Gaussian 09 GINC-KIMIK2029 CBGUSER 000246822 EM64L-G09RevD.01 29-Jan-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6119.inp" -scrdir="/scratch/" chk=000246822.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 000246822 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 10 11 5 10 11 14 7 8 10 25 9 11 26 12 27 13 28 13 29 30 15 31 16 18 17 19 20 22 21 32 23 33 21 34 35 24 36 24 37 38 1.4724 1.4722 1.1957 1.2051 1.3751 1.458 1.4418 1.3035 1.5646 1.568 1.5259 1.1077 1.5681 1.5207 1.1078 1.5337 1.0913 1.5336 1.0911 1.3445 1.0717 1.0717 1.4787 1.1074 1.4421 1.3806 1.42 1.4318 1.4314 1.4319 1.4224 1.094 1.3723 1.092 1.3714 1.0893 1.0896 1.3718 1.0892 1.4249 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 10 4 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 4 3 3 4 8 8 13 9 9 12 5 5 15 14 14 16 15 15 17 16 16 20 15 15 21 16 16 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 11 11 14 8 10 25 10 25 25 9 11 26 11 26 26 6 12 27 12 27 27 7 13 28 13 28 28 4 6 6 4 7 7 13 29 29 12 30 30 15 31 31 16 18 18 17 19 19 20 22 22 21 32 32 23 33 33 21 34 34 20 35 35 24 36 36 24 37 37 23 38 38 97.1231 117.8138 128.9741 113.1837 121.4255 101.794 106.7546 113.4945 112.3218 112.153 110.0154 101.863 105.8815 113.6298 112.6144 112.1191 110.363 100.4038 100.3324 108.921 106.2422 117.7991 119.9868 100.3612 100.3455 108.9598 106.2273 117.7912 119.9964 125.8405 127.7466 106.4084 124.3341 128.0163 107.6298 106.3436 122.8541 130.8019 106.337 122.8633 130.7994 118.2199 126.4112 115.3675 118.9 121.0443 120.0522 118.6529 122.823 118.5236 119.7598 119.4704 120.7698 120.7693 120.5173 118.7127 120.8786 118.8759 120.2455 120.393 118.6803 120.9266 120.3725 118.5818 121.0456 120.5819 118.5525 120.8656 120.4408 120.7819 118.7773 120.1046 121.0394 118.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 11 5 5 11 11 5 5 10 10 4 4 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 8 8 25 25 6 6 6 11 11 11 26 26 26 6 6 9 9 26 26 1 1 6 6 27 27 1 1 7 7 28 28 8 8 29 29 5 5 31 31 14 14 18 18 14 14 16 16 15 15 19 19 15 15 17 17 16 16 22 22 16 16 20 20 15 15 32 32 16 16 33 33 17 17 34 34 17 17 36 36 19 19 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 8 9 9 9 5 5 10 10 10 10 11 11 11 11 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 6 12 27 7 13 28 14 14 2 6 2 6 3 7 3 7 15 31 9 11 26 9 11 26 9 11 26 1 12 27 1 12 27 1 12 27 2 4 2 4 2 4 1 13 28 1 13 28 1 13 28 3 4 3 4 3 4 13 29 13 29 13 29 12 30 12 30 12 30 9 30 9 30 16 18 16 18 17 19 17 19 21 32 21 32 20 22 20 22 23 33 23 33 21 34 21 34 24 36 24 36 20 35 20 35 24 37 24 37 18 35 18 35 23 38 23 38 22 38 22 38 58.5179 -50.2984 -177.1362 -58.4921 50.301 177.1763 -172.5673 5.3475 1.3444 -177.9298 -176.8923 3.8335 -0.3547 178.1356 177.6391 -3.8706 -179.5818 -0.0331 -0.0078 117.9146 -120.796 -117.9164 0.006 121.2954 120.7094 -121.3682 -0.0788 -35.2014 68.8874 -153.2029 78.6318 -177.2794 -39.3698 -156.8514 -52.7626 85.1471 178.5498 -2.1943 67.7961 -112.948 -57.8934 121.3625 35.217 -68.8672 153.233 -77.7631 178.1527 40.2529 157.053 52.9688 -84.931 -179.3588 2.2236 -68.8687 112.7137 57.2665 -121.1511 32.0478 -147.767 -72.0929 108.0923 151.1095 -28.7052 -32.0485 147.7575 72.0472 -108.1468 -151.1746 28.6314 -0.0045 -179.7892 179.7899 0.0052 156.5193 -24.1562 -23.0788 156.2457 179.2675 -0.9962 -0.0639 179.6724 -179.1788 1.112 0.138 -179.5712 -0.0799 179.8317 -179.8276 0.084 -179.7919 0.2538 -0.0554 179.9904 0.1533 -179.9082 -179.7571 0.1813 -0.0823 179.9573 179.8284 -0.1321 -0.0657 -179.999 179.6487 -0.2847 0.0222 -179.9811 179.9758 -0.0276 -0.0813 179.8503 179.9816 -0.0867 0.0486 -179.9631 -179.9919 -0.0036 -0.0185 179.9929 179.9847 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12160 LenP2D= 38723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.08D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00448 0.00764 0.00893 0.01003 0.01331 0.01478 0.01631 0.01666 0.01687 0.01711 0.01780 0.01861 0.01896 0.01936 0.01967 0.01993 0.02060 0.02087 0.02102 0.02126 0.02174 0.02237 0.02274 0.02696 0.02840 0.03020 0.03440 0.04172 0.04464 0.04653 0.04779 0.05160 0.05173 0.05456 0.06822 0.07515 0.07830 0.08695 0.11631 0.12280 0.12941 0.14799 0.15887 0.15903 0.15993 0.15998 0.16000 0.16001 0.16001 0.16055 0.16204 0.16867 0.19995 0.21999 0.22081 0.22145 0.22598 0.22837 0.23231 0.23588 0.23941 0.24692 0.24910 0.25006 0.25105 0.25923 0.26240 0.27580 0.27953 0.28891 0.29535 0.30102 0.30694 0.32810 0.32844 0.32890 0.34002 0.34363 0.34640 0.34676 0.34739 0.34868 0.34897 0.34907 0.34946 0.35066 0.35304 0.37017 0.37025 0.37319 0.37462 0.38708 0.39647 0.39827 0.40734 0.41345 0.42277 0.43034 0.47875 0.48602 0.49742 0.50516 0.51889 0.58286 0.71217 0.84115 1.04643 RFO step: Lambda=-3.34600712D-07. 