Gaussian 09 GINC-KIMIK2064 CBGUSER 000296000 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19201.inp" -scrdir="/scratch/" chk=000296000.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296000 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 22 22 22 23 23 23 16 20 22 21 23 17 12 16 17 7 8 24 25 9 26 27 10 28 29 11 15 11 18 19 13 30 31 14 32 33 16 34 35 17 36 20 37 21 38 21 39 40 41 42 43 44 1.2125 1.3693 1.4519 1.3873 1.4494 1.2218 1.5001 1.4184 1.4438 1.5284 1.5317 1.1089 1.1066 1.5011 1.1145 1.1178 1.502 1.1086 1.1118 1.4767 1.3571 1.4079 1.4032 1.4141 1.5425 1.1105 1.1105 1.535 1.1043 1.1043 1.5182 1.1068 1.1068 1.4538 1.104 1.3982 1.0898 1.3869 1.096 1.4267 1.0955 1.0953 1.0954 1.0945 1.0943 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 12 12 16 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 7 7 11 8 8 11 9 9 10 5 5 5 13 13 30 12 12 12 14 14 32 13 13 13 16 16 34 9 9 17 1 1 5 4 4 5 10 10 20 11 11 21 2 2 18 3 3 19 2 2 2 39 39 40 3 3 3 42 42 43 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 16 17 17 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 15 15 11 18 18 10 19 19 13 30 31 30 31 31 14 32 33 32 33 33 16 34 35 34 35 35 17 36 36 5 14 14 5 15 15 20 37 37 21 38 38 18 21 21 19 20 20 39 40 41 40 41 41 42 43 44 43 44 44 118.3107 117.0798 111.7446 118.0354 130.2195 110.8034 109.8459 109.9641 109.7632 110.29 106.0653 113.9636 110.5469 109.8734 108.1847 110.3685 103.3692 110.8405 109.9529 110.3136 111.0747 108.9549 105.5732 117.9642 121.3854 120.6271 120.8359 118.9136 120.2477 121.2003 119.8843 118.9144 105.8168 109.5733 109.5955 112.4476 112.4499 106.9463 106.6389 110.8753 110.8776 111.1333 111.1344 106.25 106.8286 112.2567 112.2561 109.8484 109.8488 105.8212 124.9824 119.4279 115.5893 124.8072 126.2218 108.971 115.5982 127.0997 117.3021 120.627 120.8848 118.488 121.1797 118.5152 120.3049 113.0173 127.6022 119.3804 125.0433 115.3119 119.6448 101.7952 109.9725 109.9799 111.8886 111.8786 110.9642 110.5127 110.4301 101.6297 111.661 111.095 111.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 23 23 21 21 21 16 16 16 17 17 17 12 12 17 17 12 12 16 16 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 26 26 27 27 6 6 28 28 29 29 7 7 15 15 7 7 11 11 8 8 18 18 8 8 11 11 9 9 10 10 5 5 5 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 34 34 35 35 9 9 36 36 10 10 37 37 11 11 38 38 2 2 18 18 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 21 21 23 23 23 12 12 12 12 12 12 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 18 21 39 40 41 19 20 42 43 44 13 30 31 13 30 31 1 14 1 14 4 15 4 15 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 15 11 15 11 15 11 18 11 18 11 18 10 19 10 19 17 36 17 36 9 19 9 19 20 37 20 37 21 38 21 38 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 5 1 5 1 5 4 5 4 5 2 21 2 21 3 20 3 20 3 19 3 19 179.8651 -0.0263 -179.9219 61.3203 -61.1724 1.0416 -179.014 61.3983 -62.652 179.3896 -0.031 -121.4928 121.4457 -179.7926 58.7456 -58.316 -179.9767 0.0314 -0.2522 179.7558 0.467 -179.5838 -179.2431 0.7062 51.1403 -70.9541 175.5892 -70.3049 167.6007 54.1439 173.3276 51.2332 -62.2236 -54.6551 -177.8527 66.1107 66.8388 -56.3588 -172.3954 -176.6519 60.1505 -55.8861 -21.0443 160.7029 102.3415 -75.9113 -145.2274 36.5198 29.7976 -150.8039 152.3457 -28.2559 -91.7697 87.6288 -5.5456 174.8132 172.721 -6.9202 -1.8208 178.4138 179.9726 0.2073 0.671 -179.6843 -178.7194 0.9252 -179.9552 0.1703 -0.5531 179.5724 178.9769 -0.874 -0.6725 179.4765 0.018 -121.0934 121.1321 119.6074 -1.504 -119.2785 -119.5996 119.289 1.5145 -0.0005 -120.4688 120.468 120.9462 0.4779 -118.5853 -120.9507 118.581 -0.4822 179.9897 -0.0185 -58.0131 121.9786 57.9931 -122.0151 3.9479 -175.9948 -176.2787 3.7786 -179.9902 -0.089 -0.1128 179.7884 179.9822 0.04 -0.1695 179.8883 0.2823 -179.77 -179.6029 0.3448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13694 LenP2D= 42640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00160 0.00582 0.00688 0.00921 0.01004 0.01037 0.01119 0.01197 0.01275 0.01431 0.01606 0.01744 0.01851 0.01883 0.01974 0.01989 0.01990 0.02078 0.02090 0.02108 0.02128 0.02138 0.02595 0.03147 0.03221 0.03388 0.03901 0.04416 0.04712 0.04847 0.05084 0.05191 0.05534 0.05624 0.06026 0.06131 0.06845 0.07294 0.07806 0.07914 0.08394 0.08656 0.08996 0.09791 0.09890 0.09930 0.10002 0.10243 0.10600 0.10691 0.11004 0.12189 0.15842 0.15942 0.16000 0.16001 0.16005 0.16070 0.16083 0.16243 0.16354 0.19046 0.20662 0.21484 0.22924 0.23108 0.23723 0.23956 0.24104 0.24846 0.24941 0.24997 0.25081 0.25575 0.26239 0.27493 0.27739 0.28678 0.28831 0.29619 0.30790 0.31353 0.31592 0.31766 0.31929 0.32260 0.32394 0.32523 0.32610 0.32688 0.32743 0.32852 0.32959 0.32993 0.33008 0.33207 0.33305 0.33338 0.34036 0.34086 0.34181 0.34193 0.34270 0.34311 0.34626 0.34704 0.35010 0.37063 0.37730 0.38751 0.38950 0.39434 0.41378 0.41598 0.43867 0.44747 0.46297 0.47328 0.50177 0.54015 0.55721 0.56330 0.58632 0.82600 0.97052 RFO step: Lambda=-2.56269889D-06. 