Gaussian 09 GINC-KIMIK2029 CBGUSER 000230165 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18428.inp" -scrdir="/scratch/" chk=000230165.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 000230165 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 12 4 5 9 18 7 19 20 8 21 22 7 8 23 24 25 26 27 10 11 28 29 30 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.4772 1.3738 1.2091 1.5443 1.5441 1.5538 1.1162 1.5325 1.1067 1.1071 1.5322 1.1071 1.1069 1.53 1.5298 1.1106 1.1087 1.1058 1.1079 1.1074 1.5356 1.5355 1.1179 1.0953 1.0955 1.0953 1.0953 1.0955 1.0955 1.5033 1.5325 1.1121 1.1115 1.5329 1.1082 1.1106 1.5354 1.1072 1.1071 1.5268 1.1081 1.1078 1.0959 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 6 4 4 4 5 5 9 3 3 3 7 7 19 3 3 3 8 8 21 1 1 1 7 7 8 4 4 4 6 6 24 5 5 5 6 6 26 3 3 3 10 10 11 9 9 9 29 29 30 9 9 9 32 32 33 1 1 2 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 9 18 9 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 8 23 8 23 23 6 24 25 24 25 25 6 26 27 26 27 27 10 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 118.5498 109.3075 111.041 108.4594 111.0667 108.4653 108.4234 111.5856 109.9097 110.0798 109.9864 109.1732 105.9481 111.5746 110.1141 109.9815 109.2156 109.9107 105.8836 102.9045 107.6459 107.8578 112.9595 112.7788 112.0241 110.1825 110.6142 110.6959 109.5146 110.1775 105.56 110.305 110.4529 110.5511 109.79 109.7219 105.9297 111.2624 111.2383 108.3636 109.188 108.3536 108.3428 111.6231 111.0965 111.817 107.2927 107.5652 107.2053 111.6405 111.1158 111.7939 107.3107 107.5418 107.1964 121.8555 108.5364 129.6008 111.0038 108.4597 110.266 110.6884 110.977 105.2686 111.2509 109.8232 109.5654 110.2061 110.3553 105.4804 111.2272 110.1053 110.1352 109.6961 109.7578 105.7751 111.6552 109.8673 109.9147 109.7223 109.725 105.7882 111.6836 111.6628 111.1296 107.4077 107.3731 107.3494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 12 12 12 6 6 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 3 3 3 11 11 11 28 28 28 3 3 3 10 10 10 28 28 28 1 1 1 2 2 2 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 8 23 2 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 28 10 11 28 10 11 28 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 45 155.7553 -84.7181 36.3406 0.2078 -178.896 57.4926 -64.7995 178.8703 -179.629 58.0788 -58.2513 -60.5908 177.1171 60.7869 -57.3603 -178.8079 64.8781 179.7767 58.3291 -57.9849 60.7195 -60.7281 -177.0421 58.0843 -179.9368 -60.9401 179.9422 -58.079 60.9178 -60.9755 61.0033 -179.9999 -56.0875 65.1452 -178.2088 66.1605 -172.6067 -55.9608 -177.9899 -56.7571 59.8888 55.9043 177.4576 -65.6285 177.8717 -60.575 56.3388 -66.3748 55.1785 172.0924 170.5751 48.6885 -66.9977 54.8022 -67.0844 177.2294 -73.4853 164.6281 48.9419 -167.6572 70.397 -45.6336 -54.7478 -176.6935 67.2758 73.931 -48.0147 -164.0453 58.8931 178.606 -61.6617 -64.2676 55.4452 175.1775 177.9235 -62.3636 57.3686 -58.8902 -178.6506 61.6308 64.2849 -55.4755 -175.1941 -177.8994 62.3402 -57.3784 -150.0191 88.1696 -26.6148 30.9688 -90.8424 154.3731 -175.5542 62.1608 -53.2574 -55.0539 -177.3388 67.2429 61.4504 -60.8346 -176.2528 -179.6677 58.5153 -57.7522 -57.6045 -179.4215 64.3111 58.4934 -63.3236 -179.5911 -179.9201 -57.9459 58.0694 -57.8654 64.1087 -179.8759 57.9453 179.9195 -64.0651 -60.091 60.1971 -179.969 177.8514 -61.8605 57.9734 62.0286 -177.6833 -57.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10222 LenP2D= 32057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.56D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00254 0.00301 0.00308 0.00330 0.00338 0.00355 0.00412 0.00445 0.00518 0.00591 0.00671 0.01869 0.01911 0.02069 0.03423 0.03458 0.03485 0.03523 0.03603 0.03741 0.03813 0.03902 0.04462 0.04488 0.04608 0.04761 0.04780 0.04789 0.04811 0.04829 0.04965 0.05009 0.05254 0.05276 0.05359 0.05377 0.05492 0.05499 0.05548 0.05555 0.05560 0.05676 0.06077 0.06513 0.07683 0.07901 0.08006 0.08284 0.08329 0.08359 0.08373 0.08396 0.08799 0.09275 0.09535 0.12115 0.12166 0.12238 0.12282 0.13130 0.13410 0.15674 0.15819 0.15891 0.15997 0.16000 0.16001 0.16005 0.16012 0.16020 0.16045 0.16329 0.17591 0.18221 0.20804 0.21499 0.21895 0.21901 0.22206 0.22649 0.24286 0.25133 0.25686 0.26836 0.27874 0.28166 0.28779 0.28877 0.28952 0.29068 0.29151 0.29568 0.29761 0.30179 0.30975 0.31667 0.31788 0.32012 0.32074 0.32446 0.32471 0.32535 0.32632 0.32777 0.32801 0.32815 0.32821 0.32846 0.32888 0.32913 0.32940 0.32952 0.33033 0.33221 0.33404 0.33536 0.34114 0.34133 0.34169 0.34185 0.34201 0.34222 0.34638 0.34808 0.34842 0.36569 0.41720 0.86857 RFO step: Lambda=-6.50213827D-09. 