 0.000000000040 -752.669881203 9 7.487723210304e+02 -4.277549917524e+03 1.513477956681e+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 -18.758691 -18.747540 -13.992339 -9.992708 -9.981540 -9.931706 -9.930892 -9.914222 -9.912559 -9.909232 -9.905680 -9.898017 -9.892933 -9.890986 -9.889318 -9.887976 -9.881758 -0.954436 -0.942056 -0.844098 -0.729512 -0.724484 -0.710819 -0.701364 -0.670878 -0.636608 -0.623353 -0.585569 -0.577684 -0.548383 -0.538329 -0.486067 -0.470896 -0.458795 -0.442636 -0.436758 -0.427461 -0.421210 -0.410778 -0.401965 -0.401185 -0.391042 -0.388147 -0.369949 -0.368104 -0.363342 -0.354908 -0.353044 -0.343488 -0.334631 -0.328672 -0.324444 -0.319736 -0.317187 -0.314959 -0.312148 -0.307459 -0.299682 -0.298505 -0.286551 -0.280230 -0.273449 -0.266832 -0.204595 -0.195642 -0.163576 -0.066120 -0.058164 0.060344 0.072440 0.080015 0.083405 0.086750 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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 1.13254 0.85914 0.97595 0.87260 1.32691 1.06348 0.97617 0.43497 0.25477 0.32279 1.13254 0.85915 0.97666 0.86416 1.25276 1.15625 0.95695 0.36966 0.29208 0.35810 1.15936 0.83088 0.82111 0.79473 0.91335 0.95511 1.14742 0.06970 0.09652 0.31615 1.17437 0.81409 0.72900 0.56954 0.82516 0.83671 0.91961 -0.00488 -0.00642 0.12173 1.17443 0.81404 0.73100 0.61402 0.79867 0.91446 0.85186 0.01139 0.16617 0.04016 1.17428 0.81418 0.72313 0.63083 0.88350 0.90473 0.87653 0.11790 0.17162 0.12325 1.17428 0.81418 0.72257 0.64646 0.90452 0.87567 0.88410 0.16545 0.08437 0.13600 1.17428 0.81423 0.72052 0.64091 0.85834 0.88286 0.91947 0.06999 0.13746 0.22909 1.17424 0.81406 0.72153 0.69526 0.87320 0.89288 0.92194 0.10432 0.16237 0.25022 1.17425 0.81409 0.72169 0.68241 0.86416 0.92758 0.89257 0.10359 0.19606 0.17262 1.17427 0.81432 0.73271 0.70962 0.95188 0.85954 0.87231 0.24525 0.15084 0.16805 1.17471 0.81384 0.79246 0.37323 0.92698 0.81678 0.68194 0.01903 0.03843 0.12715 1.17470 0.81380 0.79247 0.37148 0.90364 0.88019 0.64332 0.01092 0.02848 0.16570 1.17427 0.81418 0.72650 0.64030 0.86253 0.90893 0.90686 0.08864 0.16847 0.19776 1.17428 0.81417 0.72731 0.63213 0.88593 0.87719 0.91222 0.10429 0.16004 0.20001 1.17423 0.81439 0.72454 0.68369 0.88585 0.90671 0.91712 0.17731 0.18315 0.20703 1.17423 0.81439 0.72482 0.68262 0.85392 0.92518 0.93010 0.12475 0.20462 0.23943 0.51264 0.26888 0.51586 0.22849 0.51221 0.29592 0.51446 0.25108 0.51508 0.28406 0.51259 0.27477 0.51503 0.28549 0.51484 0.26941 0.50727 0.24408 0.50829 0.24756 0.50864 0.24858 0.51465 0.26234 0.51227 0.25097 0.50989 0.29597 0.51539 0.25129 0.50527 0.26123 0.50928 0.25968 0.50741 0.26209 0.50682 0.25851 0.51060 0.27757 0.50824 0.25389 0.50925 0.26766 0.51065 0.28028 0.50894 0.26386 0.50864 0.25917 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 -0.219303 -0.218314 -0.104323 0.021080 -0.116197 -0.419933 -0.407575 -0.447172 -0.610022 -0.549022 -0.678795 0.235459 0.215285 -0.488441 -0.487586 -0.674029 -0.674059 0.218478 0.255658 0.191873 0.234466 0.200857 0.212638 0.199482 