1 2 3 0.00226673 0.00000337 0.00000000 0.00000788 0.00000781 0.00000781 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.38660 2.63448 2.78766 2.66504 2.77272 2.41171 2.82077 2.67362 2.73763 2.91243 2.91369 2.09320 2.09007 2.88262 2.09895 2.08603 2.87130 2.08906 2.09927 2.79930 2.62087 2.70343 2.65959 2.69648 2.92713 2.07961 2.09063 2.92020 2.08674 2.08277 2.90039 2.08191 2.09271 2.75506 2.06132 2.67284 2.06923 2.65369 2.06357 2.71453 2.08081 2.08191 2.08294 2.09109 2.09144 2.07884 2.14719 2.04664 1.95290 2.05297 2.27404 1.92339 1.92058 1.90934 1.90669 1.93113 1.87207 1.99092 1.91209 1.94970 1.88290 1.90575 1.81291 1.91696 1.94200 1.90080 1.92086 1.92189 1.86055 2.06119 2.12739 2.09438 2.09793 2.10420 2.08103 2.10540 2.11894 2.05874 1.81078 1.91399 1.90944 1.99248 1.96256 1.87328 1.81137 1.91870 1.95146 1.92088 1.97687 1.88412 1.82658 2.00070 1.95666 1.91839 1.88558 1.87312 2.19692 2.09184 1.99441 2.22275 2.18375 1.87650 2.03673 2.21506 2.03137 2.14384 2.10101 2.03833 2.14136 2.07565 2.06601 1.98822 2.23209 2.06285 2.15192 2.05300 2.07825 1.81263 1.94067 1.93997 1.93149 1.92973 1.90813 1.94454 1.94362 1.83172 1.90852 1.91824 1.91602 3.08042 -0.05334 -3.12147 1.08398 -1.04616 0.01761 -3.12813 1.04417 -1.09178 3.11935 -0.32159 -2.45678 1.77620 2.89790 0.76271 -1.28749 -3.10439 0.01755 -0.05332 3.06862 0.02446 -3.10895 -3.02232 0.12745 0.87106 -1.24139 3.04276 -1.23270 2.93802 0.93899 2.99796 0.88550 -1.11353 -1.01768 3.13419 1.08831 1.09441 -1.03690 -3.08278 -3.13161 1.02026 -1.02562 -0.25469 2.91002 1.87391 -1.24456 -2.44971 0.71500 0.57929 -2.55383 2.72313 -0.40999 -1.51391 1.63616 -0.21866 2.93884 2.90026 -0.22542 -0.04802 3.10017 3.11712 -0.01787 0.04386 -3.11311 -3.10609 0.02013 3.13206 -0.00692 -0.00114 -3.14012 3.10080 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0.00194 -0.00256 -0.00126 -0.00279 -0.00149 -0.00230 -0.00101 -0.00102 -0.00111 -0.00130 -0.00139 -0.00113 -0.00122 0.00339 0.00337 0.00214 0.00212 0.00052 -0.00106 0.00183 0.00025 -0.00149 -0.00146 -0.00140 -0.00138 0.00061 0.00063 0.00052 0.00054 0.00134 0.00180 0.00131 0.00177 -0.00189 -0.00176 -0.00249 -0.00246 -0.00234 -0.00306 -0.00245 -0.00233 -0.00305 0.00189 0.00150 0.00115 0.00187 0.00148 0.00113 0.00228 0.00189 0.00154 0.00138 -0.00117 0.00186 -0.00069 0.00201 -0.00053 -0.00126 -0.00209 0.00024 -0.00059 0.00034 0.00048 0.00032 0.00046 -0.00040 -0.00032 -0.00086 -0.00079 -0.00034 -0.00041 -0.00051 -0.00058 2.38656 2.63451 2.78758 2.66503 2.77270 2.41153 2.82074 2.67408 2.73770 2.91266 2.91358 2.09319 2.09004 2.88279 2.09907 2.08578 2.87123 2.08902 2.09921 2.79940 2.62109 2.70347 2.65957 2.69638 2.92700 2.07969 2.09061 2.92015 2.08681 2.08265 2.90045 2.08189 2.09272 2.75558 2.06121 2.67242 2.06931 2.65378 2.06353 2.71440 2.08083 2.08191 2.08295 2.09116 2.09151 2.07879 2.14684 2.04635 1.95285 2.05266 2.27451 1.92395 1.92034 1.90893 1.90673 1.93086 1.87240 1.99101 1.91197 1.94963 1.88270 1.90546 1.81353 1.91723 1.94176 1.90085 1.92059 1.92168 1.86093 2.06098 2.12824 2.09371 2.09833 2.10381 2.08102 2.10582 2.11854 2.05872 1.81118 1.91362 1.90972 1.99176 1.96256 1.87369 1.81187 1.91857 1.95115 1.92060 1.97625 1.88493 1.82679 2.00096 1.95624 1.91847 1.88503 1.87348 2.19748 2.09176 1.99393 2.22258 2.18381 1.87666 2.03554 2.21581 2.03179 2.14382 2.10110 2.03826 2.14136 2.07582 2.06584 1.98833 2.23180 2.06303 2.15209 2.05294 2.07815 1.81249 1.94069 1.93991 1.93159 1.92984 1.90810 1.94450 1.94355 1.83164 1.90843 1.91833 1.91621 3.07963 -0.05429 -3.12096 1.08445 -1.04563 0.01684 -3.12898 1.04540 -1.09036 3.12062 -0.32026 -2.45465 1.77789 2.89801 0.76363 -1.28702 -3.10714 0.01742 -0.05469 3.06987 0.02422 -3.10846 -3.02401 0.12649 0.87133 -1.24085 3.04265 -1.23268 2.93833 0.93864 2.99797 0.88579 -1.11390 -1.01602 3.13616 1.08992 1.09614 -1.03487 -3.08110 -3.12962 1.02256 -1.02368 -0.25725 2.90876 1.87112 -1.24606 -2.45202 0.71400 0.57827 -2.55494 2.72183 -0.41138 -1.51504 1.63494 -0.21527 2.94221 2.90240 -0.22330 -0.04751 3.09910 3.11896 -0.01762 0.04238 -3.11457 -3.10749 0.01875 3.13267 -0.00629 -0.00062 -3.13958 3.10214 -0.05883 -0.02398 3.09824 0.48224 -1.57164 2.61842 2.56393 0.51005 -1.58308 -1.57971 2.64960 0.55647 -0.47673 -2.57989 1.56195 1.57574 -0.52742 -2.66877 -2.59621 1.58381 -0.55753 -2.86348 0.29466 -0.70631 2.45184 1.33255 -1.79249 0.08627 -3.06530 -3.06010 0.07153 3.13525 -0.01321 -0.00888 3.12584 -3.13554 0.01033 0.02532 -3.11199 0.00441 -3.14123 -3.12922 0.00833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000517 0.000081 0.007987 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.657320e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 22 22 22 23 23 23 16 20 22 21 23 17 12 16 17 7 8 24 25 9 26 27 10 28 29 11 15 11 18 19 13 30 31 14 32 33 16 34 35 17 36 20 37 21 38 21 39 40 41 42 43 44 1.2629 1.3941 1.4752 1.4103 1.4673 1.2762 1.4927 1.4148 1.4487 1.5412 1.5419 1.1077 1.106 1.5254 1.1107 1.1039 1.5194 1.1055 1.1109 1.4813 1.3869 1.4306 1.4074 1.4269 1.549 1.1005 1.1063 1.5453 1.1043 1.1022 1.5348 1.1017 1.1074 1.4579 1.0908 1.4144 1.095 1.4043 1.092 1.4365 1.1011 1.1017 1.1022 1.1066 1.1067 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 21 12 12 16 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 7 7 11 8 8 11 9 9 10 5 5 5 13 13 30 12 12 12 14 14 32 13 13 13 16 16 34 9 9 17 1 1 5 4 4 5 10 10 20 11 11 21 2 2 18 3 3 19 2 2 2 39 39 40 3 3 3 42 42 43 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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127.8894 118.1927 123.2961 117.6285 119.075 103.8563 111.1921 111.152 110.6662 110.5656 109.3276 111.4137 111.3611 104.9496 109.35 109.907 109.7801 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 23 23 21 21 21 16 16 16 17 17 17 12 12 17 17 12 12 16 16 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 26 26 27 27 6 6 28 28 29 29 7 7 15 15 7 7 11 11 8 8 18 18 8 8 11 11 9 9 10 10 5 5 5 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 34 34 35 35 9 9 36 36 10 10 37 37 11 11 38 38 2 2 18 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 22 22 22 21 21 23 23 23 12 12 12 12 12 12 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 18 21 39 40 41 19 20 42 43 44 13 30 31 13 30 31 1 14 1 14 4 15 4 15 