Gaussian 09 GINC-KIMIK2063 CBGUSER 000254040 EM64L-G09RevD.01 14-Feb-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 337.1373999999998 0 1 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5005.inp" -scrdir="/scratch/" chk=000254040.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 000254040 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 19 20 4 11 12 5 6 7 8 9 14 10 15 13 25 26 10 16 17 19 27 28 20 29 30 24 31 32 18 33 21 34 22 35 23 36 22 37 38 39 40 41 23 42 43 44 45 46 47 1.7937 1.7955 1.4625 1.4969 1.4971 1.3718 1.4628 1.4598 1.5068 1.4127 1.4224 1.414 1.4231 1.5372 1.1137 1.1119 1.4563 1.4216 1.4217 1.5284 1.1196 1.1147 1.53 1.1124 1.1218 1.5243 1.1083 1.1166 1.3805 1.0931 1.3803 1.0919 1.3802 1.0917 1.3799 1.092 1.4131 1.0887 1.1068 1.107 1.1071 1.1056 1.4129 1.0889 1.0888 1.0887 1.096 1.0962 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 13 13 25 6 6 10 7 7 9 3 3 3 19 19 27 3 3 3 20 20 29 8 8 8 24 24 31 6 6 18 7 7 21 9 9 22 10 10 23 14 14 22 1 1 1 11 11 38 2 2 2 12 12 40 15 15 23 16 16 18 17 17 21 13 13 13 45 45 46 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 12 5 6 6 7 8 8 9 14 14 10 15 15 13 25 26 25 26 26 10 16 16 9 17 17 19 27 28 27 28 28 20 29 30 29 30 30 24 31 32 31 32 32 18 33 33 21 34 34 22 35 35 23 36 36 22 37 37 11 38 39 38 39 39 12 40 41 40 41 41 23 42 42 18 43 43 21 44 44 45 46 47 46 47 47 114.1071 113.0507 112.9067 126.1852 112.5757 121.2391 119.767 122.8441 117.388 119.4647 121.5646 118.9705 120.1736 121.3314 118.4947 111.5085 111.4248 110.0542 109.9567 109.8096 103.8173 119.6036 119.0679 121.327 119.7229 119.2879 120.9882 108.6542 113.1362 108.0888 110.3404 109.8199 106.7379 107.3677 109.9885 113.4442 109.8628 109.8823 106.29 111.8238 110.0331 109.2373 110.1692 109.939 105.4384 120.9787 118.9688 120.0521 121.3168 119.2231 119.4597 121.0321 118.9769 119.9909 121.111 118.9285 119.9606 120.0377 120.5842 119.3781 107.8095 108.1112 107.8848 112.074 112.584 108.2064 107.8202 107.9734 107.9508 112.3323 112.2158 108.3749 120.0214 120.5736 119.405 119.9075 120.6368 119.4556 119.7632 120.7165 119.5202 111.9491 111.8198 111.0424 107.3632 107.2178 107.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 10 10 5 5 5 25 25 25 26 26 26 6 6 16 16 6 6 10 10 7 7 9 9 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 6 6 33 33 7 7 34 34 9 9 35 35 10 10 36 36 14 14 37 37 15 15 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 6 5 6 19 27 28 19 27 28 20 29 30 20 29 30 7 8 7 8 9 14 9 14 10 15 10 15 13 25 26 13 25 26 10 16 10 16 18 33 18 33 9 17 9 17 21 34 21 34 24 31 32 24 31 32 24 31 32 7 17 7 17 22 35 22 35 23 36 23 36 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 45 46 47 45 46 47 45 46 47 22 37 22 37 23 42 23 42 18 43 18 43 21 44 21 44 16 43 16 43 17 44 17 44 -61.6369 118.2661 69.194 -110.903 -62.4904 60.4116 178.383 166.6081 -70.4899 47.4815 80.9815 -159.5078 -40.6214 -147.5896 -28.079 90.8074 -179.2547 0.3873 0.8501 -179.5079 178.294 -1.8877 -1.7976 178.0207 0.7401 -179.4607 -178.9212 0.8781 -96.2072 27.0724 141.6771 83.4428 -153.2776 -38.6729 1.1329 -179.3051 -178.6901 0.8719 179.4884 -0.7358 -0.6924 179.0834 -1.3734 178.9943 178.8218 -0.8106 -179.1053 1.107 0.6972 -179.0904 -176.876 -54.1007 61.1985 59.0128 -178.212 -62.9127 -54.6194 68.1558 -176.5449 0.4187 -179.9553 -179.1331 0.4929 -0.4595 179.6265 179.0946 -0.8193 0.3736 -179.6648 -179.2539 0.7076 -176.714 -57.858 64.4065 58.7146 177.5706 -60.1649 -58.6788 60.1772 -177.5583 179.8182 -61.3357 61.0688 60.2271 179.0733 -58.5222 -56.3751 62.471 -175.1244 -59.4445 61.0814 -179.2447 177.8577 -61.6165 58.0575 62.0771 -177.397 -57.7231 0.0756 -179.9824 -179.6978 0.2441 -0.1228 179.9084 179.6643 -0.3045 -0.16 179.9763 179.753 -0.1107 0.2089 -179.9191 -179.7522 0.1198 0.3551 -179.7796 -179.5876 0.2778 -0.3366 179.7898 179.6326 -0.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 282 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 47 47 47 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= 19701 NPrTT= 97591 LenC2= 17309 LenP2D= 53615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.65D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00237 0.00279 0.00358 0.00388 0.00458 0.01043 0.01093 0.01283 0.01496 0.01573 0.01635 0.01694 0.01748 0.01880 0.01952 0.01987 0.01997 0.02046 0.02059 0.02111 0.02115 0.02135 0.02146 0.02168 0.02223 0.02233 0.02267 0.02764 0.03567 0.03967 0.04327 0.04633 0.04840 0.05032 0.05148 0.05349 0.05484 0.05534 0.05548 0.05589 0.05778 0.05816 0.06148 0.08260 0.09167 0.09250 0.09579 0.12122 0.12433 0.12797 0.13488 0.15589 0.15784 0.15869 0.15987 0.15995 0.16000 0.16000 0.16001 0.16002 0.16009 0.16039 0.16057 0.16137 0.16147 0.16397 0.20110 0.20591 0.21310 0.21978 0.21989 0.22015 0.22311 0.22548 0.22727 0.23026 0.23320 0.24220 0.24610 0.24816 0.24917 0.25188 0.25823 0.25997 0.27040 0.27938 0.29210 0.29411 0.29853 0.29998 0.31499 0.31828 0.31900 0.32007 0.32206 0.32422 0.32515 0.32643 0.32849 0.32912 0.32945 0.33123 0.33158 0.33684 0.34007 0.34106 0.34121 0.34408 0.34590 0.34621 0.34648 0.34838 0.34944 0.34954 0.34963 0.34974 0.36015 0.38187 0.38568 0.38973 0.39542 0.39896 0.40829 0.41257 0.42172 0.42565 0.43135 0.43419 0.47229 0.47335 0.47703 0.48580 0.49301 0.63572 RFO step: Lambda=-7.39834078D-08. 1 2 0.00105394 0.00000047 0.00000029 0.00000004 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 R43 R44 R45 R46 R47 R48 R49 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 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.58680 3.58309 2.74293 2.79076 2.78850 2.64437 2.76041 2.76336 2.87806 2.72427 2.70221 2.72701 2.70828 2.94505 2.08402 2.09311 2.76576 2.70086 2.70086 2.90885 2.09280 2.09408 2.90657 2.10342 2.08501 2.91576 2.09045 2.09146 2.64389 2.06561 2.64397 2.06589 2.64675 2.06654 2.64520 2.06634 2.68849 2.07012 2.07964 2.07733 2.07777 2.08010 2.68705 2.06982 2.06993 2.06988 2.09096 2.09107 2.08812 2.05820 2.07677 2.06160 2.10708 2.06189 2.11421 2.08652 2.11026 2.08629 2.09541 2.11061 2.07713 2.10429 2.11078 2.06809 1.98265 1.91958 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0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00037 0.00067 0.00049 0.00079 0.00026 0.00005 0.00023 0.00023 0.00002 0.00019 0.00131 0.00096 0.00102 0.00143 0.00109 0.00114 0.00028 0.00018 -0.00004 -0.00014 -0.00061 -0.00064 -0.00030 -0.00033 0.00040 0.00028 0.00050 0.00038 0.00012 0.00008 0.00016 0.00002 -0.00002 0.00006 0.00027 0.00023 0.00031 0.00026 -0.00013 -0.00030 -0.00016 -0.00033 -0.00042 -0.00036 -0.00031 -0.00025 0.00026 0.00026 0.00014 0.00014 0.00079 0.00080 0.00084 0.00074 0.00075 0.00079 0.00074 0.00075 0.00079 0.00008 0.00002 0.00014 0.00007 -0.00013 -0.00007 -0.00018 -0.00013 0.00019 0.00015 0.00026 0.00021 0.00016 0.00018 0.00018 0.00037 0.00039 0.00038 0.00017 0.00020 0.00019 0.00011 0.00012 0.00016 0.00035 0.00035 0.00039 0.00036 0.00037 0.00041 -0.00009 -0.00011 -0.00012 -0.00011 -0.00014 -0.00015 -0.00017 -0.00020 -0.00021 -0.00007 -0.00011 0.00010 0.00006 0.00003 0.00003 0.00003 0.00003 -0.00010 -0.00009 -0.00015 -0.00015 -0.00002 -0.00004 0.00002 0.00001 0.00020 0.00019 0.00024 0.00024 -0.00009 -0.00008 -0.00009 -0.00008 0.00003 -0.00015 0.00013 0.00013 0.00003 -0.00003 0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00036 0.00031 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00003 -0.00011 0.00001 0.00006 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00006 -0.00011 -0.00016 0.00005 -0.00008 0.00005 0.00027 0.00015 -0.00018 0.00014 -0.00021 0.00007 0.00004 -0.00006 0.00008 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00009 0.00000 -0.00006 0.00010 0.00003 0.00000 -0.00014 0.00005 0.00008 -0.00007 0.00004 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00077 0.00103 0.00076 0.00103 -0.00005 -0.00034 -0.00008 0.00012 -0.00017 0.00009 -0.00003 -0.00033 -0.00030 -0.00011 -0.00041 -0.00038 0.00017 0.00013 -0.00011 -0.00014 -0.00071 -0.00079 -0.00044 -0.00052 0.00061 0.00049 0.00064 0.00053 -0.00002 -0.00011 -0.00003 -0.00006 -0.00014 -0.00006 0.00048 0.00034 0.00056 0.00042 -0.00021 -0.00045 -0.00029 -0.00053 -0.00056 -0.00042 -0.00045 -0.00031 0.00032 0.00034 0.00020 0.00023 0.00056 0.00060 0.00064 0.00056 0.00059 0.00064 0.00054 0.00058 0.00062 0.00001 -0.00013 0.00016 0.00002 -0.00020 -0.00014 -0.00035 -0.00029 0.00021 0.00012 0.00036 0.00027 0.00034 0.00034 0.00045 0.00067 0.00067 0.00078 0.00037 0.00037 0.00048 0.00034 0.00026 0.00030 0.00061 0.00053 0.00058 0.00064 0.00057 0.00061 -0.00057 -0.00060 -0.00061 -0.00064 -0.00067 -0.00068 -0.00066 -0.00068 -0.00070 -0.00007 -0.00011 0.00018 0.00014 0.00000 0.00002 -0.00002 -0.00001 -0.00016 -0.00010 -0.00022 -0.00016 -0.00001 -0.00006 0.00008 0.00003 0.00029 0.00024 0.00034 0.00028 -0.00011 -0.00005 -0.00012 -0.00006 3.58683 3.58294 2.74306 2.79089 2.78853 2.64433 2.76046 2.76336 2.87810 2.72426 2.70221 2.72699 2.70826 2.94509 2.08402 2.09312 2.76569 2.70084 2.70084 2.90890 2.09276 2.09407 2.90659 2.10336 2.08503 2.91577 2.09043 2.09149 2.64387 2.06559 2.64398 2.06590 2.64674 2.06655 2.64519 2.06636 2.68850 2.07013 2.07963 2.07736 2.07778 2.08009 2.68705 2.06982 2.06993 2.06987 2.09095 2.09108 2.08812 2.05821 2.07641 2.06191 2.10708 2.06186 2.11424 2.08649 2.11031 2.08627 2.09537 2.11068 2.07710 2.10429 2.11078 2.06809 1.98268 1.91963 1.92659 1.88171 1.89525 1.85291 2.07989 2.06552 2.13776 2.08525 2.07014 2.12779 1.94771 1.93354 1.91248 1.89234 1.90401 1.87194 1.94069 1.95244 1.89805 1.89774 1.89929 1.87380 1.95395 1.91750 1.90338 1.91923 1.91440 1.85256 2.11938 2.05849 2.10531 2.12375 2.08715 2.07224 2.12288 2.09363 2.06668 2.12405 2.09220 2.06692 2.08882 2.09888 2.09549 1.90602 1.84274 1.84422 1.96617 1.96139 1.93506 1.90755 1.84803 1.83457 1.95943 1.96741 1.93835 2.08948 2.09718 2.09653 2.09267 2.09433 2.09618 2.09086 2.09546 2.09686 1.93999 1.94083 1.94101 1.87756 1.88042 1.88120 -1.33377 1.80205 1.36504 -1.78232 -1.64593 0.46446 2.52647 1.93473 -2.23807 -0.17606 2.21232 -1.94529 0.12135 -1.37300 0.75258 2.81922 3.09268 -0.06492 -0.04296 3.08262 -3.11717 0.03370 0.01863 -3.11368 0.03425 -3.09930 -3.09156 0.05808 -1.79901 0.31179 2.35067 1.32658 -2.84581 -0.80693 0.01502 -3.13065 -3.13567 0.00184 3.13099 -0.00585 -0.00142 -3.13826 -0.00097 -3.13740 3.13277 -0.00366 3.13517 0.00485 0.00146 -3.12886 -3.11513 -0.97741 1.04630 1.03610 -3.10936 -1.08565 -0.96437 1.17335 -3.08613 -0.02318 3.11307 3.12266 -0.02427 -0.00121 3.13878 3.13616 -0.00703 0.00147 3.13789 -3.13483 0.00159 -3.13816 -1.09656 1.10446 1.01078 3.05238 -1.02978 -1.02244 1.01916 -3.06301 3.09857 -1.13954 1.06537 0.94146 2.98653 -1.09175 -1.09438 0.95069 -3.12759 -1.03010 1.06130 -3.12522 3.11635 -1.07545 1.02123 1.08530 -3.10649 -1.00981 0.00029 -3.13974 3.13700 -0.00303 0.00302 -3.13584 3.13344 -0.00543 0.00008 3.14063 -3.13993 0.00062 0.00302 3.13968 -3.13347 0.00319 0.00040 -3.14015 3.14043 -0.00013 -0.00526 3.14127 3.13361 -0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.005043 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 19 20 4 11 12 5 6 7 8 9 14 10 15 13 25 26 10 16 17 19 27 28 20 29 30 24 31 32 18 33 21 34 22 35 23 36 22 37 38 39 40 41 23 42 43 44 45 46 47 1.8981 1.8961 1.4515 1.4768 1.4756 1.3993 1.4607 1.4623 1.523 1.4416 1.4299 1.4431 1.4332 1.5585 1.1028 1.1076 1.4636 1.4292 1.4292 1.5393 1.1075 1.1081 1.5381 1.1131 1.1033 1.543 1.1062 1.1068 1.3991 1.0931 1.3991 1.0932 1.4006 1.0936 1.3998 1.0935 1.4227 1.0955 1.1005 1.0993 1.0995 1.1007 1.4219 1.0953 1.0954 1.0953 1.1065 1.1065 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 13 13 25 6 6 10 7 7 9 3 3 3 19 19 27 3 3 3 20 20 29 8 8 8 24 24 31 6 6 18 7 7 21 9 9 22 10 10 23 14 14 22 1 1 1 11 11 38 2 2 2 12 12 40 15 15 23 16 16 18 17 17 21 13 13 13 45 45 46 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 12 5 6 6 7 8 8 9 14 14 10 15 15 13 25 26 25 26 26 10 16 16 9 17 17 19 27 28 27 28 28 20 29 30 29 30 30 24 31 32 31 32 32 18 33 33 21 34 34 22 35 35 23 36 36 22 37 37 11 38 39 38 39 39 12 40 41 40 41 41 23 42 42 18 43 43 21 44 44 45 46 47 46 47 47 117.926 118.99 118.1212 120.7265 118.1374 121.1351 119.5489 120.9092 119.5357 120.0582 120.929 119.0106 120.5669 120.9387 118.4929 113.5977 109.984 110.3874 107.8203 108.5896 106.1605 119.1682 118.3428 122.4885 119.4744 118.6084 121.9166 111.6022 110.7932 109.5741 108.4274 109.0885 107.2388 111.1848 111.8769 108.7423 108.7446 108.8169 107.3588 111.957 109.8604 109.0569 109.9627 109.6881 106.1433 121.4322 117.9416 120.6255 121.6824 119.5858 118.7288 121.6341 119.9557 118.4101 121.7005 119.8743 118.4246 119.679 120.257 120.0639 109.2122 105.5809 105.6694 112.6478 112.3772 110.8704 109.3026 105.8815 105.1083 112.2713 112.7223 111.0565 119.7179 120.1604 120.1216 119.9012 119.9966 120.1022 119.7973 120.0618 120.1404 111.1527 111.2028 111.2113 107.5772 107.7385 107.7847 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 10 10 5 5 5 25 25 25 26 26 26 6 6 16 16 6 6 10 10 7 7 9 9 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 6 6 33 33 7 7 34 34 9 9 35 35 10 10 36 36 14 14 37 37 15 15 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 6 5 6 19 27 28 19 27 28 20 29 30 20 29 30 7 8 7 8 9 14 9 14 10 15 10 15 13 25 26 13 25 26 10 16 10 16 18 33 18 33 9 17 9 17 21 34 21 34 24 31 32 24 31 32 24 31 32 7 17 7 17 22 35 22 35 23 36 23 36 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 45 46 47 45 46 47 45 46 47 22 37 22 37 23 42 23 42 18 43 18 43 21 44 21 44 16 43 16 43 17 44 17 -76.4633 103.1908 78.1672 -102.1787 -94.3016 26.6312 144.7608 110.8447 -128.2225 -10.0929 126.7583 -111.4382 6.97 -78.6604 43.143 161.5513 177.1881 -3.7271 -2.4556 176.6292 -178.56 1.9761 1.0926 -178.3713 1.9274 -177.6051 -177.1701 3.2974 -103.0744 17.8704 134.685 76.0105 -163.0447 -46.2301 0.8329 -179.3923 -179.6929 0.0818 179.4046 -0.3091 -0.0648 -179.7785 -0.0234 -179.736 179.5203 -0.1923 179.614 0.2583 0.072 -179.2836 -178.5158 -56.0353 59.9118 59.3325 -178.187 -62.2399 -55.2855 67.195 -176.8578 -1.3291 178.3737 178.906 -1.3913 -0.0579 179.8469 179.7089 -0.3863 0.0721 179.781 -179.6331 0.0758 -179.823 -62.8478 63.255 57.8749 174.8501 -59.0471 -58.6028 58.3724 -175.5248 177.5159 -65.3057 61.0236 53.9067 171.0851 -62.5856 -62.7402 54.4383 -179.2325 -58.9876 60.8419 -179.0267 178.5902 -61.5803 58.5511 62.2211 -177.9494 -57.818 0.0203 -179.8874 179.7264 -0.1814 0.1729 -179.6716 179.5339 -0.3106 0.0138 179.951 -179.8924 0.0447 0.1733 179.8941 -179.5396 0.1812 0.0059 -179.9312 179.9138 -0.0232 -0.2952 179.9842 179.