Gaussian 09 GINC-KIMIK2029 CBGUSER 000213030 EM64L-G09RevD.01 17-Nov-2017 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 198.15589999999992 0 1 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-626.inp" -scrdir="/scratch/" chk=000213030.chk nprocshared=4 mem=7GB #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 000213030 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 6 9 3 4 5 6 17 18 7 19 20 8 21 22 23 24 25 26 27 28 29 30 10 31 32 11 12 14 33 15 34 14 15 16 35 36 37 38 39 1.451 1.4482 1.496 1.5002 1.502 1.5375 1.1111 1.1119 1.5294 1.1139 1.1113 1.5295 1.1133 1.1114 1.1022 1.1023 1.0961 1.0986 1.0943 1.0959 1.0987 1.0945 1.5047 1.1069 1.1063 1.403 1.4011 1.3956 1.0881 1.3958 1.0928 1.4045 1.4037 1.4948 1.0876 1.0878 1.098 1.1001 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 8 8 21 1 1 1 3 3 23 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 10 10 31 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 37 37 38 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 11 12 12 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 37 38 39 38 39 39 113.1087 111.9012 110.9472 111.5573 107.0886 114.2102 111.1875 109.7245 108.9623 105.6009 110.0309 107.9687 112.8065 109.0421 110.2421 106.6084 109.903 108.3256 112.7923 109.0204 110.1871 106.4802 102.7722 109.9227 109.2545 112.0592 112.733 109.8555 112.0558 110.7936 111.0707 106.824 107.9146 107.9843 112.0243 110.8181 111.0543 106.8107 107.9473 107.99 106.595 108.7648 108.7023 111.2157 111.6016 109.8414 119.0511 121.278 119.6699 120.1204 120.2728 119.6067 120.2041 119.2469 120.5488 119.3681 120.3059 120.3216 120.334 119.6867 119.9793 120.3033 119.6605 120.0362 112.2174 110.6053 112.3633 107.1887 106.9533 107.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 31 31 32 32 9 9 12 12 9 9 11 11 10 10 33 33 10 10 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 3 23 24 10 31 32 6 17 18 6 17 18 7 19 20 7 19 20 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 12 11 12 11 12 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 37 38 39 37 38 39 -176.8168 -57.36 63.2559 179.8512 59.8476 -59.721 -142.5152 95.7921 -23.5836 92.1794 -29.5133 -148.889 72.5249 -168.5729 -51.0346 -162.5069 -43.6047 73.9336 -159.5251 -40.5099 77.0922 74.9767 -166.0081 -48.4061 -173.6703 68.3697 -56.1806 -49.1993 -167.1592 68.2904 65.9692 -51.9908 -176.5411 -67.6018 51.6007 171.6165 174.1558 -66.6417 53.3741 57.4404 176.643 -63.3412 -68.7122 50.4692 170.4975 172.6997 -68.1189 51.9095 56.1834 175.3648 -64.6069 173.2169 -7.1543 -68.3745 111.2543 54.6709 -125.7003 179.5241 -0.467 -0.1108 179.8982 -179.604 0.5598 0.0225 -179.8137 0.0577 179.9801 -179.9512 -0.0288 0.1192 -179.8567 179.9533 -0.0226 0.083 -179.8392 179.3233 -0.5989 -0.1714 179.8044 -179.4116 0.5643 149.269 -91.0873 28.696 -31.498 88.1457 -152.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8588 LenP2D= 27181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00197 0.00299 0.00330 0.00438 0.00532 0.00546 0.00824 0.00988 0.01078 0.01487 0.01574 0.01827 0.02031 0.02067 0.02079 0.02097 0.02103 0.02115 0.02124 0.04301 0.04355 0.04626 0.05305 0.05352 0.05430 0.05464 0.05525 0.05555 0.05590 0.05679 0.05856 0.06245 0.07155 0.07246 0.07442 0.08928 0.09224 0.09423 0.10988 0.11749 0.12626 0.12907 0.12971 0.13543 0.13922 0.15462 0.15832 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16020 0.16037 0.16093 0.16369 0.19490 0.20028 0.21390 0.21936 0.22011 0.22547 0.22950 0.23750 0.24147 0.24934 0.25017 0.25044 0.27069 0.28729 0.29355 0.29609 0.30522 0.31899 0.32256 0.32290 0.32433 0.32498 0.32595 0.32911 0.32956 0.33130 0.33400 0.33432 0.33507 0.33619 0.33768 0.33843 0.33894 0.33923 0.33978 0.34151 0.34289 0.34342 0.34544 0.34744 0.35046 0.35076 0.35085 0.35610 0.38721 0.40871 0.41578 0.42372 0.45097 0.45352 0.45778 0.49742 RFO step: Lambda=-8.41689871D-09. 