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 15 11 15 11 15 11 18 11 18 11 18 10 19 10 19 17 36 17 36 9 19 9 19 20 37 20 37 21 38 21 38 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 5 1 5 1 5 4 5 4 5 2 21 2 21 3 20 3 20 3 19 3 176.495 -3.0561 -178.8473 62.1073 -59.9407 1.0092 -179.2288 59.8265 -62.5543 178.7255 -18.4258 -140.7633 101.7689 166.0374 43.6999 -73.768 -177.8686 1.0053 -3.0548 175.8192 1.4017 -178.1295 -173.1662 7.3025 49.9082 -71.1267 174.3372 -70.6287 168.3364 53.8003 171.7702 50.7354 -63.8007 -58.3086 179.5761 62.3558 62.7053 -59.41 -176.6303 -179.428 58.4567 -58.7636 -14.5927 166.7321 107.367 -71.3081 -140.3581 40.9667 33.1908 -146.3237 156.0237 -23.4909 -86.7406 93.7449 -12.5284 168.3833 166.1727 -12.9156 -2.7515 177.6265 178.598 -1.0241 2.5131 -178.3678 -177.9659 1.1532 179.4541 -0.3962 -0.0651 -179.9154 177.6628 -3.4737 -1.449 177.4144 27.7383 -89.9474 150.1668 147.0431 29.3575 -90.5284 -90.37 151.9443 32.0585 -27.4228 -147.9033 89.427 90.1762 -30.3042 -152.9739 -148.8823 90.6372 -32.0325 -164.1443 16.95 -40.5747 140.5196 76.2342 -102.6714 5.0152 -175.5085 -175.3443 4.1319 179.6174 -0.7846 -0.5273 179.0708 -179.6307 0.6105 1.4999 -178.2589 0.2722 -179.9554 -179.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.737625 0.000000 5.453468 2.860345 0.000000 4.229830 8.623975 7.573252 0.000000 2.333583 8.797827 7.047771 2.258681 0.000000 6.614692 6.020231 6.440600 4.253561 5.860515 0.000000 5.367048 6.478870 6.274435 2.810761 4.411513 1.528380 0.000000 6.979587 4.805374 5.698136 5.305768 6.635463 1.531702 2.518917 0.000000 4.130373 5.662662 4.963347 2.972906 3.755546 2.540292 1.501144 2.942921 0.000000 6.073690 3.620076 4.197293 5.387076 6.213036 2.497782 2.915046 1.501957 2.513334 0.000000 4.668051 4.186618 3.742017 4.441880 4.926545 2.858685 2.552044 2.531001 1.476679 1.407921 0.000000 3.579981 10.265149 8.545433 2.685981 1.500113 6.820070 5.360743 7.759516 5.012981 7.519102 6.301538 0.000000 3.628770 11.049158 9.016876 4.185591 2.427132 8.194601 6.740623 9.045663 6.182090 8.633556 7.324383 1.542487 0.000000 2.439467 10.146672 7.886770 4.602647 2.391052 8.142842 6.734289 8.799518 5.860556 8.145727 6.763814 2.468089 1.535007 0.000000 2.878987 6.481087 5.184478 2.397782 2.474619 3.787902 2.493372 4.294946 1.357060 3.741481 2.462519 3.843362 4.892080 4.505983 0.000000 1.212539 8.695235 6.569504 3.621023 1.418410 6.745700 5.371775 7.324710 4.386980 6.630667 5.246177 2.416357 2.451683 1.518249 3.033759 0.000000 3.044707 7.925805 6.580530 1.221799 1.443790 4.441696 2.973996 5.266095 2.493496 5.003440 3.836822 2.524052 3.790066 3.812134 1.453835 2.596368 0.000000 6.871120 2.308135 3.665293 6.736194 7.359182 3.749050 4.317752 2.502599 3.797281 1.403247 2.437577 8.733676 9.747330 9.108643 4.896848 7.593711 6.251090 0.000000 4.147892 3.733273 2.461253 5.205660 5.078865 4.241531 3.850084 3.817870 2.502205 2.430448 1.414077 6.558632 7.324340 6.488211 2.876815 5.004292 4.325167 2.798689 0.000000 6.533991 1.369347 2.377459 7.258093 7.461302 4.882304 5.187486 3.796778 4.301354 2.433786 2.824855 8.918431 9.746305 8.907583 5.118556 7.430870 6.560243 1.398237 2.432355 0.000000 5.232922 2.508891 1.387289 6.580273 6.416306 5.078353 4.991199 4.315083 3.782852 2.813271 2.440075 7.907177 8.593751 7.647169 4.261823 6.209752 5.710193 2.438800 1.386937 1.426659 0.000000 7.933861 1.451900 2.541094 9.469446 9.324853 7.280756 7.584465 6.152039 6.580175 4.850991 5.128668 10.821135 11.431653 10.373303 7.185214 9.004586 8.636696 3.655701 4.315415 2.422581 2.932162 0.000000 4.515720 4.309227 1.449409 7.373122 6.430482 7.065903 6.617370 6.562778 5.167988 5.084859 4.261753 7.890477 8.142567 6.880220 5.004077 5.704461 6.256148 4.857563 2.847785 3.703643 2.419932 3.874185 0.000000 6.699787 6.033809 6.401572 4.588907 6.048332 1.108894 2.171714 2.173568 2.885853 2.804567 3.090114 7.018041 8.338992 8.245256 4.037071 6.864813 4.706524 3.906076 4.317523 4.933427 5.099544 7.241209 7.011548 0.000000 7.500484 6.910490 7.514939 4.611762 6.488801 1.106557 2.171474 2.178549 3.482416 3.457999 3.928583 7.274480 8.727182 8.839991 4.637193 7.509301 5.053321 4.617856 5.327098 5.847739 6.142158 8.228792 8.161182 1.770097 0.000000 5.682868 6.939594 6.795228 2.834051 4.566836 2.184856 1.114457 2.869313 2.130645 3.415023 3.141835 5.392298 6.805253 6.899272 2.897854 5.600011 3.164112 4.773406 4.406035 5.679112 5.521243 8.061854 7.129171 3.094294 2.467651 0.000000 5.384312 7.428083 7.031607 2.192029 4.056410 2.178748 1.117795 3.488672 2.161241 3.918831 3.422660 4.786600 6.229587 6.414761 2.689443 5.179269 2.667913 5.307922 4.590665 6.122024 5.813340 8.487174 7.228106 2.475667 2.528712 1.751448 0.000000 7.963720 4.788620 6.155299 6.291104 7.665717 2.175777 3.481248 1.108598 3.966136 2.163870 3.409275 8.777621 10.072527 9.822004 5.322513 8.343041 6.294143 2.644220 4.563623 4.022863 4.816707 6.205717 7.166233 2.488191 2.519461 3.868046 4.329735 0.000000 7.284393 5.200814 6.149616 5.453467 6.851955 2.182769 2.824147 1.111765 3.336897 2.139320 3.053936 7.919376 9.225227 9.031304 4.603330 7.583401 5.484895 2.994489 4.304496 4.257147 4.792514 6.544790 7.003501 3.096638 2.499368 2.726479 3.851066 1.768273 0.000000 4.263335 10.574765 9.015107 2.663457 2.144692 6.878837 5.385779 7.793324 5.217176 7.686820 6.557742 1.110493 2.218237 3.239916 4.162584 3.165340 2.800265 8.941554 6.945224 9.225075 8.299007 11.203823 8.445302 7.231746 7.220025 5.192106 4.854551 8.834643 7.804945 0.000000 4.263182 10.586378 8.993800 2.652031 2.144991 6.698140 5.337915 7.806522 5.191573 7.689977 6.542285 1.110514 2.218282 3.239899 4.164972 3.165279 