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 337.1373999999998 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.720236 0.000000 4.036919 4.028755 0.000000 4.628705 4.696371 1.462472 0.000000 5.099668 5.346147 2.527803 1.371844 0.000000 5.287099 5.194887 2.433319 1.462766 2.470429 0.000000 6.136441 6.359160 3.840802 2.449746 1.459751 2.855286 0.000000 5.107866 5.524406 3.053731 2.528783 1.506832 3.875854 2.534780 0.000000 6.279485 6.191627 3.748378 2.483599 2.869914 1.412686 2.482395 4.375603 0.000000 6.664021 6.719806 4.306779 2.851752 2.491007 2.479777 1.413985 3.841226 1.456349 0.000000 2.688992 5.124972 1.496924 2.483534 3.157829 3.519205 4.512092 3.225026 4.747227 5.158272 0.000000 5.166637 2.691846 1.497125 2.468761 3.195575 3.444285 4.515686 3.340664 4.659247 5.102953 2.495348 0.000000 6.424495 4.968753 3.793605 3.413387 2.516330 4.684517 3.289383 1.537174 5.132935 4.544643 4.247050 3.452582 0.000000 5.391952 5.170304 2.772546 2.518138 3.768968 1.422366 4.277340 5.046644 2.442397 3.776343 3.811568 3.726742 5.809919 0.000000 6.974520 7.320731 5.038775 3.753671 2.513290 4.278095 1.423128 2.895576 3.775067 2.438171 5.529472 5.565748 3.406203 5.699864 0.000000 7.204148 7.001042 4.873394 3.781450 4.291183 2.442974 3.788735 5.797161 1.421617 2.508946 5.884798 5.770013 6.510661 2.792374 4.946876 0.000000 7.875107 7.916514 5.728250 4.273085 3.787209 3.783954 2.446931 4.980332 2.504850 1.421713 6.547473 6.480784 5.562458 4.947088 2.788502 2.927486 0.000000 6.428244 6.108801 4.152075 3.782406 4.909449 2.439327 5.119048 6.286778 2.817711 4.273928 5.139410 5.029600 7.024702 1.380507 6.504489 2.418062 5.157189 0.000000 1.793734 6.359718 2.457754 2.960730 3.694629 3.519343 4.757014 4.088977 4.605189 5.142821 1.528442 3.805504 5.372564 3.645798 5.820327 5.551301 6.436245 4.769892 0.000000 6.284638 1.795490 2.439209 3.116108 4.044735 3.506379 5.102355 4.543509 4.645754 5.344510 3.723843 1.529988 4.469005 3.430176 6.261985 5.480485 6.636368 4.489938 4.765981 0.000000 8.109314 8.403815 6.265503 4.893518 3.780649 5.118803 2.443879 4.274858 4.272173 2.815903 6.811830 6.820247 4.664258 6.505337 1.380301 5.156976 2.415798 7.089371 6.958215 7.364534 0.000000 7.273933 6.969313 5.037395 4.282679 5.122689 2.820001 4.921338 6.607051 2.439084 3.773957 6.050061 5.925734 7.329168 2.419879 6.185685 1.380241 4.307674 1.413136 5.625429 5.421594 6.504825 0.000000 8.519853 8.673012 6.560448 5.106568 4.286585 4.919560 2.826912 5.158301 3.771574 2.439829 7.256800 7.219006 5.617598 6.187138 2.419287 4.307294 1.379909 6.505440 7.230591 7.529312 1.412887 5.687416 0.000000 6.944952 5.794601 4.909963 4.769588 3.871093 6.122734 4.616999 2.535460 6.611126 5.953079 5.027572 4.436681 1.524310 7.200806 4.434025 8.004464 6.889064 8.463740 6.225597 5.582434 5.617505 8.821675 6.756056 0.000000 4.277556 5.445476 2.707291 2.708957 2.176425 4.149824 3.440666 1.113688 4.920724 4.633133 2.442533 3.028074 2.184446 5.105247 3.928276 6.315841 5.865725 6.429498 3.463879 4.446580 5.303275 6.953392 6.144854 2.782617 0.000000 5.320450 6.624828 4.002046 3.352097 2.157785 4.571439 2.684910 1.111937 4.849272 4.066118 3.933188 4.430057 2.181243 5.816677 2.568406 6.246409 5.001831 6.989700 4.547615 5.644240 3.872498 7.176088 4.934238 2.745229 1.751630 0.000000 2.870347 5.534122 2.193494 2.811916 2.977362 4.088262 4.333814 2.562614 5.142143 5.244202 1.119630 2.891664 3.645498 4.669505 5.106467 6.408633 6.577344 6.009823 2.186181 4.326343 6.439089 6.773979 7.085123 4.203947 1.579692 3.120893 0.000000 2.860319 4.985027 2.125937 3.418798 4.165545 4.367097 5.562410 4.082821 5.684353 6.194219 1.114727 2.633209 4.885110 4.394544 6.569315 6.746516 7.599255 5.685432 2.175810 3.787523 7.874271 6.752764 8.332508 5.490242 3.181438 4.829992 1.793061 0.000000 5.028288 2.877385 2.148822 3.397336 4.077790 4.402350 5.474219 3.938574 5.682782 6.138088 2.549959 1.112414 4.025677 4.517226 6.452631 6.773335 7.530569 5.813279 3.967333 2.175980 7.756735 6.832558 8.235323 4.692393 3.350471 4.966848 2.913282 2.222422 0.000000 5.716673 2.845019 2.199171 2.664270 2.895362 3.825865 4.154224 2.728867 4.819209 4.953686 3.062979 1.121846 2.453063 4.431182 4.992260 6.044369 6.258477 5.716813 4.433137 2.183316 6.261871 6.421035 6.814452 3.427598 2.622611 3.826657 3.066768 3.353377 1.787765 0.000000 7.252915 5.374151 4.453638 3.767355 2.726738 4.813421 3.000721 2.181383 4.972761 4.180981 5.095757 4.164598 1.108295 6.041280 2.870443 6.284386 4.990358 7.128110 6.088723 4.918268 3.951605 7.233541 4.904732 2.171823 3.104006 2.574660 4.574580 5.820123 4.890871 3.173940 0.000000 6.503369 3.862149 3.354855 3.244025 2.773488 4.462479 3.734919 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AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.848516 0.000000 4.165444 4.158713 0.000000 5.008852 5.212231 1.451497 0.000000 5.754680 6.001974 2.478017 1.399338 0.000000 5.525478 5.828160 2.498080 1.460745 2.491131 0.000000 6.833327 7.252945 3.812814 2.472808 1.462307 2.876378 0.000000 5.891749 5.929135 2.925076 2.543068 1.523005 3.893397 2.579468 0.000000 6.648933 7.085428 3.822289 2.514280 2.906888 1.441623 2.510560 4.428902 0.000000 7.231898 7.730046 4.337388 2.886684 2.523306 2.505391 1.443073 3.908103 1.463576 0.000000 2.809786 4.902948 1.476809 2.509107 3.253241 3.485565 4.567343 3.376280 4.739243 5.180180 0.000000 5.123245 2.808723 1.475613 2.521983 3.283296 3.490094 4.630275 3.352725 4.766143 5.238642 2.532326 0.000000 7.220926 5.773272 3.840607 3.531134 2.578492 4.772887 3.317181 1.558452 5.215250 4.607979 4.568096 3.689800 0.000000 5.362121 5.555262 2.881032 2.515097 3.794525 1.429949 4.306307 5.056663 2.474372 3.808785 3.745785 3.708273 5.899095 0.000000 7.804316 8.272404 4.995895 3.785603 2.519364 4.309264 1.433160 2.952382 3.811093 2.471766 5.608630 5.695509 3.394576 5.739169 0.000000 7.446259 7.907197 4.962817 3.807114 4.334915 2.465227 3.835555 5.856608 1.429236 2.536120 5.844565 5.857169 6.592338 2.813641 5.007436 0.000000 8.473320 9.069794 5.765601 4.314871 3.816071 3.827056 2.469878 5.048259 2.529143 1.429235 6.561654 6.638787 5.605277 5.002717 2.811116 2.987030 0.000000 6.329981 6.579448 4.279754 3.802218 4.958091 2.467551 5.172998 6.325177 2.859489 4.322850 5.071048 5.033728 7.124728 1.399087 6.570921 2.443847 5.234927 0.000000 1.898053 5.474131 2.494844 3.374125 4.390013 3.797335 5.516365 4.809593 5.059262 5.801834 1.539299 3.545392 6.042368 3.561100 6.678694 5.872131 7.131540 4.654498 0.000000 5.233792 1.896091 2.486671 3.650733 4.677288 4.206944 5.957308 4.877213 5.575354 6.337221 3.233886 1.538089 5.185843 3.876362 7.125082 6.413069 7.732311 5.018267 3.674700 