1 2 0.00061743 0.00000019 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.77363 2.76078 2.80664 2.80941 2.81281 2.90075 2.10768 2.08619 2.91124 2.08866 2.11638 2.91144 2.09030 2.11657 2.09953 2.10341 2.08876 2.08614 2.09050 2.08823 2.08617 2.09037 2.87142 2.10696 2.10675 2.67794 2.67187 2.66660 2.07525 2.67090 2.06607 2.68227 2.67894 2.87185 2.07343 2.07388 2.08721 2.09328 2.08730 1.95939 1.97988 1.96307 1.97751 1.93226 1.96326 1.91340 1.90005 1.89006 1.86220 1.96862 1.88011 1.94538 1.89280 1.91566 1.85676 1.97389 1.87819 1.94262 1.89443 1.91613 1.85361 1.87224 1.93325 1.92020 1.91859 1.93430 1.88575 1.95246 1.92052 1.92882 1.88388 1.87754 1.89901 1.95393 1.92191 1.92759 1.88261 1.87709 1.89902 1.91620 1.91475 1.91664 1.92346 1.92231 1.87000 2.08837 2.12284 2.07196 2.10638 2.09213 2.08466 2.10053 2.07153 2.11113 2.05645 2.11244 2.11413 2.11247 2.08658 2.08414 2.11856 2.08288 2.08174 1.94567 1.93951 1.94702 1.87130 1.88496 1.87181 -3.12211 -1.02815 1.05560 -3.13710 1.02983 -1.02107 -2.49692 1.65614 -0.41277 1.51316 -0.61696 -2.68587 1.29913 -2.89581 -0.86514 -2.71822 -0.62996 1.40071 -2.68752 -0.59531 1.42891 1.32135 -2.86963 -0.84540 -3.05576 1.12415 -0.95924 -0.88903 -2.99230 1.20749 1.12928 -0.97400 -3.05739 -1.07111 1.02286 3.12050 3.13117 -1.05805 1.03959 1.10944 -3.07978 -0.98214 -1.08354 1.01073 3.10850 3.11677 -1.07215 1.02562 1.09763 -3.09129 -0.99352 3.10121 -0.04716 -1.07097 2.06385 0.98858 -2.15979 3.13489 -0.00271 -0.00013 -3.13773 -3.13513 0.00449 -0.00025 3.13937 0.00344 -3.13769 3.14106 -0.00008 -0.00269 3.13785 3.14092 -0.00172 -0.00618 3.13496 3.11609 -0.02596 0.00582 -3.13473 -3.11643 0.02621 2.62205 -1.57475 0.51317 -0.53951 1.54687 -2.64839 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00012 0.00012 0.00008 0.00007 0.00025 0.00018 0.00023 0.00020 0.00012 0.00017 0.00024 0.00017 0.00022 -0.00014 -0.00015 -0.00015 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 0.00039 0.00044 0.00038 0.00043 0.00040 0.00045 0.00007 0.00006 0.00002 0.00001 -0.00008 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00034 0.00035 0.00035 0.00034 0.00035 0.00036 -0.00004 -0.00002 0.00006 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00009 0.00011 0.00006 -0.00006 0.00008 0.00000 -0.00005 -0.00004 0.00003 0.00006 0.00007 -0.00005 -0.00006 -0.00005 0.00010 -0.00006 0.00004 -0.00006 -0.00003 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00009 0.00000 -0.00007 0.00004 -0.00001 0.00007 0.00004 -0.00007 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00041 0.00041 0.00042 -0.00006 -0.00007 -0.00005 0.00008 0.00007 0.00010 -0.00004 -0.00005 -0.00002 0.00013 0.00012 0.00013 0.00015 0.00014 0.00015 -0.00037 -0.00042 -0.00045 -0.00046 -0.00051 -0.00054 0.00028 0.00024 0.00024 0.00024 0.00020 0.00021 0.00017 0.00014 0.00014 0.00043 0.00038 0.00042 0.00037 0.00032 0.00036 0.00050 0.00044 0.00049 -0.00061 -0.00052 -0.00060 -0.00056 -0.00047 -0.00055 -0.00050 -0.00041 -0.00049 0.00005 0.00006 0.00003 0.00005 0.00003 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00036 0.00037 0.00037 0.00035 0.00036 0.00036 2.77359 2.76076 2.80669 2.80936 2.81274 2.90074 2.10767 2.08619 2.91126 2.08867 2.11639 2.91145 2.09031 2.11660 2.09954 2.10340 2.08876 2.08614 2.09050 2.08823 2.08618 2.09037 2.87139 2.10696 2.10676 2.67793 2.67190 2.66663 2.07525 2.67090 2.06607 2.68226 2.67895 2.87187 2.07343 2.07387 2.08721 2.09328 2.08730 1.95945 1.97993 1.96298 1.97762 1.93232 1.96320 1.91348 1.90005 1.89001 1.86217 1.96865 1.88017 1.94545 1.89275 1.91560 1.85671 1.97399 1.87814 1.94267 1.89437 1.91610 1.85359 1.87219 1.93330 1.92019 1.91858 1.93432 1.88573 1.95242 1.92061 1.92881 1.88381 1.87758 1.89900 1.95400 1.92195 1.92752 1.88262 1.87709 1.89897 1.91622 1.91472 1.91665 1.92348 1.92231 1.86999 2.08838 2.12283 2.07195 2.10639 2.09213 2.08466 2.10054 2.07152 2.11112 2.05646 2.11242 2.11413 2.11246 2.08658 2.08414 2.11855 2.08288 2.08175 1.94569 1.93951 1.94703 1.87130 1.88493 1.87180 -3.12170 -1.02775 1.05602 -3.13716 1.02976 -1.02112 -2.49684 1.65621 -0.41266 1.51312 -0.61701 -2.68589 1.29925 -2.89568 -0.86500 -2.71807 -0.62982 1.40086 -2.68789 -0.59573 1.42847 1.32089 -2.87014 -0.84594 -3.05549 1.12439 -0.95900 -0.88879 -2.99210 1.20770 1.12945 -0.97386 -3.05725 -1.07068 1.02324 3.12092 3.13154 -1.05773 1.03995 1.10993 -3.07934 -0.98166 -1.08415 1.01021 3.10790 3.11621 -1.07262 1.02506 1.09713 -3.09170 -0.99401 3.10125 -0.04710 -1.07094 2.06390 0.98862 -2.15974 3.13491 -0.00270 -0.00012 -3.13773 -3.13518 0.00449 -0.00028 3.13938 0.00346 -3.13772 3.14109 -0.00009 -0.00266 3.13790 3.14090 -0.00172 -0.00620 3.13498 3.11606 -0.02595 0.00582 -3.13475 -3.11642 0.02620 2.62241 -1.57438 0.51354 -0.53916 1.54723 -2.64803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003350 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.107222e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 6 9 3 4 5 6 17 18 7 19 20 8 21 22 23 24 25 26 27 28 29 30 10 31 32 11 12 14 33 15 34 14 15 16 35 36 37 38 39 1.4677 1.4609 1.4852 1.4867 1.4885 1.535 1.1153 1.104 1.5406 1.1053 1.1199 1.5407 1.1061 1.12 1.111 1.1131 1.1053 1.1039 1.1062 1.105 1.104 1.1062 1.5195 1.115 1.1148 1.4171 1.4139 1.4111 1.0982 1.4134 1.0933 1.4194 1.4176 1.5197 1.0972 1.0974 1.1045 1.1077 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 8 8 21 1 1 1 3 3 23 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 10 10 31 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 37 37 38 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 11 12 12 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 37 38 39 38 39 39 112.2645 113.439 112.4756 113.303 110.7103 112.4865 109.6298 108.8649 108.2925 106.6963 112.7936 107.7221 111.4621 108.4496 109.7591 106.3845 113.0956 107.6125 111.3041 108.5429 109.7862 106.2038 107.2712 110.7668 110.0192 109.9271 110.8272 108.0453 111.8676 110.0378 110.513 107.9382 107.5754 108.8052 111.9517 110.1172 110.4429 107.8659 107.5495 108.8059 109.7904 109.7071 109.8155 110.2063 110.1403 107.143 119.6548 121.6295 118.7146 120.687 119.8702 119.4425 120.3513 118.6898 120.9587 117.826 121.0339 121.1306 121.0354 119.5524 119.4122 121.3848 119.3401 119.2751 111.4785 111.1255 111.5558 107.2178 108.0003 107.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 31 31 32 32 9 9 12 12 9 9 11 11 10 10 33 33 10 10 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 3 23 24 10 31 32 6 17 18 6 17 18 7 19 20 7 19 20 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 12 11 12 11 12 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 37 38 39 37 38 -178.8835 -58.9089 60.4816 -179.7428 59.0048 -58.5029 -143.0629 94.8899 -23.6497 86.6979 -35.3493 -153.8889 74.4344 -165.9176 -49.5687 -155.7423 -36.0942 80.2547 -153.9837 -34.1089 81.8707 75.7077 -164.4175 -48.4378 -175.0823 64.409 -54.9606 -50.9377 -171.4464 69.1839 64.7027 -55.806 -175.1757 -61.3701 58.6053 178.7913 179.4028 -60.6217 59.5642 63.566 -176.4586 -56.2727 -62.0821 57.9107 178.1039 178.5775 -61.4296 58.7635 62.8894 -177.1177 -56.9246 177.686 -2.7021 -61.3621 118.2498 56.6415 -123.7466 179.6158 -0.1554 -0.0074 -179.7786 -179.6297 0.2574 -0.0143 179.8728 0.1973 -179.7766 179.9694 -0.0045 -0.1542 179.7858 179.9614 -0.0986 -0.354 179.6199 178.5386 -1.4874 0.3334 -179.6066 -178.5581 1.5019 150.2326 -90.2265 29.4025 -30.9115 88.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.484480 0.000000 4.432374 1.488474 2.472176 2.485269 0.000000 1.467741 2.484870 1.535010 3.730172 3.235842 0.000000 5.147584 2.521532 3.160236 1.540560 3.816753 4.104945 0.000000 5.652101 2.527515 3.803476 3.178806 1.540667 4.308136 4.311712 0.000000 1.460943 4.911001 3.751653 6.098215 5.506023 2.431766 6.270886 6.539336 0.000000 2.438527 6.168521 4.851288 7.265293 6.754269 3.765870 7.420775 7.905044 1.519488 0.000000 3.763245 7.424263 6.177911 8.569474 7.954850 4.960743 8.666278 9.000773 2.539251 1.417105 0.000000 2.761568 6.370437 4.924162 7.305056 6.991814 4.229004 7.507483 8.310587 2.561499 1.413893 2.435685 0.000000 5.084720 8.788230 7.366334 9.757487 9.349942 6.519258 9.884485 10.610588 4.385420 2.866118 2.463976 2.468655 0.000000 4.893705 8.625094 7.299073 9.710742 9.156828 6.207760 9.801293 10.279441 3.842866 2.457736 1.411104 2.816684 1.419397 0.000000 4.174085 7.739538 6.276511 8.619106 8.336616 5.641743 8.796819 9.683230 3.856496 2.452812 2.809014 1.413379 1.417632 2.429587 0.000000 6.562438 10.229743 8.786557 11.152879 10.776675 8.010654 11.273322 12.070135 5.904919 4.385630 3.859120 3.863451 1.519719 2.558980 2.558679 0.000000 2.578647 2.171850 1.115336 3.070487 2.606916 2.169648 4.009866 4.119813 3.974854 4.855188 6.218050 4.718625 7.155038 7.228204 5.990705 8.510919 0.000000 2.679046 2.127489 1.103962 2.516601 3.379716 2.153775 2.755216 4.639409 4.030926 4.967505 6.323245 4.872694 7.313309 7.358209 6.159988 8.687027 1.780506 0.000000 5.771827 2.105279 3.402233 1.105270 2.543381 4.549447 2.161637 2.730981 6.970708 8.204736 9.480028 8.305635 10.755217 10.660939 