2.797576 8.952825 6.918681 9.228665 8.284693 11.209158 8.408897 6.780672 7.070596 5.484894 4.570714 8.758989 8.056821 1.784753 0.000000 4.340148 11.739286 9.711419 4.779127 3.191301 8.887908 7.391325 9.694666 6.882626 9.319808 8.033085 2.193791 1.104310 2.190448 5.607786 3.215909 4.483567 10.436271 8.046752 10.444740 9.302084 12.115418 8.823472 9.133847 9.368002 7.307527 6.921449 10.751521 9.765263 2.360181 2.953667 0.000000 4.340112 11.749794 9.691989 4.772908 3.191586 8.750335 7.356984 9.705300 6.863559 9.322524 8.020735 2.193812 1.104301 2.190455 5.609663 3.215944 4.482003 10.445976 8.024227 10.448028 9.289591 12.120454 8.789126 8.784777 9.254595 7.516389 6.727517 10.690200 9.965830 2.953586 2.360269 1.766771 0.000000 2.788680 10.409533 8.059626 5.330021 3.147844 8.807367 7.375707 9.333419 6.430735 8.613357 7.234065 3.241765 2.206408 1.106803 5.082539 2.161295 4.507860 9.503806 6.853538 9.219229 7.929467 10.549594 6.981560 8.995302 9.521278 7.434700 7.169698 10.382380 9.475751 3.757568 4.155800 2.352385 2.941671 0.000000 2.788573 10.421322 8.036170 5.324396 3.148079 8.668535 7.341254 9.344397 6.410276 8.616234 7.220297 3.241744 2.206391 1.106791 5.084549 2.161292 4.506249 9.514398 6.827036 9.222896 7.914763 10.555325 6.938084 8.640780 9.409723 7.639915 6.982714 10.318840 9.682142 4.155779 3.757514 2.941674 2.352387 1.765774 0.000000 2.052694 6.219159 4.494647 3.315755 2.609848 4.652551 3.495681 4.928631 2.129026 4.067555 2.669750 4.104884 4.841019 4.118233 1.104032 2.602212 2.172337 4.992887 2.496664 4.906753 3.811538 6.717222 4.091152 4.824149 5.587267 3.890040 3.767054 5.922353 5.253764 4.550490 4.582304 5.561044 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10.577159 6.062420 0.000000 3.126749 4.679139 2.706338 5.021735 4.397194 4.888868 4.238343 4.728567 2.745228 3.437725 2.176206 5.885567 6.458918 5.546460 2.599604 4.086938 3.934975 3.878798 1.091993 3.432449 2.149856 5.157796 2.479197 4.866086 5.966559 4.832671 4.727900 5.543803 5.171016 6.380801 6.276421 6.781862 7.425683 5.840200 5.860517 1.915145 4.973171 0.000000 9.156196 2.041220 3.858701 10.689973 10.567727 8.083502 8.590801 6.900460 7.692775 5.722430 6.214892 12.055176 12.616630 11.640133 8.403666 10.249029 9.861258 4.384193 5.508462 3.354279 4.128951 1.101117 5.198630 7.943487 8.967746 9.104121 9.466915 6.747512 7.338920 12.402279 12.456355 12.788275 13.617469 11.705429 11.935732 8.001179 4.336207 6.235447 0.000000 7.703234 2.136553 2.508021 9.689419 9.285337 7.763309 7.948251 6.658509 6.828652 5.287565 5.419960 10.773141 11.190859 10.169197 7.304469 8.838156 8.739868 4.172981 4.462139 2.869120 3.096226 1.101701 3.721821 7.731326 8.739931 8.397553 8.811929 6.798979 6.999032 11.153231 11.263489 11.303268 12.203351 10.136719 10.517980 6.742546 4.519565 5.013301 1.811758 0.000000 7.855863 2.136471 2.558321 9.714081 9.401346 7.520026 7.862146 6.599522 6.815293 5.245373 5.396453 10.886885 11.404443 10.332141 7.374604 8.984541 8.805217 4.130609 4.454546 2.854882 3.103166 1.102244 3.780989 7.234660 8.510178 8.517796 8.606324 6.619833 7.201285 11.354982 11.210316 11.685036 12.351790 10.428712 10.512639 6.888282 4.464009 5.005703 1.811104 1.797917 0.000000 3.708926 4.903736 2.136089 6.911354 5.734941 7.028772 6.406504 6.589396 4.896039 5.158167 4.172038 7.160016 7.281636 6.102175 4.541060 4.935181 5.703239 5.105235 2.829428 4.116941 2.769727 4.770139 1.106555 7.049312 8.104330 6.844018 6.948861 7.312604 6.893594 7.738572 7.704970 7.447186 8.242020 5.984720 6.436698 3.565955 6.106505 2.282044 5.837212 4.213731 4.625740 0.000000 4.004777 4.918947 2.135583 7.008982 5.953518 6.842271 6.378526 6.609718 4.945422 5.183550 4.204316 7.363693 7.620880 6.365758 4.706459 5.199338 5.855166 5.125990 2.853161 4.136801 2.788404 4.752017 1.106741 6.579846 7.943408 7.071779 6.763417 7.225767 7.180044 8.070861 7.662100 8.031267 8.472874 6.448914 6.415433 3.868533 6.122897 2.278344 5.822698 4.550225 4.226825 1.805796 0.000000 5.143887 4.855014 2.048363 8.461700 7.288397 8.144627 7.747744 7.633911 6.285174 6.127260 5.355526 8.694166 8.765921 7.456214 6.079496 6.403574 7.268307 5.743108 3.929469 4.483579 3.333356 4.228460 1.100073 7.983015 9.246504 8.318219 8.273560 8.177011 8.083632 9.361847 9.127140 9.020204 9.649298 7.299879 7.600278 5.155898 6.624092 3.573173 5.208636 3.711299 3.801069 1.806540 1.805289 0.000000 0.4115952 0.1384892 0.1048669 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= 264 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13648 LenP2D= 42405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.35429813698 -1052.48625863877 -0.131960501787 -1052.61541418104 -0.129155542277 -1051.95210329496 0.663310886078 -1052.73687940585 -0.784776110890 -1052.78735550681 -0.050476100958 -1052.79120585370 -0.003850346891 -1052.79155017480 -0.000344321095 -1052.79157148298 -0.000021308177 -1052.79157699125 -0.000005508279 -1052.79151161802 0.000065373235 -1052.79151735185 -0.000005733830 -1052.79151552910 0.000001822750 -1052.79151756471 -0.000002035611 -1052.79151762956 -0.000000064854 -1052.79151762985 -0.000000000288 -1052.79151762989 -0.000000000038 -1052.79151762997 -0.000000000076 -1052.79151763 18 1.048788595512e+03 -6.261114078765e+03 2.257843356768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15824489e-01 -1.15122902e+00 1.38139730e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066608470 -0.033333059 0.006609018 0.005488741 0.001035433 0.000062389 -0.002765505 -0.006293388 0.001003973 -0.034253551 0.066342075 -0.008664612 -0.014897366 -0.011926299 0.000402152 0.001076388 0.007079310 0.000799324 -0.014290370 0.013877854 0.003216402 0.001575061 0.011067984 -0.002198818 0.013852347 0.012058772 -0.000329163 0.009168107 0.009852971 -0.000704675 -0.012513887 -0.002891814 0.001702202 0.004862797 0.012603440 -0.001048988 -0.010597507 -0.003085153 -0.000160610 -0.005806284 -0.010140401 0.000695901 -0.006354992 -0.030198390 0.000485431 -0.051030292 0.031286712 -0.005533442 0.021815758 -0.056413101 0.006687904 -0.010355359 0.000398979 0.000242022 -0.006472391 -0.006078205 0.000386127 -0.004311347 0.013544360 -0.002852200 0.007521693 0.004299930 -0.000636890 0.017725590 0.000834684 0.000126866 0.010502058 -0.004273436 0.000825628 0.000992926 -0.001541882 -0.000554977 -0.000743055 -0.000251466 -0.000824283 0.001587392 0.000639356 0.001683318 0.007451201 -0.003109776 -0.005030657 0.000601822 -0.002591064 -0.000443197 -0.002591083 0.001145773 0.000334156 0.001969403 -0.000679184 0.004122239 0.002352860 -0.001591146 -0.003722790 0.000916028 0.000974984 0.000253174 0.000941701 0.000944381 -0.000375939 0.002926716 0.001321550 0.000756931 0.003024700 0.001168176 -0.000743188 -0.007359197 0.008974851 -0.001112996 0.002346936 0.001212943 0.000117486 0.005447900 0.000188567 0.000801123 0.005681492 -0.005529392 0.000824670 0.003063748 -0.004911891 -0.000379386 0.003078405 -0.004552713 0.001717144 -0.006503292 -0.002761952 -0.004262324 -0.006712454 -0.001718711 0.004771400 -0.005022306 -0.006980662 0.000952153 0.066608470 0.013283505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.81237502424 -1052.81260778327 -0.000232759034 -1052.81260413990 0.000003643373 -1052.81261050855 -0.000006368651 -1052.81255495683 0.000055551724 -1052.81255885094 -0.000003894117 -1052.81255604584 0.000002805105 -1052.81255941145 -0.000003365606 -1052.81255953756 -0.000000126113 -1052.81255953995 -0.000000002396 -1052.81255954002 -0.000000000061 -1052.81255954008 -0.000000000068 -1052.81255954011 -0.000000000025 -1052.81255954 13 1.047725628186e+03 -6.220881051381e+03 2.238344549960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795025 -18.793069 -18.750360 -18.734996 -14.045009 -10.012445 -10.001255 -9.971277 -9.967647 -9.949906 -9.941805 -9.938827 -9.927506 -9.916100 -9.915220 -9.912523 -9.911597 -9.904258 -9.898728 -9.895466 -9.889695 -9.887926 -9.887546 -0.975393 -0.962927 -0.958829 -0.940014 -0.861341 -0.790003 -0.743932 -0.731782 -0.711909 -0.683057 -0.677119 -0.656976 -0.646087 -0.626154 -0.620531 -0.579872 -0.558934 -0.555550 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13251 0.85919 0.97209 0.85893 1.08315 1.27060 1.02800 0.25541 0.41897 0.38403 1.13230 0.85941 0.94286 0.89594 1.01964 1.12313 1.29169 0.23140 0.30248 0.46835 1.13231 0.85939 0.94053 0.90897 1.15561 0.97272 1.30547 0.34812 0.18894 0.47685 1.13252 0.85919 0.97121 0.87159 1.25720 1.09857 1.01891 0.39512 0.27912 0.39076 1.15931 0.83089 0.83046 0.72575 0.96017 0.97078 1.12381 0.12927 0.07151 0.43585 1.17428 0.81424 0.72015 0.64202 0.85708 0.90282 0.90144 0.05375 0.19656 0.17766 1.17423 0.81416 0.72276 0.65109 0.91737 0.84658 0.92338 0.12835 0.10016 0.22759 1.17424 0.81419 0.72131 0.66611 0.90451 0.87031 0.90733 0.18977 0.13642 0.18806 1.17450 0.81365 0.76197 0.44612 0.91670 0.92692 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1.17438 0.81427 0.75249 0.67761 0.89594 0.76134 0.96806 0.15871 0.08982 0.20108 1.17435 0.81429 0.74860 0.69165 0.85038 0.81841 0.96346 0.14111 0.14247 0.19320 0.51288 0.27372 0.51449 0.27434 0.50626 0.26476 0.50603 0.22339 0.51475 0.25731 0.50956 0.27120 0.51143 0.22395 0.51299 0.24679 0.51383 0.25204 0.51323 0.25557 0.50954 0.23463 0.50723 0.24625 0.50906 0.22118 0.51190 0.22714 0.51543 0.22081 0.51406 0.26132 0.51200 0.25147 0.51222 0.25484 0.51048 0.25130 0.51122 0.25770 0.51333 0.24887 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262886 -0.267206 -0.288913 -0.274179 -0.237800 -0.439989 -0.505673 -0.572264 0.340359 0.433002 0.142680 -0.356338 -0.444524 -0.524278 -0.456437 0.202990 0.211311 -0.595815 -0.497496 0.200755 0.184789 -0.493689 -0.537924 0.213401 0.211165 0.228984 0.270576 0.227941 0.219241 0.264620 0.240223 0.234127 0.231201 0.255831 0.246526 0.269764 0.260959 0.263767 0.224617 0.236534 0.232945 0.238223 0.231079 0.237799 0.00000 -2.60778482e-01 -1.06180058e+00 1.64709203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6628 -2.6988 0.4186 2.8104 -113.6222 -126.0488 -135.2852 6.3237 1.8979 -1.4172 11.3632 -1.0634 -10.2998 6.3237 1.8979 -1.4172 -83.5716 -39.1771 60.9755 26.9888 -128.2610 27.5687 -17.6259 -17.6810 17.9755 -9.7771 -8128.1086 -3259.9364 -274.3234 -369.6543 -74.7647 -428.9178 91.2540 -118.0022 112.5046 -2004.1054 -1578.1696 -603.7977 43.9888 -42.9343 -155.6246 0 -1052.8125595 5.561E-9 9.315E-5 8.4482823,-0.7905976,-7.6576847,4.7015289,1.4110513,-1.0536615 C01 [X(C18H21N1O4)] -0.2607785 -1.0618006 0.1647092 @ -0.000034915 -0.000027046 -0.000155487 0.000040903 0.000004175 -0.000063037 0.000075876 -0.000035864 -0.000034449 -0.000176547 -0.000300257 -0.000028807 -0.000043235 0.000344849 -0.000093397 0.000102319 0.000026212 0.000027335 -0.000056909 0.000165870 0.000037013 0.000071294 0.000069687 -0.000073840 -0.000069276 0.000081722 0.000110739 0.000030407 0.000009987 -0.000034694 0.000031281 -0.000057448 -0.000000608 -0.000007931 -0.000063897 0.000036747 -0.000129303 0.000101017 0.000057209 -0.000065007 -0.000182871 -0.000275105 0.000306262 -0.000189511 0.000037002 -0.000045613 -0.000169077 0.000404953 -0.000003079 0.000171683 0.000041462 0.000023994 -0.000168227 0.000049233 -0.000180529 0.000109387 -0.000036207 -0.000155909 0.000193814 0.000022420 0.000086565 -0.000026470 