1 2 0.00024935 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A88 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 D123 D124 D125 D126 D127 D128 2.84259 2.64150 2.37012 2.93757 2.93679 2.95366 2.10578 2.92694 2.09974 2.08791 2.92636 2.08783 2.09950 2.89407 2.90311 2.09324 2.09367 2.09003 2.08830 2.09447 2.92937 2.92943 2.10276 2.09342 2.08980 2.08612 2.09327 2.08978 2.08604 2.87434 2.91668 2.09775 2.08760 2.91799 2.09420 2.09055 2.92129 2.09874 2.09828 2.91767 2.09551 2.09597 2.09105 2.09095 2.08914 2.04484 1.90736 1.95572 1.88207 1.95704 1.88269 1.87578 1.96814 1.89630 1.92820 1.91274 1.89340 1.86211 1.96706 1.92841 1.89940 1.89294 1.91193 1.86111 1.85936 1.91537 1.87889 1.94760 1.94462 1.91586 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0.00018 0.00018 0.00016 0.00017 0.00017 0.00015 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00005 0.00006 0.00005 0.00004 0.00004 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 2.84260 2.64166 2.37006 2.93758 2.93681 2.95364 2.10578 2.92696 2.09973 2.08791 2.92638 2.08783 2.09949 2.89407 2.90311 2.09323 2.09367 2.09002 2.08830 2.09446 2.92939 2.92945 2.10276 2.09341 2.08980 2.08612 2.09327 2.08977 2.08604 2.87431 2.91669 2.09774 2.08760 2.91799 2.09420 2.09055 2.92129 2.09874 2.09827 2.91768 2.09551 2.09597 2.09104 2.09094 2.08914 2.04481 1.90737 1.95573 1.88205 1.95703 1.88268 1.87580 1.96814 1.89631 1.92816 1.91274 1.89342 1.86211 1.96705 1.92840 1.89940 1.89297 1.91192 1.86111 1.85941 1.91534 1.87888 1.94761 1.94462 1.91585 1.92919 1.91731 1.92873 1.89687 1.91951 1.87108 1.92926 1.92533 1.91516 1.91800 1.89398 1.88121 1.95754 1.95795 1.87302 1.90525 1.88359 1.88333 1.93172 1.92845 1.96368 1.87852 1.88429 1.87403 1.93107 1.92803 1.96342 1.87910 1.88465 1.87451 2.15323 1.92958 2.20020 1.97182 1.87290 1.89922 1.91199 1.95050 1.85201 1.96122 1.90895 1.90246 1.91243 1.92194 1.85369 1.97066 1.91012 1.91533 1.90473 1.90466 1.85470 1.97126 1.90447 1.90501 1.91335 1.91184 1.85422 1.93707 1.93759 1.94585 1.87815 1.88133 1.88108 2.67470 -1.49744 0.58696 0.00884 -3.11400 0.94067 -1.18338 3.06269 3.12085 0.99680 -1.04032 -1.10145 3.05769 1.02057 -0.94027 -3.06113 1.18419 -3.11970 1.04263 -0.99523 1.10145 -1.01940 -3.05727 0.99761 -3.13384 -1.06816 -3.13310 -0.98137 1.08432 -1.06699 1.08475 -3.13276 -0.97487 1.11830 -3.10387 1.13986 -3.05017 -0.98915 -3.11645 -1.02329 1.03773 0.97352 3.09838 -1.11473 3.11436 -1.04396 1.02611 -1.14384 0.98102 3.05109 3.07583 0.97042 -1.07295 0.98557 -1.11983 3.11998 -1.16279 3.01499 0.97162 -3.04277 1.11124 -0.94180 -0.98583 -3.11501 1.11513 1.17882 -0.95036 -3.00340 0.99882 3.07791 -1.11093 -1.18226 0.89683 2.99117 3.05832 -1.14577 0.94857 -0.99266 -3.07179 1.11691 1.18818 -0.89095 -2.98543 -3.05223 1.15182 -0.94266 -2.70265 1.47127 -0.52559 0.45832 -1.65094 2.63538 -3.04598 1.10926 -0.91052 -0.95909 -3.08703 1.17637 1.08833 -1.03961 -3.05939 -3.12515 1.03273 -0.99618 -0.99919 -3.12449 1.12978 1.03363 -1.09167 -3.12059 -3.14004 -1.00735 1.01200 -1.01169 1.12099 3.14035 1.00819 3.14088 -1.12295 -1.04288 1.04515 -3.14044 3.11261 -1.08255 1.01505 1.08443 -3.11072 -1.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000004 0.001294 0.000249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.536946e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 12 4 5 9 18 7 19 20 8 21 22 7 8 23 24 25 26 27 10 11 28 29 30 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.5042 1.3978 1.2542 1.5545 1.5541 1.563 1.1143 1.5489 1.1111 1.1049 1.5486 1.1048 1.111 1.5315 1.5363 1.1077 1.1079 1.106 1.1051 1.1083 1.5502 1.5502 1.1127 1.1078 1.1059 1.1039 1.1077 1.1059 1.1039 1.521 1.5434 1.1101 1.1047 1.5441 1.1082 1.1063 1.5459 1.1106 1.1104 1.544 1.1089 1.1091 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 6 4 4 4 5 5 9 3 3 3 7 7 19 3 3 3 8 8 21 1 1 1 7 7 8 4 4 4 6 6 24 5 5 5 6 6 26 3 3 3 10 10 11 9 9 9 29 29 30 9 9 9 32 32 33 1 1 2 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 9 18 9 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 8 23 8 23 23 6 24 25 24 25 25 6 26 27 26 27 27 10 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 117.1609 109.2839 112.0547 107.8345 112.1303 107.87 107.4746 112.7662 108.6497 110.4775 109.5917 108.4839 106.6913 112.7042 110.49 108.8276 108.4575 109.5458 106.6337 106.5336 109.7426 107.6523 111.5895 111.4186 109.7706 110.5353 109.8549 110.508 108.6814 109.9792 107.205 110.5401 110.3139 109.73 109.8925 108.5155 107.7863 112.1579 112.1834 107.3152 109.1625 107.923 107.9069 110.6783 110.4923 112.5131 107.6308 107.9614 107.3735 110.6425 110.4677 112.4968 107.664 107.9823 107.401 123.371 110.5612 126.058 112.9767 107.3079 108.8179 109.5496 111.755 106.1127 112.3697 109.3746 109.0026 109.574 110.1202 106.208 112.9103 109.4426 109.7406 109.1328 109.1288 106.2664 112.9449 109.1181 109.1491 109.6268 109.5401 106.2388 110.986 111.016 111.489 107.6096 107.7923 107.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 D127 12 12 12 6 6 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 3 3 3 11 11 11 28 28 28 3 3 3 10 10 10 28 28 28 1 1 1 2 2 2 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 8 23 2 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 28 10 11 28 10 11 28 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 153.254 -85.7932 33.6359 0.5007 -178.424 53.898 -67.7998 175.4812 178.8134 57.1157 -59.6034 -63.1075 175.1948 58.4757 -53.8738 -175.3889 67.8499 -178.7453 59.7397 -57.0216 63.1092 -58.4058 -175.1671 57.1745 -179.5403 -61.1854 -179.4983 -56.2131 62.1418 -61.1184 62.1668 -179.4783 -55.8569 64.0718 -177.8397 65.3065 -174.7648 -56.6763 -178.5625 -58.6337 59.4547 55.7771 177.5232 -63.8694 178.4384 -59.8154 58.792 -65.5391 56.207 174.8144 176.2301 55.5988 -61.4767 56.4667 -64.1646 178.7599 -66.6257 172.7429 55.6675 -174.3321 63.6737 -53.9566 -56.4807 -178.4749 63.8948 67.5453 -54.4489 -172.0792 57.2404 176.3623 -63.6395 -67.7269 51.3949 171.3931 175.24 -65.6381 54.3601 -56.8699 -175.9945 64.0003 68.0826 -51.042 -171.0472 -174.8742 66.0012 -54.004 -154.85 84.2982 -30.1138 26.2609 -94.5909 150.9971 -174.5313 63.547 -52.177 -54.9624 -176.8841 67.3919 62.3467 -59.575 -175.299 -179.0613 59.1674 -57.0808 -57.253 -179.0244 64.7274 59.2191 -62.5523 -178.8005 -179.9142 -57.7201 57.9804 -57.9684 64.2257 179.9262 57.762 179.956 -64.3435 -59.7511 59.8844 -179.9324 178.3406 -62.024 58.1592 62.1347 -178.