0.215747 0.248651 0.244152 0.242779 0.223008 0.236763 0.194131 0.233312 0.233505 0.231036 0.230502 0.234670 0.211823 0.237869 0.223093 0.209068 0.227196 0.232192 0.00000 -1.06959618e+00 -1.23455799e-02 -2.67559274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7186 -0.0314 -0.6801 2.8026 -110.1094 -108.8259 -104.0855 -18.3286 3.9891 3.5296 -2.4358 -1.1523 3.5881 -18.3286 3.9891 3.5296 -118.3113 19.2368 -5.3798 1.2828 -19.6641 -21.2039 5.3845 4.6103 -2.4137 -17.0439 -7176.0640 -949.4716 -630.4524 -279.5589 -80.8417 -34.6289 -24.0839 -107.4404 -34.5293 -1414.9491 -1277.7802 -273.7697 -13.2243 -30.5622 -11.0013 0 -752.6698812 4.373E-9 1.492E-5 -1.8109822,-0.8566874,2.6676696,-13.6268689,2.9657782,2.6241785 C01 [X(C14H25N1O2)] -1.0695962 -0.0123456 -0.2675593 @ -0.000006676 0.000008853 -0.000022023 -0.000013040 -0.000015179 -0.000002652 -0.000048755 0.000013406 -0.000021199 -0.000011879 0.000007186 0.000004116 0.000059617 -0.000042119 0.000015783 0.000004203 0.000001372 -0.000006075 -0.000011343 0.000019088 0.000011775 0.000000355 -0.000003794 -0.000010967 0.000060351 0.000026893 -0.000002471 -0.000005657 -0.000002739 -0.000011610 0.000007354 -0.000003174 0.000018206 -0.000038845 -0.000041660 0.000023687 0.000005021 0.000025660 0.000020536 0.000009934 0.000002243 0.000004143 0.000000057 -0.000022541 0.000045829 0.000007535 -0.000008267 -0.000007622 0.000006525 0.000013842 -0.000007380 0.000002165 -0.000003320 0.000006513 -0.000008375 0.000018048 0.000015415 0.000004334 0.000006475 -0.000001977 0.000007400 0.000007679 -0.000006550 0.000005127 0.000000305 -0.000000787 0.000000757 0.000012807 0.000011516 0.000002123 0.000009649 -0.000012536 0.000000736 0.000006245 -0.000006041 -0.000009828 -0.000004672 -0.000005213 -0.000016069 -0.000001035 0.000004670 -0.000003931 0.000002910 -0.000006740 0.000003423 0.000005386 0.000003509 -0.000002114 -0.000006589 0.000013358 -0.000002886 -0.000006063 0.000007802 -0.000004121 -0.000005837 0.000004205 -0.000001240 -0.000000943 -0.000007303 -0.000000450 -0.000005015 -0.000003733 0.000001200 0.000007272 -0.000016892 0.000004269 -0.000010760 -0.000024898 0.000002698 -0.000001197 -0.000006730 -0.000002755 -0.000000265 -0.000010922 0.000000733 -0.000012613 -0.000012856 -0.000002331 0.000000707 0.000001959 -0.000003202 0.000002513 0.000008586 -0.000002422 -0.000000757 -0.000006428 214.1552999999999 AuxInfo=1/0/N:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000278383 EM64L-G09RevD.01 25-Mar-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:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21965.inp" -scrdir="/scratch/" chk=000278383-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 000278383 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| 0.000516 0.000110 0.078494 0.026626 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.579114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.6297077263 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:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.888810 0.000000 4.347061 