Gaussian 09 GINC-KIMIK2021 CBGUSER 000180700 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:18,17,23,19,9,10,15,20,21,11,7,22,12,13,16,5,8,6,14,4,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OOONC3C3C3C3CCC3C3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s4s9;s6;s8;s11s12;s1s8;s7;s2s14s15;s4;s11;s12;s13;s1s2;s3s20;s19s22;s9;s9;s10;s10;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10670.inp" -scrdir="/scratch/" chk=000180700.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000180700 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 16 16 16 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 1 1 1 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 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 0 0 0 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 23 14 21 16 21 22 40 6 10 17 6 7 8 11 9 15 12 14 10 24 25 26 27 13 18 13 19 20 16 16 28 29 30 31 32 33 34 23 35 22 36 37 38 23 39 1.3998 1.4622 1.3876 1.4669 1.3756 0.9875 1.4352 1.498 1.4979 1.4682 1.4196 1.4272 1.3819 1.4992 1.3992 1.4476 1.4013 1.5292 1.1075 1.1147 1.1141 1.114 1.4541 1.4974 1.4228 1.4172 1.415 1.407 1.3884 1.0849 1.1024 1.1041 1.1002 1.0996 1.1012 1.0969 1.3824 1.096 1.3884 1.0878 1.0977 1.0976 1.4135 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 22 6 6 10 6 6 7 4 4 5 5 5 9 5 5 12 7 7 7 10 10 24 4 4 4 9 9 26 6 6 13 8 8 13 11 11 12 1 1 8 7 7 16 2 2 14 4 4 4 29 29 30 11 11 11 32 32 33 12 12 23 13 13 22 1 1 1 2 2 37 3 3 20 19 19 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 21 40 10 17 17 7 8 8 5 11 11 9 15 15 12 14 14 10 24 25 24 25 25 9 26 27 26 27 27 13 18 18 13 19 19 12 20 20 8 16 16 16 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 23 35 35 22 36 36 2 37 38 37 38 38 20 23 23 22 39 39 105.9479 105.7849 112.0849 116.9559 114.6216 109.8754 120.3984 118.4854 121.0517 119.2538 120.9222 119.6644 117.7914 122.5656 119.5973 120.4931 115.0958 124.3653 109.8138 112.1592 108.7448 109.9973 110.2781 105.7688 111.1141 112.0324 106.6454 109.5126 109.97 107.4545 120.027 122.3905 117.58 118.7725 121.2928 119.9103 120.2147 121.0514 118.6769 127.6189 109.6819 122.6878 115.8492 122.6545 121.4929 110.6711 126.7632 122.5487 113.0445 107.8494 112.7947 108.2534 107.0061 107.6885 112.0201 110.7699 112.2038 105.643 108.3962 107.4911 121.4398 119.3788 119.1814 119.4586 121.3529 119.1871 107.9128 108.0665 108.0489 107.7942 107.803 116.9112 115.6425 121.6498 122.7066 117.7888 121.2361 120.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 21 21 16 16 16 40 40 10 10 17 17 6 6 6 17 17 17 6 6 6 10 10 10 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 7 7 7 24 24 24 25 25 25 6 6 18 18 6 6 6 13 13 13 8 8 19 19 8 8 13 13 11 11 12 12 1 1 8 8 7 7 28 28 12 12 35 35 13 13 36 36 3 3 20 20 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 14 14 21 21 21 16 16 21 21 21 22 22 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 18 18 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 23 23 23 23 22 22 22 22 23 23 23 23 8 16 2 37 38 14 15 1 37 38 20 23 5 11 5 11 9 26 27 9 26 27 29 30 31 29 30 31 4 11 4 11 9 15 9 15 12 14 12 14 13 18 13 18 10 24 25 10 24 25 16 28 16 28 13 19 13 19 1 16 1 16 4 26 27 4 26 27 4 26 27 12 20 12 20 32 33 34 32 33 34 11 20 11 20 23 35 23 35 22 36 22 36 2 15 2 15 2 14 2 14 22 39 22 39 