9.635205 12.164532 3.898814 3.595761 0.000000 5.038036 2.163994 2.699495 1.119941 2.940990 4.169129 2.189554 3.884206 6.413048 7.414490 8.782746 7.241434 9.706048 9.819701 8.473469 11.030806 2.938795 2.557786 1.781637 0.000000 3.910478 2.106055 2.513093 3.400499 1.106141 2.852464 4.616490 2.163590 4.844398 6.062951 7.196277 6.380991 8.643133 8.394005 7.708691 10.066874 2.458672 3.586763 3.617203 3.789537 0.000000 4.984408 2.163667 2.938474 2.688976 1.120040 3.988046 4.200370 2.190073 6.180773 7.288481 8.548570 7.334140 9.711840 9.661697 8.609130 11.076216 2.715990 3.717760 2.658941 2.735265 1.780307 0.000000 2.131902 2.777710 2.180167 3.832807 3.766904 1.111022 3.816927 4.570884 2.699949 4.103148 5.163370 4.723636 6.891285 6.460245 6.115661 8.393766 3.091540 2.463222 4.629362 4.461549 3.570327 4.644553 0.000000 2.124090 2.717469 2.193211 4.158501 2.961892 1.113077 4.753535 3.859523 2.701754 4.096411 5.143309 4.730107 6.881208 6.441617 6.117722 8.376209 2.581926 3.088709 4.776965 4.677292 2.289569 3.811035 1.799851 0.000000 4.543510 2.824052 2.911475 2.205343 4.274467 3.738940 1.105323 5.018748 5.650032 6.678842 7.923325 6.696540 9.024489 8.993489 7.937377 10.381578 3.784926 2.187107 3.098675 2.575556 4.887717 4.675615 3.407265 4.591002 0.000000 5.372778 2.774348 3.581439 2.181155 3.986109 4.185561 1.103935 4.162302 6.311521 7.580348 8.727642 7.862392 10.175734 9.941427 9.194026 11.609216 4.564605 3.362454 2.500906 3.105920 4.737537 4.593978 3.672541 4.709452 1.786627 0.000000 6.151022 3.473086 4.133595 2.188950 4.630254 5.178836 1.106247 5.020714 7.307749 8.394108 9.655680 8.384946 10.754272 10.744688 9.622744 12.100672 4.866239 3.628071 2.502289 2.508617 5.527038 4.837833 4.902471 5.839798 1.784369 1.797159 0.000000 6.361554 2.837369 4.278256 2.942594 2.206278 4.991072 3.986694 1.105046 7.333044 8.699035 9.841093 9.038318 11.398489 11.115003 10.413704 12.855471 4.666761 4.925163 2.157455 3.661252 3.100776 2.572774 5.134178 4.722657 4.873222 3.837584 4.492690 0.000000 5.520576 2.777127 3.965029 3.598784 2.182276 4.108378 4.424559 1.103951 6.211553 7.659604 8.652582 8.237140 10.455720 9.989767 9.633966 11.947831 4.480988 4.796508 3.276963 4.487665 2.509410 3.107286 4.166668 3.577561 5.068051 4.023548 5.232784 1.785595 0.000000 6.306056 3.477124 4.610385 4.151037 2.188098 5.054672 5.377423 1.106175 7.134395 8.454077 9.503484 8.862568 11.098794 10.759637 10.200228 12.533070 4.725425 5.526462 3.641781 4.708534 2.497935 2.512206 5.437259 4.441266 6.079205 5.261903 6.041074 1.783792 1.797122 0.000000 2.115663 5.090029 4.075404 6.186699 5.860637 2.684194 6.108489 6.745198 1.114954 2.173083 2.857645 3.276926 4.876017 4.187142 4.482421 6.371773 4.558869 4.217322 7.051400 6.630091 5.322781 6.649647 2.470895 3.063708 5.453175 6.006957 7.137029 7.462369 6.279439 7.440278 0.000000 2.116950 5.056485 4.087390 6.394764 5.377765 2.681849 6.732051 6.277785 1.114843 2.172157 2.824528 3.307557 4.878585 4.167239 4.507004 6.366245 4.241549 4.617778 7.148283 6.783584 4.562523 6.100896 3.045486 2.469575 6.261849 6.684534 7.810521 7.179012 5.892267 6.740181 1.794091 0.000000 4.156234 7.598461 6.491258 8.809673 8.084194 5.119296 8.871730 8.975660 2.740683 2.182727 1.098176 3.434156 3.452087 2.172707 3.907130 4.730669 6.648266 6.724728 9.656472 9.150529 7.299757 8.785898 5.184462 5.156842 8.195017 8.797668 9.899104 9.842141 8.507099 9.460244 2.802890 2.742253 0.000000 2.348598 5.624972 4.145642 6.454039 6.284378 3.750558 6.717209 7.681531 2.756018 2.163017 3.422104 1.093316 3.461097 3.909960 2.186966 4.744254 3.854083 4.019614 7.470462 6.290111 5.775684 6.529037 4.353783 4.375060 5.919423 7.183129 7.546779 8.341733 7.719008 8.260880 3.507766 3.557494 4.332053 0.000000 5.877724 9.578984 8.294924 10.697415 10.082758 7.126962 10.756713 11.139420 4.711676 3.446844 2.173103 3.913849 2.179034 1.097213 3.427249 2.763657 8.256500 8.379248 11.628913 10.852439 9.287094 10.628759 7.313876 7.290251 9.955516 10.835251 11.713460 11.999914 10.788185 11.594579 4.939072 4.908856 2.492079 5.007093 0.000000 4.786289 8.118127 6.636030 8.873025 8.721663 6.231780 9.076006 10.142257 4.732699 3.441453 3.906424 2.173040 2.176152 3.426839 1.097449 2.761582 6.243179 6.426972 9.903873 8.592124 8.158998 8.868853 6.765617 6.775214 8.197866 