4.352398 0.000000 2.907037 5.378214 1.496634 0.000000 5.302187 3.035711 1.487552 2.506962 0.000000 3.278148 5.790374 2.494110 1.550344 2.946518 0.000000 5.533420 3.714404 2.486455 2.958837 1.545961 2.521766 0.000000 4.493151 4.880508 2.941837 2.571968 2.555781 1.542156 1.543151 0.000000 2.448527 6.734973 2.506043 1.545799 3.861380 2.528451 4.355296 3.918356 0.000000 5.482541 2.425780 2.575272 3.182135 1.584419 3.780591 2.596036 3.202873 4.586193 0.000000 4.882937 4.593234 1.477003 2.511877 2.465078 3.848133 3.812574 4.377941 2.930757 3.082596 0.000000 1.260844 7.892063 3.888196 2.583459 5.086925 3.100572 5.380642 4.547104 1.532287 5.580536 4.342891 0.000000 6.915536 1.264350 3.886097 4.618042 2.559825 4.956746 3.137541 3.997908 6.063718 1.524937 4.351128 7.062396 0.000000 2.443724 9.278515 5.086255 3.931726 6.386646 4.272699 6.611052 5.792921 2.596418 7.030861 5.423189 1.530671 8.511855 0.000000 7.350109 2.447346 5.027534 5.432415 3.717502 5.486862 3.812703 4.291662 6.942456 2.611043 5.672623 7.714553 1.530063 9.206975 0.000000 2.854834 10.455510 6.426898 5.151319 7.655835 5.406873 7.842908 6.851648 3.954601 8.114292 6.738522 2.574715 9.592541 1.538018 10.143867 0.000000 8.874541 2.850992 6.329205 6.872578 4.918726 6.843814 4.888868 5.533248 8.390902 3.973559 6.923065 9.217011 2.576241 10.695077 1.537380 11.658899 0.000000 2.605634 5.293339 2.167567 1.118593 2.829135 2.178151 3.409219 2.869794 2.157445 2.901258 2.873255 2.740059 4.375863 4.247816 5.030822 5.226657 6.542831 0.000000 6.286907 2.632256 2.097146 3.426824 1.107320 3.907852 2.164280 3.494318 4.599418 2.159615 2.614162 5.954232 2.657735 7.164359 4.024306 8.506714 4.974573 3.829815 0.000000 3.887814 6.290774 2.775462 2.168363 3.360419 1.109185 2.801291 2.173592 2.700298 4.515559 4.098601 3.395035 5.619580 4.248186 6.260584 5.513876 7.523658 3.082180 4.115927 0.000000 2.645896 6.661749 3.440377 2.172622 3.939277 1.104724 3.486947 2.185981 2.764139 4.523980 4.667266 2.738409 5.712410 3.857860 6.046265 4.756176 7.439411 2.453017 4.954107 1.792516 0.000000 6.440803 3.248799 3.442560 3.973225 2.183111 3.498142 1.106824 2.202172 5.423412 2.769087 4.629956 6.401304 2.734504 7.670676 3.162963 8.855048 4.011131 4.252722 2.519662 3.818740 4.352376 0.000000 5.963714 4.361002 2.739899 3.339024 2.158915 2.786684 1.106833 2.173228 4.487969 3.527402 4.035127 5.603375 4.029135 6.650752 4.799558 7.978805 5.731067 4.060502 2.416545 2.608914 3.809212 1.781190 0.000000 4.404988 4.741920 3.389032 2.882766 2.866673 2.181569 2.193677 1.108544 4.298454 2.920950 4.676554 4.742770 3.662363 6.115576 3.673650 7.013494 5.009131 2.734544 3.882094 3.089444 2.482939 2.532012 3.097879 0.000000 5.112322 5.608903 3.934153 3.525786 3.514960 2.185501 2.188905 1.106459 4.707075 4.197441 5.399685 5.181216 4.772652 6.280500 4.854985 7.273056 5.927697 3.876613 4.327066 2.482353 2.548446 2.556111 2.495623 1.774285 0.000000 2.957285 6.800437 2.733821 2.197869 4.157358 3.502712 4.976153 4.752859 1.109876 4.725400 2.553731 2.114004 6.224445 2.979198 7.226925 