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258870 0.000000 4.210715 5.505435 0.000000 3.732796 5.179748 1.544318 0.000000 3.780924 4.531758 1.544098 2.519132 0.000000 1.477179 2.731339 2.955020 2.511405 2.512953 0.000000 2.352085 4.122705 2.544552 1.532481 2.963032 1.529966 0.000000 2.427452 3.257134 2.543984 2.961228 1.532215 1.529837 2.550929 0.000000 5.728018 6.847715 1.553831 2.553899 2.554111 4.395233 3.921015 3.920776 0.000000 6.536127 7.943532 2.550079 3.007910 3.918432 5.310496 4.422856 5.093957 1.535572 0.000000 6.563344 7.539428 2.549631 3.918050 3.007721 5.310968 5.094067 4.423320 1.535473 2.503107 0.000000 1.373798 1.209075 5.324101 4.912520 4.593034 2.451350 3.617995 3.163012 6.791891 7.735532 7.537741 0.000000 2.336765 2.457466 6.508660 6.054154 5.903588 3.735681 4.615563 4.412887 8.031407 8.859303 8.757567 1.503335 0.000000 3.628907 2.932651 7.613059 7.335485 6.781703 4.892265 5.976736 5.272275 9.105975 10.066778 9.673071 2.502062 1.532547 0.000000 4.828726 4.414465 8.897922 8.557680 8.177120 6.209405 7.118951 6.650215 10.423592 11.288386 11.004361 3.861339 2.530116 1.532907 0.000000 6.119099 5.336333 10.058341 9.839487 9.187016 7.413259 8.457151 7.677636 11.552792 12.517397 12.014410 5.033141 3.894786 2.532113 1.535399 0.000000 7.349241 6.762616 11.348907 11.075805 10.566641 8.717015 9.639655 9.042165 12.868754 13.755444 13.351361 6.354584 5.063579 3.892730 2.533489 1.526764 0.000000 4.282072 5.858277 1.116235 2.173140 2.173024 3.313412 2.780128 2.780712 2.180978 2.787017 2.786731 5.484472 6.487101 7.596549 8.778793 9.953860 11.174465 0.000000 4.147905 5.189276 2.184908 1.106727 2.797935 2.807744 2.175487 3.377584 2.781360 3.339825 4.208735 5.140355 6.401828 7.634918 8.921878 10.166021 11.448757 3.094930 0.000000 4.507444 6.145531 2.187373 1.107107 3.487659 3.468798 2.165319 3.970084 2.785538 2.624012 4.213336 5.764261 6.771965 8.135758 9.261909 10.608594 11.772553 2.513213 1.767443 0.000000 4.575178 5.187593 2.187592 3.487935 1.107071 3.470115 3.971297 2.165607 2.786982 4.214729 2.625206 5.289771 6.537738 7.259351 8.647822 9.545709 10.934875 2.513210 3.809093 4.342402 0.000000 4.194080 4.514963 2.185772 2.799697 1.106912 2.810478 3.381753 2.174425 2.782096 4.209988 3.339230 4.823945 6.254555 7.082572 8.542908 9.509718 10.936841 3.095601 2.623253 3.810345 1.766811 0.000000 2.102771 2.428884 3.505580 2.910956 2.906283 1.110596 2.211328 2.201837 4.742304 5.725751 5.723104 2.576984 4.000726 5.049377 6.430179 7.567903 8.917144 4.118339 2.768359 3.903043 3.896577 2.764564 0.000000 2.480438 4.595634 2.844521 2.185002 3.409272 2.168735 1.108740 2.857534 4.266044 4.601594 5.289443 3.853206 4.574785 5.957614 6.961529 8.333097 9.427082 2.622810 3.097504 2.491678 4.243812 4.090645 3.103989 0.000000 2.646880 4.309704 3.508433 2.183848 3.961006 2.175048 1.105835 3.503337 4.732149 5.051131 6.030108 3.771854 4.631263 6.080047 7.121811 8.525371 9.637966 3.797636 2.498916 2.511598 5.012828 4.198025 2.492353 1.763508 0.000000 2.760239 2.774442 3.507627 3.956155 2.182080 2.171526 3.501767 1.107894 4.730653 6.029390 5.052770 2.996604 4.283942 4.850431 6.308230 7.166822 8.601840 3.801793 4.187205 5.009461 2.513863 2.489977 2.469766 3.860558 4.328917 0.000000 2.558276 3.781353 2.846422 3.411960 2.182965 2.170292 2.861549 1.107411 4.267540 5.292723 4.602034 3.399450 4.356545 5.199396 6.447822 7.484068 8.772260 2.626870 4.090256 4.248109 2.487793 3.094626 3.097249 2.724165 3.862462 1.768403 0.000000 5.982107 6.815827 2.181438 2.787767 2.787929 4.544606 4.207743 4.206790 1.117929 2.165371 2.165143 6.926296 8.268081 9.313706 10.692622 11.795369 13.156997 3.097852 2.552328 3.133187 3.134628 2.553058 4.625531 4.795837 4.884963 4.879694 4.796073 0.000000 6.593018 8.208195 2.805995 3.362469 4.240211 5.528178 4.556517 5.246489 2.190290 1.095343 2.798231 7.860710 8.856415 10.074426 11.212845 12.457031 13.633363 2.588098 3.977587 2.867187 4.441841 4.772076 6.125338 4.466307 5.237062 6.239598 5.214661 3.093840 0.000000 7.583420 8.886953 3.509662 4.017761 4.730324 6.311158 5.478472 6.027107 2.183845 1.095524 2.719069 8.748994 9.912241 11.093696 12.342407 13.548299 14.807269 3.783137 4.179049 3.628645 4.891068 4.894580 6.647277 5.695507 6.070312 6.896040 6.260856 2.524189 1.764467 0.000000 6.367891 7.826103 2.830822 2.681089 4.257266 5.170427 4.092134 5.274235 2.192662 1.095289 3.473459 7.585284 8.682348 9.977868 11.164209 12.459392 13.666447 3.186338 2.891818 2.023929 4.791069 4.444479 5.501827 4.362842 4.503627 6.250056 5.556429 2.502321 1.767359 1.763432 0.000000 6.621569 7.794361 2.805675 4.240080 3.362118 5.528665 5.246228 4.557480 2.190406 2.798595 1.095325 7.654618 8.748643 9.657537 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9.383784 10.728529 11.498417 10.405813 10.272962 11.129123 9.646191 2.554064 3.104263 1.770975 0.000000 5.168152 4.725430 9.511506 8.894582 8.785861 6.563075 7.438129 7.307698 11.000365 11.872942 11.788233 4.188472 2.803177 2.181618 1.110606 2.179132 2.801624 9.605452 9.067385 9.568805 9.393257 8.954943 6.635228 7.489139 7.202382 6.970833 7.358030 11.075951 11.918461 12.918722 11.637729 11.822418 