Gaussian 09 GINC-KIMIK2029 CBGUSER 000215966 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9982.inp" -scrdir="/scratch/" chk=000215966.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 000215966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 4 5 16 8 16 39 6 7 18 11 12 19 9 20 21 10 22 23 9 10 24 25 26 27 28 13 29 30 14 31 32 15 33 34 15 35 36 37 38 17 40 41 42 1.4753 1.4802 1.2778 1.4786 1.3911 1.0215 1.5469 1.5389 1.1148 1.5451 1.5377 1.1147 1.5492 1.1092 1.1068 1.5478 1.1051 1.1089 1.5519 1.5532 1.1048 1.1091 1.1057 1.1053 1.1091 1.5499 1.1081 1.1077 1.5485 1.1059 1.1082 1.5478 1.107 1.1103 1.5481 1.1101 1.1069 1.1072 1.1095 1.5313 1.0996 1.1057 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 16 1 1 1 6 6 7 1 1 1 11 11 12 4 4 4 9 9 20 4 4 4 10 10 22 3 3 3 9 9 10 6 6 6 8 8 25 7 7 7 8 8 27 5 5 5 13 13 29 5 5 5 14 14 31 11 11 11 15 15 33 12 12 12 15 15 35 13 13 13 14 14 37 2 2 3 16 16 16 40 40 41 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 5 16 39 39 6 7 18 7 18 18 11 12 19 12 19 19 9 20 21 20 21 21 10 22 23 22 23 23 9 10 24 10 24 24 8 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 3 17 17 40 41 42 41 42 42 115.2196 122.8788 118.4498 118.6703 111.2537 106.4882 109.9736 111.1976 108.857 109.0329 111.1512 106.7003 109.6805 111.1855 108.9868 109.0946 111.191 108.0217 110.3662 110.868 109.9471 106.319 111.5888 109.2252 108.2204 110.6012 110.702 106.3326 111.1202 111.5317 104.7398 110.2001 109.7224 109.3777 112.1358 109.2786 110.5327 108.1312 109.6141 106.9839 112.4589 110.4185 109.3921 109.3811 108.0612 106.9499 110.9863 107.9485 110.3257 109.8415 110.4586 107.1716 111.2701 109.3632 108.082 110.9379 109.9889 107.0661 111.0918 109.8337 109.5347 110.422 109.2178 106.6331 111.5165 109.396 109.738 109.1111 110.3202 106.6305 111.1289 110.1971 109.1027 110.2159 109.1788 106.9118 122.6765 122.8092 114.5134 108.7363 111.5575 110.8773 108.9531 108.6133 108.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 5 5 5 4 4 4 16 16 16 39 39 39 8 8 39 39 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 9 9 9 24 24 24 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 2 2 2 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 16 16 16 16 16 16 4 4 4 5 5 5 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 6 7 18 11 12 19 9 10 24 9 10 24 2 17 2 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 40 41 42 40 41 42 82.0126 -156.6727 -38.6748 84.7865 -153.8387 -35.8024 -123.1682 113.4415 -4.7633 57.2192 -66.1711 175.6241 0.2584 -179.4164 179.8702 0.1955 173.9063 52.0432 -63.803 55.3856 -66.4775 177.6762 -64.7516 173.3852 57.539 -176.2162 61.1852 -54.1768 -54.8657 -177.4643 67.1736 65.1672 -57.4314 -172.7934 175.0672 54.6438 -62.1598 56.3548 -64.0685 179.1279 -63.9355 175.6411 58.8375 -177.1451 59.9479 -56.2821 -55.792 -178.699 65.071 64.4346 -58.4724 -174.7024 -55.6859 64.195 -178.3242 64.5065 -175.6126 -58.1318 -178.2188 -58.3379 59.1429 54.6664 177.1491 -65.4105 176.4736 -61.0438 56.3967 -65.9316 56.5511 173.9915 -69.893 169.5591 53.2642 54.2565 -66.2915 177.4137 174.752 54.2041 -62.0908 70.2203 -52.8456 -168.9356 -53.6912 -176.7571 67.1529 -174.3937 62.5403 -53.5497 -56.0014 -178.46 64.7419 63.2932 -59.1654 -175.9635 -178.6976 58.8438 -57.9543 55.0386 -65.7523 177.5885 177.0369 56.246 -60.4133 -64.6985 174.5107 57.8514 55.1457 177.6185 -65.2891 177.2631 -60.2641 56.8282 -65.7842 56.6886 173.781 -54.6634 -177.1253 65.7264 66.2939 -56.168 -173.3163 -176.8786 60.6594 -56.4888 6.1315 126.3148 -113.2151 -174.1942 -54.0109 66.4592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 10122 LenP2D= 32280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.39D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00189 0.00408 0.00420 0.00422 0.00436 0.00474 0.00528 0.00565 0.00960 0.01149 0.01733 0.01782 0.01807 0.01872 0.02000 0.03497 0.03588 0.03633 0.03856 0.03893 0.04005 0.04279 0.04317 0.04469 0.04644 0.04722 0.04734 0.04750 0.04776 0.04824 0.05386 0.05420 0.05460 0.05491 0.05599 0.05884 0.05949 0.06124 0.06320 0.06706 0.07122 0.07439 0.07642 0.07903 0.07987 0.08003 0.08019 0.08041 0.08087 0.08123 0.08146 0.08290 0.08357 0.08400 0.08937 0.09527 0.11989 0.12023 0.12068 0.13624 0.14449 0.15043 0.15490 0.15826 0.15967 0.16086 0.16392 0.16571 0.18757 0.19103 0.20798 0.20944 0.21607 0.25350 0.25823 0.26067 0.26375 0.26753 0.26797 0.26970 0.27180 0.27403 0.27748 0.27838 0.28091 0.28252 0.28686 0.30395 0.31661 0.32149 0.32451 0.32570 0.32592 0.32649 0.32691 0.32703 0.32708 0.32733 0.32782 0.32796 0.32881 0.32897 0.32920 0.32933 0.32959 0.33008 0.33055 0.33088 0.33106 0.33169 0.33260 0.33370 0.34274 0.34943 0.35179 0.43812 0.46358 0.50400 0.77903 RFO step: Lambda=-1.20503716D-09. 