0.000000 8.944714 9.514031 6.256625 4.945748 3.808220 5.171783 2.473416 4.350372 4.320974 2.857469 6.885465 6.985785 4.663931 6.568754 1.399130 5.236205 2.441190 7.179755 7.837992 8.366571 0.000000 7.318225 7.699890 5.153812 4.309971 5.175999 2.849267 4.980849 6.663876 2.470676 3.820040 5.990125 5.976641 7.424585 2.439797 6.259877 1.400600 4.387460 1.422689 5.716465 6.194412 6.601515 0.000000 9.248520 9.873562 6.582635 5.159944 4.319042 4.975814 2.856773 5.234812 3.815202 2.470759 7.299342 7.394197 5.639407 6.256402 2.439651 4.386779 1.399777 6.600468 8.037796 8.634160 1.421924 5.787181 0.000000 7.753653 6.288643 4.883050 4.860442 3.940071 6.200175 4.694438 2.570547 6.711217 6.059523 5.313102 4.569706 1.542956 7.264642 4.507131 8.106097 6.991408 8.547130 6.850129 5.977631 5.706099 8.920508 6.855318 0.000000 5.097631 5.336127 2.450875 2.646635 2.164204 4.102307 3.476184 1.102817 4.931520 4.677620 2.605493 2.811320 2.167239 5.038306 4.005437 6.327351 5.924296 6.394571 4.125804 4.261253 5.402418 6.948669 6.230670 2.780759 0.000000 6.130072 6.969325 3.805124 3.343231 2.172948 4.594883 2.790084 1.107624 4.938402 4.191687 3.948373 4.387854 2.180864 5.825241 2.721750 6.353769 5.144022 7.042655 5.320232 5.889039 4.045112 7.268974 5.099107 2.762497 1.767201 0.000000 2.938294 5.869355 2.137438 2.616096 2.949702 3.667099 4.133126 2.973785 4.685467 4.870986 1.107463 3.318817 4.385574 4.226159 5.010770 5.871723 6.166490 5.504595 2.161862 4.260997 6.262108 6.220154 6.764339 5.079603 2.323547 3.262038 0.000000 2.955596 4.532717 2.122611 3.363358 3.944274 4.462338 5.348176 3.670998 5.741394 6.109795 1.108138 2.564770 4.661210 4.670452 6.264885 6.877193 7.496900 6.009159 2.170960 3.141138 7.604830 6.998771 8.149364 5.118485 2.673796 4.235987 1.783769 0.000000 5.242837 2.907615 2.154161 3.219559 3.632111 4.408713 5.045611 3.204996 5.621009 5.888339 2.736744 1.113084 3.390188 4.756801 5.906606 6.809211 7.264781 6.109679 3.967232 2.169099 7.263039 7.022687 7.860566 3.915305 2.458222 4.160124 3.390783 2.359220 0.000000 6.116026 2.989165 2.107379 2.547411 3.123305 3.379196 4.286170 3.320071 4.460040 4.844811 3.428073 1.103338 3.305039 3.757215 5.313863 5.535741 6.173457 4.984541 4.451526 2.162824 6.531227 5.761153 6.901764 4.366073 3.113362 4.424397 4.054191 3.589819 1.785814 0.000000 8.044095 6.570640 4.563588 3.934727 2.807043 4.963648 3.032808 2.196332 5.103658 4.269714 5.396867 4.511134 1.106220 6.201898 2.805584 6.422742 5.043929 7.303043 6.804630 5.986951 3.898249 7.397840 4.905969 2.184010 3.086957 2.563191 5.139763 5.628635 4.375031 3.947703 0.000000 7.258353 4.824664 3.523512 3.389806 2.824289 4.550179 3.708016 2.186322 5.142962 4.791592 4.491235 3.018181 1.106752 5.505926 4.087807 6.446147 5.882695 6.722314 5.905027 4.412944 5.322821 7.131386 6.112826 2.180880 2.503789 3.091237 4.577234 4.541830 2.802511 2.439843 1.769022 0.000000 4.755832 4.768425 2.478149 2.708220 4.102478 2.168955 4.916386 5.125464 3.454441 4.671676 3.224435 3.151491 5.957543 1.093075 6.331431 3.906609 5.954980 2.170343 2.906866 3.015036 7.304262 3.437341 7.141989 7.194468 4.877846 5.958626 3.946216 4.009843 4.187828 3.442713 6.436547 5.479536 0.000000 7.817798 8.226466 5.117924 4.131835 2.741577 4.950235 2.190021 2.561347 4.695554 3.465012 5.602685 5.693525 2.858046 6.361632 1.093224 5.976734 3.904186 7.332671 6.828924 7.198612 2.150142 7.165939 3.424305 3.686064 3.609630 2.078597 4.947903 6.092914 5.694931 5.375215 2.322076 3.765242 6.810022 0.000000 8.379311 8.899014 5.948396 4.698934 4.997890 3.462058 4.207647 6.499628 2.190768 2.776307 6.812515 6.834453 7.169868 3.906947 5.154653 1.093564 2.661311 3.425823 6.878561 7.457909 5.085241 2.148258 3.999815 8.682879 7.090363 6.889747 6.738237 7.852175 7.749774 6.440725 6.850205 7.103542 4.999980 6.203238 0.000000 8.978410 9.609227 6.402389 4.974695 4.707092 4.193409 3.465245 6.033632 2.763356 2.189804 7.218022 7.291563 6.599530 5.145815 3.904344 2.654359 1.093461 5.079565 7.606823 8.242804 3.423576 3.995667 2.147597 8.023918 6.852248 6.182464 6.894215 8.207357 8.018808 6.818873 6.051875 6.783124 6.183813 4.997272 1.964986 0.000000 6.546553 6.708337 4.908417 4.682083 5.925506 3.459137 6.240000 7.223366 3.954947 5.418304 5.597048 5.540841 8.008971 2.168413 7.648167 3.435481 6.306952 1.095462 4.951983 5.223130 8.275122 2.187600 7.681494 9.388742 7.183420 7.975970 6.153291 6.456483 6.624830 5.576318 8.254506 7.531395 2.507914 8.382519 4.325773 6.089355 0.000000 2.436350 4.888211 2.815657 3.890334 5.057091 4.182830 6.230774 5.481098 5.538590 6.439005 2.210234 3.495105 6.542387 3.620741 7.462234 6.229668 7.795554 4.627243 1.100497 3.154609 8.634014 5.864905 8.782013 7.344142 4.749710 6.126164 3.100264 2.533855 3.989291 4.432832 7.340674 6.230478 2.717147 7.629879 7.288105 8.208306 4.714494 0.000000 2.436818 6.155064 2.814232 3.239921 4.298715 3.292066 5.192871 5.019526 4.401834 5.243607 2.205955 4.075857 6.329746 3.005693 6.413704 5.067484 6.491085 3.931494 1.099277 4.276286 7.444775 4.885112 7.479332 7.302073 4.546666 5.475379 2.522861 3.104136 4.671770 4.806408 6.949906 6.239750 2.612732 6.721847 6.039909 6.860468 4.279389 1.811481 0.000000 5.606501 2.438250 2.819397 3.700102 4.886821 3.860240 6.004081 5.389915 5.178231 6.132355 3.736943 2.203745 5.729664 3.247778 7.277769 5.810214 7.477918 4.203919 3.894279 1.099507 8.417527 5.422206 8.504888 6.707924 4.929783 6.418692 4.746171 3.910611 3.100468 2.495830 6.392356 4.925735 2.401457 7.509007 6.861080 7.856208 4.303903 3.292730 4.254805 0.000000 4.499438 2.427917 2.793393 4.147020 5.202976 4.732177 6.545684 5.313638 6.160781 6.954127 3.015007 2.210267 5.809767 4.291518 7.709491 6.983246 8.372614 5.419118 3.185724 1.100744 8.984884 6.685988 9.279713 6.464509 4.530506 6.225379 4.107833 2.736755 2.557977 3.101697 6.696659 5.160614 3.292762 7.736923 8.056429 8.883783 5.517384 2.498565 3.966678 1.813898 0.000000 9.742585 10.328651 7.160444 5.913915 4.685479 6.238939 3.463483 4.965998 5.416247 3.952760 7.721053 7.831781 5.128754 7.645750 2.167290 6.307918 3.433438 8.274907 8.740009 9.262257 1.095303 7.682370 2.187399 5.943121 6.026548 4.497439 7.032860 8.367476 8.001969 7.373542 4.288313 5.895218 8.352752 2.474940 6.094618 4.324573 9.370240 9.567796 8.392471 9.378319 9.873118 0.000000 8.170131 8.564504 6.220926 5.405324 6.246650 3.944627 5.956229 7.743854 3.459457 4.701120 7.023966 7.006739 8.477584 3.432276 7.170629 2.166911 5.032454 2.187928 6.635782 7.116713 7.372418 1.095361 6.414829 9.984948 8.043437 8.327607 7.261103 8.030632 8.070342 6.773536 8.402491 8.170694 4.344914 8.122648 2.468555 4.432691 2.520850 6.725572 5.762591 6.269250 7.590342 8.428623 0.000000 10.234245 10.909794 7.661210 6.229959 5.414370 5.949555 3.952102 6.300306 4.694444 3.459793 8.368526 8.470176 6.642183 7.166072 3.432297 5.029295 2.166843 7.370001 9.056703 9.687479 2.187624 6.413065 1.095331 7.804582 7.307964 6.109154 7.814937 9.232182 8.947030 7.948802 5.840587 7.124699 8.100015 4.326803 4.433570 2.468994 8.426294 9.804154 8.447530 9.516504 10.345179 