1 2 3 0.00162502 0.00000120 0.00000000 0.00000069 0.00000024 0.00000024 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 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 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 2.82684 2.82674 2.35057 2.37539 2.64578 2.72697 2.69587 2.50064 2.94270 3.00188 2.88591 2.08019 2.99929 2.88584 2.08041 2.89708 2.07111 2.89645 2.07137 2.57414 2.06194 2.06190 2.77979 2.06890 2.74556 2.66544 2.74580 2.71480 2.70658 2.71177 2.68331 2.06832 2.64062 2.06749 2.64322 2.07237 2.06932 2.63529 2.07227 2.70206 2.07032 2.06974 1.65697 2.04061 2.27876 1.96345 2.08281 1.77430 1.84697 2.01433 1.95379 1.95155 1.91762 1.77790 1.84418 2.01465 1.94741 1.95642 1.91745 1.74924 1.78303 1.93043 1.85385 2.01939 2.08474 1.74585 1.78388 1.93037 1.85703 2.01912 2.08402 2.18614 2.21673 1.88030 2.19200 2.20137 1.88979 1.84958 2.18257 2.24900 1.84876 2.18342 2.24903 2.07286 2.12899 2.08134 2.10340 2.09072 2.08907 2.06679 2.15975 2.05664 2.08938 2.08810 2.10570 2.11714 2.06000 2.10604 2.11519 2.10145 2.06654 2.10761 2.07268 2.10290 2.09638 2.08710 2.09971 2.11118 2.06888 2.10313 2.10694 2.08932 2.08692 2.08831 2.10335 2.09152 1.04476 -0.86147 -3.09882 -1.04715 0.86167 3.09866 -3.11107 -0.00121 -0.02112 3.11442 -3.13662 -0.00109 0.01825 -3.11799 3.12922 -0.00702 -3.13861 0.00327 -0.00567 2.03101 -2.12977 -2.04894 -0.01225 2.11015 2.10980 -2.13670 -0.01430 -0.63574 1.21404 -2.71140 1.32843 -3.10498 -0.74723 -2.79439 -0.94462 1.41313 -3.13932 0.00847 1.22546 -1.90993 -0.95382 2.19396 0.64517 -1.20517 2.71844 -1.31518 3.11766 0.75808 2.80900 0.95866 -1.40092 -3.12429 0.01191 -1.20599 1.93021 0.97489 -2.17209 0.56310 -2.64191 -1.26221 1.81596 2.69847 -0.50653 -0.56243 2.64182 1.26045 -1.81848 -2.69797 0.50628 -0.00047 3.07528 -3.07539 0.00036 -3.13565 0.00679 0.00566 -3.13509 -3.13879 0.00412 0.00196 -3.13831 3.13928 -0.00255 -0.00147 3.13988 -0.00100 3.14137 3.13936 -0.00146 3.14116 0.00097 0.00088 -3.13932 -0.00050 -3.14115 3.14031 -0.00035 0.00098 3.14147 -3.13982 0.00066 -0.00005 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0.00002 -0.00014 -0.00002 0.00000 0.00001 0.00025 0.00026 0.00004 0.00006 0.00025 0.00027 -0.00015 -0.00015 -0.00004 -0.00004 -0.00013 -0.00006 -0.00024 -0.00018 0.00016 0.00009 0.00014 0.00007 0.00010 0.00007 0.00035 0.00032 -0.00029 -0.00020 -0.00016 0.00007 0.00017 -0.00024 -0.00022 0.00002 -0.00007 -0.00028 0.00003 -0.00013 -0.00004 -0.00005 -0.00005 -0.00009 -0.00013 -0.00012 -0.00037 0.00010 0.00000 0.00003 0.00009 -0.00003 -0.00011 -0.00010 -0.00020 0.00003 -0.00002 -0.00007 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00019 -0.00004 -0.00004 -0.00013 0.00024 -0.00004 -0.00020 -0.00026 0.00003 -0.00011 0.00009 -0.00026 0.00011 0.00011 -0.00011 -0.00012 0.00029 0.00005 -0.00017 0.00005 -0.00002 0.00002 -0.00020 0.00020 0.00002 -0.00002 0.00000 0.00004 -0.00025 0.00010 0.00006 0.00004 0.00008 -0.00029 0.00021 -0.00006 -0.00017 0.00023 0.00000 0.00010 -0.00010 0.00001 0.00007 -0.00007 -0.00021 0.00007 0.00014 0.00018 -0.00030 0.00013 -0.00008 0.00012 -0.00004 -0.00008 -0.00005 0.00013 -0.00012 -0.00012 0.00023 0.00004 0.00005 -0.00009 0.00010 0.00005 -0.00015 0.00005 0.00010 -0.00015 0.00004 0.00014 -0.00017 -0.00003 -0.00010 0.00013 0.00004 -0.00018 0.00013 0.00014 -0.00007 0.00005 -0.00014 -0.00003 -0.00010 -0.00087 -0.00114 -0.00064 -0.00097 -0.00042 -0.00075 0.00158 0.00120 0.00133 0.00094 -0.00011 -0.00060 0.00001 -0.00002 0.00013 0.00033 0.00029 0.00045 0.00022 0.00018 0.00034 -0.00011 -0.00004 0.00014 -0.00032 -0.00026 -0.00007 -0.00029 -0.00023 -0.00004 -0.00009 0.00024 0.00005 0.00038 0.00001 0.00034 0.00010 0.00004 -0.00017 0.00027 0.00021 0.00000 0.00030 0.00023 0.00003 -0.00112 -0.00073 -0.00128 -0.00089 -0.00143 -0.00104 0.00019 0.00019 0.00015 0.00015 -0.00007 -0.00007 0.00007 -0.00011 0.00011 -0.00007 0.00033 0.00015 -0.00016 0.00004 -0.00017 0.00003 -0.00028 -0.00053 0.00020 -0.00006 -0.00062 -0.00069 -0.00036 -0.00043 0.00047 0.00026 0.00021 0.00001 0.00025 0.00024 0.00032 0.00031 -0.00024 -0.00048 -0.00031 -0.00055 0.00002 -0.00005 0.00002 -0.00005 -0.00007 0.00001 -0.00008 0.00001 0.00006 0.00004 0.00027 0.00025 0.00006 0.00010 0.00030 0.00034 -0.00018 -0.00016 -0.00011 -0.00009 -0.00018 -0.00011 -0.00027 -0.00020 0.00019 0.00012 0.00015 0.00008 2.82694 2.82681 2.35092 2.37571 2.64549 2.72677 2.69572 2.50071 2.94287 3.00164 2.88569 2.08021 2.99922 2.88556 2.08044 2.89695 2.07107 2.89640 2.07133 2.57405 2.06181 2.06178 2.77941 2.06900 2.74556 2.66547 2.74590 2.71478 2.70647 2.71166 2.68311 2.06835 2.64060 2.06742 2.64319 2.07232 2.06929 2.63525 2.07223 2.70187 2.07028 2.06970 1.65684 2.04085 2.27871 1.96324 2.08255 1.77432 1.84686 2.01442 1.95353 1.95167 1.91772 1.77780 1.84406 2.01495 1.94746 1.95625 1.91750 1.74922 1.78305 1.93023 1.85405 2.01941 2.08472 1.74585 1.78392 1.93012 1.85713 2.01918 2.08405 2.18622 2.21644 1.88050 2.19195 2.20120 1.89003 1.84958 2.18267 2.24890 1.84877 2.18349 2.24896 2.07265 2.12906 2.08148 2.10358 2.09041 2.08919 2.06671 2.15987 2.05660 2.08930 2.08805 2.10584 2.11702 2.05989 2.10628 2.11524 2.10150 2.06645 2.10771 2.07272 2.10275 2.09643 2.08720 2.09956 2.11122 2.06901 2.10295 2.10691 2.08922 2.08705 2.08836 2.10318 2.09165 1.04490 -0.86154 -3.09877 -1.04730 0.86164 3.09857 -3.11193 -0.00234 -0.02176 3.11345 -3.13704 -0.00183 0.01983 -3.11679 3.13055 -0.00608 -3.13872 0.00267 -0.00566 2.03099 -2.12964 -2.04861 -0.01196 2.11060 2.11002 -2.13652 -0.01396 -0.63585 1.21400 -2.71126 1.32810 -3.10524 -0.74731 -2.79469 -0.94484 1.41309 -3.13941 0.00871 1.22551 -1.90955 -0.95382 2.19431 0.64528 -1.20513 2.71827 -1.31491 3.11787 0.75808 2.80930 0.95890 -1.40089 -3.12541 0.01118 -1.20727 1.92932 0.97346 -2.17314 0.56328 -2.64172 -1.26207 1.81611 2.69840 -0.50660 -0.56236 2.64171 1.26056 -1.81855 -2.69764 0.50643 -0.00062 3.07533 -3.07556 0.00039 -3.13593 0.00625 0.00586 -3.13514 -3.13941 