9.586022 9.819757 10.819969 10.195532 10.655053 5.383083 5.419629 5.004556 2.513619 4.338391 0.000000 6.874624 10.434984 8.961932 11.237847 11.056978 8.337892 11.311835 12.412278 6.402604 4.904760 4.612696 4.122088 2.181438 3.429223 2.729218 1.104504 8.662689 8.746154 12.280110 11.028883 10.424942 11.288270 8.722397 8.815240 10.376718 11.727384 12.066246 13.135830 12.351800 12.916860 6.854832 6.992495 5.559241 4.833982 3.753526 2.526023 0.000000 7.005020 10.621406 9.193253 11.600176 11.031804 8.442668 11.851453 12.330155 6.374881 4.882768 4.357780 4.353984 2.179456 3.095657 3.084241 1.107718 8.808740 9.190303 12.577770 11.445135 10.259777 11.275264 8.932073 8.702431 11.011227 12.208842 12.697540 13.160782 12.251179 12.704762 6.970312 6.692465 5.188272 5.190112 3.209310 3.188131 1.780809 0.000000 7.215195 10.933429 9.514423 11.875840 11.521067 8.628601 11.907944 12.756812 6.396707 4.906689 4.115696 4.621557 2.182439 2.723750 3.433840 1.104550 9.329103 9.404847 12.888985 11.822402 10.802520 11.894191 8.905620 8.980951 10.997661 12.172174 12.748663 13.549795 12.555490 13.241452 6.719480 6.832834 4.811485 5.576310 2.517151 3.759437 1.787165 1.781175 0.000000 1.3934138 0.1440512 0.1392743 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= 198 198 198 198 198 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8488 LenP2D= 26838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.56D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.966808948816 -676.084006317418 -0.117197368603 -676.292238713994 -0.208232396576 -676.294146467579 -0.001907753585 -676.300514254775 -0.006367787196 -676.300715584008 -0.000201329233 -676.300732535049 -0.000016951042 -676.300735162437 -0.000002627388 -676.300681045276 0.000054117161 -676.300681256059 -0.000000210783 -676.300681251257 0.000000004802 -676.300681329232 -0.000000077975 -676.300681332291 -0.000000003058 -676.300681332464 -0.000000000173 -676.300681332482 -0.000000000018 -676.300681332 15 6.732618532053e+02 -3.674515793892e+03 1.274198465599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84278544e-01 -1.61808899e-01 6.93736924e-03 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 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 0.003956815 0.001847526 0.001404116 -0.001489962 0.010405420 0.017604567 -0.007334573 -0.005007563 -0.012170526 -0.004123090 -0.009874933 -0.005360709 0.004190178 -0.004232953 -0.010189922 0.006258439 0.013478998 0.011031453 -0.001345419 0.000663574 -0.003009790 -0.001805213 -0.003285625 -0.000544826 -0.003332284 0.006872861 0.006129885 -0.003375990 -0.007208120 -0.005994374 -0.000462157 -0.003224496 -0.001912441 -0.010666368 0.006136363 0.004047881 0.006636072 0.003270020 0.000656433 0.002742777 -0.002101334 -0.001643525 0.001123061 0.001125978 0.000731222 0.010403963 0.003131439 0.003624425 -0.001440399 -0.002908848 0.001325326 -0.001993856 -0.005733959 -0.000451726 0.005566893 0.001352157 -0.000895445 0.001808846 0.001545508 0.003882629 -0.002111986 0.003602431 -0.001922724 0.000415097 0.003457974 0.002761499 -0.005276195 0.000325752 -0.004058433 -0.005730163 -0.004698492 0.000681474 0.004896216 0.003328109 0.000137236 -0.001836343 -0.003983108 -0.001160577 -0.004218372 0.006601609 -0.000345648 -0.004914096 0.003183459 0.000993475 0.003116220 -0.001300479 -0.002819068 -0.002743802 -0.004634232 0.005660726 0.000949096 -0.003270176 -0.005229486 0.002006212 -0.005520853 -0.002954783 -0.001400701 -0.005121686 -0.003958297 -0.000415268 -0.001177511 -0.000786549 0.005605691 -0.002295103 -0.001579701 0.001586159 0.004869866 0.003342251 -0.000692247 0.004277345 0.001427943 0.002590433 -0.001620823 0.004547226 0.002856315 -0.002276096 -0.003001221 0.017604567 0.004764299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.308966413685 -676.308996399751 -0.000029986066 -676.308996474433 -0.000000074682 -676.308996504305 -0.000000029872 -676.308996516860 -0.000000012555 -676.308996517102 -0.000000000242 -676.308996517165 -0.000000000063 -676.308996517174 -0.000000000009 -676.308996517 8 6.727093530307e+02 -3.644578195211e+03 1.259486814987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.000001400 0.000001391 -0.000001754 0.000005286 -0.000000274 -0.000003987 0.000002566 -0.000000298 0.000002054 -0.000002420 -0.000002040 -0.000001231 0.000002531 0.000000279 0.000001576 -0.000005390 0.000003851 0.000002841 -0.000003640 0.000003628 0.000002803 -0.000002066 0.000003296 0.000005478 -0.000003391 198.15589999999992 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213030 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11793.inp" -scrdir="/scratch/" chk=000213030-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 000213030 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000030 0.080787 0.018255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.0730156724 206 476 206 61 61 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 39 39 39 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 0 198.15589999999992 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742229 0.000000 2.418333 1.485209 0.000000 4.845611 1.486677 2.484480 0.000000 4.432375 1.488474 2.472177 2.485269 0.000000 1.467742 2.484871 1.535011 3.730173 3.235843 0.000000 5.147583 2.521532 3.160236 1.540559 3.816753 4.104945 0.000000 5.652101 2.527515 3.803476 3.178806 1.540666 4.308136 4.311712 0.000000 1.460943 4.911001 3.751654 6.098215 5.506023 2.431766 6.270886 6.539336 0.000000 2.438527 6.168521 4.851289 7.265293 6.754269 3.765870 7.420775 7.905044 1.519487 0.000000 3.763244 7.424263 6.177911 8.569473 7.954850 4.960742 8.666278 9.000772 2.539250 1.417105 0.000000 2.761568 6.370437 4.924163 7.305056 6.991815 4.229004 7.507483 8.310587 2.561499 1.413893 2.435685 0.000000 5.084720 8.788230 7.366333 9.757486 9.349942 6.519258 9.884484 10.610588 4.385419 2.866118 2.463976 2.468654 0.000000 4.893705 8.625094 7.299074 9.710742 9.156829 6.207760 9.801293 10.279442 3.842866 2.457736 1.411105 2.816684 1.419396 0.000000 4.174085 7.739538 6.276512 8.619107 8.336617 5.641743 8.796819 9.683230 3.856496 2.452812 2.809015 1.413379 1.417632 2.429587 0.000000 6.562438 10.229743 8.786557 11.152879 10.776676 8.010653 11.273321 12.070135 5.904919 4.385630 3.859120 3.863451 1.519719 2.558979 2.558679 0.000000 2.578647 2.171850 1.115337 3.070487 2.606916 2.169649 4.009865 4.119812 3.974855 4.855189 6.218051 4.718625 7.155038 7.228205 5.990706 8.510919 0.000000 2.679046 2.127489 1.103961 2.516601 3.379716 2.153776 2.755216 4.639408 4.030927 4.967505 6.323245 4.872694 7.313309 7.358210 6.159989 8.687027 1.780506 0.000000 5.771827 2.105279 3.402233 1.105270 2.543381 4.549448 2.161637 2.730981 6.970709 8.204737 9.480028 8.305636 10.755217 10.660940 9.635206 12.164532 3.898814 3.595761 0.000000 5.038036 2.163994 2.699494 1.119941 2.940990 4.169129 2.189554 3.884205 6.413048 7.414490 8.782745 7.241433 9.706047 9.819701 8.473469 11.030806 2.938795 2.557785 1.781638 0.000000 3.910478 2.106054 2.513094 3.400499 1.106141 2.852465 4.616490 2.163590 4.844399 6.062951 7.196277 6.380991 8.643133 8.394005 7.708692 10.066874 2.458672 3.586762 3.617203 3.789536 0.000000 4.984408 2.163667 2.938475 2.688976 1.120041 3.988047 4.200370 2.190073 6.180774 7.288481 8.548570 7.334140 9.711839 9.661698 8.609130 11.076216 2.715990 3.717759 2.658941 2.735265 1.780307 0.000000 2.131902 2.777710 2.180167 3.832806 3.766904 1.111021 3.816927 4.570884 2.699949 4.103148 5.163370 4.723635 6.891284 6.460245 6.115661 8.393765 3.091540 2.463222 4.629363 4.461548 3.570327 4.644553 0.000000 2.124090 2.717469 2.193212 4.158501 2.961893 1.113077 4.753535 3.859523 2.701755 4.096411 5.143309 4.730107 6.881207 6.441617 6.117722 8.376208 2.581926 3.088709 4.776966 4.677291 2.289570 3.811036 1.799852 0.000000 4.543510 2.824053 2.911475 2.205343 4.274468 3.738940 1.105324 5.018748 5.650032 6.678841 7.923325 6.696539 9.024489 8.993489 7.937377 10.381577 3.784926 2.187107 3.098676 2.575556 4.887716 4.675615 3.407265 4.591002 0.000000 5.372778 2.774349 3.581439 2.181155 3.986109 4.185562 1.103935 4.162302 6.311521 7.580348 8.727641 7.862392 10.175733 9.941427 9.194027 11.609216 4.564605 3.362454 2.500907 3.105920 4.737537 4.593978 3.672542 4.709452 1.786627 0.000000 6.151021 3.473086 4.133594 2.188950 4.630254 5.178835 1.106246 5.020713 7.307749 8.394107 9.655679 8.384946 10.754272 10.744688 9.622744 12.100671 4.866238 3.628071 2.502289 2.508618 5.527037 4.837833 4.902470 5.839797 1.784368 1.797158 0.000000 6.361555 2.837369 4.278256 2.942594 2.206278 4.991073 3.986694 1.105046 7.333045 