2.521576 6.901304 0.000000 7.182167 5.774709 4.649628 4.948736 4.259311 6.365995 5.265448 2.827106 7.082701 6.607871 4.885209 4.231440 2.199357 7.285692 5.274468 8.482248 7.670174 8.631904 6.411626 5.526747 6.557495 9.166907 7.659996 1.106486 2.584267 3.101506 4.747359 4.482012 3.375655 4.257734 3.110179 2.551100 7.054725 4.491252 9.161411 8.679440 9.391798 6.841896 7.008377 6.384496 5.872975 6.862845 10.250503 8.653798 0.000000 7.992704 7.310238 5.494122 5.347477 4.255116 6.677537 4.816162 2.842629 7.060668 6.242713 5.744980 5.412572 2.200035 7.836649 4.353098 8.470843 7.047219 9.102386 7.265206 6.864321 5.458467 9.384245 6.732153 1.106546 3.165458 2.580159 5.306819 5.597672 4.777083 5.279780 2.551593 3.108502 7.834871 3.367953 8.970824 8.121196 9.993036 7.883413 7.662862 7.587859 7.276335 5.533917 10.444453 7.625887 1.785569 0.000000 8.749357 6.495944 5.682746 5.653235 4.767669 6.920056 5.411237 3.536360 7.380995 6.713122 6.246919 5.157450 2.198962 7.956175 5.150046 8.730682 7.565275 9.199026 7.774987 6.473345 6.229341 9.546648 7.370147 1.104985 3.789484 3.789066 6.107099 6.011193 4.501052 4.798329 2.531593 2.523022 7.890863 4.356032 9.269566 8.577349 10.026556 8.184082 8.240242 7.184117 7.047804 6.385319 10.586450 8.262570 1.786147 1.786721 0.000000 0.2091485 0.1363000 0.1190546 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= 285 285 285 285 286 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 97591 LenC2= 17085 LenP2D= 52480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.25D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 284 284 284 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1787.18927420608 -1787.31080935406 -0.121535147986 -1787.51593639271 -0.205127038647 -1787.51841548188 -0.002479089172 -1787.53257061858 -0.014155136700 -1787.53388771445 -0.001317095870 -1787.53392203422 -0.000034319769 -1787.53392848141 -0.000006447188 -1787.53417761787 -0.000249136460 -1787.53418771782 -0.000010099949 -1787.53418187601 0.000005841805 -1787.53418881930 -0.000006943294 -1787.53418903853 -0.000000219226 -1787.53418903929 -0.000000000764 -1787.53418903952 -0.000000000224 -1787.53418903954 -0.000000000020 -1787.53418904 16 1.781321970178e+03 -8.878890510251e+03 2.970692883618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51947021e-01 8.70101696e-02 1.35960568e-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 43 44 45 46 47 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009073114 0.010409406 -0.033288133 0.017940809 0.011317073 0.030412217 0.005352991 0.029257316 -0.005073360 0.012075222 -0.030043287 -0.000225142 -0.010617523 0.011745284 -0.004493337 0.007200261 0.008281008 -0.001012351 0.007466546 0.006545147 -0.002840138 0.004945238 0.003924574 -0.009253238 -0.014777172 -0.001386251 0.002626375 -0.003310254 -0.013563755 0.002747083 0.003919792 -0.005701529 0.006744896 -0.000665375 -0.003992070 -0.003316414 -0.000168154 0.000782717 0.007792769 0.011708229 0.006615411 -0.002728323 0.010692919 0.007725855 -0.002202558 -0.010036104 0.006899680 0.001342566 0.004553550 -0.011362998 0.000256295 0.000093861 -0.011452886 0.000588665 -0.010456503 -0.013176254 0.020402367 -0.013140243 -0.013268468 -0.016766596 -0.011189143 0.004371519 0.001372781 0.001454402 -0.012562919 0.000942459 -0.011021238 0.004591468 0.001601230 0.001653270 0.005088009 0.004483496 -0.006640820 0.002466373 0.009805578 0.002684493 -0.000691770 0.003069320 0.004338956 -0.007900538 -0.005306983 -0.005756040 -0.002028437 -0.000226447 -0.003409908 -0.004248617 0.000012472 0.006903183 -0.011637156 -0.003824802 0.000126234 0.000108619 -0.000928277 -0.007991102 0.007665478 -0.001502309 -0.001010974 0.002475172 0.000096189 -0.001630615 0.000943875 0.000828170 0.000370580 -0.003334158 0.000057120 -0.002881392 0.001421518 0.000318561 0.003418177 -0.003207860 -0.000486502 0.000324717 0.004907469 0.001196657 0.004130676 0.001474619 0.000844828 0.003069889 0.002630391 -0.002044456 -0.001327163 0.004253446 -0.000768266 -0.002189992 0.003931659 -0.000109986 -0.002380630 -0.003988524 0.000727277 -0.004338668 -0.001285324 0.000880171 0.005532868 -0.000495213 -0.004079435 -0.005180343 0.002715480 -0.003490466 0.001089378 0.002779447 0.004817978 0.033288133 0.008204870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1787.56195459053 -1787.56197265160 -0.000018061066 -1787.56197257428 0.000000077323 -1787.56197272132 -0.000000147038 -1787.56197272575 -0.000000004430 -1787.56197272933 -0.000000003583 -1787.56197272942 -0.000000000089 -1787.56197272940 0.000000000020 -1787.56197272937 0.000000000025 -1787.56197273 9 1.780351042325e+03 -8.754306496493e+03 2.908888375833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687314 -100.684572 -14.015936 -9.958591 -9.955135 -9.948084 -9.947161 -9.946309 -9.926756 -9.925951 -9.925908 -9.925619 -9.923967 -9.914625 -9.914063 -9.913456 -9.913028 -9.912996 -9.912597 -9.912562 -9.909184 -9.906742 -9.902446 -9.889921 -9.165914 -9.163188 -6.991523 -6.988728 -6.978187 -6.977921 -6.975492 -6.975236 -0.867887 -0.807904 -0.778296 -0.772076 -0.766357 -0.746864 -0.720766 -0.706897 -0.690804 -0.685506 -0.669317 -0.662967 -0.639614 -0.616516 -0.581812 -0.573063 -0.571332 -0.556981 -0.541037 -0.530131 -0.527532 -0.492231 -0.484253 -0.463168 -0.449873 -0.441600 -0.434555 -0.432682 -0.421637 -0.415911 -0.402273 -0.397479 -0.391909 -0.386256 -0.385022 -0.380999 -0.379506 -0.373698 -0.367994 -0.358720 -0.357812 -0.348240 -0.337714 -0.337361 -0.330004 -0.327043 -0.326479 -0.324895 -0.318508 -0.308745 -0.300787 -0.291592 -0.287579 -0.277808 -0.262514 -0.256757 -0.253267 -0.253041 -0.250567 -0.242417 -0.211044 -0.199702 -0.188775 -0.080123 -0.072251 -0.038586 -0.034748 -0.021887 -0.011558 0.018734 0.052134 0.069878 0.072247 0.079554 0.087368 0.089751 0.093198 0.096330 0.103628 0.105593 0.108707 0.120078 0.123512 0.127208 0.129415 0.134482 0.138920 0.143290 0.146123 0.153987 0.160474 0.166146 0.167441 0.170065 0.174501 0.177723 0.179005 0.184470 0.196765 0.202119 0.202453 0.203942 0.215920 0.221472 0.223944 0.231886 0.237357 0.240135 0.241010 0.252159 0.258698 0.259479 0.265128 0.266887 0.272426 0.274819 0.281457 0.283521 0.289450 0.296336 0.296936 0.306332 0.315756 0.319003 0.323320 0.329999 0.337349 0.342173 0.346419 0.352211 0.353526 0.357767 0.359982 0.365843 0.368587 0.372897 0.375513 0.379305 0.385942 0.391159 0.398192 0.401601 0.408667 0.409757 0.415527 0.416840 0.421070 0.428134 0.439358 0.441975 0.455576 0.466246 0.474399 0.477354 0.483128 0.485451 0.493025 0.509935 0.511903 0.519808 0.551243 0.557619 0.568034 0.574810 0.578177 0.586068 0.601422 0.603263 0.608382 0.619016 0.621940 0.628154 0.635725 0.648401 0.660729 0.666675 0.684900 0.693024 0.701918 0.712459 0.714494 0.726951 0.733749 0.754562 0.785718 0.798984 0.818030 0.829150 0.846209 0.863054 0.869023 0.875273 0.894079 0.910621 0.928992 0.934277 0.943842 0.964731 0.970919 0.973051 0.983094 0.991765 0.996604 1.006354 1.013717 1.019989 1.037666 1.046483 1.061347 1.069502 1.080610 1.089450 1.112757 1.119373 