0.00343 0.00160 -3.13874 3.13975 -0.00229 -0.00126 3.13988 -0.00075 -3.14157 3.13967 -0.00115 3.14093 0.00048 0.00057 -3.13987 -0.00048 -3.14120 3.14033 -0.00039 0.00091 3.14148 -3.13990 0.00067 0.00001 3.14136 -3.14112 0.00023 0.00026 -3.14086 3.14073 -0.00039 0.00087 -3.14048 3.14158 0.00023 -0.00007 3.14106 -3.14061 0.00051 -0.00053 3.14153 3.14059 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000028 0.007151 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.124512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 10 11 5 10 11 14 7 8 10 25 9 11 26 12 27 13 28 13 29 30 15 31 16 18 17 19 20 22 21 32 23 33 21 34 35 24 36 24 37 38 1.4959 1.4958 1.2439 1.257 1.4001 1.443 1.4266 1.3233 1.5572 1.5885 1.5272 1.1008 1.5872 1.5271 1.1009 1.5331 1.096 1.5327 1.0961 1.3622 1.0911 1.0911 1.471 1.0948 1.4529 1.4105 1.453 1.4366 1.4323 1.435 1.4199 1.0945 1.3974 1.0941 1.3987 1.0966 1.095 1.3945 1.0966 1.4299 1.0956 1.0953 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 8 5 5 10 4 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 4 3 3 4 8 8 13 9 9 12 5 5 15 14 14 16 15 15 17 16 16 20 15 15 21 16 16 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 11 11 14 8 10 25 10 25 25 9 11 26 11 26 26 6 12 27 12 27 27 7 13 28 13 28 28 4 6 6 4 7 7 13 29 29 12 30 30 15 31 31 16 18 18 17 19 19 20 22 22 21 32 32 23 33 33 21 34 34 20 35 35 24 36 36 24 37 37 23 38 38 94.9372 116.9184 130.5632 112.4973 119.3362 101.6597 105.8234 115.4127 111.944 111.8157 109.8714 101.8664 105.6638 115.4312 111.5783 112.0945 109.862 100.2243 102.1602 110.6053 106.218 115.7023 119.4467 100.0297 102.2088 110.6019 106.4 115.6872 119.4053 125.2565 127.0093 107.7332 125.5926 126.1293 108.2773 105.9731 125.0521 128.8583 105.926 125.1006 128.8596 118.766 121.9822 119.2519 120.5162 119.7891 119.6946 118.4185 123.7447 117.8367 119.7128 119.6393 120.6479 121.3032 118.0294 120.6673 121.1917 120.4044 118.4038 120.757 118.7556 120.4873 120.1137 119.582 120.3044 120.9617 118.538 120.5003 120.719 119.7091 119.5719 119.6515 120.5133 119.8352 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 11 5 5 11 11 5 5 10 10 4 4 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 8 8 25 25 6 6 6 11 11 11 26 26 26 6 6 9 9 26 26 1 1 6 6 27 27 1 1 7 7 28 28 8 8 29 29 5 5 31 31 14 14 18 18 14 14 16 16 15 15 19 19 15 15 17 17 16 16 22 22 16 16 20 20 15 15 32 32 16 16 33 33 17 17 34 34 17 17 36 36 19 19 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 8 9 9 9 5 5 10 10 10 10 11 11 11 11 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 6 12 27 7 13 28 14 14 2 6 2 6 3 7 3 7 15 31 9 11 26 9 11 26 9 11 26 1 12 27 1 12 27 1 12 27 2 4 2 4 2 4 1 13 28 1 13 28 1 13 28 3 4 3 4 3 4 13 29 13 29 13 29 12 30 12 30 12 30 9 30 9 30 16 18 16 18 17 19 17 19 21 32 21 32 20 22 20 22 23 33 23 33 21 34 21 34 24 36 24 36 20 35 20 35 24 37 24 37 18 35 18 35 23 38 23 38 22 38 22 59.8605 -49.3584 -177.5493 -59.9975 49.37 177.5403 -178.251 -0.0691 -1.21 178.443 -179.7152 -0.0622 1.0458 -178.6475 179.2912 -0.4021 -179.8292 0.1874 -0.3249 116.3685 -122.0269 -117.3954 -0.702 120.9026 120.8827 -122.4238 -0.8192 -36.4253 69.5593 -155.3517 76.1132 -177.9022 -42.8132 -160.107 -54.1225 80.9665 -179.8696 0.4853 70.214 -109.4312 -54.6501 125.7047 36.9658 -69.0509 155.755 -75.3543 178.629 43.4349 160.9441 54.9274 -80.2667 -179.0088 0.6824 -69.0982 110.593 55.857 -124.4518 32.2631 -151.3702 -72.3195 104.0471 154.6112 -29.0222 -32.225 151.3652 72.2186 -104.1912 -154.5823 29.0078 -0.0269 176.2008 -176.2069 0.0207 -179.6596 0.3888 0.3243 -179.6273 -179.8392 0.2362 0.1125 -179.8121 179.8676 -0.1464 -0.0844 179.9016 -0.0573 -180.0125 179.8718 -0.0834 179.9754 0.0553 0.0504 -179.8697 -0.0285 -179.9747 179.9263 -0.0199 0.0564 179.9927 -179.8984 0.0379 -0.0027 179.9841 -179.9884 -0.0015 0.0115 -179.9635 179.9332 -0.0418 0.0598 -179.9269 180.0051 0.0184 0.0065 179.9755 -179.9286 0.0405 -0.0411 179.9896 179.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821162 0.000000 3.828037 4.653047 0.000000 3.340458 2.365765 2.343310 0.000000 4.479182 2.810683 2.987316 1.375101 0.000000 2.336782 2.447841 3.642175 2.389736 3.685644 0.000000 2.335936 3.648126 2.454018 2.391494 3.741364 1.564614 0.000000 1.472434 3.178575 4.520507 3.472663 4.686398 1.568002 2.430953 0.000000 1.472157 4.519955 3.196750 3.474869 4.748659 2.432225 1.568109 2.207463 0.000000 3.018058 1.195712 3.566125 1.457950 2.426403 1.525895 2.480491 2.569913 3.464636 0.000000 3.008463 3.562440 1.205139 1.441779 2.542363 2.462246 1.520679 3.448611 2.570080 2.420622 0.000000 2.308759 4.546866 5.202372 4.654553 5.971430 2.481152 2.873450 1.533697 2.306455 3.866710 4.260895 0.000000 2.308729 5.192652 4.565371 4.655556 6.001312 2.874328 2.480955 2.306598 1.533646 4.270829 3.864550 1.344492 0.000000 5.204364 4.107687 2.865953 2.336458 1.303475 4.722689 4.413038 5.676196 5.313355 3.636580 2.963398 6.880982 6.702184 0.000000 6.536627 5.000526 4.279024 3.678180 2.389270 6.052683 5.873156 6.979681 6.760111 4.805744 4.439813 8.262860 8.150910 1.478746 0.000000 7.648145 6.366982 4.860406 4.824091 3.656270 7.208151 6.811692 8.189360 7.695923 6.074406 5.312775 9.381806 9.123818 2.515432 1.442067 0.000000 8.917602 7.377103 6.277307 6.091234 4.827034 8.473511 8.179635 9.430915 9.057658 7.242576 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6.139935 