1 2 0.00010505 0.00000001 0.00000001 0.00000000 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 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 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 D129 D130 2.78869 2.79668 2.40152 2.79964 2.61576 1.92940 2.92176 2.90775 2.10690 2.92067 2.90641 2.10582 2.92306 2.09331 2.09127 2.92937 2.08835 2.09710 2.93628 2.92503 2.08974 2.09659 2.08687 2.09164 2.09336 2.92842 2.09423 2.09297 2.92636 2.08949 2.09432 2.92489 2.09179 2.09809 2.92539 2.09775 2.09164 2.09236 2.09677 2.88732 2.08589 2.08668 2.08570 2.01100 2.13025 2.06819 2.08453 1.95136 1.85212 1.91941 1.93703 1.90122 1.90193 1.94398 1.86117 1.91370 1.93985 1.90296 1.90149 1.93716 1.88949 1.92917 1.92086 1.91897 1.86668 1.94700 1.90945 1.88191 1.92556 1.94400 1.85296 1.94644 1.91970 1.85328 1.92965 1.88931 1.92381 1.95218 1.91776 1.93645 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2.78869 2.79668 2.40153 2.79964 2.61575 1.92941 2.92176 2.90775 2.10689 2.92067 2.90642 2.10583 2.92306 2.09331 2.09127 2.92938 2.08835 2.09709 2.93629 2.92505 2.08973 2.09659 2.08687 2.09164 2.09336 2.92842 2.09423 2.09296 2.92636 2.08949 2.09432 2.92489 2.09179 2.09809 2.92539 2.09775 2.09164 2.09236 2.09677 2.88732 2.08589 2.08669 2.08570 2.01103 2.13028 2.06816 2.08454 1.95135 1.85211 1.91943 1.93703 1.90122 1.90192 1.94402 1.86114 1.91370 1.93984 1.90296 1.90147 1.93717 1.88949 1.92916 1.92088 1.91896 1.86667 1.94700 1.90944 1.88192 1.92556 1.94399 1.85296 1.94646 1.91969 1.85326 1.92966 1.88933 1.92380 1.95219 1.91775 1.93645 1.88657 1.90182 1.86639 1.96721 1.92631 1.90295 1.92030 1.88063 1.86283 1.93626 1.88461 1.92727 1.91682 1.92621 1.87106 1.94013 1.90854 1.88773 1.93645 1.91951 1.86949 1.93797 1.91762 1.91113 1.92802 1.90553 1.86194 1.94651 1.90904 1.91535 1.90387 1.92574 1.86128 1.93870 1.92397 1.90408 1.92325 1.90598 1.86626 2.12895 2.13274 2.02148 1.90410 1.98508 1.90199 1.89972 1.86989 1.89966 1.38739 -2.78155 -0.72700 1.42992 -2.73408 -0.67798 -1.40561 2.73013 0.64881 1.71378 -0.43365 -2.51497 -0.00190 -3.13754 -3.12109 0.02645 3.05101 0.94104 -1.09814 0.98674 -1.12323 3.12077 -1.10726 3.06595 1.02677 -3.08459 1.06316 -0.94477 -0.96116 -3.09659 1.17866 1.13243 -1.00300 -3.01094 3.05927 0.95796 -1.08260 0.98658 -1.11474 3.12790 -1.10974 3.07214 1.03158 -3.09781 1.04138 -0.98884 -0.97597 -3.11997 1.13300 1.12123 -1.02277 -3.05299 -0.98485 1.11046 -3.11248 1.10650 -3.08137 -1.02113 -3.12481 -1.02949 1.03075 0.94026 3.09509 -1.14725 3.06641 -1.06194 0.97890 -1.16356 0.99127 3.03211 -1.19822 2.97149 0.94918 0.94352 -1.16995 3.09092 3.05240 0.93892 -1.08339 1.23652 -0.92165 -2.94629 -0.92075 -3.07892 1.17963 -3.00899 1.11603 -0.90861 -0.97981 -3.11793 1.12569 1.10227 -1.03585 -3.07541 -3.12175 1.02331 -1.01625 0.96280 -1.14473 3.10223 3.09065 0.98312 -1.05311 -1.12737 3.04829 1.01206 0.96433 3.10127 -1.13759 3.09642 -1.04982 0.99450 -1.14448 0.99246 3.03678 -0.95637 -3.09372 1.14443 1.15418 -0.98318 -3.02821 -3.08982 1.05601 -0.98903 1.02887 -3.13002 -1.00733 -2.11869 0.00561 2.12830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000756 0.000105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.508755e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 4 5 16 8 16 39 6 7 18 11 12 19 9 20 21 10 22 23 9 10 24 25 26 27 28 13 29 30 14 31 32 15 33 34 15 35 36 37 38 17 40 41 42 1.4757 1.4799 1.2708 1.4815 1.3842 1.021 1.5461 1.5387 1.1149 1.5456 1.538 1.1144 1.5468 1.1077 1.1067 1.5502 1.1051 1.1097 1.5538 1.5479 1.1058 1.1095 1.1043 1.1068 1.1078 1.5497 1.1082 1.1076 1.5486 1.1057 1.1083 1.5478 1.1069 1.1103 1.548 1.1101 1.1068 1.1072 1.1096 1.5279 1.1038 1.1042 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 16 1 1 1 6 6 7 1 1 1 11 11 12 4 4 4 9 9 20 4 4 4 10 10 22 3 3 3 9 9 10 6 6 6 8 8 25 7 7 7 8 8 27 5 5 5 13 13 29 5 5 5 14 14 31 11 11 11 15 15 33 12 12 12 15 15 35 13 13 13 14 14 37 2 2 3 16 16 16 40 40 41 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 5 16 39 39 6 7 18 7 18 18 11 12 19 12 19 19 9 20 21 20 21 21 10 22 23 22 23 23 9 10 24 10 24 24 8 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 3 17 17 40 41 42 41 42 42 115.2217 122.0544 118.4987 119.4349 111.8046 106.1185 109.974 110.9835 108.9318 108.9724 111.3819 106.637 109.6467 111.145 109.0314 108.9473 110.9913 108.26 110.5331 110.0574 109.9487 106.9528 111.5546 109.4035 107.8258 110.3263 111.3829 106.167 111.5231 109.9904 106.1851 110.5607 108.2497 110.226 111.8515 109.8796 110.9506 108.0933 108.9655 106.9361 112.7125 110.3697 109.0314 110.0247 107.7526 106.7322 110.9398 107.9801 110.4235 109.8261 110.3646 107.2034 111.1617 109.3518 108.1591 110.9503 109.9794 107.1137 111.0377 109.8715 109.4997 110.4672 109.1787 106.6815 111.5268 109.3799 109.7412 109.0836 110.3367 106.6435 111.0795 110.235 109.0955 110.1944 109.2045 106.929 121.9794 122.1966 115.8231 109.0971 113.7373 108.9755 108.8457 107.1355 108.