1.126072 1.128743 1.140591 1.153009 1.168805 1.173042 1.199813 1.209370 1.229920 1.234147 1.248150 1.259999 1.272367 1.300772 1.318234 1.331334 1.360672 1.385162 1.417107 1.419612 1.459640 1.486090 1.519838 1.602925 5.905318 5.908685 5.909761 5.910991 5.927064 5.930108 8.672893 8.691118 22.277740 22.454715 22.494753 22.502277 22.509293 22.555516 22.561692 22.589170 22.602284 22.625515 22.633796 22.639274 22.651945 22.667823 22.682341 22.699006 22.733179 22.758429 22.780679 22.800306 22.842787 31.585566 217.547063 217.569011 137.017147 137.017147 22.048293 15.957120 15.957202 15.954624 15.958280 15.958007 15.953054 15.952215 15.953833 15.953130 15.952586 15.954975 15.955084 15.954927 15.953856 15.955240 15.953793 15.954145 15.953347 15.956074 15.958297 15.957581 21.398445 21.398427 20.480040 20.480102 20.497370 20.497744 20.497318 20.497670 1.725990 1.494264 1.499268 2.277666 2.259525 1.716307 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22404 0.97398 1.01226 1.07998 0.92993 1.80110 1.80134 1.78500 0.22797 0.22794 0.22919 0.89662 0.89959 0.69213 0.94865 0.96342 0.63664 0.74383 1.22404 0.97400 1.01224 1.08074 0.92889 1.79532 1.80036 1.79172 0.22838 0.22802 0.22868 0.82339 0.88727 0.77765 0.84496 0.93856 0.76106 1.15909 0.83120 0.79109 0.79306 0.92502 1.25959 0.89906 0.09203 0.44485 0.06781 1.17437 0.81371 0.74843 0.44093 0.81286 0.93167 0.81938 -0.05808 0.16304 0.24040 1.17439 0.81368 0.74949 0.45918 0.90535 0.91271 0.75818 -0.16504 -0.09432 0.20017 1.17435 0.81368 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37 38 39 40 41 42 43 44 45 46 47 Cl Cl N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.073606 -0.069097 -0.262788 -0.086701 0.286212 0.309541 0.286046 -0.601407 0.150046 0.200976 -0.345100 -0.314067 -0.389090 -0.397681 -0.409510 -0.377519 -0.398412 -0.273127 -0.598480 -0.610490 -0.286702 -0.268359 -0.266309 -0.691251 0.254652 0.212831 0.249639 0.227710 0.219711 0.246174 0.229547 0.220573 0.258316 0.253024 0.228810 0.231298 0.232264 0.255172 0.286816 0.271869 0.262328 0.231414 0.231544 0.232159 0.213868 0.209945 0.227212 0.00000 -1.20821609e+00 1.31476177e-01 3.67819119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0710 0.3342 0.9349 3.2275 -160.7818 -140.8121 -179.4448 -1.6215 -2.4826 -2.0610 -0.4356 19.5341 -19.0985 -1.6215 -2.4826 -2.0610 -358.4515 -50.2205 97.7051 -84.1896 -20.5629 7.7458 -121.5432 4.5969 22.3288 -0.1310 -7406.3125 -3843.6964 -2878.4514 -12.7467 113.9675 7.4705 -252.7437 508.8354 -250.5499 -1783.0486 -1955.4157 -1156.0203 -107.7566 95.2532 45.0281 0 -1787.5619727 4.731E-9 1.603E-5 -0.3238339,14.5231169,-14.199283,-1.2055151,-1.8457586,-1.5322981 C01 [X(C21H23Cl2N1)] -1.2082161 0.1314762 0.3678191 @ 0.000003843 0.000001058 -0.000004339 -0.000020881 0.000001489 -0.000011864 0.000083246 0.000032165 -0.000038303 -0.000049797 0.000021776 0.000019702 0.000014296 -0.000015059 0.000007037 0.000001188 -0.000012539 0.000009465 -0.000006141 -0.000003755 0.000000301 0.000001300 0.000002256 -0.000024710 -0.000004861 0.000001626 -0.000002259 0.000005400 -0.000004345 -0.000000231 -0.000003617 0.000058226 -0.000040945 -0.000067520 -0.000022456 0.000064017 -0.000009997 0.000010361 0.000017544 0.000001100 -0.000003346 0.000009670 -0.000000401 -0.000000732 -0.000013186 -0.000005812 0.000010404 0.000002157 0.000010142 -0.000006870 0.000003483 0.000003627 0.000008712 0.000003513 0.000002378 -0.000017223 0.000006909 0.000047573 0.000007849 0.000003382 -0.000002078 -0.000002856 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337.1373999999998 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000254040 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.1373999999998 0 1 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000254040-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 000254040 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000163 0.000048 0.089246 0.025064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.5051212648 302 692 302 95 95 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 47 47 47 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 0 0 0 0 0 337.1373999999998 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.848515 0.000000 4.165444 4.158712 0.000000 5.008851 5.212231 1.451497 0.000000 5.754680 6.001975 2.478018 1.399339 0.000000 5.525477 5.828160 2.498081 1.460745 2.491132 0.000000 6.833327 7.252945 3.812815 2.472809 1.462307 2.876378 0.000000 5.891749 5.929136 2.925077 2.543069 1.523005 3.893398 2.579468 0.000000 6.648933 7.085429 3.822290 2.514280 2.906888 1.441623 2.510560 4.428903 0.000000 7.231897 7.730047 4.337388 2.886684 2.523306 2.505391 1.443072 3.908103 1.463576 0.000000 2.809785 4.902948 1.476809 2.509107 3.253241 3.485565 4.567343 3.376280 4.739243 5.180180 0.000000 5.123244 2.808724 1.475613 2.521983 3.283297 3.490095 4.630275 3.352725 4.766144 5.238642 2.532326 0.000000 7.220926 5.773273 3.840608 3.531135 2.578492 4.772888 3.317181 1.558452 5.215250 4.607979 4.568096 3.689801 0.000000 5.362121 5.555262 2.881032 2.515096 3.794525 1.429949 4.306307 5.056663 2.474372 3.808784 3.745785 3.708274 5.899094 0.000000 7.804316 8.272404 4.995895 3.785603 2.519363 4.309264 1.433160 2.952382 3.811093 2.471766 5.608630 5.695509 3.394576 5.739169 0.000000 7.446259 7.907197 4.962817 3.807114 4.334915 2.465226 3.835555 5.856607 1.429235 2.536120 5.844565 5.857169 6.592338 2.813641 5.007435 0.000000 8.473319 9.069794 5.765601 4.314870 3.816071 3.827055 2.469878 5.048259 2.529142 1.429235 6.561654 6.638787 5.605277 5.002716 2.811115 2.987029 0.000000 6.329981 6.579448 4.279754 3.802218 4.958091 2.467551 5.172998 6.325177 2.859490 4.322850 5.071049 5.033729 7.124728 1.399087 6.570921 2.443847 5.234926 0.000000 1.898053 5.474131 2.494843 3.374124 4.390013 3.797335 5.516365 4.809592 5.059262 5.801833 1.539298 3.545392 6.042368 3.561100 6.678694 5.872131 7.131539 4.654498 0.000000 5.233792 1.896091 2.486672 3.650733 4.677289 4.206945 5.957309 4.877214 5.575355 6.337221 3.233887 1.538089 5.185843 3.876363 7.125083 6.413069 7.732311 5.018267 3.674699 0.000000 8.944714 9.514032 6.256625 4.945748 3.808219 5.171783 2.473416 4.350372 4.320974 2.857469 6.885465 6.985785 4.663931 6.568754 1.399130 5.236204 2.441190 7.179755 7.837991 8.366571 0.000000 7.318224 7.699890 5.153813 4.309971 5.175999 2.849267 4.980849 6.663877 2.470677 3.820040 5.990125 5.976642 7.424585 2.439797 6.259877 1.400601 4.387460 1.422689 5.716465 6.194413 6.601514 0.000000 9.248519 9.873562 6.582635 5.159945 4.319041 4.975814 2.856772 5.234812 3.815202 2.470759 7.299341 7.394197 5.639407 6.256401 2.439651 4.386778 1.399777 6.600468 8.037795 8.634160 1.421924 5.787181 0.000000 7.753653 6.288644 4.883051 4.860442 3.940071 6.200175 4.694438 2.570547 6.711218 6.059524 5.313102 4.569706 1.542957 7.264642 4.507131 8.106097 6.991408 8.547131 6.850128 5.977632 5.706100 8.920509 6.855319 0.000000 5.097630 5.336128 2.450876 2.646636 2.164204 4.102307 3.476184 1.102818 4.931520 4.677620 2.605493 2.811321 2.167239 5.038306 4.005437 6.327351 