4.240617 8.668792 2.542016 4.755284 3.713649 3.794347 6.005693 5.147665 5.036728 5.641115 0.000000 3.292132 7.127136 2.780800 2.191260 4.156585 2.767553 4.487061 4.185088 1.108005 5.182149 3.258944 2.179847 6.578571 2.685182 7.529714 4.202780 8.908102 3.088366 4.742204 2.470972 3.125927 5.592656 4.342499 4.803209 4.827408 1.771390 0.000000 5.598206 2.708298 2.730928 3.440814 2.191499 4.406694 3.526330 4.127289 4.610603 1.107529 2.666310 5.645987 2.138906 7.064430 3.331870 8.132875 4.597961 3.070859 2.508311 5.115290 5.119734 3.799723 4.330193 3.862484 5.178051 4.484713 5.272698 0.000000 4.824409 3.325096 2.935530 2.992334 2.237602 3.450295 2.843560 2.884423 4.421694 1.103924 3.610974 5.143979 2.179589 6.653161 2.648027 7.589162 4.169440 2.417866 3.095087 4.378481 3.963285 3.064547 3.887937 2.278140 3.866610 4.672846 5.158978 1.790560 0.000000 5.964384 4.062131 2.109396 3.440118 2.550232 4.603331 3.971067 4.870669 3.982082 3.167121 1.104169 5.428889 4.125075 6.475202 5.584961 7.821089 6.660498 3.804228 2.221624 4.775514 5.526791 4.615230 4.116384 5.197708 5.853645 3.619783 4.169777 2.689276 3.968911 0.000000 4.688316 4.692991 2.187243 2.791161 2.965420 4.266766 4.384209 4.769987 3.191730 3.005139 1.118267 4.360768 4.327679 5.538616 5.555344 6.686671 6.864151 2.711938 3.259455 4.741613 4.921215 5.117257 4.824818 4.819884 5.854566 2.622588 3.815429 2.302442 3.374121 1.794539 0.000000 4.896295 5.642690 2.137091 2.873577 3.392012 4.201174 4.564037 5.015790 2.699000 4.162161 1.104115 4.122235 5.443232 4.938020 6.756696 6.303700 8.010624 3.403402 3.496770 4.248455 4.943394 5.477356 4.591321 5.430892 5.968777 2.118883 2.802031 3.750269 4.609445 1.776988 1.796124 0.000000 3.068826 9.444723 5.208304 4.109294 6.453102 4.109042 6.459776 5.626531 2.900595 7.287904 5.743240 2.135126 8.708579 1.111774 9.390250 2.191199 10.831310 4.634514 7.201406 3.837092 3.709050 7.522243 6.349856 6.106270 5.952530 3.529738 2.622744 7.452739 6.952146 6.734189 6.047334 5.253881 0.000000 3.223541 9.406566 5.139695 4.230852 6.554074 4.832584 6.962714 6.359171 2.714584 7.255051 5.207842 2.157118 8.754069 1.109450 9.599971 2.201723 11.074149 4.623938 7.204809 4.718338 4.629687 8.050696 6.932509 6.740110 6.934012 2.740316 2.646097 7.153533 7.017340 6.212009 5.349673 4.532220 1.761688 0.000000 6.882062 3.172982 4.880247 5.077192 3.614183 4.846848 3.304139 3.519451 6.613826 2.797234 5.780417 7.281280 2.147114 8.745731 1.110838 9.651830 2.199267 4.732918 4.117564 5.620146 5.325120 2.631203 4.309350 2.857813 3.932276 7.059097 7.161466 3.742359 2.571819 5.836186 5.761256 6.810457 8.842149 9.238454 0.000000 7.144655 3.138892 5.347763 5.574476 4.227261 5.772924 4.505661 4.737152 7.018015 2.842848 5.863852 7.647603 2.142287 9.171773 1.111147 9.985136 2.195727 4.962903 4.661105 6.669908 6.194461 4.036196 5.562594 3.932101 5.378611 7.226751 7.739980 3.339214 2.598141 5.887475 5.536749 6.944064 9.469910 9.582831 1.759743 0.000000 3.939710 11.407859 7.268831 6.062672 8.546597 6.259579 8.698102 7.735823 4.772722 9.104367 