5.357188 9.371599 9.097506 2.538736 1.452887 0.000000 8.763954 7.461766 6.348012 6.171788 4.902201 8.566841 8.262322 9.407726 9.020335 7.321523 6.761783 10.693616 10.485358 3.851972 2.496295 1.453016 0.000000 6.950512 4.857186 5.396093 4.208868 2.809296 6.439200 6.575611 7.276847 7.453677 5.005936 5.268438 8.682989 8.775189 2.492974 1.410491 2.476025 2.843603 0.000000 7.514582 7.124855 4.502220 5.191563 4.320632 7.495779 6.789038 8.344299 7.444848 6.579333 5.271804 9.412764 8.934525 2.998748 2.548260 1.436612 2.474786 3.815229 0.000000 9.108289 7.299432 7.112448 6.456472 5.079681 8.783190 8.729154 9.601590 9.538014 7.400715 7.299996 10.982491 10.948215 4.325264 2.854563 2.495123 1.432262 2.442467 3.788396 0.000000 8.303919 6.125454 6.715857 5.628700 4.229235 7.839362 7.993815 8.643830 8.848075 6.383487 6.668495 10.072813 10.181804 3.806360 2.467170 2.868391 2.461068 1.419945 4.303624 1.398734 0.000000 9.867491 8.833382 7.219536 7.385287 6.191560 9.781691 9.331799 10.612525 10.029007 8.612631 7.808160 11.840789 11.522257 5.034763 3.810760 2.496559 1.435006 4.278605 2.833608 2.491193 3.771723 0.000000 8.762161 8.521407 5.662765 6.568043 5.717263 8.839710 8.045265 9.663495 8.631116 7.967289 6.549313 10.683252 10.122377 4.395908 3.818632 2.468968 2.840211 4.943942 1.397357 4.272471 5.131380 2.441765 0.000000 9.873926 9.299141 6.941970 7.558914 6.533488 9.907478 9.245682 10.731918 9.866717 8.896905 7.726499 11.843291 11.368911 5.257354 4.323725 2.871801 2.462322 5.139009 2.457323 3.768879 4.923178 1.394536 1.429869 0.000000 3.341065 2.809146 4.450046 3.178269 4.412748 1.100787 2.260054 2.243837 3.246086 2.164894 3.268233 2.707851 3.275974 5.490540 6.784942 8.012915 9.265255 7.054883 8.257356 9.423516 8.430608 10.499066 9.601308 10.653447 0.000000 3.341582 4.430641 2.811509 3.163823 4.489719 2.260369 1.100907 3.252174 2.246222 3.260762 2.164832 3.289505 2.720880 5.045312 6.498693 7.391563 8.798510 7.243618 7.197983 9.331318 8.649675 9.807919 8.393948 9.639621 2.502395 0.000000 2.143092 3.021445 5.347187 3.888511 4.887558 2.287951 3.419994 1.095983 3.220211 2.805396 4.207059 2.281121 3.297066 5.999352 7.158690 8.420194 9.584052 7.275004 8.773843 9.628707 8.577775 10.847610 10.116076 11.089246 2.796082 4.270916 0.000000 2.143109 5.364053 2.991761 3.889055 5.027435 3.423374 2.286644 3.220331 1.096122 4.225634 2.800014 3.296008 2.280466 5.338097 6.732199 7.446177 8.853796 7.605375 7.084656 9.508902 8.962158 9.744330 8.167528 9.452736 4.266028 2.794275 4.158881 0.000000 3.369584 5.139705 6.264391 5.555853 6.853806 3.250154 3.851104 2.337157 3.388390 4.609208 5.267273 1.091133 2.216105 7.847433 9.195304 10.352962 11.652829 9.527870 10.443920 11.875664 10.904219 12.833308 11.730092 12.874823 3.145173 4.103616 2.738594 4.342151 0.000000 3.370201 6.270438 5.132615 5.556166 6.919966 3.850131 3.253395 3.389302 2.337322 5.272925 4.611942 2.216097 1.091110 7.527214 8.981253 9.850601 11.267007 9.695814 9.564657 11.812076 11.105379 12.238177 10.686323 11.986777 4.087776 3.160404 4.343134 2.738366 2.731330 0.000000 5.064723 4.775077 2.158483 2.605514 2.117635 4.850693 4.185263 5.760488 4.972904 4.037145 2.658431 6.816592 6.422085 1.094817 2.221797 2.759706 4.202817 3.475015 2.650218 4.966757 4.683971 5.162459 3.991733 5.088247 5.629536 4.683376 6.258707 4.819382 7.827256 7.127032 0.000000 6.443726 3.936705 5.385289 3.754844 2.436086 5.776874 6.146619 6.592125 7.055436 4.278153 5.003728 8.034591 8.274159 2.673726 2.153687 3.458125 3.938067 1.094508 4.696175 3.436668 2.190794 5.373073 5.916005 6.206689 6.331123 6.857812 6.492136 7.353774 8.809516 9.243520 3.762395 0.000000 6.731578 6.711230 3.522019 4.573057 3.959685 6.756219 5.903433 7.600128 6.523373 6.006718 4.417548 8.567501 8.000385 2.680702 2.809865 2.202671 3.476876 4.207584 1.094066 4.689326 4.977077 3.927143 2.145702 3.437449 7.530502 6.263862 8.128752 6.114796 9.612226 8.576471 1.969942 4.908706 0.000000 10.160075 8.269844 8.198573 7.535943 6.151273 9.844677 9.821756 10.645992 10.622458 8.439400 8.396372 12.045041 12.032200 5.421908 3.951204 3.482236 2.182946 3.440792 4.655841 1.096650 2.171534 2.705167 4.894696 4.095493 10.468850 10.422948 10.630799 10.586434 12.926619 12.902659 6.047534 4.349937 5.631142 0.000000 8.838106 6.334706 7.575003 6.233007 4.861979 8.293750 8.626533 9.055571 9.491604 6.788219 7.394614 10.523335 10.758137 4.671851 3.450932 3.963362 3.455194 2.179577 5.398651 2.168249 1.095038 4.657043 6.199401 5.895226 8.821059 9.309222 8.871579 9.693473 11.288054 11.723509 5.628019 2.518810 6.057323 2.507666 0.000000 10.835027 9.630012 8.289641 8.332752 7.082635 10.730907 10.352285 11.551651 11.058182 9.503394 8.834369 12.820043 12.548303 5.993713 4.677231 3.482109 2.182968 4.896607 3.930160 2.702413 4.096745 1.096601 3.442777 2.167852 11.431357 10.844605 11.729012 10.794689 13.797703 13.287406 6.206055 5.975227 5.023743 2.451796 4.795724 0.000000 9.009647 9.140528 5.768384 7.033804 6.355965 9.186406 8.232365 9.984397 8.732721 8.466893 6.796669 10.885106 10.198558 5.041171 4.705923 3.458360 3.935766 5.924000 2.161086 5.368023 6.203072 3.429913 1.095568 2.188835 9.952806 8.496611 10.526234 8.161444 11.947550 10.663997 4.430129 6.846240 2.460769 5.971699 7.278648 4.344128 0.000000 10.844406 10.387283 7.850465 8.606815 7.613615 10.935106 