0.000015122 -0.000069483 -0.000023691 0.000020790 0.000048903 -0.000021067 0.000020735 -0.000001763 -0.000030126 -0.000004691 -0.000018114 -0.000024980 -0.000063098 0.000030335 -0.000009291 -0.000041470 0.000090497 -0.000045618 0.000003941 0.000003294 -0.000037687 0.000052073 -0.000016175 -0.000033023 0.000026186 0.000027253 -0.000041323 -0.000099835 -0.000013951 -0.000048753 0.000024920 0.000103632 0.000017096 -0.000049499 0.000071509 -0.000002337 0.000113528 -0.000002817 0.000007902 -0.000014643 -0.000007773 0.000112524 0.000046679 0.000018315 0.000049556 -0.000015743 0.000041831 0.000016753 0.000002070 -0.000020512 -0.000018352 -0.000054427 0.000000600 0.000031533 -0.000004736 -0.000010861 -0.000000662 0.000005672 -0.000021350 -0.000004495 0.000002638 -0.000025537 0.000002554 -0.000020258 -0.000031505 0.000024785 0.000010626 0.000003024 0.000020967 -0.000005063 294.1968999999998 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000296000 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20318.inp" -scrdir="/scratch/" chk=000296000-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296000 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000104 0.032300 0.008120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.313105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.9982834753 272 636 272 84 84 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 44 44 44 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.739674 0.000000 5.368561 2.950423 0.000000 4.360577 8.764929 7.665257 0.000000 2.401038 8.857426 7.040970 2.321345 0.000000 6.707385 6.067929 6.483754 4.374061 5.972664 0.000000 5.460878 6.566988 6.341928 2.891985 4.489340 1.541192 0.000000 7.016032 4.888732 5.785916 5.371752 6.670232 1.541859 2.528606 0.000000 4.180606 5.739001 5.012821 3.040371 3.788070 2.572929 1.525414 2.950477 0.000000 6.090390 3.682235 4.266939 5.471286 6.245007 2.505138 2.944300 1.519427 2.529887 0.000000 4.668578 4.259138 3.789496 4.512225 4.938921 2.874170 2.578691 2.557777 1.481324 1.430591 0.000000 3.633178 10.323443 8.528253 2.720488 1.492685 6.948357 5.442445 7.801437 5.043602 7.554924 6.314137 0.000000 3.648074 11.023149 8.934578 4.200200 2.393023 8.295740 6.783920 9.015034 6.166230 8.597917 7.278421 1.548971 0.000000 2.486149 10.185804 7.850902 4.640997 2.380013 8.233367 6.797674 8.824499 5.886541 8.166814 6.766967 2.434724 1.545305 0.000000 2.927023 6.568179 5.230947 2.447299 2.470156 3.863361 2.546706 4.320458 1.386905 3.776307 2.484398 3.832078 4.834974 4.505224 0.000000 1.262934 8.719181 6.523024 3.678840 1.414816 6.821741 5.427483 7.336528 4.401460 6.635864 5.233214 2.409304 2.437991 1.534822 3.023942 0.000000 3.120096 8.019813 6.618268 1.276221 1.448689 4.550506 3.049828 5.310838 2.533542 5.053652 3.868237 2.516403 3.751479 3.808634 1.457916 2.598341 0.000000 6.848173 2.354330 3.720279 6.817674 7.371543 3.755703 4.349461 2.542449 3.809735 1.407392 2.448254 8.750092 9.682915 9.104855 4.921434 7.573359 6.290199 0.000000 4.140199 3.777354 2.476942 5.301373 5.107164 4.255806 3.894557 3.850175 2.536408 2.448814 1.426918 6.581825 7.295264 6.505955 2.931037 5.004742 4.378110 2.787186 0.000000 6.519781 1.394110 2.435409 7.375414 7.499235 4.914765 5.255335 3.862364 4.354443 2.477883 2.873568 8.955837 9.705470 8.926329 5.181799 7.433572 6.630773 1.414406 2.448661 0.000000 5.209317 2.542973 1.410280 6.694120 6.449343 5.110632 5.058399 4.376667 3.837540 2.857395 2.484472 7.935356 8.556752 7.662117 4.327752 6.208866 5.776234 2.446166 1.404275 1.436465 0.000000 8.060554 1.475165 2.762264 9.722376 9.509138 7.388808 7.760749 6.292325 6.762717 4.986621 5.300242 10.999468 11.538102 10.545552 7.394284 9.160696 8.848597 3.751664 4.479658 2.522160 3.082640 0.000000 4.383442 4.416004 1.467261 7.416097 6.376875 7.081005 6.649473 6.625112 5.185378 5.136682 4.282631 7.819644 8.025650 6.802328 5.014154 5.617113 6.246853 4.903290 2.856385 3.767603 2.457144 4.128298 0.000000 6.802000 5.997017 6.359589 4.768943 6.220896 1.107674 2.184554 2.174892 2.920255 2.762992 3.059226 7.220548 8.560026 8.382347 4.145494 6.979414 4.867646 3.842823 4.265186 4.884419 5.051324 7.249905 6.948182 0.000000 7.598151 6.967670 7.567210 4.717198 6.598910 1.106018 2.175037 2.191612 3.508362 3.473052 3.948730 7.406675 8.829441 8.929871 4.700992 7.585326 5.154022 4.638960 5.347722 5.890448 6.182622 8.338249 8.181950 1.782494 0.000000 5.779325 7.074679 6.924645 2.835491 4.588522 2.180565 1.110716 2.861732 2.145012 3.461035 3.197550 5.407967 6.736443 6.931563 2.908924 5.630073 3.178330 4.837794 4.500350 5.792829 5.642253 8.298789 7.226213 3.093125 2.449764 0.000000 5.473487 7.468234 7.026907 2.323644 4.174150 2.202827 1.103881 3.501345 2.156969 3.921102 3.402897 4.928002 6.370176 6.495545 2.736625 5.248675 2.775651 5.304564 4.576071 6.140446 5.820360 8.607257 7.179557 2.509751 2.561876 1.743607 0.000000 8.015856 4.836770 6.232057 6.385847 7.733577 2.199084 3.501332 1.105480 3.990674 2.163995 3.436334 8.857788 10.090729 9.876391 5.372945 8.381357 6.369026 2.659431 4.586387 4.059778 4.858488 6.289260 7.226295 2.526877 2.541451 3.853277 4.367042 0.000000 7.234267 5.354009 6.267835 5.400085 6.757729 2.172891 2.776795 1.110885 3.268495 2.168814 3.056235 7.824330 9.012071 8.937784 4.520655 7.483747 5.408855 3.093718 4.335060 4.374472 4.880784 6.758529 7.079268 3.087303 2.509966 2.659251 3.811255 1.777052 0.000000 4.416512 10.598039 9.029061 2.495517 2.131827 6.833099 5.315148 7.692257 5.145872 7.623456 6.499161 1.100484 2.237356 3.375630 4.079260 3.258753 2.687584 8.880768 6.949664 9.223078 8.318513 11.376729 8.444080 7.243787 