7.544956 3.525175 10.585182 2.189055 11.174573 1.104381 12.680387 6.240840 9.348933 6.219974 5.634550 9.732773 8.734107 7.979635 8.090877 5.024529 4.823614 9.117474 8.624322 8.600994 7.563336 6.999201 2.520367 2.553009 10.666746 11.051260 0.000000 2.711051 10.500221 6.649855 5.254570 7.737637 5.260019 7.757468 6.599953 4.308430 8.127610 7.151343 2.815231 9.550290 2.186387 9.944316 1.103020 11.446078 5.244345 8.670133 5.451439 4.431791 8.709246 7.954292 6.682796 6.911395 4.784192 4.628206 8.263703 7.488016 8.240876 7.086710 6.858699 2.565280 3.116015 9.365303 9.766963 1.794291 0.000000 2.936138 10.514613 6.635300 5.392724 7.866077 5.884234 8.224871 7.280555 4.217973 8.148394 6.764096 2.868288 9.643203 2.190607 10.197577 1.104009 11.731127 5.284700 8.714097 6.137141 5.269530 9.215746 8.465013 7.317609 7.816312 4.264627 4.663089 8.043597 7.602117 7.854330 6.540552 6.349947 3.112356 2.562149 9.795151 9.933350 1.791625 1.775170 0.000000 9.298646 3.943080 7.153957 7.532837 5.776684 7.378988 5.588686 6.012268 9.061398 4.792062 7.827219 9.755857 3.526885 11.242839 2.188922 12.112819 1.104568 7.129047 5.948775 8.107590 7.852927 4.687540 6.459618 5.375971 6.284329 9.398301 9.618578 5.455426 4.779319 7.648961 7.719766 8.912623 11.374689 11.704030 2.539646 2.536129 13.148794 11.810223 12.184310 0.000000 9.236127 2.833416 6.360326 7.023397 4.884548 6.872587 4.670011 5.495945 8.545050 4.269127 7.034780 9.465266 2.846270 10.892005 2.188591 11.944867 1.103760 6.865002 4.793201 7.412390 7.556670 3.670566 5.350582 5.168717 5.775903 8.879709 8.934480 4.982212 4.615300 6.685479 7.146872 8.085879 10.927580 11.252230 2.568858 3.114493 12.926116 11.748234 12.103765 1.793522 0.000000 9.429661 2.794328 6.724336 7.388999 5.354072 7.555069 5.588605 6.347606 8.859059 4.295613 7.099799 9.746834 2.840365 11.234307 2.187573 12.212361 1.103386 7.021887 5.268212 8.238849 8.192797 4.784787 6.408005 5.832926 6.847603 9.009564 9.403391 4.680631 4.625941 6.727013 6.961234 8.195243 11.440296 11.533530 3.116007 2.562889 13.242140 12.067926 12.211131 1.793942 1.773605 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:16,17,11,14,15,8,6,7,9,10,4,5,12,13,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:13.3,14.3,16.1,17.1/rA:42O1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0378486 0.1811128 0.1731972 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= 10266 LenP2D= 32751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.52D-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= 212 212 212 212 212 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.223422317432 -752.374158175905 -0.150735858473 -752.508368649402 -0.134210473497 -751.672104172884 0.836264476518 -752.593901132179 -0.921796959295 -752.665226191542 -0.071325059363 -752.669239555871 -0.004013364329 -752.669426118973 -0.000186563102 -752.669442637967 -0.000016518994 -752.669447161573 -0.000004523606 -752.669812663982 -0.000365502409 -752.669812597969 0.000000066014 -752.669812922549 -0.000000324580 -752.669813069363 -0.000000146815 -752.669813091414 -0.000000022050 -752.669813092156 -0.000000000743 -752.669813092231 -0.000000000075 -752.669813092288 -0.000000000057 -752.669813092 18 7.487725341363e+02 -4.277549761108e+03 1.513477706153e+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=300909241. 