12.845580 11.490901 2.549014 3.207259 3.097645 2.537125 0.000000 5.009397 4.975133 9.209061 8.809331 8.466064 6.462432 7.338940 6.922794 10.743371 11.627111 11.369300 4.238606 2.791238 2.185281 1.110360 2.178898 2.799840 9.121694 9.171629 9.478792 8.923228 8.825587 6.791308 7.167523 7.313498 6.586165 6.730822 10.977215 11.535780 12.686211 11.524172 11.251183 12.462034 11.073104 3.071453 2.636769 2.548898 3.103338 1.776844 0.000000 6.497336 5.244922 10.553518 10.188535 9.512673 7.688911 8.884585 8.100102 11.955867 13.057082 12.533226 5.228526 4.239814 2.798215 2.177673 1.108897 2.182578 10.739448 10.252633 11.033896 9.941096 9.546999 7.599966 9.050377 8.836946 7.439617 8.262158 11.936960 13.191826 14.034529 12.953610 12.629290 13.573583 12.025588 4.438863 4.819946 3.114034 2.592339 2.531698 3.092356 0.000000 6.371760 5.469919 10.281646 10.113945 9.217836 7.602888 8.801621 7.754513 11.719575 12.833817 12.139871 5.268344 4.231980 2.800844 2.178254 1.109138 2.181639 10.309264 10.344349 10.955802 9.498053 9.425110 7.735858 8.786413 8.927531 7.080168 7.709209 11.844835 12.847273 13.820589 12.851455 12.096352 13.210954 11.626737 4.757968 4.461531 2.569000 3.147321 3.093105 2.532902 1.774179 0.000000 7.592354 7.220967 11.767186 11.407003 10.934069 9.018315 9.945449 9.398905 13.288522 14.216979 13.840679 6.696912 5.295439 4.279974 2.842276 2.198176 1.106534 11.673927 11.732441 12.089807 11.311969 11.249755 9.268210 9.775657 9.893232 8.936494 9.205710 13.500015 14.119861 15.267741 14.131051 13.707262 14.935280 13.471541 5.440810 5.249020 4.471910 4.824883 3.164233 2.612933 3.108739 2.547989 0.000000 7.701322 7.053142 12.009602 11.476333 11.187787 9.094000 10.022153 9.690256 13.501319 14.422860 14.191658 6.667852 5.304205 4.280254 2.843754 2.198515 1.106481 12.060573 11.653798 12.163870 11.691162 11.355106 9.156853 10.017855 9.813818 9.227952 9.678886 13.584000 14.438823 15.465623 14.227393 14.185285 15.261540 13.821817 5.164815 5.561320 4.809584 4.482115 2.616413 3.163428 2.548871 3.108347 1.785925 0.000000 8.429347 7.565076 12.569378 12.236479 11.588049 9.757258 10.841878 10.103877 14.035479 15.077612 14.554968 7.323500 6.081100 4.773254 3.538952 2.203763 1.105527 12.599916 12.431260 13.010387 11.944518 11.761095 9.834168 10.821016 10.792015 9.492263 10.063108 14.132378 15.086612 16.092040 14.999452 14.519792 15.628054 14.079054 6.232422 6.309510 4.927668 4.951112 3.817952 3.816057 2.530696 2.528769 1.787235 1.787027 0.000000 1.7557321 0.1130875 0.1100006 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10093 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.59D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 211 211 212 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.361033147494 -737.542415633999 -0.181382486504 -737.737604058242 -0.195188424244 -736.577538035898 1.160066022345 -737.725745584859 -1.148207548961 -737.862399396214 -0.136653811355 -737.863207547539 -0.000808151325 -737.863511183284 -0.000303635745 -737.863537136573 -0.000025953289 -737.863602473927 -0.000065337354 -737.863602526723 -0.000000052796 -737.863602718124 -0.000000191401 -737.863602823221 -0.000000105098 -737.863602846358 -0.000000023137 -737.863602846778 -0.000000000420 -737.863602846846 -0.000000000068 -737.863602846830 0.000000000016 -737.863602847 17 7.345951088205e+02 -4.167944499961e+03 1.470037814790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19299498e-01 -2.49647627e-02 -6.09060632e-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 8 8 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 1 1 1 1 1 -0.001961014 0.003126855 -0.017789567 0.005191844 -0.005510720 0.069845164 -0.004843902 0.002471523 0.006318378 -0.003663117 0.002899863 -0.007530495 -0.001381598 -0.008098520 -0.000891143 0.003366830 0.001761729 -0.007942001 -0.002585400 0.004622321 0.000714714 0.002799302 -0.004382915 0.008027971 0.000129192 -0.000613252 -0.001301922 -0.002636737 0.004235777 0.002155903 -0.001341852 -0.001142108 0.005313091 -0.000583784 0.006573169 -0.056227601 0.007143364 -0.001111184 -0.003848209 0.001830262 0.003408489 0.002311787 -0.000158710 -0.003253644 0.003984856 0.000844397 -0.000173072 0.000129372 0.005756752 -0.002610649 0.001376591 -0.000807028 0.000761009 0.001544157 -0.000440077 -0.000554697 0.003143245 0.002009041 -0.000160038 0.000330567 0.002015935 0.001092718 -0.000370475 -0.001286498 0.002572797 0.001120944 -0.003710227 -0.002613026 -0.001035901 -0.000218962 -0.002823754 0.002383256 0.001124572 0.000504268 0.001761341 -0.000377682 0.001680043 -0.000096652 -0.001577072 0.003001980 -0.002433798 0.001636704 -0.001441025 -0.003095562 0.002254253 -0.004198598 -0.006454586 -0.006588689 -0.001043544 0.002018570 -0.000606675 0.005513842 -0.000658759 0.001844590 -0.002720138 -0.007355662 -0.006836798 -0.000020233 0.001416691 0.001360993 -0.003208335 0.004322087 0.000541782 -0.001516928 0.002233853 -0.001637554 0.001013364 0.005304024 0.000066489 -0.000246086 -0.001431990 -0.000109111 0.000276560 -0.002501725 0.000435755 0.001791864 0.001168448 -0.000259042 -0.001629551 -0.001452874 -0.000698871 0.001113684 0.000271248 -0.001128594 -0.000535879 -0.000672711 -0.001646003 -0.002337048 -0.006259875 0.001093735 0.006731170 0.000018590 0.005639208 -0.003208079 0.002136660 0.069845164 0.008477623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.873759310565 -737.873773003118 -0.000013692553 -737.873772284892 0.000000718226 -737.873773065514 -0.000000780622 -737.873773082051 -0.000000016537 -737.873773082871 -0.000000000820 -737.873773082923 -0.000000000053 -737.873773082916 0.000000000008 -737.873773083 8 7.339300950686e+02 -4.133087877865e+03 1.453009981267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.793443 -18.750648 -10.018772 -9.949382 -9.905853 -9.899775 -9.897316 -9.893112 -9.891671 -9.890733 -9.890339 -9.889823 -9.887517 -9.887041 -9.879069 -9.878742 -9.878256 -0.994622 -0.918626 -0.761111 -0.729073 -0.716493 -0.688952 -0.671338 -0.657219 -0.622663 -0.609914 -0.569961 -0.549064 -0.541183 -0.512935 -0.506027 -0.496436 -0.487416 -0.437347 -0.431542 -0.424547 -0.402934 -0.397325 -0.392419 -0.388816 -0.381700 -0.373693 -0.372176 -0.362397 -0.359723 -0.351210 -0.338684 -0.333903 -0.333056 -0.327299 -0.316556 -0.312771 -0.308883 -0.300429 -0.298286 -0.291265 -0.288474 -0.283612 -0.279240 -0.275272 -0.273532 -0.269893 -0.261203 -0.259685 -0.239369 -0.217383 -0.036485 0.055192 0.082199 0.090038 0.091306 0.097545 0.100577 0.102255 0.109574 0.110783 0.119425 0.122399 0.130018 0.133192 0.141673 0.144446 0.149553 0.154924 0.156529 0.156822 0.163201 0.165963 0.166493 0.170442 0.175734 0.177603 0.181567 0.185066 0.187081 0.190073 0.191131 0.200149 0.201312 0.205349 0.210326 0.213219 0.221982 0.228427 0.230524 0.238840 0.239281 0.241280 0.249926 0.252754 0.262642 0.273381 0.277751 0.284994 0.291013 0.294201 0.302947 0.307607 0.313996 0.314535 0.325052 0.330104 0.332571 0.340333 0.342314 0.346313 0.351584 0.374214 0.378657 0.380690 0.382197 0.389699 0.401435 0.412380 0.425326 0.432111 0.436011 0.450125 0.462672 0.470214 0.476275 0.484620 0.493443 0.504941 0.506917 0.512942 0.515301 0.519514 0.530867 0.553366 0.565583 0.598002 0.604641 0.648676 0.696703 0.719538 0.737300 0.746212 0.783552 0.787268 0.825429 0.843039 0.852204 0.869751 0.881776 0.889939 0.913704 0.929758 0.941152 0.951291 0.965974 0.988234 0.991186 1.001977 1.004300 1.015836 1.030734 1.049599 1.057386 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85923 0.94963 0.91765 0.97940 1.24687 1.18414 0.17057 0.47009 0.37364 1.13253 0.85917 0.97539 0.85551 1.30900 1.01829 1.05114 0.44661 0.38219 0.21615 1.17436 0.81411 0.72266 0.56841 0.86019 0.85885 0.88330 -0.00910 0.01285 0.08652 1.17429 0.81419 0.72046 0.64694 0.86620 0.87901 0.91287 0.11312 0.12954 0.21711 1.17429 0.81418 0.71966 0.65678 0.85339 0.91576 0.88960 0.07078 0.21496 0.16820 1.17448 0.81402 0.74658 0.55257 0.69617 0.92139 0.91500 -0.03933 0.07026 0.09790 1.17427 0.81417 0.72171 0.64617 0.86258 0.91473 0.89270 0.08401 0.20324 0.15803 1.17427 0.81417 0.72264 0.63899 0.88140 0.86421 0.92471 0.11541 0.11329 0.20902 1.17436 0.81412 0.72334 0.56443 0.85329 0.85915 0.88630 0.04813 0.01454 0.10293 1.17426 0.81430 0.72410 0.70332 0.89511 0.91023 0.89588 0.19825 0.22557 0.19657 1.17426 0.81430 0.72409 0.70376 0.91176 0.87414 0.91551 0.22452 0.15122 0.24375 1.17468 0.81391 0.80675 0.26262 0.86634 0.70939 0.84722 0.04252 0.16803 0.06579 1.17424 0.81415 0.72466 0.65698 0.85736 0.91962 0.90906 0.08719 0.20155 0.18251 1.17429 0.81427 0.72401 0.61647 0.84850 0.90749 0.90338 0.05298 0.18026 0.14577 1.17431 0.81425 0.72479 0.61191 0.85987 0.90155 0.88936 0.04140 0.16648 0.15369 1.17431 0.81428 0.72446 0.60786 0.85331 0.90423 0.89214 0.04735 0.18021 0.15784 1.17426 0.81436 0.72498 0.68436 0.88047 0.91478 0.90376 0.16137 0.22840 0.20729 0.51451 0.29940 0.51247 0.29131 0.51697 0.26557 0.51669 0.26604 0.51214 0.28874 0.51272 0.25651 0.51154 0.27989 0.51343 0.27612 0.51311 0.25341 0.51146 0.28575 0.51586 0.28800 0.50998 0.28362 0.51115 0.27808 0.51404 0.26134 0.51003 0.28374 0.51114 0.27867 0.51399 0.25972 0.50596 0.25955 0.50903 0.24739 0.51291 0.28614 0.51109 0.26503 0.51319 0.30223 0.51367 0.29977 0.51390 0.28748 0.51391 0.29006 0.51091 0.28001 0.51089 0.27948 0.51129 0.27197 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 O O 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 H H H H H -0.283645 -0.245967 0.027854 -0.473723 -0.477592 0.050960 -0.471589 -0.458105 -0.040593 -0.737590 -0.737325 0.242760 -0.527329 -0.367422 -0.337606 -0.355999 -0.694042 0.186088 0.196218 0.217458 0.217265 0.199116 0.230771 0.208565 0.210448 0.233474 0.202788 0.196142 0.206400 0.210777 0.224618 0.206224 0.210189 0.226288 0.234489 0.243583 0.200949 0.223874 0.184577 0.186563 0.198626 0.196024 0.209080 0.209626 0.216736 0.00000 -3.84541999e-01 1.21726119e-02 -6.03545878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9774 0.0309 -1.5341 1.8192 -99.3003 -105.1900 -111.9034 0.1654 -3.4584 0.5439 6.1643 0.2745 -6.4388 0.1654 -3.4584 0.5439 7.8905 50.1243 17.0379 5.2493 17.8188 10.3051 -9.6598 12.8103 8.3414 -0.4845 -12598.7261 -648.1166 -449.4533 -77.0342 87.6337 -82.1904 76.8125 63.9622 87.0454 -2203.7734 -2185.8838 -181.8372 34.8784 26.8333 -28.4133 0 -737.8737731 3.307E-9 1.077E-5 4.5829894,0.204102,-4.7870914,0.1229557,-2.5712239,0.4043929 C01 [X(C15H28O2)] -0.384542 0.0121726 -0.6035459 @ -0.000031805 0.000001531 -0.000026820 0.000000261 -0.000007895 -0.000031970 -0.000001203 -0.000000491 -0.000007350 -0.000004285 0.000005609 0.000010240 -0.000003689 -0.000007706 -0.000000327 -0.000004650 0.000006274 0.000000915 0.000009266 0.000004779 0.000008221 0.000007967 -0.000000815 -0.000013310 0.000000748 0.000000059 0.000000109 -0.000003283 0.000003884 -0.000003316 -0.000002587 -0.000007144 -0.000014606 0.000040338 -0.000009860 0.000077082 -0.000012433 0.000006793 0.000002090 -0.000001320 -0.000003464 0.000002977 0.000003493 0.000003595 0.000003093 -0.000002707 -0.000002510 0.000001254 0.000002803 0.000003628 0.000000556 0.000001177 0.000007211 -0.000006605 0.000000435 -0.000003348 0.000008971 -0.000000663 0.000004796 0.000010532 -0.000002240 -0.000004691 -0.000015165 0.000001008 -0.000012847 -0.000005629 -0.000000996 -0.000008059 0.000006057 -0.000001685 0.000013718 0.000005437 -0.000000297 0.000005478 0.000015872 0.000000055 -0.000008166 -0.000008548 0.000000578 0.000003210 -0.000007104 -0.000001610 -0.000008624 -0.000000067 0.000000286 0.000011691 -0.000002068 0.000000496 0.000000340 -0.000000291 0.000002241 0.000004076 0.000010314 0.000000253 0.000002143 -0.000017814 0.000000724 -0.000005633 -0.000014089 0.000000414 -0.000007966 -0.000016865 0.000002301 0.000001199 0.000012071 0.000000355 0.000009713 0.000002686 0.000000343 -0.000003141 -0.000006002 0.000000165 -0.000008750 0.000004572 -0.000000076 0.000002321 0.000011937 -0.000000318 0.000009450 0.000001497 -0.000000413 -0.000009446 0.000001946 -0.000000094 -0.000002542 -0.000007911 0.000000467 0.000009069 -0.000000863 0.000000186 0.000003144 0.000009392 -0.000000009 -0.000000612 -0.000001102 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000230165 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19221.inp" -scrdir="/scratch/" chk=000230165-Freq.chk nprocshared=4 mem=7GB #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 000230165 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000398 0.000074 0.072605 0.025746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.899544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.2739961183 226 520 226 67 67 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 45 45 45 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 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335731 0.000000 4.357110 5.559114 0.000000 3.823845 5.197641 1.554493 0.000000 3.858726 4.542305 1.554080 2.535202 0.000000 1.504234 2.789611 3.004533 2.531520 2.535261 0.000000 2.432962 4.194446 2.584355 1.548872 2.972551 1.531478 0.000000 2.486772 3.347133 2.582825 2.970720 1.548564 1.536260 2.537111 0.000000 5.866936 6.851122 1.563010 2.585365 2.586171 4.446816 3.973298 3.972871 0.000000 6.721596 7.992718 2.583339 3.058553 3.966976 5.389002 4.506620 5.166073 1.550158 0.000000 6.738927 7.576649 2.583752 3.966896 3.050911 5.386557 5.167859 4.501718 1.550189 2.526591 0.000000 1.397820 1.254215 5.429578 4.962813 4.634676 2.477156 3.689201 3.233581 6.869456 7.864986 7.658078 0.000000 2.400183 2.476363 6.719397 6.196792 6.013326 3.806245 4.771634 4.530446 8.217651 9.120607 8.994245 1.521035 0.000000 3.732876 2.941564 7.859482 7.490676 6.933289 4.995062 6.151239 5.458118 9.315594 10.350599 9.952071 2.555108 1.543441 0.000000 4.943728 4.438922 9.199205 8.756751 8.364733 6.329140 7.329081 6.855538 10.694742 11.648531 11.354846 3.925031 2.565271 1.544132 0.000000 6.267522 5.381759 10.390742 10.056875 9.412905 7.565351 8.688709 7.933918 11.848720 12.899561 12.402239 5.129113 3.949688 2.575379 1.545878 0.000000 7.511490 6.829381 11.724418 11.329092 10.823063 8.886842 9.899916 9.316217 13.214759 14.198432 13.796673 6.466470 5.140974 3.955443 2.575756 1.543966 0.000000 4.496609 6.008400 1.114332 2.172381 2.172489 3.387548 2.832005 2.830858 2.175028 2.806875 2.816112 5.685538 6.820939 7.992116 9.245070 10.463371 11.735630 0.000000 4.188519 5.124295 2.180767 1.111131 2.822099 2.818387 2.188099 3.393648 2.790050 3.358288 4.232465 5.115113 6.446421 7.668894 8.988256 10.239843 11.552639 3.086547 0.000000 4.597313 6.169423 2.199752 1.104874 3.503377 3.477859 2.169067 3.969847 2.836003 2.701446 4.279055 5.822080 6.937147 8.314182 9.493720 10.857111 12.063221 2.501471 1.777799 0.000000 4.646070 5.203518 2.199516 3.503466 1.104833 3.481782 3.971194 2.168422 2.838345 4.275572 2.694894 5.335684 6.652470 7.435141 8.863688 9.812741 11.234490 2.501362 3.838854 4.359913 0.000000 4.221913 4.423345 2.182641 2.825006 1.111008 2.822490 3.397148 2.187142 2.793167 4.240669 3.345036 4.781311 6.261204 7.097625 8.587299 9.575888 11.031585 3.088082 2.657767 3.841454 1.777000 0.000000 2.121377 2.437048 3.444010 2.850846 2.838695 1.107693 2.193489 2.176765 4.666645 5.680486 5.666173 2.572268 4.030325 5.080298 6.478880 7.636268 9.006004 4.095485 2.687924 3.845686 3.829810 2.675091 0.000000 2.612926 4.734480 2.866803 2.189100 3.377989 2.158676 1.107922 2.801048 4.310054 4.695221 5.354462 4.002697 4.849283 6.264757 7.325210 8.720114 9.853614 2.664042 3.103852 2.494972 4.195239 4.071416 3.091955 0.000000 2.681797 4.364646 3.540642 2.196024 3.976088 2.173965 1.105994 3.494823 4.776297 5.123051 6.095542 3.809075 4.739161 6.189746 7.259719 8.676951 9.813991 3.840158 2.511686 2.509279 5.018557 4.222573 2.507743 1.782025 0.000000 2.763643 2.849992 3.536858 3.971048 2.192587 2.176372 3.492235 1.105078 4.773476 6.091956 5.113563 3.019090 4.316129 4.957722 6.422385 7.340633 8.785678 3.838645 4.214176 5.014402 2.507525 2.504234 2.477290 3.804004 4.328760 0.000000 2.664680 3.982835 2.861757 3.372393 2.187536 2.161007 2.797565 1.108345 4.306434 5.344266 4.693121 3.576443 4.607137 5.568241 6.840193 7.949260 9.252892 2.658587 4.065337 4.189814 