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 5 5 5 4 4 4 16 16 16 39 39 39 8 8 39 39 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 9 9 9 24 24 24 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 2 2 2 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 16 16 16 16 16 4 4 4 5 5 5 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 6 7 18 11 12 19 9 10 24 9 10 24 2 17 2 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 40 41 42 40 41 79.4923 -159.3705 -41.6533 81.9307 -156.6488 -38.8407 -80.5295 156.4325 37.1801 98.2003 -24.8377 -144.0901 -0.1087 -179.7679 -178.8269 1.5138 174.8105 53.9189 -62.9181 56.5361 -64.3555 178.8075 -63.4419 175.6664 58.8295 -176.735 60.9137 -54.1328 -55.0709 -177.4221 67.5313 64.883 -57.4682 -172.5148 175.2833 54.8867 -62.0274 56.5261 -63.8705 179.2154 -63.5852 176.0182 59.1041 -177.4886 59.6691 -56.654 -55.9177 -178.76 64.917 64.2434 -58.5989 -174.9219 -56.4286 63.6252 -178.3316 63.3968 -176.5494 -58.5062 -179.039 -58.9853 59.058 53.8753 177.3372 -65.7306 175.6947 -60.8434 56.0888 -66.6648 56.7972 173.7293 -68.6506 170.2553 54.3853 54.0614 -67.0327 177.0974 174.891 53.7969 -62.073 70.8435 -52.8098 -168.8134 -52.7577 -176.411 67.5854 -172.404 63.9427 -52.0609 -56.1391 -178.6442 64.4975 63.1557 -59.3495 -176.2077 -178.8625 58.6324 -58.2259 55.1634 -65.5889 177.7436 177.0806 56.3284 -60.3392 -64.5942 174.6535 57.986 55.2524 177.6904 -65.1787 177.4118 -60.1502 56.9807 -65.5737 56.8643 173.9952 -54.7958 -177.2573 65.5707 66.1296 -56.3319 -173.5039 -177.0339 60.5046 -56.6673 58.9635 -179.3228 -57.7006 -121.3781 0.3357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994851 0.000000 4.749992 2.342548 0.000000 1.475263 5.814656 3.726808 0.000000 1.480226 8.196481 5.991218 2.495674 0.000000 2.494777 5.177221 3.117857 1.546928 3.232136 0.000000 2.415260 5.093035 3.134756 1.538944 3.750410 2.546162 0.000000 4.336418 2.888466 1.478560 3.010318 5.441721 2.572961 2.577723 0.000000 3.860689 4.042260 2.499615 2.554509 4.634489 1.549187 2.980627 1.551888 0.000000 3.810739 3.923310 2.506815 2.552803 5.013584 2.979829 1.547778 1.553164 2.546616 0.000000 2.495756 9.058126 6.972702 3.258451 1.545073 4.340804 4.289490 6.211563 5.520525 5.487638 0.000000 2.421518 9.132119 6.830095 3.739689 1.537698 4.238782 4.831920 6.550415 5.760900 6.211412 2.543419 0.000000 3.862599 10.417052 8.338913 4.645635 2.550416 5.491586 5.802697 7.553211 6.676467 6.942673 1.549870 2.983998 0.000000 3.814989 10.487131 8.224124 4.999555 2.547578 5.417848 6.216784 7.840643 6.884988 7.532758 2.980671 1.548549 2.553414 0.000000 4.321832 11.180018 8.971931 5.427374 2.985565 6.147619 6.566014 8.398830 7.512385 7.863965 2.554301 2.559916 1.547830 1.548107 0.000000 6.126741 1.277819 1.391134 5.108766 7.377991 4.445931 4.405527 2.520833 3.621011 3.557601 8.358080 8.174575 9.727433 9.574332 10.356128 0.000000 6.769075 2.469473 2.459259 6.009587 8.055508 5.319353 5.295775 3.866168 4.804191 4.762635 9.164431 8.609602 10.525640 10.048213 10.966500 1.531327 0.000000 2.131355 6.297423 4.444006 1.114778 2.623791 2.179551 2.174861 3.412101 2.826054 2.831717 2.927222 4.100389 4.231849 5.121222 5.286863 5.777262 6.841247 0.000000 2.131909 8.027813 5.915552 2.604235 1.114716 2.877737 4.087442 5.273935 4.197292 5.108002 2.179576 2.174526 2.816055 2.819917 3.384474 7.280671 8.037368 2.574542 0.000000 2.664402 5.077785 2.853710 2.164513 3.565860 1.109236 2.819383 2.873035 2.203325 3.396197 4.872609 4.218805 6.027976 5.516685 6.444764 4.132133 4.713091 3.082305 3.371621 0.000000 2.791613 6.049931 4.104773 2.193130 2.998111 1.106835 3.507661 3.527970 2.189751 3.985826 4.162019 3.941067 5.052279 4.880476 5.670476 5.366699 6.200979 2.503956 2.301445 1.773539 0.000000 2.656433 5.933889 4.131749 2.170185 3.879463 3.498347 1.105129 3.534848 3.978394 2.195596 4.052897 4.959527 5.597843 6.286501 6.406488 5.316938 6.175460 2.480328 4.421543 3.818746 4.339048 0.000000 2.583883 4.999163 2.884367 2.159878 4.054710 2.826465 1.108865 2.887638 3.411593 2.199690 4.819998 4.830943 6.318028 6.326229 6.853913 4.097843 4.695368 3.079161 4.482945 2.646711 3.830284 1.772036 0.000000 5.377834 2.357198 2.058627 3.990438 6.418427 3.522133 3.522027 1.104799 2.187719 2.184393 7.093056 7.589781 8.399654 8.830725 9.337085 2.518544 4.032899 4.200174 6.177060 3.889313 4.354644 4.356362 3.898877 0.000000 4.208405 4.635170 3.431690 2.825786 4.764399 2.182800 3.379191 2.170179 1.109088 2.814477 5.399387 6.060303 6.463400 7.035318 7.480105 4.455215 5.762776 2.642198 4.230455 3.110056 2.508524 4.194292 4.078161 2.462213 0.000000 4.678372 3.921439 2.701782 3.516938 5.351499 2.196371 3.988281 2.186970 1.105668 3.505856 6.368204 6.333809 7.413205 7.392675 8.159896 3.547476 4.625612 3.833457 4.783273 2.540067 2.531177 5.029208 4.245711 2.534434 1.780162 0.000000 4.602964 3.705350 2.703902 3.511403 5.902539 3.980277 2.193415 2.184827 3.503124 1.105326 6.318695 7.017650 7.818962 8.397554 8.704536 3.428191 4.541537 3.840900 6.107980 4.217188 5.029577 2.549198 2.524265 2.529709 3.820534 4.342773 0.000000 4.175395 4.519605 3.435438 2.838667 5.160800 3.395458 2.183051 2.170389 2.821253 1.109111 5.380252 6.518238 6.762325 7.705366 7.859870 4.396553 5.722552 2.664488 5.177146 4.079717 4.224319 2.505838 3.107390 2.452770 2.635014 3.824292 1.779515 0.000000 2.681879 9.327255 7.218592 3.629833 2.161115 4.905187 4.322837 6.558847 6.096044 5.644282 1.108125 2.794592 2.189956 3.369983 2.825640 8.582692 9.308191 3.457761 3.081781 5.305042 4.919054 3.859898 4.743650 7.472089 6.065358 7.006759 6.326740 5.610621 0.000000 2.777831 8.624979 6.702259 3.023220 2.191596 4.179338 3.982940 5.750239 5.104965 4.955447 1.107657 3.505792 