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= 2.43D+02 8.82D+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= 5.50D+01 2.49D+00. 126 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.89D-02 2.26D-02. 126 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.59D-05 4.56D-04. 54 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.51D-09 2.36D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.33D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 561 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.869 4.063 150.540 4.002 2.939 131.868 292.788 -2.096 270.777 8.502 26.137 236.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2969.700S 2018-03-25T14:02:44.000+02:00 -18.75870 -18.74754 -13.99234 -9.99272 -9.98154 -9.93169 -9.93091 -9.91422 -9.91256 -9.90924 -9.90568 -9.89801 -9.89293 -9.89098 -9.88932 -9.88798 -9.88175 -0.95444 -0.94206 -0.84409 -0.72952 -0.72448 -0.71082 -0.70136 -0.67088 -0.63661 -0.62335 -0.58557 -0.57769 -0.54839 -0.53833 -0.48607 -0.47090 -0.45880 -0.44263 -0.43676 -0.42747 -0.42121 -0.41078 -0.40196 -0.40119 -0.39105 -0.38815 -0.36995 -0.36810 -0.36334 -0.35491 -0.35304 -0.34349 -0.33463 -0.32867 -0.32444 -0.31974 -0.31719 -0.31496 -0.31215 -0.30746 -0.29968 -0.29851 -0.28655 -0.28023 -0.27345 -0.26683 -0.20460 -0.19565 -0.16358 -0.06613 -0.05816 0.06034 0.07243 0.08001 0.08340 0.08674 0.09438 0.10234 0.10559 0.11368 0.11760 0.12539 0.12874 0.13438 0.13801 0.14284 0.14487 0.14861 0.15663 0.16211 0.16866 0.17289 0.17425 0.17587 0.17942 0.18269 0.18516 0.18640 0.19102 0.19522 0.19697 0.20080 0.20586 0.20838 0.21768 0.21911 0.22917 0.23366 0.23701 0.24945 0.25996 0.26577 0.26929 0.27403 0.28059 0.28387 0.28853 0.29734 0.30076 0.30893 0.32123 0.32848 0.33970 0.34476 0.35221 0.35674 0.36533 0.38212 0.38385 0.39105 0.40468 0.41428 0.42151 0.42502 0.43679 0.44244 0.45340 0.46300 0.47223 0.48124 0.48228 0.48912 0.50126 0.50974 0.51797 0.51978 0.53454 0.54231 0.55053 0.56993 0.58576 0.59972 0.62833 0.65521 0.65862 0.69795 0.73621 0.76408 0.78121 0.78436 0.82530 0.85122 0.85745 0.86686 0.87566 0.88306 0.90071 0.92046 0.93009 0.94160 0.94683 0.95705 0.98740 1.00268 1.01535 1.03819 1.04818 1.05731 1.07156 1.07464 1.08119 1.08401 1.08890 1.09780 1.10530 1.11309 1.11514 1.12543 1.13012 1.16084 1.17749 1.19852 1.21148 1.23735 1.25911 1.28596 1.31831 1.35673 1.36181 1.37785 1.41336 1.44479 1.51066 1.60701 1.68508 1.69839 22.42009 22.44975 22.50914 22.56640 22.57257 22.58226 22.59800 22.62661 22.65070 22.65972 22.67733 22.67880 22.69009 22.69465 31.58095 41.54469 41.55579 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 -0.219228 -0.218352 -0.104270 0.020877 -0.115846 -0.420155 -0.407462 -0.447094 -0.609965 -0.549068 -0.678907 0.235239 0.215379 -0.488368 -0.487628 -0.674043 -0.674005 0.218572 0.255585 0.191901 0.234511 0.200798 0.212603 0.199478 0.215720 0.248702 0.244179 0.242729 0.222971 0.236775 0.194143 0.233326 0.233499 0.231028 0.230491 0.234679 0.211826 0.237875 0.223098 0.209061 0.227182 0.232164 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 -0.219228 -0.218352 -0.104270 0.239449 0.139739 0.006257 0.005939 -0.031896 -0.117084 -0.083367 -0.014663 0.235239 0.215379 -0.023841 -0.022458 -0.001244 -0.005598 0.00000 1.07844473e+00 -4.78883468e-02 2.25001505e-01 2.14868983e+02 4.06291762e+00 1.50540357e+02 4.00167685e+00 2.93923730e+00 1.31868405e+02 -14.3035 -7.4438 -0.0003 -0.0001 0.0009 12.9087 23.4697 24.5228 29.8583 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 23.2810 24.0384 29.6879 40.7058 58.4969 67.7872 96.5573 115.2671 140.3830 141.6824 162.4108 183.0707 184.3702 217.0897 235.3180 248.8058 264.5780 275.4727 323.7172 338.1873 367.3728 398.7556 427.1766 436.7223 465.1695 495.1831 508.9513 515.2472 606.7114 621.0154 645.2475 724.7367 739.4656 749.1939 805.5480 814.0118 826.9569 839.0081 839.9947 896.1742 905.2386 949.5441 974.4434 995.0137 1001.3111 1018.6340 1025.0125 1034.3512 1050.1378 1054.0901 1073.6677 1087.7316 1099.7989 1106.7385 1111.9893 1117.2186 1129.6887 1144.5720 1152.3229 1180.8808 1200.1599 1225.0428 1238.6842 1248.1482 1255.6465 1266.2314 1272.1090 1282.9293 1310.6407 1320.1694 1331.2943 1334.7802 1340.0448 1343.1092 1348.3013 1359.8326 1366.7873 1394.2266 1395.8844 1428.8437 1430.4103 1432.0814 1441.9457 1450.9150 1451.8202 1461.8840 1467.8774 1469.7788 1472.4363 1477.3212 1478.1673 1479.9659 1489.7805 1612.9504 1628.5245 2867.0918 2874.9346 2957.2700 2958.5619 2971.4441 2975.0183 2977.8518 2985.9589 2993.6874 2996.4315 2997.6829 2998.7085 3006.4247 3006.6974 3023.8987 3027.2094 3033.2698 3047.4020 3058.9008 3064.9670 3077.4873 3092.9745 3093.0249 3098.2312 3101.6563 3.7866 4.0795 4.0479 4.8040 2.0261 1.8554 2.4491 3.3391 2.7385 2.9932 3.3702 1.1892 1.3082 1.6017 3.0136 3.0205 2.1917 2.0092 2.6456 2.7339 2.3262 2.6958 2.9162 2.8829 2.2288 2.9279 2.6480 2.4701 2.2835 3.4839 3.2671 1.9052 1.6318 2.2107 2.6411 2.0423 1.9496 1.6916 2.6087 1.7221 2.3486 1.9434 2.1440 2.4406 1.8546 1.7151 1.4890 1.6069 1.9386 1.7128 2.0169 2.2835 2.1478 1.4666 2.0370 2.0469 1.7724 2.5357 1.4998 2.0479 1.3936 1.3551 1.3062 1.2421 1.7476 1.4416 1.3681 1.3467 1.2986 1.3400 1.6256 1.8438 1.3756 1.5381 1.5971 1.5966 1.3816 1.2116 1.2087 1.0978 1.0985 1.0959 1.1512 1.0899 1.1071 1.0881 1.0396 1.0400 1.0570 1.0798 1.0547 1.0497 1.0482 7.5231 7.7323 1.0596 1.0771 1.0609 1.0616 1.0606 1.0632 1.0622 1.0637 1.0610 1.0378 1.0371 1.0945 1.0834 1.0946 1.0739 1.0971 1.0975 1.1014 1.0996 1.1000 1.0995 1.1004 1.1004 1.0997 1.0998 0.0012 0.0014 0.0021 0.0047 0.0041 0.0050 0.0135 0.0261 0.0318 0.0354 0.0524 0.0235 0.0262 0.0445 0.0983 0.1102 0.0904 0.0898 0.1633 0.1842 0.1850 0.2525 0.3135 0.3240 0.2841 0.4230 0.4041 0.3864 0.4952 0.7916 0.8014 0.5896 0.5257 0.7311 1.0098 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