2.493599 3.102364 3.079298 2.604602 3.801635 1.788269 0.000000 6.055829 6.727146 2.171738 2.805144 2.814299 4.563390 4.233509 4.238734 1.112731 2.168594 2.168410 6.916713 8.344900 9.390283 10.817370 11.932250 13.336124 3.079609 2.550249 3.177420 3.192664 2.563447 4.513086 4.813532 4.905094 4.909337 4.815540 0.000000 6.787697 8.297647 2.819779 3.378206 4.267208 5.591332 4.613922 5.299208 2.200675 1.107787 2.841007 8.023207 9.170525 10.434158 11.662664 12.941940 14.187606 2.587599 3.972004 2.893340 4.479352 4.787073 6.076766 4.535638 5.281635 6.283480 5.245228 3.098015 0.000000 7.768097 8.914982 3.542083 4.089472 4.775953 6.395032 5.576683 6.097620 2.196866 1.105874 2.703334 8.867348 10.161553 11.356895 12.684742 13.907315 15.230910 3.794679 4.226981 3.738917 4.945326 4.925902 6.604983 5.799469 6.165343 6.954545 6.311886 2.546836 1.786689 0.000000 6.576447 7.890970 2.896578 2.770740 4.334842 5.280207 4.217105 5.375719 2.220836 1.103929 3.506551 7.730715 8.956116 10.257516 11.515648 12.821975 14.086779 3.247257 2.932415 2.155774 4.875175 4.501557 5.490027 4.509639 4.614367 6.343058 5.631809 2.502629 1.788879 1.780640 0.000000 6.801025 7.862468 2.816826 4.270017 3.358711 5.583998 5.301803 4.598175 2.200190 2.843534 1.107712 7.800205 9.030246 10.003973 11.342097 12.403754 13.750109 2.594940 4.782248 4.490930 2.866530 3.949120 6.057812 5.257184 6.289164 5.259669 4.522526 3.097310 2.711721 3.121258 3.884695 0.000000 7.782897 8.563834 3.541989 4.775235 4.085847 6.393884 6.098561 5.574062 2.196572 2.700249 1.105862 8.694286 10.054487 11.013502 12.429384 13.470659 14.875989 3.799268 4.919355 4.945864 3.737187 4.220542 6.594967 6.319204 6.957434 6.159389 5.797409 2.548747 3.112442 2.405119 3.703057 1.786996 0.000000 6.610649 7.145839 2.899703 4.331722 2.766323 5.278785 5.377083 4.217293 2.220628 3.505991 1.103884 7.364648 8.735189 9.552266 10.998731 11.943998 13.380092 3.264986 4.485026 4.875347 2.160418 2.912184 5.466169 5.645605 6.344354 4.609109 4.518835 2.499955 3.883738 3.703416 4.383510 1.789019 1.780908 0.000000 2.836630 3.004820 7.153685 6.403266 6.606480 4.200676 4.943172 5.203787 8.628986 9.417055 9.551957 2.133187 1.110080 2.182002 2.771456 4.227412 5.236378 7.304328 6.580277 7.046688 7.361114 6.787168 4.310440 5.084339 4.656758 5.117722 5.346151 8.703096 9.497225 10.466384 9.124792 9.635459 10.583035 9.368236 0.000000 2.459163 3.288984 6.647648 6.197004 6.062781 3.945153 4.718370 4.540273 8.195108 9.013392 8.921490 2.148936 1.104708 2.206016 2.861152 4.291265 5.326428 6.568059 6.628529 6.849058 6.637878 6.496681 4.444280 4.540478 4.768999 4.465357 4.351350 8.466945 8.929914 10.082206 8.893575 8.825008 10.004219 8.735474 1.770121 0.000000 3.916759 3.101699 7.723592 7.576012 6.673302 5.060538 6.320005 5.202736 9.158495 10.277433 9.630619 2.832631 2.178344 1.108204 2.181526 2.801005 4.243552 7.800110 7.814619 8.452407 7.021693 6.897596 5.234243 6.369335 6.546046 4.569965 5.231468 9.284895 10.326883 11.258772 10.303076 9.629180 10.701268 9.158653 3.095359 2.538529 0.000000 4.093635 2.675032 8.061010 7.651131 7.058654 5.166913 6.409057 5.688034 9.439165 10.532054 10.105054 2.737819 2.172092 1.106271 2.187100 2.824139 4.261340 8.338334 7.670281 8.527202 7.596685 7.049104 5.011882 6.701742 6.394195 5.097707 5.998307 9.383784 10.728529 11.498417 10.405813 10.272962 11.129123 9.646191 2.554064 3.104264 1.770974 0.000000 5.168152 4.725430 9.511506 8.894582 8.785861 6.563075 7.438128 7.307698 11.000365 11.872942 11.788233 4.188472 2.803177 2.181618 1.110606 2.179132 2.801623 9.605452 9.067385 9.568805 9.393256 8.954943 6.635228 7.489139 7.202382 6.970834 7.358031 11.075951 11.918460 12.918722 11.637729 11.822418 12.845580 11.490901 2.549014 3.207260 3.097645 2.537125 0.000000 5.009397 4.975133 9.209062 8.809331 8.466064 6.462432 7.338939 6.922794 10.743371 11.627111 11.369300 4.238605 2.791237 2.185281 1.110360 2.178898 2.799840 9.121694 9.171629 9.478792 8.923227 8.825587 6.791307 7.167523 7.313497 6.586165 6.730822 10.977215 11.535779 12.686211 11.524171 11.251183 12.462033 11.073104 3.071452 2.636769 2.548898 3.103338 1.776844 0.000000 6.497336 5.244922 10.553518 10.188535 9.512672 7.688911 8.884584 8.100102 11.955867 13.057082 12.533226 5.228525 4.239814 2.798215 2.177673 1.108896 2.182578 10.739448 10.252633 11.033897 9.941096 9.546999 7.599965 9.050377 8.836946 7.439617 8.262158 11.936959 13.191826 14.034529 12.953610 12.629289 13.573583 12.025588 4.438862 4.819947 3.114034 2.592339 2.531698 3.092356 0.000000 6.371760 5.469919 10.281646 10.113944 9.217836 7.602888 8.801621 7.754513 11.719575 12.833817 12.139871 5.268343 4.231979 2.800844 2.178254 1.109138 2.181639 10.309264 10.344349 10.955803 9.498052 9.425110 7.735858 8.786412 8.927530 7.080169 7.709209 11.844835 12.847272 13.820589 12.851454 12.096352 13.210954 11.626737 4.757968 4.461531 2.569000 3.147320 3.093105 2.532902 1.774179 0.000000 7.592355 7.220967 11.767187 11.407003 10.934070 9.018315 9.945449 9.398906 13.288523 14.216979 13.840679 6.696912 5.295439 4.279974 2.842276 2.198176 1.106534 11.673928 11.732441 12.089808 11.311969 11.249756 9.268210 9.775657 9.893232 8.936494 9.205711 13.500015 14.119862 15.267741 14.131051 13.707262 14.935281 13.471541 5.440810 5.249020 4.471911 4.824884 3.164233 2.612934 3.108740 2.547989 0.000000 7.701322 7.053142 12.009603 11.476333 11.187787 9.094000 10.022153 