2.197521 3.992414 3.518437 8.060000 9.019910 2.351896 2.512445 4.910944 4.077017 3.707743 4.734282 6.521963 4.803140 6.021325 5.805461 4.654099 1.783143 0.000000 2.654192 8.747643 6.437068 3.848100 2.171431 3.982464 4.923523 6.349307 5.526713 6.237759 3.497772 1.105881 3.986933 2.201119 3.524199 7.722907 8.024779 4.417572 2.489416 3.724070 3.666591 5.258192 4.747376 7.404674 5.986856 5.945014 7.037294 6.683053 3.795675 4.339673 0.000000 2.604634 9.388328 7.066020 4.068039 2.156500 4.804626 4.862316 6.876408 6.309805 6.353930 2.803511 1.108217 3.391668 2.190760 2.846526 8.387814 8.737741 4.507953 3.078209 4.688512 4.723225 4.812290 4.743794 7.944028 6.664511 6.965556 7.027903 6.721838 2.597594 3.806314 1.780578 0.000000 4.673628 11.098988 9.091951 5.366091 3.509041 6.348125 6.384227 8.218807 7.428211 7.468549 2.189021 3.988866 1.107005 3.516389 2.194767 10.471950 11.331144 4.819872 3.822952 6.951073 5.973758 6.022117 6.979561 9.010038 7.113774 8.227293 8.290262 7.172376 2.521004 2.528123 5.034897 4.218252 0.000000 4.211974 10.354606 8.355947 4.763014 2.830352 5.358663 6.081959 7.497650 6.445623 7.067199 2.187622 3.398429 1.110306 2.837250 2.181726 9.726562 10.588418 4.248113 2.639916 5.987944 4.739309 6.031807 6.662684 8.278632 6.136698 7.082073 8.030585 6.822127 3.103993 2.519480 4.222894 4.075367 1.778170 0.000000 4.174888 10.437743 8.245443 5.133301 2.836057 5.289129 6.504678 7.809634 6.680585 7.682433 3.406624 2.184539 2.839981 1.110133 2.180453 9.575655 10.100572 5.180549 2.653599 5.457406 4.556578 6.712121 6.679498 8.744682 6.771901 7.068895 8.628977 7.807128 4.066410 4.245208 2.511705 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3.102116 3.846964 2.666993 0.000000 4.602327 10.531141 8.917785 5.892087 3.502491 6.267888 7.006636 8.681359 7.772416 8.389742 3.979983 2.186563 3.514790 1.106849 2.193752 9.866962 10.311204 6.139917 3.821893 6.238988 5.762082 7.069417 6.958773 9.696794 8.016912 8.240825 9.198275 8.648717 4.185093 5.034412 2.541459 2.512921 4.361554 3.845763 1.777984 0.000000 5.380212 11.494886 9.936741 6.414780 3.987030 7.021384 7.625633 9.331987 8.337381 8.872938 3.515594 3.519656 2.192503 2.192214 1.107227 10.993113 11.722330 6.209580 4.199677 7.376187 6.420495 7.498443 7.928289 10.223936 8.240993 8.927378 9.751170 8.813423 3.838475 4.362084 4.367075 3.858225 2.540571 2.501434 2.496095 2.540462 0.000000 4.507499 11.063803 9.247253 5.721151 3.401124 6.616344 6.673529 8.726234 7.986354 8.051223 2.829227 2.842745 2.179548 2.181194 1.109565 10.411696 11.060540 5.639094 4.068939 6.882995 6.280796 6.377708 6.893438 9.678592 7.993565 8.714791 8.799036 8.072191 2.646898 3.835085 3.855302 2.679717 2.503965 3.092562 3.092389 2.501870 1.781167 0.000000 4.384440 3.227668 1.020997 3.603668 5.721917 3.258789 2.814420 2.163503 3.116019 2.605987 6.730414 6.441191 8.133501 7.898080 8.666157 2.085065 2.597560 4.473981 5.793667 2.753733 4.297104 3.731924 2.249754 2.942942 4.076460 3.462069 2.658631 3.682610 6.869619 6.564445 6.038826 6.568317 8.894891 8.250298 8.017814 8.522478 9.689089 8.859358 0.000000 7.011985 2.770021 3.194342 6.345714 8.071412 5.299724 6.033034 4.508131 4.923117 5.671203 9.355331 8.516308 10.542085 9.808795 10.896057 2.157877 1.103808 7.200321 7.835397 4.545135 5.929799 7.037762 5.447460 4.763915 5.940059 4.409110 5.749272 6.590793 9.686130 9.283761 7.771717 8.849176 11.453911 10.436579 9.670814 10.279902 11.799621 11.259568 3.362651 0.000000 6.266082 3.372265 2.586074 5.698573 7.527461 5.051990 5.035521 4.067416 4.864096 4.806749 8.717523 7.959415 10.041372 9.392017 10.379838 2.216326 1.104224 6.633280 7.534790 4.258841 5.909657 5.900753 4.282606 4.509139 5.904831 4.749783 4.658872 5.850956 8.857494 8.673454 7.314628 8.083879 10.890933 10.119154 9.455252 9.849389 11.369887 10.580059 2.264857 1.795866 0.000000 7.644566 2.760441 3.196449 6.826145 8.872488 6.041057 6.144751 4.507220 5.410964 5.487835 9.995513 9.465689 11.318217 10.856562 11.800077 2.156234 1.103707 7.608942 8.752089 5.439178 6.863560 7.030371 5.608285 4.514410 6.323607 5.091029 5.245146 6.384252 10.215667 9.802825 8.849089 9.674162 12.134495 11.295853 10.822149 11.389518 12.769441 12.071912 3.379735 1.776078 1.795759 0.000000 1.1687848 0.1640155 0.1575356 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= 211 212 212 212 212 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 10177 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.46D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.286575086514 -752.273288953760 0.013286132755 -752.546044356684 -0.272755402924 -752.301380977800 0.244663378884 -752.671141544821 -0.369760567022 -752.711036709446 -0.039895164625 -752.712358804799 -0.001322095353 -752.712535115693 -0.000176310894 -752.712557972627 -0.000022856934 -752.712608333695 -0.000050361068 -752.712607562176 0.000000771519 -752.712608991558 -0.000001429382 -752.712608977353 0.000000014205 -752.712609094883 -0.000000117530 -752.712609097518 -0.000000002635 -752.712609097630 -0.000000000112 -752.712609097607 0.000000000023 -752.712609098 17 7.487681588323e+02 -4.252135795735e+03 