10.211086 11.747077 10.791271 9.961830 8.702984 12.822955 12.293010 6.326686 5.418986 3.966966 3.457884 6.207412 3.443382 4.655806 5.896912 2.166875 2.191436 1.095261 11.683989 10.568433 12.127312 10.316807 13.865814 12.867534 6.093508 7.283068 4.329187 4.796486 6.817605 2.507214 2.515451 0.000000 0.6490945 0.1080891 0.0958704 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12151 LenP2D= 38587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.05D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.76185991063 -1065.45498398474 0.306875925892 -1066.06433963140 -0.609355646657 -1066.14706703373 -0.082727402337 -1066.15524087102 -0.008173837281 -1066.15903863308 -0.003797762066 -1066.15935304838 -0.000314415302 -1066.15938633116 -0.000033282774 -1066.15939128015 -0.000004948990 -1066.15911660943 0.000274670718 -1066.15911676618 -0.000000156754 -1066.15911698514 -0.000000218960 -1066.15911719965 -0.000000214502 -1066.15911724583 -0.000000046181 -1066.15911724742 -0.000000001590 -1066.15911724756 -0.000000000142 -1066.15911724763 -0.000000000075 -1066.15911724763 0.000000000007 -1066.15911725 18 1.062126818274e+03 -6.240502373486e+03 2.234950530844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82104888e-01 -7.07630555e-01 -7.33490145e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016324683 0.001074002 0.021097532 -0.012586892 0.071454240 0.012979773 -0.036893853 -0.064385722 -0.000795198 0.014066564 -0.002968617 0.001989200 0.002101371 0.013155824 0.001604633 0.002037716 0.000574846 -0.008215642 0.002398035 0.002073256 -0.008557912 0.005336578 -0.005731645 -0.000564841 0.006866820 0.003684343 0.000541741 0.007063854 -0.075370546 -0.016141213 0.032598222 0.065313372 -0.001188733 -0.002398367 0.014015275 0.004083732 -0.007528746 -0.012734795 0.001446252 -0.018891637 -0.013589927 0.001450723 0.012461699 -0.015594186 -0.005823689 0.011582588 -0.005223583 -0.000266939 -0.016696419 0.005209216 0.002554026 -0.002529790 0.020532490 0.006545134 0.015864436 0.008101761 0.003792225 -0.013598274 -0.011020560 -0.004804433 0.014474363 0.012516031 0.004801304 -0.001904931 0.014423104 0.005967445 -0.011141299 -0.011385975 -0.004704161 -0.000807150 -0.015268720 -0.006482760 -0.002236197 0.000123298 0.003467553 -0.002557453 0.000237437 0.003346685 0.001236649 0.004617370 -0.001731188 -0.000554452 -0.004559469 -0.002341717 0.012829751 0.004376043 -0.004885746 0.010350005 -0.008092584 -0.006038433 0.006677704 0.009194226 -0.000428981 0.002474107 -0.002411573 -0.000867156 -0.000526175 -0.002828031 -0.002427515 -0.004571899 0.001405245 0.000650234 -0.001538173 0.003273960 0.001685942 -0.004594922 0.001682334 0.000668327 0.001678879 -0.003798524 -0.001540307 -0.004218030 -0.002073213 -0.000865899 0.075370546 0.015844239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.17560640539 -1066.17565594112 -0.000049535729 -1066.17565160732 0.000004333805 -1066.17565668363 -0.000005076310 -1066.17565676059 -0.000000076967 -1066.17565678353 -0.000000022937 -1066.17565678730 -0.000000003773 -1066.17565678744 -0.000000000135 -1066.17565678743 0.000000000012 -1066.17565678741 0.000000000017 -1066.17565679 10 1.061119049084e+03 -6.213212336691e+03 2.221930338287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.784917 -18.777692 -18.770594 -14.095864 -14.046846 -10.034341 -10.028124 -9.981995 -9.981472 -9.950282 -9.948692 -9.947132 -9.931642 -9.931142 -9.928110 -9.925405 -9.923669 -9.915453 -9.913034 -9.912410 -9.912182 -9.912006 -9.911479 -9.909433 -1.003728 -0.976954 -0.974797 -0.931964 -0.830497 -0.800572 -0.763626 -0.750673 -0.729759 -0.707785 -0.705541 -0.677666 -0.663462 -0.628978 -0.613109 -0.573017 -0.566558 -0.561940 -0.554435 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85918 0.95827 0.93167 1.28065 0.96992 1.11661 0.43287 0.20928 0.33249 1.13255 0.85910 0.98243 0.84715 1.32051 1.05195 0.99584 0.41921 0.22238 0.33561 1.13253 0.85915 0.97584 0.86115 1.25020 1.10067 1.02366 0.37366 0.28952 0.36838 1.15934 0.83083 0.83951 0.72619 0.93088 1.00140 1.10601 0.12295 0.13746 0.40109 1.15991 0.83003 0.89850 0.80139 0.81293 1.13758 0.90945 -0.08027 0.23693 0.27474 1.17432 0.81396 0.72589 0.61565 0.87836 0.87412 0.88231 0.11900 0.07632 0.12354 1.17431 0.81395 0.72507 0.62788 0.85916 0.85724 0.91855 0.06473 0.03315 0.21176 1.17452 0.81394 0.74869 0.60947 0.83626 0.82829 0.86117 0.04972 0.11823 0.15935 1.17452 0.81394 0.74858 0.60788 0.88840 0.90318 0.73512 0.08391 0.18768 0.05734 1.17457 0.81396 0.79669 0.24530 0.88466 0.84576 0.73757 0.13054 0.05596 0.14003 1.17457 0.81394 0.79643 0.24748 0.91471 0.82094 0.73468 0.04046 0.07419 0.13978 1.17446 0.81409 0.75993 0.49734 0.89959 0.89411 0.78642 0.11308 0.06836 0.20430 1.17446 0.81409 0.75975 0.49695 0.87145 0.91651 0.79291 0.06265 0.09029 0.23396 1.17437 0.81391 0.76657 0.58534 0.89911 0.94015 0.75134 -0.00459 0.20380 0.21844 1.17433 0.81381 0.75103 0.46224 0.89498 0.91521 0.79964 -0.16085 -0.12154 0.19880 1.17436 0.81374 0.75092 0.49877 0.90989 0.90780 0.78029 -0.17455 -0.07271 0.18643 1.17435 0.81382 0.75536 0.44613 0.91249 0.91152 0.78254 -0.30347 -0.07415 0.17634 1.17439 0.81398 0.75504 0.57872 0.94588 0.91682 0.74413 0.12155 0.12349 0.20284 1.17436 0.81400 0.75099 0.55462 0.94419 0.90030 0.77420 0.16938 0.05820 0.23303 1.17440 0.81400 0.75587 0.55735 