9.690256 13.501319 14.422860 14.191658 6.667851 5.304205 4.280254 2.843754 2.198515 1.106481 12.060574 11.653799 12.163870 11.691162 11.355106 9.156853 10.017855 9.813818 9.227953 9.678886 13.584000 14.438823 15.465623 14.227393 14.185285 15.261540 13.821817 5.164815 5.561321 4.809584 4.482115 2.616413 3.163428 2.548871 3.108348 1.785925 0.000000 8.429347 7.565076 12.569378 12.236479 11.588049 9.757258 10.841877 10.103877 14.035479 15.077612 14.554968 7.323499 6.081100 4.773254 3.538951 2.203763 1.105528 12.599916 12.431259 13.010387 11.944518 11.761095 9.834168 10.821016 10.792014 9.492263 10.063108 14.132377 15.086612 16.092040 14.999452 14.519792 15.628054 14.079054 6.232422 6.309510 4.927667 4.951112 3.817952 3.816057 2.530696 2.528768 1.787236 1.787028 0.000000 C15H28O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,13,4,5,7,8,9,3,6,12,2,1/E:(2,3)(8,9)(10,11)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s9;s1s2;s12;s13;s14;s15;s16;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7557321 0.1130875 0.1100005 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= 12561 NPrTT= 61866 LenC2= 10093 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.59D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 210 210 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.383997867034 -737.553270947876 -0.169273080842 -737.674281884836 -0.121010936960 -736.641274501250 1.033007383586 -737.769310274721 -1.128035773471 -737.861733358437 -0.092423083715 -737.872947546198 -0.011214187761 -737.873555288669 -0.000607742471 -737.873624833375 -0.000069544706 -737.873793352618 -0.000168519244 -737.873792756018 0.000000596600 -737.873793607921 -0.000000851903 -737.873793706462 -0.000000098541 -737.873793728200 -0.000000021738 -737.873793730235 -0.000000002035 -737.873793730302 -0.000000000066 -737.873793730285 0.000000000016 -737.873793730 17 7.339299799575e+02 -4.133087565768e+03 1.453009795962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861269. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.57D+02 2.94D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 3.32D+01 1.66D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.34D-02 2.32D-02. 134 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.67D-05 3.70D-04. 55 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.38D-09 2.64D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.36D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.584 -0.300 147.895 -1.655 3.489 135.287 268.682 -2.253 245.808 -5.508 19.166 257.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828S Thu Jan 4 18:08:00 2018 -18.79345 -18.75065 -10.01878 -9.94939 -9.90585 -9.89978 -9.89733 -9.89311 -9.89167 -9.89074 -9.89034 -9.88982 -9.88752 -9.88704 -9.87907 -9.87874 -9.87826 -0.99463 -0.91863 -0.76111 -0.72907 -0.71649 -0.68895 -0.67134 -0.65722 -0.62266 -0.60991 -0.56996 -0.54906 -0.54118 -0.51293 -0.50603 -0.49644 -0.48742 -0.43735 -0.43154 -0.42455 -0.40294 -0.39733 -0.39242 -0.38882 -0.38170 -0.37369 -0.37218 -0.36240 -0.35972 -0.35121 -0.33868 -0.33391 -0.33306 -0.32730 -0.31656 -0.31277 -0.30889 -0.30043 -0.29829 -0.29127 -0.28847 -0.28361 -0.27924 -0.27527 -0.27353 -0.26989 -0.26120 -0.25969 -0.23937 -0.21739 -0.03650 0.05518 0.08219 0.09004 0.09130 0.09754 0.10058 0.10225 0.10957 0.11078 0.11943 0.12239 0.13001 0.13318 0.14167 0.14444 0.14955 0.15492 0.15652 0.15682 0.16320 0.16596 0.16649 0.17044 0.17573 0.17760 0.18157 0.18507 0.18708 0.19007 0.19113 0.20015 0.20131 0.20534 0.21032 0.21322 0.22197 0.22843 0.23052 0.23884 0.23928 0.24128 0.24992 0.25275 0.26264 0.27335 0.27776 0.28499 0.29101 0.29416 0.30295 0.30762 0.31399 0.31454 0.32505 0.33009 0.33257 0.34032 0.34231 0.34630 0.35159 0.37420 0.37866 0.38068 0.38220 0.38969 0.40142 0.41236 0.42532 0.43211 0.43601 0.45012 0.46267 0.47021 0.47628 0.48460 0.49344 0.50494 0.50690 0.51295 0.51530 0.51951 0.53086 0.55338 0.56558 0.59797 0.60464 0.64867 0.69670 0.71953 0.73729 0.74621 0.78355 0.78726 0.82535 0.84304 0.85219 0.86973 0.88178 0.88994 0.91370 0.92975 0.94116 0.95129 0.96597 0.98822 0.99119 1.00197 1.00430 1.01584 1.03074 1.04960 1.05737 1.06597 1.07425 1.08516 1.08832 1.09331 1.10141 1.11724 1.13261 1.13915 1.14454 1.15526 1.16049 1.18231 1.18773 1.19809 1.20997 1.22040 1.23623 1.26651 1.27345 1.31485 1.32262 1.36617 1.39202 1.47873 1.50283 1.51655 1.68967 1.80013 22.40938 22.45881 22.52645 22.54011 22.59325 22.61177 22.61570 22.64017 22.64647 22.66666 22.67190 22.67975 22.68032 22.69573 22.71420 41.53691 41.56513 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 O O 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 H H H H H -0.283591 -0.245892 0.027377 -0.473300 -0.477563 0.050938 -0.471698 -0.457977 -0.040779 -0.737485 -0.737104 0.242525 -0.527284 -0.367416 -0.337620 -0.355990 -0.694066 0.186196 0.196147 0.217404 0.217267 0.199143 0.230808 0.208585 0.210440 0.233479 0.202765 0.196170 0.206399 0.210772 0.224591 0.206185 0.210162 0.226255 0.234493 0.243586 0.200951 0.223877 0.184579 0.186570 0.198623 0.196019 0.209084 0.209633 0.216743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.283591 -0.245892 0.213573 -0.059748 -0.061152 0.281746 -0.052672 -0.021733 0.155390 -0.095723 -0.094503 0.242525 -0.049205 0.057412 0.033529 0.038651 -0.058606 0.00000 3.77376805e-01 -3.20586483e-01 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