5.924296 6.394571 4.125804 4.261254 5.402418 6.948669 6.230670 2.780759 0.000000 6.130071 6.969325 3.805124 3.343232 2.172948 4.594884 2.790085 1.107623 4.938402 4.191687 3.948373 4.387854 2.180864 5.825241 2.721750 6.353769 5.144023 7.042656 5.320231 5.889040 4.045112 7.268974 5.099107 2.762497 1.767201 0.000000 2.938294 5.869355 2.137438 2.616095 2.949702 3.667099 4.133126 2.973786 4.685468 4.870986 1.107463 3.318817 4.385575 4.226159 5.010770 5.871723 6.166489 5.504595 2.161861 4.260998 6.262109 6.220154 6.764339 5.079603 2.323548 3.262039 0.000000 2.955596 4.532717 2.122610 3.363358 3.944274 4.462338 5.348176 3.670998 5.741394 6.109795 1.108138 2.564770 4.661211 4.670452 6.264885 6.877193 7.496899 6.009158 2.170959 3.141138 7.604831 6.998771 8.149364 5.118485 2.673796 4.235987 1.783769 0.000000 5.242836 2.907615 2.154161 3.219559 3.632111 4.408713 5.045612 3.204996 5.621009 5.888339 2.736743 1.113083 3.390188 4.756801 5.906606 6.809211 7.264781 6.109679 3.967232 2.169100 7.263039 7.022687 7.860566 3.915305 2.458222 4.160124 3.390783 2.359219 0.000000 6.116025 2.989165 2.107379 2.547412 3.123306 3.379197 4.286171 3.320071 4.460041 4.844812 3.428073 1.103338 3.305039 3.757215 5.313863 5.535741 6.173457 4.984541 4.451526 2.162824 6.531228 5.761154 6.901764 4.366073 3.113362 4.424397 4.054191 3.589819 1.785814 0.000000 8.044094 6.570640 4.563588 3.934728 2.807042 4.963648 3.032808 2.196331 5.103658 4.269713 5.396866 4.511134 1.106220 6.201897 2.805584 6.422742 5.043929 7.303043 6.804629 5.986952 3.898250 7.397840 4.905968 2.184010 3.086957 2.563190 5.139763 5.628635 4.375031 3.947703 0.000000 7.258352 4.824665 3.523512 3.389806 2.824289 4.550180 3.708017 2.186322 5.142963 4.791592 4.491235 3.018181 1.106752 5.505925 4.087807 6.446147 5.882695 6.722315 5.905027 4.412945 5.322822 7.131386 6.112827 2.180880 2.503789 3.091237 4.577234 4.541830 2.802511 2.439843 1.769022 0.000000 4.755831 4.768425 2.478149 2.708219 4.102478 2.168955 4.916386 5.125464 3.454442 4.671676 3.224434 3.151491 5.957543 1.093076 6.331432 3.906609 5.954980 2.170344 2.906865 3.015036 7.304262 3.437342 7.141989 7.194468 4.877847 5.958626 3.946216 4.009842 4.187827 3.442713 6.436547 5.479536 0.000000 7.817797 8.226467 5.117924 4.131835 2.741576 4.950235 2.190020 2.561346 4.695554 3.465012 5.602684 5.693525 2.858046 6.361632 1.093224 5.976733 3.904185 7.332670 6.828923 7.198612 2.150143 7.165938 3.424305 3.686065 3.609630 2.078597 4.947902 6.092914 5.694930 5.375215 2.322076 3.765242 6.810022 0.000000 8.379311 8.899014 5.948396 4.698934 4.997890 3.462058 4.207647 6.499628 2.190768 2.776307 6.812515 6.834453 7.169868 3.906947 5.154654 1.093564 2.661311 3.425823 6.878560 7.457910 5.085241 2.148258 3.999815 8.682880 7.090363 6.889747 6.738237 7.852174 7.749774 6.440725 6.850205 7.103542 4.999980 6.203238 0.000000 8.978410 9.609227 6.402389 4.974695 4.707091 4.193409 3.465245 6.033632 2.763355 2.189804 7.218022 7.291563 6.599530 5.145815 3.904344 2.654358 1.093461 5.079564 7.606822 8.242805 3.423576 3.995666 2.147597 8.023918 6.852248 6.182465 6.894216 8.207357 8.018808 6.818873 6.051875 6.783124 6.183813 4.997272 1.964986 0.000000 6.546553 6.708337 4.908417 4.682083 5.925506 3.459137 6.240000 7.223366 3.954947 5.418304 5.597048 5.540841 8.008971 2.168413 7.648167 3.435481 6.306951 1.095461 4.951984 5.223130 8.275121 2.187600 7.681493 9.388743 7.183420 7.975970 6.153291 6.456482 6.624830 5.576318 8.254506 7.531394 2.507914 8.382518 4.325772 6.089354 0.000000 2.436349 4.888211 2.815656 3.890333 5.057092 4.182830 6.230774 5.481098 5.538591 6.439005 2.210234 3.495104 6.542387 3.620741 7.462233 6.229668 7.795553 4.627243 1.100498 3.154609 8.634014 5.864905 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8.372614 5.419118 3.185724 1.100744 8.984885 6.685989 9.279714 6.464510 4.530506 6.225380 4.107834 2.736756 2.557977 3.101697 6.696660 5.160614 3.292761 7.736923 8.056429 8.883783 5.517384 2.498565 3.966679 1.813898 0.000000 9.742584 10.328651 7.160444 5.913915 4.685478 6.238939 3.463482 4.965998 5.416246 3.952759 7.721052 7.831781 5.128753 7.645749 2.167289 6.307918 3.433438 8.274907 8.740008 9.262257 1.095302 7.682370 2.187399 5.943121 6.026547 4.497438 7.032859 8.367475 8.001968 7.373542 4.288312 5.895218 8.352752 2.474940 6.094618 4.324573 9.370239 9.567795 8.392471 9.378318 9.873118 0.000000 8.170131 8.564504 6.220926 5.405324 6.246650 3.944626 5.956229 7.743854 3.459457 4.701120 7.023966 7.006739 8.477584 3.432276 7.170628 2.166911 5.032454 2.187928 6.635782 7.116713 7.372417 1.095361 6.414829 9.984948 8.043437 8.327607 7.261103 8.030632 8.070342 6.773537 8.402491 8.170694 4.344915 8.122647 2.468555 4.432690 2.520850 6.725572 5.762591 6.269250 7.590342 8.428623 0.000000 10.234244 10.909794 7.661210 6.229959 5.414369 5.949555 3.952101 6.300306 4.694443 3.459793 8.368526 8.470176 6.642182 7.166072 3.432297 5.029294 2.166843 7.370001 9.056702 9.687479 2.187624 6.413065 1.095331 7.804582 7.307963 6.109154 7.814936 9.232182 8.947030 7.948802 5.840586 7.124699 8.100015 4.326803 4.433570 2.468994 8.426294 9.804154 8.447529 9.516503 10.345180 2.521576 6.901304 0.000000 7.182167 5.774709 4.649629 4.948737 4.259311 6.365996 5.265448 2.827106 7.082702 6.607871 4.885210 4.231441 2.199357 7.285693 5.274468 8.482247 7.670174 8.631904 6.411626 5.526748 6.557496 9.166908 7.659997 1.106485 2.584267 3.101506 4.747359 4.482013 3.375656 4.257734 3.110179 2.551100 7.054725 4.491252 9.161411 8.679440 9.391798 6.841896 7.008378 6.384496 5.872976 6.862844 10.250504 8.653797 0.000000 7.992704 7.310239 5.494122 5.347478 4.255116 6.677537 4.816162 2.842628 7.060668 6.242713 5.744980 5.412572 2.200035 7.836649 4.353098 8.470843 7.047218 9.102386 7.265206 6.864322 5.458467 9.384245 6.732153 1.106546 3.165457 2.580158 5.306819 5.597672 4.777083 5.279780 2.551593 3.108502 7.834871 3.367953 8.970825 8.121196 9.993035 7.883412 7.662862 7.587858 7.276335 5.533917 10.444453 7.625887 1.785568 0.000000 8.749356 6.495945 5.682746 5.653236 4.767669 6.920056 5.411237 3.536360 7.380995 6.713122 6.246918 5.157450 2.198962 7.956175 5.150046 8.730681 7.565275 9.199026 7.774986 6.473346 6.229342 9.546648 7.370147 1.104985 3.789484 3.789065 6.107099 6.011193 4.501052 4.798329 2.531593 2.523022 7.890863 4.356032 9.269566 8.577349 10.026556 8.184082 8.240242 7.184117 7.047804 6.385319 10.586450 8.262569 1.786146 1.786721 0.000000 C21H23Cl2N 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 0 0 0 0 0 337.1373999999998 AuxInfo=1/0/N:24,13,23,21,22,18,8,17,15,16,14,19,20,11,12,10,7,9,5,6,4,1,2,3/E:(12,13)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47ClClNC3C3C3C3CC3C3CCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s3;s3;s8;s6;s7;s9;s10;s14;s1s11;s2s12;s15;s16s18;s17s21;s13;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091485 0.1363000 0.1190546 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= 19701 NPrTT= 97591 LenC2= 17085 LenP2D= 52480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.25D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1787.22720170416 -1787.33348766358 -0.106285959424 -1787.53194690640 -0.198459242819 -1787.54234400822 -0.010397101818 -1787.55987406723 -0.017530059011 -1787.56175954340 -0.001885476169 -1787.56184424058 -0.000084697178 -1787.56185757703 -0.000013336452 -1787.56189995234 -0.000042375313 -1787.56191405118 -0.000014098835 -1787.56190957124 0.000004479942 -1787.56191474952 -0.000005178280 -1787.56191490885 -0.000000159333 -1787.56191491015 -0.000000001303 -1787.56191491025 -0.000000000100 -1787.56191491035 -0.000000000102 -1787.56191491021 0.000000000143 -1787.56191491 17 1.780351384499e+03 -8.754306925189e+03 2.908888504515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 402653184 MDV= 402464951 LenX= 402464951 LenY= 402373306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 7.13D+02 1.27D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.52D+02 2.26D+00. 