1.500923109581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60502959e+00 4.46564873e-01 2.28256497e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000070192 0.000184049 -0.000098301 -0.007253636 0.006601491 0.004698119 0.002796464 -0.000373567 -0.000638741 -0.000074062 -0.000119783 0.000073946 -0.000024259 -0.000085382 0.000015883 -0.000013506 -0.000001018 0.000002426 -0.000023368 -0.000010461 -0.000001731 0.000060511 -0.000122523 -0.000047465 0.000017204 0.000016763 -0.000038240 -0.000027872 0.000001585 0.000035721 0.000017489 -0.000007559 -0.000030917 -0.000012862 -0.000009706 0.000031807 -0.000007343 0.000010771 -0.000000357 0.000003223 0.000018800 -0.000007758 -0.000007593 0.000016760 -0.000004497 0.004064402 -0.005576792 -0.003754030 0.000197443 -0.000695890 -0.000414517 0.000018967 0.000001501 -0.000006697 -0.000004964 0.000069349 0.000003189 0.000007617 0.000007041 0.000008110 0.000013311 0.000003575 0.000007707 -0.000002067 0.000015272 0.000006503 0.000000825 0.000007865 0.000005619 0.000060328 -0.000026239 0.000034197 0.000016027 -0.000001061 0.000023746 0.000003349 -0.000022868 -0.000002253 -0.000009845 -0.000009493 -0.000004257 0.000009089 0.000015376 0.000000641 -0.000007787 0.000022169 0.000000165 -0.000015674 0.000000468 0.000005625 0.000008443 0.000010320 -0.000001567 0.000001289 0.000009870 -0.000004778 -0.000004720 0.000015810 -0.000015026 0.000003850 0.000025322 -0.000000493 0.000010038 0.000009648 -0.000004863 0.000008180 0.000018829 -0.000012110 -0.000001696 0.000019182 0.000004117 0.000009837 0.000021202 -0.000003022 0.000096157 0.000099834 0.000175953 0.000003153 0.000022752 -0.000046365 -0.000072976 -0.000066770 -0.000013593 0.000066841 -0.000116490 0.000018105 0.007253636 0.001225563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.713972197521 -752.713997249721 -0.000025052200 -752.713997262057 -0.000000012337 -752.713997310360 -0.000000048302 -752.713997382642 -0.000000072282 -752.713997385289 -0.000000002647 -752.713997385359 -0.000000000070 -752.713997385358 0.000000000001 -752.713997385 8 7.488019400487e+02 -4.265862158273e+03 1.507817650193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85934 0.93847 0.95211 0.98085 1.27273 1.15508 0.20749 0.43122 0.38314 1.13251 0.85922 0.97091 0.86266 1.16673 1.17969 1.03279 0.40309 0.41294 0.26134 1.15920 0.83112 0.82751 0.71026 1.04140 1.04318 1.01814 0.27458 0.27065 0.22396 1.17446 0.81402 0.74260 0.53586 0.79579 0.86983 0.87031 -0.00693 0.07786 0.04619 1.17447 0.81402 0.74339 0.53844 0.76074 0.89952 0.87357 -0.01443 0.02809 0.11078 1.17428 0.81420 0.72374 0.62552 0.87725 0.88993 0.89878 0.12457 0.15130 0.16555 1.17428 0.81416 0.72303 0.63660 0.86896 0.91101 0.88502 0.11356 0.22665 0.14804 1.17437 0.81415 0.73030 0.59777 0.90149 0.81114 0.87130 0.07820 0.03453 0.02652 1.17429 0.81419 0.72227 0.64578 0.86570 0.90915 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0.29579 0.49701 0.20154 0.50434 0.24469 0.51091 0.28038 0.50420 0.24329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.312804 -0.281874 -0.400015 0.080015 0.071426 -0.445106 -0.501313 -0.039791 -0.431466 -0.464473 -0.426377 -0.463893 -0.393255 -0.393243 -0.387090 0.246954 -0.778731 0.172496 0.165246 0.215061 0.200206 0.227275 0.198303 0.263177 0.195616 0.248655 0.220860 0.205957 0.204933 0.193363 0.213842 0.204524 0.201486 0.190656 0.191447 0.203130 0.200032 0.191133 0.301447 0.250964 0.208711 0.252516 0.00000 -1.13041021e+00 -1.50476556e-01 7.27124066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8732 -0.3825 1.8482 3.4376 -118.2967 -99.9797 -108.5578 2.0148 17.9483 2.0707 -9.3520 8.9650 0.3869 2.0148 17.9483 2.0707 -97.1110 -13.9667 27.1328 25.1204 8.8479 89.2325 -9.3528 -7.7081 6.7618 11.5650 -8396.6764 -914.8974 -558.1809 -45.2251 490.0323 -78.5120 4.8691 123.4142 7.1487 -1399.2331 -1517.1212 -246.6594 54.3861 21.9838 -47.5039 0 -752.7139974 6.011E-9 4.678E-6 -6.9529489,6.6652759,0.287673,1.4979329,13.3441556,1.5394829 C01 [X(C14H25N1O2)] -1.1304102 -0.1504766 0.7271241 @ 0.000000596 0.000009243 -0.000000368 0.000001083 -0.000010214 -0.000014106 0.000009223 -0.000002404 -0.000006698 -0.000000824 -0.000000759 0.000000321 0.000001310 -0.000001611 0.000005388 -0.000000542 -0.000003479 -0.000001379 -0.000002284 0.000000028 0.000000738 -0.000004649 -0.000006198 -0.000006902 -0.000002284 -0.000002366 -0.000003968 0.000001013 -0.000002684 0.000002062 -0.000005388 0.000004731 0.000002728 0.000004580 0.000003499 0.000003617 -0.000001660 0.000002291 0.000006459 0.000002611 0.000006896 0.000002219 0.000000962 0.000006558 0.000006035 -0.000000947 -0.000007530 0.000000667 0.000005006 -0.000005118 -0.000013126 0.000000984 0.000001030 0.000003142 -0.000001944 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AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000215966 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23191.inp" -scrdir="/scratch/" chk=000215966-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 000215966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000088 0.066166 