0.94332 0.90348 0.75833 0.20193 0.09915 0.23174 1.17439 0.81412 0.75303 0.53358 0.91461 0.92951 0.76883 -0.04059 0.15252 0.23861 1.17438 0.81400 0.75323 0.55610 0.92735 0.91351 0.77061 0.15117 0.12479 0.24104 1.17441 0.81412 0.75467 0.53587 0.91084 0.92772 0.76432 -0.02064 0.15715 0.23645 1.17441 0.81414 0.75419 0.53554 0.92322 0.91672 0.76747 0.07794 0.05881 0.22367 0.51024 0.19831 0.51019 0.19815 0.51475 0.19940 0.51494 0.20185 0.50984 0.23295 0.50988 0.23355 0.50939 0.21478 0.51032 0.19972 0.51765 0.24926 0.51548 0.24354 0.51545 0.25137 0.51580 0.24517 0.51579 0.25360 0.51579 0.25319 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.223480 -0.166740 -0.234760 -0.255650 0.018809 -0.283463 -0.285819 -0.199646 -0.200552 0.174972 0.242824 -0.211672 -0.213008 -0.348448 0.272360 0.225078 0.405039 -0.376854 -0.373256 -0.439562 -0.238609 -0.426177 -0.254917 -0.246114 0.291446 0.291662 0.285856 0.283213 0.257211 0.256576 0.275836 0.289959 0.233087 0.240977 0.233175 0.239031 0.230604 0.231013 0.00000 6.77661012e-01 -5.89890363e-01 -8.09392695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7224 -1.4994 -2.0573 3.0736 -91.3779 -138.1373 -144.2035 -1.9822 -10.3455 2.8263 33.1950 -13.5644 -19.6306 -1.9822 -10.3455 2.8263 47.4417 -18.1154 -42.1673 -39.2238 4.7649 -33.1579 4.3359 18.6245 -11.4968 -8.7602 -10159.6976 -1822.7983 -484.6876 -112.4761 -388.6344 -262.2972 -149.0576 -221.5470 -171.5932 -2093.5788 -2272.6875 -392.2376 97.3561 -57.1534 -41.9835 0 -1066.1756568 4.906E-9 4.918E-5 24.6796504,-10.0848058,-14.5948446,-1.4736986,-7.6916281,2.101305 C01 [X(C19H14N2O3)] 0.677661 -0.5898904 -0.8093927 @ -0.000033345 -0.000018827 0.000034932 0.000014354 0.000146328 0.000058464 -0.000074363 -0.000089885 -0.000055957 -0.000117577 0.000033972 0.000006315 0.000075651 0.000005990 0.000017500 0.000015212 0.000061612 0.000084760 -0.000088758 -0.000055406 -0.000017331 0.000011316 0.000016572 -0.000092770 0.000035635 0.000015337 -0.000041230 -0.000000598 -0.000242654 -0.000108039 0.000128642 0.000181740 0.000100907 0.000007207 -0.000022806 0.000006295 0.000032811 0.000028862 -0.000006245 -0.000030749 0.000026384 0.000053616 0.000050533 0.000001785 -0.000022886 0.000016053 -0.000020385 -0.000003169 -0.000059662 0.000019725 0.000008761 -0.000021028 0.000026309 -0.000001910 -0.000035130 -0.000027763 -0.000004557 0.000041479 -0.000014755 -0.000007334 0.000034023 -0.000051504 -0.000010225 0.000027315 -0.000006277 0.000000290 -0.000038590 0.000019226 0.000001865 0.000057831 0.000008260 -0.000008822 0.000003445 0.000006992 -0.000004800 0.000010281 -0.000029287 0.000000043 -0.000009773 -0.000027336 0.000005687 -0.000002927 0.000024077 0.000021723 -0.000043071 -0.000039087 0.000003723 -0.000027740 0.000038296 0.000025413 0.000002749 -0.000030860 -0.000020998 0.000017585 -0.000003813 0.000000143 -0.000032684 0.000005538 -0.000011153 0.000023602 0.000006674 -0.000000448 -0.000011570 -0.000013661 -0.000010809 0.000011183 -0.000021049 -0.000015542 0.000007050 0.000018366 0.000004708 0.000003610 0.000023311 0.000009077 304.21489999999983 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246822 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6837.inp" -scrdir="/scratch/" chk=000246822-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 000246822 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000086 0.084214 0.027943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.9873243407 268 632 268 83 83 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 38 38 38 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 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854762 0.000000 3.824958 4.723452 0.000000 3.284298 2.387853 2.388014 0.000000 4.396291 2.804675 3.068990 1.400088 0.000000 2.367426 2.483203 3.681311 2.399387 3.710361 0.000000 2.362959 3.674258 2.485109 2.394523 3.774602 1.557209 0.000000 1.495896 3.225054 4.548254 3.458746 4.662409 1.588527 2.438887 0.000000 1.495845 4.562180 3.205257 3.458952 4.740496 2.441396 1.587158 2.204634 0.000000 3.008680 1.243869 3.590781 1.443048 2.423217 1.527156 2.460485 2.582395 3.458538 0.000000 2.988867 3.574041 1.257002 1.426594 2.567709 2.457865 1.527120 3.443999 2.575649 2.386000 0.000000 2.356727 4.588324 5.233211 4.655120 5.972360 2.496808 2.891404 1.533069 2.313136 3.877590 4.271674 0.000000 2.357229 5.242778 4.577458 4.655260 6.010250 2.891059 2.498407 2.314127 1.532732 4.278595 3.875302 1.362179 0.000000 5.142913 4.127050 2.912413 2.350901 1.323282 4.747356 4.436668 5.671375 5.309362 3.640441 2.976923 6.891655 6.711118 0.000000 6.444398 5.033259 4.307009 3.699041 2.405910 6.084336 5.894102 6.964281 6.734949 4.826337 4.447371 8.262879 8.144588 1.471000 0.000000 7.469715 6.450227 4.897244 4.889603 3.730021 7.285358 6.871717 8.147884 7.628533 6.139935 5.357188 9.371599 9.097506 2.538736 1.452886 0.000000 8.763954 7.461766 6.348011 6.171788 4.902200 8.566841 8.262322 9.407726 9.020335 7.321522 6.761783 10.693616 10.485358 3.851971 2.496294 1.453016 0.000000 6.950512 4.857187 5.396093 4.208868 2.809296 6.439201 6.575611 7.276848 7.453677 5.005936 5.268438 8.682989 8.775189 2.492974 1.410491 2.476025 2.843603 0.000000 7.514582 7.124855 4.502219 5.191563 4.320632 7.495779 6.789038 8.344299 7.444848 6.579333 5.271804 9.412763 8.934524 2.998748 2.548259 1.436612 2.474786 