141 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.71D-01 7.42D-02. 141 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.28D-04 1.03D-03. 87 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.19D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 9.32D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.60D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 663 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.552 16.887 295.324 10.303 33.247 187.860 601.372 58.504 572.581 29.121 102.206 324.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10553.600S 2018-02-14T20:31:28.000+01:00 -100.68732 -100.68458 -14.01594 -9.95860 -9.95514 -9.94808 -9.94716 -9.94631 -9.92675 -9.92595 -9.92590 -9.92561 -9.92396 -9.91462 -9.91405 -9.91345 -9.91302 -9.91299 -9.91258 -9.91256 -9.90918 -9.90674 -9.90245 -9.88992 -9.16592 -9.16319 -6.99153 -6.98873 -6.97819 -6.97792 -6.97550 -6.97524 -0.86789 -0.80790 -0.77829 -0.77208 -0.76636 -0.74686 -0.72076 -0.70690 -0.69080 -0.68551 -0.66932 -0.66297 -0.63962 -0.61651 -0.58181 -0.57306 -0.57133 -0.55698 -0.54104 -0.53013 -0.52753 -0.49223 -0.48425 -0.46317 -0.44988 -0.44160 -0.43455 -0.43268 -0.42164 -0.41591 -0.40228 -0.39748 -0.39191 -0.38626 -0.38502 -0.38100 -0.37950 -0.37370 -0.36800 -0.35872 -0.35781 -0.34824 -0.33771 -0.33736 -0.33000 -0.32704 -0.32648 -0.32490 -0.31851 -0.30874 -0.30078 -0.29159 -0.28758 -0.27781 -0.26251 -0.25676 -0.25327 -0.25304 -0.25057 -0.24241 -0.21104 -0.19970 -0.18877 -0.08012 -0.07225 -0.03858 -0.03475 -0.02189 -0.01156 0.01874 0.05214 0.06989 0.07225 0.07955 0.08737 0.08975 0.09320 0.09633 0.10363 0.10559 0.10871 0.12008 0.12352 0.12721 0.12942 0.13449 0.13892 0.14330 0.14612 0.15399 0.16048 0.16615 0.16745 0.17007 0.17451 0.17773 0.17901 0.18447 0.19676 0.20212 0.20245 0.20395 0.21592 0.22148 0.22396 0.23189 0.23736 0.24015 0.24103 0.25217 0.25868 0.25946 0.26512 0.26691 0.27244 0.27482 0.28148 0.28352 0.28946 0.29635 0.29692 0.30636 0.31574 0.31902 0.32333 0.33001 0.33736 0.34217 0.34644 0.35223 0.35352 0.35775 0.36000 0.36586 0.36861 0.37291 0.37555 0.37930 0.38595 0.39117 0.39821 0.40162 0.40870 0.40978 0.41554 0.41685 0.42109 0.42814 0.43938 0.44198 0.45561 0.46626 0.47442 0.47737 0.48315 0.48550 0.49302 0.50995 0.51193 0.51982 0.55126 0.55762 0.56808 0.57484 0.57823 0.58612 0.60142 0.60328 0.60839 0.61906 0.62199 0.62818 0.63575 0.64842 0.66076 0.66669 0.68493 0.69305 0.70194 0.71247 0.71450 0.72694 0.73377 0.75459 0.78572 0.79900 0.81806 0.82917 0.84624 0.86305 0.86902 0.87530 0.89408 0.91062 0.92899 0.93427 0.94385 0.96473 0.97093 0.97305 0.98303 0.99177 0.99658 1.00637 1.01372 1.01999 1.03767 1.04646 1.06132 1.06949 1.08061 1.08946 1.11274 1.11935 1.12607 1.12875 1.14057 1.15301 1.16874 1.17303 1.19983 1.20937 1.22981 1.23413 1.24813 1.26005 1.27239 1.30077 1.31824 1.33133 1.36069 1.38516 1.41707 1.41960 1.45966 1.48607 1.51983 1.60294 5.90530 5.90871 5.90978 5.91101 5.92706 5.93010 8.67289 8.69111 22.27775 22.45472 22.49476 22.50228 22.50930 22.55551 22.56170 22.58918 22.60228 22.62552 22.63380 22.63928 22.65194 22.66783 22.68235 22.69901 22.73319 22.75843 22.78069 22.80031 22.84279 31.58556 217.54706 217.56901 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 43 44 45 46 47 Cl Cl N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.073616 -0.069102 -0.263006 -0.086376 0.285938 0.309241 0.286313 -0.601221 0.149994 0.201120 -0.344869 -0.313993 -0.389152 -0.397627 -0.409438 -0.377445 -0.398460 -0.273096 -0.598595 -0.610627 -0.286749 -0.268353 -0.266338 -0.691282 0.254606 0.212776 0.249576 0.227690 0.219699 0.246163 0.229541 0.220578 0.258387 0.252986 0.228797 0.231274 0.232253 0.255193 0.286820 0.271905 0.262356 0.231410 0.231538 0.232150 0.213870 0.209955 0.227219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl N C C C C C C C C C C C C C C C C C C C C C -0.073616 -0.069102 -0.263006 -0.086376 0.285938 0.309241 0.286313 -0.133839 0.149994 0.201120 0.132397 0.151869 0.060966 -0.139240 -0.156452 -0.148648 -0.167186 -0.040844 -0.056583 -0.076366 -0.055339 -0.036816 -0.034188 -0.040238 0.00000 1.25214444e+00 1.19343472e-01 -1.73091447e-01 3.23551645e+02 1.68868966e+01 2.95324208e+02 1.03031704e+01 3.32467623e+01 1.87860458e+02 -4.5820 -3.7087 -0.0021 -0.0017 -0.0014 5.4431 23.3919 27.0481 30.2672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3666 27.0264 30.2519 45.8968 52.5963 60.9800 76.7056 82.5665 97.5168 106.8057 122.3493 132.9944 177.5182 192.5719 198.2192 204.5233 215.5033 230.1447 242.7782 267.8206 279.7867 307.0163 349.0509 351.5503 398.7568 413.1094 428.3248 440.2140 464.8064 476.2892 514.9088 565.8912 580.2638 609.3709 613.8593 619.5453 657.6062 669.4618 687.3387 706.1758 739.5159 743.5275 760.5759 771.6274 774.9239 780.0176 788.6604 807.4089 826.0921 874.2733 882.5609 884.6154 917.2271 920.5717 958.2090 967.8590 990.6208 990.8356 993.8500 996.0117 1003.6420 1032.6980 1040.8699 1046.9034 1051.3731 1054.1482 1059.8358 1088.5696 1098.4644 1101.4885 1112.3029 1118.6222 1158.1324 1172.7199 1184.5591 1201.4774 1225.4752 1228.1966 1243.1057 1247.4050 1251.5283 1268.6341 1274.5503 1285.9012 1288.4535 1293.6284 1315.7893 1334.2117 1346.6350 1350.0103 1356.3497 1369.4609 1391.6548 1392.1874 1403.1793 1429.8832 1441.1957 1443.8869 1446.6937 1450.4690 1462.1984 1464.9856 1475.9378 1477.9226 1478.1728 1488.9477 1497.7571 1529.1626 1578.1954 1581.5004 1615.6277 1618.9550 2929.7774 2972.6093 2973.3060 2986.4569 2997.6918 3034.0026 3037.2190 3053.4966 3058.8742 3061.5430 3067.6759 3076.2315 3076.6590 3128.9594 3130.6656 3142.6268 3144.8637 3147.5717 3149.1319 3158.3458 3164.2421 3169.9577 3173.2644 6.2760 8.3495 7.3139 5.6116 4.3240 3.9619 2.5563 2.9042 2.2767 3.4540 2.5812 2.5903 4.5905 7.3707 4.5394 3.8930 3.7700 1.2421 4.5103 3.3750 4.0651 3.3522 2.9555 4.6143 5.0565 4.9714 3.6578 3.5368 4.4644 3.7169 4.3967 3.5536 3.5103 5.3267 5.8573 5.7612 6.1072 5.3114 5.2816 2.9288 1.1953 2.2149 2.7285 1.1599 1.5842 1.4454 1.7692 2.7127 1.7116 1.5857 1.4876 2.2209 2.8429 3.1647 1.4103 1.3715 1.6399 3.7407 2.7254 1.3414 1.4683 1.9474 1.9988 2.9652 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