0.026717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.222507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.5285441775 220 508 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677877 0.000000 4.746141 2.322560 0.000000 1.475711 5.527419 3.714825 0.000000 1.479940 7.676677 5.970299 2.495840 0.000000 2.502645 4.489451 3.108900 1.546128 3.215287 0.000000 2.409599 5.242837 3.116757 1.538714 3.755117 2.542051 0.000000 4.338888 2.849065 1.481505 3.006388 5.431607 2.568296 2.579095 0.000000 3.862379 3.365720 2.509637 2.548846 4.614131 1.546820 2.981719 1.553814 0.000000 3.809164 4.294429 2.481658 2.554065 5.019474 2.977401 1.550156 1.547861 2.549421 0.000000 2.499356 8.672825 6.940242 3.233427 1.545551 4.282544 4.305824 6.170894 5.444168 5.484613 0.000000 2.420549 8.580062 6.837837 3.750231 1.538008 4.270699 4.822595 6.566615 5.787037 6.213968 2.543453 0.000000 3.864359 9.880127 8.297365 4.626350 2.549917 5.429723 5.819170 7.508967 6.595326 6.943722 1.549652 2.984436 0.000000 3.813401 9.806223 8.216385 5.005442 2.546194 5.427151 6.213226 7.843881 6.889670 7.537656 2.979435 1.548561 2.552572 0.000000 4.322939 10.607891 8.953332 5.418043 2.984937 6.123452 6.571140 8.378350 7.473123 7.863238 2.553257 2.560033 1.547786 1.548048 0.000000 5.953781 1.270830 1.384200 4.948938 7.088245 4.055530 4.493024 2.507503 3.266574 3.762596 8.147948 7.878673 9.432376 9.206094 10.050816 0.000000 6.674896 2.453300 2.468400 5.921790 7.861384 5.072326 5.377466 3.868460 4.601561 4.898294 9.041693 8.414005 10.328575 9.787079 10.765770 1.527904 0.000000 2.131861 6.026482 4.425602 1.114924 2.642009 2.179936 2.173979 3.396851 2.810194 2.829165 2.886518 4.121037 4.212524 5.144143 5.278293 5.630024 6.757984 0.000000 2.130956 7.300737 5.873903 2.620800 1.114353 2.844926 4.102690 5.263351 4.175422 5.131864 2.180307 2.172613 2.813014 2.814177 3.380288 6.863852 7.725117 2.649243 0.000000 2.691917 4.316629 2.816065 2.165839 3.567488 1.107732 2.799415 2.844985 2.189755 3.366710 4.852177 4.276720 5.999260 5.548553 6.455290 3.662505 4.397641 3.084806 3.330399 0.000000 2.796576 5.150159 4.096161 2.194419 2.972225 1.106653 3.505978 3.525001 2.187553 3.989767 4.077535 3.980534 4.961376 4.890856 5.631038 4.872352 5.866254 2.515256 2.253303 1.779506 0.000000 2.649788 6.250338 4.110560 2.172266 3.899712 3.496577 1.105107 3.531702 3.976529 2.194170 4.104365 4.942316 5.651931 6.287166 6.428493 5.494566 6.325179 2.482223 4.464281 3.805683 4.341468 0.000000 2.570294 5.169235 2.882621 2.155134 4.040578 2.819477 1.109735 2.907302 3.422282 2.211088 4.838012 4.802677 6.327645 6.300400 6.851388 4.208522 4.804509 3.075420 4.457525 2.621985 3.818391 1.770795 0.000000 5.374769 2.538060 2.081123 3.980138 6.399188 3.506786 3.529498 1.105842 2.171038 2.191417 7.034254 7.599718 8.334815 8.824930 9.300169 2.625132 4.096166 4.172913 6.159869 3.855944 4.337392 4.359711 3.929623 0.000000 4.208990 4.060725 3.440857 2.823904 4.750603 2.188767 3.385261 2.171641 1.109467 2.825432 5.308684 6.088472 6.373535 7.046537 7.434333 4.174740 5.595322 2.628195 4.240594 3.105980 2.519891 4.196024 4.091473 2.438314 0.000000 4.687613 2.814358 2.710524 3.514444 5.332605 2.198580 3.986341 2.179270 1.104326 3.499701 6.287687 6.376231 7.321639 7.407278 8.122439 2.983518 4.289440 3.822012 4.749363 2.532771 2.534054 5.025230 4.253515 2.503893 1.778842 0.000000 4.600659 4.493985 2.681537 3.513560 5.910281 3.979204 2.196028 2.189589 3.511631 1.106846 6.333500 7.012442 7.836849 8.398331 8.711319 3.868146 4.829399 3.839228 6.130298 4.186351 5.033513 2.545971 2.538880 2.557835 3.835470 4.341200 0.000000 4.167346 4.877747 3.413998 2.836672 5.169535 3.396323 2.179456 2.160702 2.823195 1.107761 5.362921 6.520230 6.757862 7.714533 7.851975 4.580637 5.844654 2.658686 5.226519 4.056817 4.236327 2.495568 3.111203 2.446876 2.646794 3.819840 1.777145 0.000000 2.688948 9.127007 7.208749 3.600386 2.162018 4.865467 4.334534 6.525936 6.031282 5.631117 1.108220 2.793298 2.189637 3.367595 2.823070 8.488342 9.293515 3.385638 3.082767 5.315802 4.857071 3.891773 4.778854 7.419920 5.971742 6.946391 6.333542 5.562781 0.000000 2.782693 8.284587 6.650853 2.988979 2.193186 4.088047 4.012772 5.687966 4.989884 4.955576 1.107550 3.506677 2.196048 3.991402 3.516816 7.867327 8.904744 2.292800 2.516562 4.857133 3.951515 3.795445 4.765056 6.437927 4.667911 5.893915 5.832705 4.640956 1.783498 0.000000 2.650495 8.104540 6.455689 3.873598 2.171431 4.050802 4.906891 6.387885 5.595368 6.245913 3.497754 1.105711 3.987037 2.201160 3.524228 7.371885 7.772738 4.464257 2.487820 3.807833 3.760398 5.224590 4.696308 7.442853 6.065422 6.038194 7.027517 6.700593 3.794522 4.340937 0.000000 2.607838 9.025561 7.096267 4.072019 2.157816 4.846505 4.848180 6.898018 6.339614 6.346968 2.803203 1.108265 3.391739 2.190683 2.845700 8.212806 8.658645 4.498712 3.077661 4.775574 4.768255 4.774588 4.731125 7.957908 6.680288 7.019197 7.014562 6.697427 2.595737 3.806584 1.781026 0.000000 4.677276 10.648747 9.046465 5.338441 3.509088 6.272156 6.405527 8.160856 7.323224 7.465028 2.189258 3.989959 1.106929 3.516106 2.195246 10.226542 11.178581 