3.815228 0.000000 9.108289 7.299432 7.112447 6.456472 5.079680 8.783190 8.729154 9.601590 9.538013 7.400714 7.299995 10.982490 10.948214 4.325263 2.854563 2.495122 1.432262 2.442467 3.788396 0.000000 8.303919 6.125454 6.715857 5.628701 4.229235 7.839363 7.993815 8.643831 8.848076 6.383487 6.668495 10.072813 10.181804 3.806360 2.467171 2.868391 2.461068 1.419945 4.303624 1.398734 0.000000 9.867491 8.833382 7.219536 7.385287 6.191559 9.781692 9.331799 10.612525 10.029008 8.612631 7.808160 11.840788 11.522257 5.034763 3.810760 2.496560 1.435006 4.278605 2.833608 2.491193 3.771723 0.000000 8.762162 8.521408 5.662765 6.568044 5.717263 8.839711 8.045265 9.663495 8.631117 7.967289 6.549313 10.683252 10.122376 4.395908 3.818632 2.468969 2.840211 4.943942 1.397358 4.272471 5.131381 2.441765 0.000000 9.873926 9.299141 6.941970 7.558914 6.533488 9.907478 9.245682 10.731918 9.866718 8.896904 7.726499 11.843290 11.368911 5.257354 4.323725 2.871801 2.462322 5.139009 2.457324 3.768879 4.923178 1.394536 1.429869 0.000000 3.341065 2.809146 4.450047 3.178269 4.412749 1.100787 2.260053 2.243838 3.246085 2.164894 3.268233 2.707851 3.275974 5.490540 6.784943 8.012915 9.265255 7.054883 8.257356 9.423516 8.430609 10.499067 9.601309 10.653447 0.000000 3.341581 4.430641 2.811509 3.163822 4.489719 2.260368 1.100906 3.252175 2.246222 3.260762 2.164832 3.289505 2.720879 5.045311 6.498692 7.391563 8.798509 7.243618 7.197983 9.331317 8.649675 9.807919 8.393948 9.639621 2.502395 0.000000 2.143091 3.021445 5.347187 3.888511 4.887558 2.287951 3.419994 1.095983 3.220211 2.805396 4.207059 2.281121 3.297066 5.999352 7.158690 8.420194 9.584052 7.275004 8.773843 9.628706 8.577776 10.847610 10.116076 11.089246 2.796082 4.270917 0.000000 2.143109 5.364053 2.991761 3.889055 5.027435 3.423373 2.286644 3.220330 1.096122 4.225633 2.800013 3.296008 2.280465 5.338097 6.732199 7.446177 8.853796 7.605375 7.084656 9.508902 8.962159 9.744330 8.167529 9.452737 4.266027 2.794274 4.158880 0.000000 3.369584 5.139706 6.264392 5.555854 6.853807 3.250154 3.851104 2.337157 3.388389 4.609209 5.267274 1.091134 2.216106 7.847433 9.195305 10.352962 11.652829 9.527870 10.443920 11.875664 10.904220 12.833309 11.730092 12.874823 3.145173 4.103616 2.738594 4.342151 0.000000 3.370201 6.270438 5.132616 5.556165 6.919966 3.850130 3.253395 3.389301 2.337322 5.272925 4.611941 2.216097 1.091109 7.527214 8.981252 9.850601 11.267007 9.695814 9.564657 11.812076 11.105379 12.238176 10.686322 11.986777 4.087776 3.160404 4.343134 2.738365 2.731330 0.000000 5.064723 4.775078 2.158483 2.605514 2.117635 4.850693 4.185263 5.760488 4.972904 4.037145 2.658431 6.816591 6.422084 1.094817 2.221797 2.759706 4.202817 3.475016 2.650218 4.966757 4.683972 5.162460 3.991733 5.088248 5.629537 4.683375 6.258707 4.819382 7.827256 7.127032 0.000000 6.443725 3.936705 5.385289 3.754844 2.436085 5.776874 6.146619 6.592125 7.055436 4.278152 5.003728 8.034590 8.274159 2.673726 2.153688 3.458126 3.938068 1.094509 4.696175 3.436669 2.190795 5.373073 5.916006 6.206689 6.331123 6.857811 6.492136 7.353774 8.809516 9.243520 3.762395 0.000000 6.731578 6.711230 3.522019 4.573057 3.959684 6.756219 5.903434 7.600128 6.523374 6.006717 4.417548 8.567500 8.000385 2.680702 2.809865 2.202671 3.476875 4.207584 1.094066 4.689325 4.977077 3.927143 2.145702 3.437449 7.530502 6.263861 8.128752 6.114796 9.612227 8.576471 1.969942 4.908707 0.000000 10.160075 8.269845 8.198573 7.535944 6.151273 9.844678 9.821756 10.645992 10.622458 8.439400 8.396372 12.045040 12.032200 5.421908 3.951204 3.482236 2.182946 3.440792 4.655841 1.096650 2.171534 2.705167 4.894696 4.095492 10.468851 10.422948 10.630799 10.586434 12.926620 12.902659 6.047534 4.349938 5.631141 0.000000 8.838106 6.334707 7.575003 6.233007 4.861979 8.293750 8.626533 9.055572 9.491605 6.788219 7.394614 10.523335 10.758137 4.671852 3.450932 3.963362 3.455195 2.179577 5.398650 2.168249 1.095038 4.657043 6.199402 5.895226 8.821059 9.309222 8.871580 9.693473 11.288055 11.723509 5.628019 2.518811 6.057323 2.507666 0.000000 10.835027 9.630012 8.289640 8.332752 7.082634 10.730907 10.352285 11.551651 11.058182 9.503393 8.834368 12.820042 12.548303 5.993713 4.677231 3.482109 2.182968 4.896607 3.930159 2.702412 4.096744 1.096600 3.442777 2.167852 11.431357 10.844605 11.729012 10.794689 13.797704 13.287405 6.206055 5.975227 5.023742 2.451795 4.795723 0.000000 9.009648 9.140528 5.768384 7.033804 6.355964 9.186407 8.232365 9.984397 8.732722 8.466892 6.796670 10.885105 10.198558 5.041171 4.705922 3.458360 3.935766 5.924000 2.161086 5.368022 6.203071 3.429913 1.095568 2.188835 9.952806 8.496611 10.526234 8.161444 11.947550 10.663997 4.430129 6.846240 2.460769 5.971698 7.278647 4.344128 0.000000 10.844407 10.387283 7.850464 8.606815 7.613615 10.935106 10.211086 11.747077 10.791271 9.961830 8.702984 12.822955 12.293010 6.326686 5.418986 3.966967 3.457884 6.207412 3.443383 4.655806 5.896912 2.166875 2.191436 1.095261 11.683989 10.568432 12.127312 10.316808 13.865814 12.867533 6.093508 7.283069 4.329187 4.796486 6.817605 2.507215 2.515450 0.000000 C19H14N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,22,20,18,19,12,13,14,17,15,16,8,9,6,7,10,11,5,4,2,3,1/E:(8,9)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.2,22.1,23.1/rA:38OO1O1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s14;s15;s16;s15;s16;s17;s18s20;s17;s19;s22s23;s6;s7;s8;s9;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6490945 