7.161190 5.074243 4.818244 8.751835 7.584300 0.000000 4.174819 10.708653 8.945479 2.873980 2.132897 7.020265 5.592204 8.039471 5.337776 7.860657 6.645470 1.106313 2.220774 2.965007 4.233857 3.012054 2.898009 9.085630 6.961708 9.331860 8.330284 11.402426 8.246347 7.161576 7.427272 5.693684 4.892106 9.045105 8.173168 1.777740 0.000000 4.035689 11.206270 9.174812 4.563498 2.894238 8.616841 7.082525 9.218193 6.463240 8.818096 7.542633 2.187462 1.104255 2.185832 5.154870 2.938930 4.136568 9.882229 7.572150 9.911721 8.797022 11.726449 8.297476 9.003286 9.126607 6.879481 6.786036 10.315560 9.087992 2.431795 3.083668 0.000000 4.566875 12.032775 9.900594 4.923091 3.327832 9.126996 7.629405 9.943393 7.103760 9.572764 8.255127 2.209665 1.102152 2.224458 5.797413 3.378824 4.635866 10.680035 8.282019 10.710536 9.548818 12.532697 8.944007 9.341069 9.608321 7.602386 7.105857 11.004766 9.967956 2.806582 2.446963 1.784481 0.000000 2.732491 10.372260 7.906311 5.534060 3.241472 8.964496 7.542631 9.411233 6.513233 8.648002 7.247589 3.384112 2.240720 1.101701 5.135417 2.172879 4.620945 9.481174 6.831622 9.179825 7.871073 10.616598 6.764634 9.150817 9.706339 7.630386 7.355373 10.467422 9.476218 4.193986 4.024363 2.442303 2.829033 0.000000 2.905225 10.531129 8.110129 5.113624 2.976339 8.597845 7.226985 9.278693 6.331115 8.594342 7.180200 2.952814 2.214145 1.107414 4.996195 2.152794 4.325256 9.509498 6.860729 9.286897 7.989272 10.835162 6.997740 8.611193 9.307660 7.496982 6.823923 10.290241 9.506980 4.009184 3.092790 3.082868 2.462565 1.779502 0.000000 2.082518 6.309260 4.556531 3.346124 2.569463 4.715417 3.536292 4.943917 2.149302 4.096376 2.691764 4.056133 4.739699 4.101483 1.090805 2.568981 2.150064 5.011682 2.572901 4.971847 3.891125 6.946968 4.130699 4.920364 5.637396 3.895139 3.796490 5.962610 5.159252 4.480908 4.559257 5.030825 5.743958 4.559119 4.600641 0.000000 7.932221 2.490862 4.576489 7.634953 8.362949 4.124495 4.989880 2.757826 4.702395 2.176801 3.447317 9.705978 10.688253 10.162634 5.898333 8.629229 7.217451 1.094989 3.881744 2.143724 3.423929 3.963879 5.861634 4.225535 4.825539 5.404500 5.958735 2.448093 3.228480 9.773811 10.026342 10.866514 11.683824 10.549001 10.577159 6.062420 0.000000 3.126749 4.679140 2.706338 5.021735 4.397194 4.888868 4.238342 4.728568 2.745228 3.437725 2.176206 5.885568 6.458918 5.546459 2.599604 4.086937 3.934975 3.878798 1.091993 3.432449 2.149857 5.157796 2.479198 4.866086 5.966559 4.832671 4.727900 5.543803 5.171016 6.380800 6.276421 6.781861 7.425683 5.840200 5.860516 1.915145 4.973172 0.000000 9.156196 2.041220 3.858701 10.689973 10.567727 8.083502 8.590801 6.900460 7.692775 5.722430 6.214892 12.055177 12.616630 11.640133 8.403666 10.249029 9.861258 4.384193 5.508463 3.354279 4.128950 1.101117 5.198630 7.943487 8.967746 9.104120 9.466915 6.747512 7.338920 12.402278 12.456355 12.788275 13.617470 11.705429 11.935731 8.001179 4.336206 6.235447 0.000000 7.703235 2.136553 2.508022 9.689420 9.285338 7.763310 7.948251 6.658510 6.828653 5.287565 5.419961 10.773142 11.190860 10.169197 7.304469 8.838156 8.739869 4.172982 4.462140 2.869121 3.096226 1.101701 3.721821 7.731327 8.739932 8.397553 8.811929 6.798980 6.999033 11.153232 11.263489 11.303268 12.203352 10.136719 10.517980 6.742547 4.519565 5.013303 1.811757 0.000000 7.855863 2.136471 2.558321 9.714081 9.401346 7.520026 7.862145 6.599522 6.815293 5.245373 5.396453 10.886885 11.404443 10.332140 7.374603 8.984540 8.805216 4.130609 4.454546 2.854882 3.103165 1.102244 3.780989 7.234660 8.510178 8.517796 8.606324 6.619833 7.201285 11.354981 11.210315 11.685035 12.351790 10.428712 10.512638 6.888281 4.464009 5.005703 1.811104 1.797917 0.000000 3.708926 4.903736 2.136088 6.911355 5.734942 7.028772 6.406504 6.589396 4.896039 5.158167 4.172038 7.160017 7.281637 6.102176 4.541061 4.935181 5.703240 5.105235 2.829429 4.116941 2.769727 4.770139 1.106555 7.049312 8.104331 6.844018 6.948861 7.312603 6.893594 7.738572 7.704970 7.447186 8.242021 5.984720 6.436698 3.565955 6.106505 2.282044 5.837212 4.213731 4.625739 0.000000 4.004778 4.918947 2.135582 7.008982 5.953518 6.842271 6.378526 6.609718 4.945423 5.183550 4.204316 7.363693 7.620881 6.365758 4.706459 5.199338 5.855167 5.125990 2.853161 4.136801 2.788404 4.752016 1.106742 6.579846 7.943408 7.071779 6.763417 7.225767 7.180044 8.070861 7.662100 8.031267 8.472875 6.448914 6.415433 3.868533 6.122897 2.278344 5.822698 4.550225 4.226824 1.805796 0.000000 5.143887 4.855015 2.048362 8.461700 7.288396 8.144626 7.747743 7.633911 6.285174 6.127260 5.355526 8.694166 8.765921 7.456214 6.079496 6.403573 7.268306 5.743108 3.929469 4.483579 3.333356 4.228461 1.100073 7.983015 9.246504 8.318218 8.273560 8.177011 8.083632 9.361846 9.127139 9.020203 9.649298 7.299878 7.600277 5.155897 6.624092 3.573173 5.208637 3.711299 3.801069 1.806540 1.805288 0.000000 C18H21NO4 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,6,13,8,7,14,12,18,15,19,10,9,11,20,21,16,17,5,1,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:44O1OOO1NCCCC3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s5;s12;s13;s9;s1s5s14;s4s5s15;s10;s11;s2s18;s3s19s20;s2;s3;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4115952 0.1384892 0.1048669 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= 16290 NPrTT= 83167 LenC2= 13648 LenP2D= 42405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.37957018557 -1052.49471811438 -0.115147928814 -1052.59817657235 -0.103458457968 -1051.98717718563 0.610999386721 -1052.77073118306 -0.783553997426 -1052.80306062462 -0.032329441561 -1052.81115145073 -0.008090826113 -1052.81226907829 -0.001117627556 -1052.81231088206 -0.000041803773 -1052.81232421636 -0.000013334301 -1052.81256520076 -0.000240984401 -1052.81257097923 -0.000005778473 -1052.81256816504 0.000002814198 -1052.81257137431 -0.000003209272 -1052.81257146938 -0.000000095072 -1052.81257147118 -0.000000001799 -1052.81257147149 -0.000000000306 -1052.81257147151 -0.000000000019 -1052.81257147150 0.000000000001 -1052.81257147 19 1.047725532461e+03 -6.220880632976e+03 2.238344245568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.49D+03 3.42D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 5.41D+02 4.61D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.57D+00 8.34D-02. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 7.87D-04 1.84D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.92D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 7.88D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.07D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.370 -10.946 253.962 -4.975 -3.656 119.274 755.861 -68.542 483.681 -18.292 -10.899 199.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6287.600S 2018-04-18T01:43:29.000+02:00 -18.79504 -18.79307 -18.75036 -18.73499 -14.04501 -10.01245 -10.00126 -9.97128 -9.96765 -9.94990 -9.94181 -9.93882 -9.92752 -9.91610 -9.91522 -9.91253 -9.91161 -9.90426 -9.89873 -9.89547 -9.88970 -9.88794 -9.88754 -0.97540 -0.96293 -0.95883 -0.94001 -0.86134 -0.79000 -0.74393 -0.73178 -0.71191 -0.68306 -0.67712 -0.65698 -0.64609 -0.62615 -0.62053 -0.57987 -0.55894 -0.55555 -0.54581 -0.52480 -0.49106 -0.47615 -0.45987 -0.45686 -0.44656 -0.43535 -0.43139 -0.41703 -0.41589 -0.40660 -0.39980 -0.39654 -0.39055 -0.38745 -0.38152 -0.37483 -0.37201 -0.36520 -0.36050 -0.35216 -0.34907 -0.34759 -0.34435 -0.34111 -0.32914 -0.32468 -0.31986 -0.30583 -0.30060 -0.29960 -0.28735 -0.28232 -0.27684 -0.27062 -0.26719 -0.22826 -0.22583 -0.21289 -0.20232 -0.20102 -0.17414 -0.09249 -0.04283 -0.02548 -0.00039 0.02521 0.05254 0.05662 0.07242 0.07641 0.08722 0.10016 0.10029 0.10304 0.11305 0.11526 0.12007 0.12103 0.13082 0.13533 0.14004 0.14371 0.15749 0.15929 0.16110 0.16611 0.16861 0.17326 0.17705 0.18243 0.18530 0.18571 0.18834 0.19668 0.20167 0.20492 0.20984 0.21714 0.21816 0.21930 0.22268 0.23136 0.23738 0.24502 0.24841 0.25121 0.25249 0.26234 0.26581 0.27023 0.27428 0.27738 0.27898 0.28324 0.29333 0.29824 0.30178 0.30986 0.31201 0.31388 0.32395 0.32771 0.33097 0.34135 0.34646 0.34966 0.36155 0.36672 0.37263 0.37515 0.37999 0.38846 0.39230 0.39508 0.40578 0.40966 0.41444 0.42029 0.42923 0.43088 0.43540 0.44264 0.45007 0.46249 0.47139 0.47781 0.48377 0.49192 0.50399 0.51275 0.52079 0.52391 0.53827 0.54684 0.55161 0.55862 0.57700 0.59298 0.60406 0.61420 0.62840 0.63989 0.64947 0.66744 0.67818 0.71354 0.72576 0.74167 0.74265 0.75899 0.76292 0.77926 0.78625 0.80727 0.81718 0.83584 0.84443 0.86348 0.87086 0.88055 0.89322 0.90234 0.91743 0.92141 0.94595 0.96065 0.96749 0.97006 0.98691 1.00669 1.01412 1.02958 1.04127 1.04498 1.05397 1.05926 1.06472 1.08692 1.08958 1.10433 1.11087 1.11553 1.12391 1.13586 1.15675 1.16216 1.16893 1.18256 1.18863 1.21781 1.23341 1.25141 1.26290 1.29235 1.32270 1.36076 1.37640 1.39793 1.43263 1.44110 1.46595 1.50919 1.70472 1.73696 1.77543 1.79978 22.29434 22.40502 22.48428 22.51962 22.52618 22.53081 22.54333 22.59514 22.60177 22.61219 22.64264 22.65140 22.67181 22.69298 22.73473 22.74369 22.79837 22.82436 31.50616 41.55083 41.55406 41.56284 41.56911 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262855 -0.267235 -0.288894 -0.274152 -0.237670 -0.440048 -0.505553 -0.572255 0.340181 0.433036 0.142643 -0.356279 -0.444556 -0.524219 -0.456255 0.202884 0.211136 -0.595899 -0.497165 0.200893 0.184439 -0.493698 -0.537795 0.213418 0.211164 0.228966 0.270563 0.227942 0.219235 0.264620 0.240220 0.234122 0.231190 0.255835 0.246510 0.269698 0.260962 0.263743 0.224627 0.236530 0.232944 0.238209 0.231074 0.237747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.262855 -0.267235 -0.288894 -0.274152 -0.237670 -0.015466 -0.006025 -0.125078 0.340181 0.433036 0.142643 0.148561 0.020757 -0.021874 -0.186557 0.202884 0.211136 -0.334938 -0.233422 0.200893 0.184439 0.200403 0.169235 0.00000 -3.99698897e-01 -1.02731194e+00 8.83404052e-02 3.82370254e+02 -1.09463615e+01 2.53962195e+02 -4.97468565e+00 -3.65626447e+00 1.19274041e+02 -36.1169 -6.3119 -0.0006 -0.0002 0.0004 0.6913 4.7623 23.9344 35.2303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.1132 23.6628 35.2198 47.5632 55.7532 77.7830 85.8201 114.3670 125.1525 147.6679 156.4065 165.9451 191.1303 205.0977 209.2451 216.9886 242.9096 260.4770 275.7254 290.5360 311.9980 335.7899 360.2783 378.3530 390.8949 436.0391 443.3391 455.4367 496.0011 525.7658 535.6208 556.7135 567.5513 619.8313 625.7392 644.5415 667.2697 694.5800 703.9682 714.6770 739.3686 756.0508 800.3101 836.9382 846.0693 864.2987 880.8420 890.8064 898.7321 903.0584 913.1274 924.2367 941.6368 981.4839 990.4473 1016.8431 1034.3771 1060.3445 1069.2864 1083.9802 1100.1282 1107.7324 1109.4454 1125.8710 1142.3687 1152.1100 1157.6001 1162.7104 1185.3661 1188.7989 1194.0140 1195.8889 1216.4049 1227.7674 1237.6507 1252.5572 1281.8325 1287.3593 1299.5844 1317.7145 1319.8170 1331.4635 1349.5961 1351.3119 1367.4192 1400.9390 1416.9241 1430.9949 1440.3926 1448.2350 1453.0984 1457.4207 1459.4307 1462.3809 1467.9278 1473.3733 1475.2341 1478.4101 1493.9636 1504.0819 1541.0366 1561.5320 1594.4878 1618.3159 1630.5817 2956.9913 2967.3797 2968.3679 2989.3654 3001.9427 3003.2297 3006.2829 3022.8976 3036.0144 3047.6802 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