4.777016 3.820277 6.915868 5.863568 6.088329 7.004158 8.925968 6.988111 8.108422 8.311478 7.153560 2.522344 2.525627 5.035529 4.219435 0.000000 4.209406 9.656767 8.293580 4.747786 2.826999 5.280791 6.100703 7.446174 6.354099 7.076035 2.186946 3.396274 1.110264 2.833867 2.181147 9.333172 10.297445 4.257744 2.633541 5.928822 4.627637 6.097314 6.659311 8.207606 6.051676 6.969210 8.054565 6.843252 3.103520 2.518963 4.220101 4.073318 1.778634 0.000000 4.169870 9.587811 8.219065 5.143384 2.832632 5.288335 6.503205 7.808432 6.682340 7.694120 3.403749 2.184301 2.837157 1.110080 2.180005 9.104245 9.739305 5.227433 2.645055 5.461519 4.558810 6.724008 6.641668 8.736174 6.795928 7.073044 8.634724 7.837901 4.062947 4.242555 2.512060 3.102116 3.846964 2.666993 0.000000 4.602327 10.531142 8.917785 5.892086 3.502491 6.267888 7.006637 8.681359 7.772417 8.389743 3.979983 2.186563 3.514790 1.106850 2.193752 9.866963 10.311205 6.139917 3.821893 6.238988 5.762083 7.069418 6.958772 9.696794 8.016912 8.240825 9.198275 8.648717 4.185093 5.034412 2.541459 2.512921 4.361555 3.845763 1.777985 0.000000 5.380212 11.494886 9.936741 6.414780 3.987030 7.021383 7.625633 9.331987 8.337381 8.872938 3.515594 3.519656 2.192502 2.192214 1.107227 10.993114 11.722330 6.209580 4.199677 7.376187 6.420495 7.498443 7.928289 10.223935 8.240992 8.927378 9.751169 8.813423 3.838474 4.362084 4.367075 3.858224 2.540570 2.501434 2.496095 2.540463 0.000000 4.507500 11.063803 9.247254 5.721151 3.401124 6.616344 6.673529 8.726234 7.986354 8.051224 2.829227 2.842745 2.179548 2.181194 1.109565 10.411697 11.060541 5.639095 4.068939 6.882995 6.280796 6.377709 6.893438 9.678592 7.993565 8.714791 8.799036 8.072191 2.646899 3.835085 3.855302 2.679717 2.503965 3.092562 3.092389 2.501870 1.781167 0.000000 4.384440 3.227668 1.020997 3.603667 5.721918 3.258789 2.814420 2.163503 3.116018 2.605986 6.730414 6.441191 8.133501 7.898080 8.666158 2.085064 2.597561 4.473981 5.793667 2.753733 4.297104 3.731924 2.249755 2.942942 4.076460 3.462068 2.658631 3.682610 6.869619 6.564445 6.038826 6.568317 8.894891 8.250298 8.017814 8.522478 9.689089 8.859359 0.000000 7.011985 2.770021 3.194342 6.345714 8.071412 5.299724 6.033034 4.508131 4.923117 5.671203 9.355331 8.516307 10.542085 9.808795 10.896056 2.157877 1.103808 7.200320 7.835396 4.545135 5.929799 7.037762 5.447460 4.763915 5.940060 4.409110 5.749272 6.590794 9.686130 9.283761 7.771717 8.849176 11.453911 10.436579 9.670814 10.279902 11.799621 11.259568 3.362651 0.000000 6.266082 3.372265 2.586075 5.698573 7.527462 5.051990 5.035521 4.067417 4.864096 4.806749 8.717523 7.959414 10.041373 9.392018 10.379838 2.216326 1.104224 6.633280 7.534790 4.258841 5.909657 5.900753 4.282607 4.509139 5.904831 4.749783 4.658872 5.850957 8.857495 8.673454 7.314628 8.083879 10.890934 10.119154 9.455252 9.849389 11.369887 10.580059 2.264858 1.795865 0.000000 7.644566 2.760440 3.196450 6.826146 8.872489 6.041058 6.144751 4.507221 5.410964 5.487836 9.995514 9.465689 11.318218 10.856563 11.800078 2.156234 1.103707 7.608942 8.752089 5.439178 6.863560 7.030371 5.608286 4.514411 6.323608 5.091029 5.245147 6.384253 10.215667 9.802826 8.849090 9.674162 12.134496 11.295853 10.822149 11.389518 12.769442 12.071913 3.379735 1.776078 1.795759 0.000000 C14H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,13,14,11,12,9,10,6,7,16,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,16.1/rA:42OO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s2s3;s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1687848 0.1640155 0.1575356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57723 LenC2= 10177 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.46D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -752.288034758442 -752.275577604533 0.012457153909 -752.553666280729 -0.278088676196 -752.355284964797 0.198381315932 -752.675550333100 -0.320265368303 -752.712582269562 -0.037031936462 -752.713475224107 -0.000892954545 -752.713655825217 -0.000180601110 -752.713683778606 -0.000027953389 -752.713929882668 -0.000246104062 -752.713929173925 0.000000708743 -752.713930579327 -0.000001405402 -752.713930594858 -0.000000015531 -752.713930715294 -0.000000120436 -752.713930717928 -0.000000002634 -752.713930718033 -0.000000000105 -752.713930718053 -0.000000000020 -752.713930718 17 7.488022430956e+02 -4.265862504220e+03 1.507817786229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909234. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.62D+02 5.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.58D+01 1.57D+00. 126 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.50D-02 2.11D-02. 126 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.56D-05 3.48D-04. 57 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.01D-09 3.08D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.40D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.308 -4.571 145.561 -2.109 -2.341 137.476 265.065 -7.316 232.593 -19.627 -8.027 254.