0.1080891 0.0958704 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= 14878 NPrTT= 77574 LenC2= 12151 LenP2D= 38587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.05D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.77570666070 -1065.32794622756 0.447760433146 -1065.92480829657 -0.596862069013 -1066.16782720187 -0.243018905303 -1066.16817904551 -0.000351843640 -1066.17515290068 -0.006973855165 -1066.17553188604 -0.000378985361 -1066.17561758696 -0.000085700918 -1066.17563167297 -0.000014086014 -1066.17568534115 -0.000053668177 -1066.17567816597 0.000007175177 -1066.17568638096 -0.000008214992 -1066.17568646105 -0.000000080093 -1066.17568654704 -0.000000085988 -1066.17568655875 -0.000000011712 -1066.17568655913 -0.000000000377 -1066.17568655917 -0.000000000033 -1066.17568655914 0.000000000030 -1066.17568656 18 1.061118829306e+03 -6.213211833261e+03 2.221929993056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418999. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.05D+03 2.49D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.18D+02 4.01D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.15D+00 1.15D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.27D-04 3.24D-03. 98 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.55D-07 3.21D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.71D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.45D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.430 11.722 254.145 -14.271 7.023 105.751 662.997 45.010 615.846 -41.787 26.044 178.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3747.900S 2018-01-29T10:57:28.000+01:00 -18.78492 -18.77769 -18.77059 -14.09586 -14.04686 -10.03435 -10.02811 -9.98200 -9.98147 -9.95029 -9.94869 -9.94712 -9.93165 -9.93115 -9.92812 -9.92541 -9.92368 -9.91546 -9.91304 -9.91242 -9.91219 -9.91201 -9.91149 -9.90944 -1.00373 -0.97695 -0.97480 -0.93196 -0.83050 -0.80058 -0.76363 -0.75068 -0.72976 -0.70779 -0.70554 -0.67767 -0.66346 -0.62898 -0.61311 -0.57302 -0.56656 -0.56194 -0.55444 -0.53299 -0.52013 -0.50768 -0.48983 -0.47710 -0.46900 -0.45949 -0.44825 -0.43821 -0.42903 -0.41542 -0.41067 -0.40053 -0.39369 -0.38631 -0.38334 -0.38080 -0.37688 -0.37507 -0.36976 -0.36055 -0.35751 -0.35664 -0.34332 -0.33526 -0.32984 -0.31895 -0.31766 -0.30221 -0.29916 -0.29705 -0.27425 -0.26861 -0.25003 -0.23770 -0.23339 -0.22863 -0.22795 -0.21520 -0.19540 -0.10398 -0.08535 -0.06019 -0.05752 -0.04690 -0.02292 0.01115 0.04005 0.05042 0.06493 0.07354 0.08521 0.09210 0.09966 0.10290 0.10724 0.11268 0.11755 0.12211 0.12347 0.12579 0.12926 0.13074 0.13353 0.13571 0.14558 0.14920 0.16557 0.17425 0.18406 0.19265 0.20145 0.20384 0.20682 0.21442 0.22042 0.22712 0.23216 0.23573 0.23918 0.24310 0.25312 0.26144 0.27288 0.27544 0.27918 0.28096 0.29017 0.29466 0.29654 0.31006 0.31209 0.31583 0.31943 0.32337 0.32854 0.33350 0.33693 0.33935 0.34397 0.34656 0.35160 0.35440 0.36118 0.36573 0.36845 0.37367 0.38008 0.38348 0.38430 0.39335 0.39665 0.39795 0.40153 0.40406 0.40625 0.41624 0.42222 0.42755 0.42989 0.43497 0.44152 0.44504 0.45493 0.47620 0.48678 0.49265 0.49562 0.50220 0.51177 0.51892 0.53435 0.54645 0.55906 0.56391 0.56964 0.58350 0.58947 0.60073 0.61155 0.62344 0.62812 0.63075 0.63632 0.63889 0.64200 0.66826 0.69166 0.70466 0.72477 0.72733 0.75138 0.76950 0.78071 0.79857 0.81238 0.81633 0.83217 0.84334 0.86693 0.87665 0.88149 0.90223 0.91500 0.92407 0.93222 0.94723 0.95053 0.97121 0.98277 0.98948 1.00139 1.01880 1.02401 1.03250 1.06717 1.07523 1.08282 1.10016 1.11651 1.13061 1.14007 1.15487 1.18405 1.19293 1.20655 1.21849 1.23731 1.27497 1.30295 1.30820 1.36970 1.39272 1.43021 1.46297 1.50421 1.52103 1.53894 1.64361 1.72266 1.75327 22.26203 22.31656 22.44891 22.45608 22.47081 22.53845 22.55106 22.56608 22.57725 22.60924 22.61611 22.63026 22.65881 22.67158 22.68097 22.69611 22.73283 22.76023 22.79013 31.43754 31.54290 41.48872 41.54309 41.54426 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.223478 -0.166805 -0.234791 -0.255698 0.018831 -0.283266 -0.286041 -0.199604 -0.200526 0.175129 0.242848 -0.211681 -0.213040 -0.348490 0.272274 0.225090 0.405131 -0.376841 -0.373272 -0.439609 -0.238552 -0.426247 -0.254864 -0.246084 0.291373 0.291720 0.285859 0.283196 0.257206 0.256597 0.275802 0.289954 0.233116 0.240999 0.233145 0.239043 0.230571 0.231004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.223478 -0.166805 -0.234791 -0.255698 0.018831 0.008107 0.005679 0.086256 0.082670 0.175129 0.242848 0.045525 0.043557 -0.072688 0.272274 0.225090 0.405131 -0.086887 -0.140156 -0.198609 -0.005407 -0.187203 -0.024293 -0.015080 0.00000 6.26280881e-01 -7.87148154e-01 -6.71299396e-01 3.89430086e+02 1.17218027e+01 2.54144714e+02 -1.42707391e+01 7.02255811e+00 1.05751191e+02 -3.7051 -0.0008 -0.0007 -0.0005 3.0436 9.5530 21.0549 28.2376 50.5735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9206 28.1324 50.5362 69.9039 79.2700 129.1317 137.4358 155.9961 160.0305 180.7950 189.3198 222.9241 246.7964 314.5833 360.1471 363.1490 417.4856 419.8453 434.6792 451.4887 475.2585 499.4620 514.0073 525.0156 547.6176 566.2524 577.7876 612.5951 617.9762 650.3003 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