8.699035 9.841093 9.038319 11.398489 11.115004 10.413705 12.855472 4.666762 4.925163 2.157456 3.661253 3.100776 2.572775 5.134179 4.722658 4.873222 3.837585 4.492690 0.000000 5.520576 2.777127 3.965030 3.598785 2.182276 4.108378 4.424559 1.103951 6.211554 7.659604 8.652582 8.237140 10.455720 9.989767 9.633967 11.947831 4.480988 4.796508 3.276964 4.487665 2.509410 3.107287 4.166669 3.577561 5.068051 4.023549 5.232784 1.785595 0.000000 6.306057 3.477124 4.610386 4.151037 2.188098 5.054672 5.377423 1.106175 7.134396 8.454077 9.503484 8.862569 11.098794 10.759638 10.200228 12.533070 4.725425 5.526462 3.641781 4.708534 2.497935 2.512207 5.437259 4.441267 6.079205 5.261904 6.041074 1.783792 1.797122 0.000000 2.115663 5.090029 4.075404 6.186699 5.860637 2.684193 6.108488 6.745198 1.114953 2.173083 2.857645 3.276926 4.876017 4.187142 4.482421 6.371772 4.558869 4.217322 7.051400 6.630091 5.322781 6.649647 2.470894 3.063708 5.453174 6.006957 7.137028 7.462369 6.279439 7.440278 0.000000 2.116950 5.056485 4.087391 6.394764 5.377765 2.681848 6.732051 6.277785 1.114843 2.172157 2.824527 3.307556 4.878584 4.167239 4.507004 6.366245 4.241549 4.617778 7.148283 6.783583 4.562523 6.100896 3.045486 2.469575 6.261848 6.684534 7.810520 7.179013 5.892268 6.740181 1.794091 0.000000 4.156234 7.598461 6.491259 8.809673 8.084195 5.119296 8.871730 8.975660 2.740683 2.182727 1.098176 3.434156 3.452087 2.172707 3.907131 4.730669 6.648267 6.724729 9.656473 9.150529 7.299757 8.785898 5.184462 5.156841 8.195017 8.797668 9.899103 9.842141 8.507099 9.460245 2.802891 2.742253 0.000000 2.348597 5.624971 4.145642 6.454039 6.284378 3.750558 6.717208 7.681530 2.756017 2.163017 3.422104 1.093317 3.461096 3.909960 2.186966 4.744254 3.854083 4.019614 7.470462 6.290110 5.775684 6.529037 4.353782 4.375060 5.919422 7.183128 7.546778 8.341733 7.719008 8.260880 3.507765 3.557494 4.332053 0.000000 5.877725 9.578985 8.294924 10.697415 10.082758 7.126962 10.756713 11.139420 4.711676 3.446844 2.173104 3.913850 2.179034 1.097213 3.427250 2.763657 8.256501 8.379249 11.628914 10.852439 9.287095 10.628760 7.313877 7.290251 9.955516 10.835251 11.713460 11.999914 10.788185 11.594580 4.939072 4.908857 2.492080 5.007093 0.000000 4.786289 8.118128 6.636030 8.873026 8.721664 6.231780 9.076006 10.142257 4.732699 3.441453 3.906424 2.173040 2.176152 3.426839 1.097449 2.761581 6.243180 6.426973 9.903873 8.592123 8.158999 8.868853 6.765617 6.775214 8.197866 9.586022 9.819757 10.819970 10.195532 10.655053 5.383083 5.419629 5.004556 2.513619 4.338391 0.000000 6.874624 10.434984 8.961932 11.237847 11.056978 8.337892 11.311835 12.412278 6.402604 4.904760 4.612696 4.122088 2.181438 3.429222 2.729218 1.104503 8.662690 8.746154 12.280110 11.028883 10.424942 11.288270 8.722396 8.815240 10.376717 11.727384 12.066245 13.135830 12.351800 12.916860 6.854832 6.992494 5.559241 4.833982 3.753526 2.526022 0.000000 7.005020 10.621406 9.193253 11.600176 11.031804 8.442667 11.851453 12.330155 6.374881 4.882768 4.357781 4.353984 2.179457 3.095656 3.084240 1.107718 8.808741 9.190303 12.577771 11.445134 10.259777 11.275264 8.932073 8.702430 11.011226 12.208842 12.697540 13.160783 12.251180 12.704762 6.970312 6.692464 5.188272 5.190112 3.209310 3.188131 1.780808 0.000000 7.215195 10.933429 9.514423 11.875840 11.521067 8.628601 11.907944 12.756812 6.396707 4.906689 4.115696 4.621557 2.182439 2.723750 3.433840 1.104550 9.329103 9.404847 12.888985 11.822402 10.802520 11.894191 8.905620 8.980951 10.997661 12.172174 12.748663 13.549796 12.555490 13.241452 6.719480 6.832834 4.811485 5.576311 2.517151 3.759436 1.787165 1.781175 0.000000 C14H23NO 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 0 198.15589999999992 AuxInfo=1/0/N:7,8,16,4,5,14,15,11,12,3,6,9,13,10,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s10;;s11s13;s12s13;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3934137 0.1440512 0.1392743 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= 10153 NPrTT= 50491 LenC2= 8488 LenP2D= 26838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.56D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.992122273350 -676.102199513748 -0.110077240398 -676.300532759922 -0.198333246174 -676.302072731853 -0.001539971931 -676.308680909714 -0.006608177861 -676.308915961595 -0.000235051882 -676.308934958635 -0.000018997039 -676.308937706466 -0.000002747831 -676.308994282843 -0.000056576377 -676.308994527808 -0.000000244965 -676.308994463580 0.000000064227 -676.308994588899 -0.000000125318 -676.308994590821 -0.000000001922 -676.308994590943 -0.000000000122 -676.308994590947 -0.000000000005 -676.308994591 15 6.727094245088e+02 -3.644578365952e+03 1.259486931179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749369. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.64D+02 6.94D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 7.67D+01 2.05D+00. 117 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 2.47D-01 6.23D-02. 117 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 5.38D-05 1.02D-03. 52 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 4.86D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.59D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.70D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.342 -3.756 143.631 4.305 -16.742 127.508 319.746 -2.527 248.731 6.277 -53.869 220.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.300S 2017-11-17T17:40:27.000+01:00 -18.75898 -13.98282 -9.94391 -9.93500 -9.91622 -9.91497 -9.91304 -9.90572 -9.90514 -9.89710 -9.89493 -9.89239 -9.88975 -9.88610 -9.88034 -9.87905 -0.93059 -0.83035 -0.76995 -0.70831 -0.68308 -0.68107 -0.66269 -0.64480 -0.61985 -0.57839 -0.55631 -0.55180 -0.53350 -0.50723 -0.50033 -0.44214 -0.43978 -0.43322 -0.41727 -0.40743 -0.39608 -0.39351 -0.38937 -0.38058 -0.36895 -0.36542 -0.36449 -0.36008 -0.34451 -0.33245 -0.33074 -0.32684 -0.31489 -0.30807 -0.30479 -0.29736 -0.29263 -0.28823 -0.28715 -0.28299 -0.26248 -0.21644 -0.20689 -0.19625 -0.15674 -0.02879 -0.02257 0.05199 0.08408 0.08869 0.09140 0.09674 0.09954 0.10196 0.11033 0.11406 0.12183 0.12729 0.13617 0.14478 0.14799 0.15090 0.15617 0.16265 0.16588 0.16702 0.17011 0.17482 0.17658 0.18050 0.18558 0.19025 0.19080 0.19458 0.20070 0.20390 0.20628 0.21417 0.21837 0.22018 0.23191 0.24541 0.24797 0.25416 0.26088 0.26718 0.27305 0.27509 0.27839 0.29839 0.30524 0.31370 0.31650 0.31989 0.33436 0.34043 0.34628 0.35412 0.35704 0.36649 0.36989 0.37869 0.38739 0.39347 0.39543 0.40638 0.41563 0.42046 0.42238 0.43415 0.43992 0.44351 0.44909 0.45713 0.46083 0.46910 0.48101 0.49305 0.49936 0.50733 0.53012 0.54682 0.55115 0.61159 0.64270 0.65920 0.67419 0.72551 0.73506 0.76111 0.76749 0.79870 0.80685 0.85996 0.87942 0.88327 0.89885 0.90703 0.92382 0.93521 0.94376 0.94803 0.96348 0.96944 0.98313 1.00297 1.01253 1.03146 1.04684 1.05289 1.05711 1.07039 1.08633 1.09024 1.09296 1.10009 1.10096 1.12013 1.13537 1.14722 1.16628 1.17969 1.19570 1.21287 1.25199 1.27867 1.29300 1.32176 1.36556 1.36969 1.41595 1.47626 1.51384 1.78458 22.33531 22.50098 22.52860 22.54792 22.55757 22.58724 22.58805 22.62554 22.63826 22.64787 22.65740 22.67464 22.72019 22.79705 31.54162 41.54625 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 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 -0.292598 -0.111980 -0.387568 -0.323539 -0.327977 -0.248493 -0.671800 -0.671770 -0.344380 0.377843 -0.374610 -0.408501 0.438140 -0.392299 -0.375682 -0.809466 0.212520 0.218737 0.203725 0.188585 0.207092 0.189728 0.204019 0.186460 0.211238 0.226079 0.206009 0.208281 0.225574 0.206620 0.202343 0.199090 0.223003 0.274334 0.226078 0.225865 0.223899 0.233464 0.221936 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 O N C C C C C C C C C C C C C C -0.292598 -0.111980 0.043689 0.068770 0.068843 0.141986 -0.028474 -0.031294 0.057053 0.377843 -0.151607 -0.134166 0.438140 -0.166221 -0.149817 -0.130167 0.00000 3.10734702e-01 -2.47975228e-01 1.44308363e-02 2.21342163e+02 -3.75635733e+00 1.43630930e+02 4.30513587e+00 -1.67415694e+01 1.27507897e+02 -4.5600 -1.8417 -0.0008 -0.0004 -0.0003 11.1172 17.0536 28.3150 40.3856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5639 26.7185 40.0576 45.2830 48.8097 75.1678 85.2757 95.0352 99.0170 138.4928 159.8954 188.7976 215.1212 232.0409 290.0399 298.8211 301.5001 314.3888 348.3883 405.4968 410.2807 428.1460 451.0324 487.6756 499.7887 550.3354 637.1042 711.1935 743.6274 746.3022 793.9767 796.3152 804.0696 809.7085 826.6881 856.1517 914.3712 940.3689 944.8550 980.9785 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