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.700S 2017-12-11T15:45:06.000+01:00 -18.74882 -18.71993 -14.01946 -9.99289 -9.94386 -9.93967 -9.93652 -9.90329 -9.89808 -9.89708 -9.89260 -9.89212 -9.89079 -9.89019 -9.88948 -9.88809 -9.88546 -0.93382 -0.91798 -0.83859 -0.75429 -0.74003 -0.68473 -0.67558 -0.66671 -0.66028 -0.63878 -0.56202 -0.55619 -0.54531 -0.53373 -0.52557 -0.49876 -0.49360 -0.44667 -0.44449 -0.42325 -0.41464 -0.41307 -0.39784 -0.39273 -0.38707 -0.38564 -0.36968 -0.36683 -0.35972 -0.35058 -0.34202 -0.33766 -0.33209 -0.33078 -0.32590 -0.31420 -0.31150 -0.30037 -0.29740 -0.29314 -0.28057 -0.27975 -0.27583 -0.26766 -0.26354 -0.24480 -0.20920 -0.19366 -0.19095 -0.01256 0.04779 0.06311 0.08136 0.08440 0.09810 0.09923 0.10438 0.11160 0.11368 0.11604 0.12153 0.12603 0.13025 0.13621 0.13733 0.14312 0.14907 0.15532 0.15893 0.16547 0.17213 0.17425 0.17742 0.17831 0.18285 0.18397 0.18955 0.19252 0.19749 0.20095 0.20254 0.20806 0.21438 0.21796 0.22130 0.22474 0.23095 0.23651 0.24344 0.24716 0.25204 0.25810 0.26971 0.27807 0.28632 0.29145 0.30011 0.30557 0.31135 0.31483 0.31972 0.32286 0.33436 0.35017 0.35705 0.35938 0.36745 0.37080 0.37901 0.38865 0.39333 0.40129 0.40883 0.41760 0.42485 0.43742 0.45120 0.45919 0.46542 0.47061 0.47652 0.48177 0.50052 0.50612 0.51580 0.51915 0.52233 0.55119 0.56639 0.60721 0.62427 0.63363 0.65920 0.66207 0.68036 0.69897 0.72167 0.74012 0.78922 0.79721 0.82340 0.84107 0.84488 0.87110 0.90762 0.91303 0.91691 0.93895 0.94640 0.95475 0.96065 0.97004 0.97909 0.99867 1.01871 1.03256 1.04590 1.05031 1.05490 1.07071 1.07995 1.10983 1.11148 1.12356 1.12596 1.14474 1.15757 1.16116 1.16896 1.18197 1.19317 1.20198 1.22072 1.23066 1.24988 1.27133 1.27986 1.29552 1.36259 1.38632 1.43009 1.45250 1.49604 1.51754 1.69193 1.84152 22.40434 22.44431 22.49101 22.57289 22.59810 22.59947 22.61373 22.62015 22.65575 22.66240 22.66775 22.67538 22.68968 22.69550 31.49267 41.56519 41.60546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.312875 -0.281894 -0.400127 0.080183 0.071599 -0.445005 -0.501455 -0.039747 -0.431446 -0.464436 -0.426346 -0.464027 -0.393450 -0.393333 -0.386821 0.247053 -0.778720 0.172465 0.165193 0.215015 0.200195 0.227281 0.198307 0.263185 0.195587 0.248645 0.220863 0.205919 0.204914 0.193346 0.213875 0.204554 0.201526 0.190698 0.191454 0.203137 0.199997 0.191066 0.301463 0.250951 0.208703 0.252510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.312875 -0.281894 -0.098663 0.252648 0.236792 -0.029796 -0.075868 0.223438 0.012786 -0.037654 -0.028087 -0.045597 -0.001226 0.001258 0.004242 0.247053 -0.066556 0.00000 1.15349042e+00 -1.21700788e-01 -6.95762520e-01 1.99307643e+02 -4.57140313e+00 1.45560816e+02 -2.10850962e+00 -2.34106324e+00 1.37476131e+02 -13.0478 -3.5215 -0.0008 -0.0007 -0.0006 13.9353 28.6985 33.5276 41.9108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6342 31.4511 41.2987 58.1576 80.1745 89.7406 109.3840 152.9969 169.3606 200.2353 215.0624 224.3089 268.2043 307.3496 318.0199 335.1951 380.1054 398.2726 424.7607 431.4763 439.8026 465.0470 470.5251 506.4856 532.3484 567.5531 587.1242 605.9328 667.3845 775.2925 782.9974 788.6042 806.3486 837.1665 847.5348 878.8689 892.3640 896.5344 909.9630 919.3840 924.0214 938.5259 962.1352 977.5160 1016.5589 1021.6292 1027.7880 1040.5553 1045.1303 1048.2784 1050.0552 1075.9803 1081.2273 1085.0659 1112.7792 1136.5627 1145.2642 1151.2209 1185.3156 1194.3616 1234.4659 1240.5996 1244.9613 1250.5192 1253.1689 1258.6753 1288.8571 1296.4908 1305.1425 1308.2731 1311.3603 1325.7163 1331.2678 1335.4023 1337.9947 1341.5714 1343.9812 1344.8899 1357.8045 1362.3558 1374.5720 1385.0450 1449.8516 1454.5006 1459.5270 1460.5099 1463.3516 1463.7875 1464.7406 1465.2044 1471.4148 1471.9806 1479.3335 1484.6612 1613.1597 2917.5240 2928.8099 2965.0989 2967.6668 2969.4913 2978.0475 2978.5597 2979.2595 2984.9879 2986.5041 2987.8089 2993.0238 3026.3652 3028.6860 3030.4172 3037.0155 3041.8055 3043.4026 3045.1051 3053.9829 3055.6831 3061.1862 3094.5404 3097.6991 3550.9935 3.0540 5.0161 4.1200 4.0802 2.2331 1.7847 1.9188 2.9881 4.3147 3.0594 1.8252 2.4703 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0.7722 0.7644 1.0466 1.3728 1.0633 0.9783 0.8426 1.1984 1.4963 1.6828 1.1472 2.4245 1.0508 1.1527 0.7716 1.3019 0.9283 0.8547 1.0584 1.8628 1.6533 1.7724 1.7295 1.1793 1.2677 1.2668 1.2669 1.3621 1.1926 1.2544 1.2394 1.1750 1.4705 1.3287 1.3002 1.5751 1.5414 1.4434 1.5030 1.5459 1.5674 1.5476 1.5979 1.5205 1.4853 1.7016 1.3970 1.3022 1.5293 1.5203 1.3744 1.3731 1.3815 1.3785 1.3727 1.5238 1.4070 1.4148 1.6422 9.8274 5.4275 5.4731 5.5057 5.5192 5.5190 5.5458 5.5550 5.5731 5.5733 5.5811 5.5785 5.4693 5.8569 5.9306 5.9284 5.9876 5.9881 6.0168 6.0170 6.0400 6.0653 6.0649 6.2086 6.2076 8.0065 0.5264 1.3203 6.6141 3.5892 5.6655 1.8332 1.8217 0.0984 4.7722 1.3188 0.3034 0.5880 2.3750 0.6604 3.6389 5.0685 0.3639 1.3685 5.3651 1.8272 0.9246 6.1855 1.3692 0.6514 77.4583 15.7109 9.3370 3.6003 6.5324 0.6548 1.4407 0.8749 2.8325 6.6611 3.6131 1.6773 21.3584 6.5865 8.6842 2.4581 4.0687 4.3216 3.9485 15.7390 1.2867 1.5103 236.6042 12.3950 3.1277 2.5916 31.6914 3.1462 2.4510 0.2579 0.6336 2.4988 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