3 23 3 23 19 39 19 39 179.0527 0.2671 -0.0654 -116.3777 116.2481 0.329 -178.1927 -0.159 116.3309 -116.6327 179.918 -0.4542 -5.1704 179.4365 -135.9104 48.6965 40.9209 -81.9351 160.7602 173.8315 50.9755 -66.3292 8.9297 -110.7122 130.4994 -125.1693 115.1888 -3.5996 -14.6024 160.8495 168.2881 -16.26 -4.1354 178.3357 172.899 -4.6299 4.6648 -177.6897 -172.425 5.2205 -168.0132 12.5721 16.6125 -162.8023 39.4304 162.0608 -81.3192 -142.9647 -20.3342 96.2857 1.063 -179.5936 -176.4229 2.9205 6.2027 -175.5976 -171.2141 6.9856 178.6275 -2.7312 -3.8304 174.8109 -57.0559 67.2401 -174.8972 179.0434 -56.6606 61.202 62.7633 -172.9406 -55.078 -5.437 171.7836 174.0054 -8.774 21.5604 139.2359 -100.6318 -157.8679 -40.1924 79.9398 -6.0876 176.6264 175.6872 -1.5988 -177.1042 2.951 1.0752 -178.8696 -176.3109 3.262 0.9515 -179.4756 -0.3871 178.208 -179.2442 -0.6491 179.9012 1.542 0.5495 -177.8097 0.1166 179.9783 -179.9385 -0.0768 179.8723 0.2488 0.2901 -179.3334 179.6056 -0.2566 -0.7932 179.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 76779 LenC2= 13183 LenP2D= 42531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.56D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00630 0.00726 0.00805 0.01020 0.01156 0.01470 0.01508 0.01616 0.01631 0.01694 0.01726 0.01743 0.01781 0.01857 0.01897 0.01998 0.02002 0.02015 0.02048 0.02073 0.02081 0.02088 0.02123 0.02173 0.02182 0.02829 0.03804 0.04555 0.05536 0.06142 0.06868 0.07013 0.07321 0.07331 0.07411 0.08765 0.09015 0.09208 0.10047 0.11583 0.11654 0.11815 0.15231 0.15955 0.15996 0.15999 0.16000 0.16019 0.16030 0.16049 0.16084 0.16297 0.16660 0.19278 0.21961 0.22350 0.22476 0.23555 0.23741 0.24161 0.24422 0.24577 0.24740 0.24871 0.24913 0.24976 0.25287 0.27258 0.27980 0.29706 0.30167 0.31792 0.32128 0.32152 0.32245 0.32748 0.32861 0.32883 0.33182 0.33293 0.33560 0.33594 0.33876 0.33933 0.33958 0.34085 0.34254 0.34477 0.35095 0.35388 0.35511 0.35744 0.36153 0.37097 0.37999 0.38747 0.39195 0.40146 0.40832 0.42336 0.42555 0.42882 0.43879 0.44149 0.45335 0.46171 0.46675 0.47195 0.47878 0.49578 0.50080 0.50998 0.55766 RFO step: Lambda=-1.50817368D-06. 1 2 3 0.00195139 0.00000482 0.00000000 0.00000399 0.00000283 0.00000283 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 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 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 2.69977 2.80838 2.68224 2.80162 2.66381 1.86884 2.67289 2.79443 2.79238 2.77878 2.70774 2.73882 2.66300 2.86353 2.66441 2.75195 2.67704 2.89363 2.08705 2.09611 2.10788 2.09335 2.74724 2.87594 2.73514 2.69494 2.70142 2.64442 2.64795 2.06542 2.07778 2.09254 2.09712 2.08076 2.09054 2.09534 2.64851 2.06226 2.64553 2.06342 2.08656 2.08705 2.68789 2.07422 1.84830 1.84016 1.92818 2.10200 2.10425 1.95314 2.08800 2.07806 2.11567 2.06746 2.12584 2.08989 2.04821 2.12000 2.11180 2.09667 2.00461 2.18138 1.92052 1.94209 1.91362 1.91204 1.90323 1.87139 1.95082 1.91474 1.88877 1.90951 1.92690 1.87133 2.08238 2.13101 2.06879 2.06397 2.14013 2.07793 2.11567 2.10041 2.06665 2.22342 1.91385 2.14559 2.03927 2.12528 2.11847 1.94327 2.20177 2.13748 1.93048 1.96484 1.90697 1.89818 1.87829 1.88252 1.93970 1.90974 1.99313 1.86941 1.88496 1.86142 2.12327 2.07937 2.08049 2.11157 2.11395 2.05733 1.87910 1.90202 1.90101 1.90508 1.90571 1.96884 2.04302 2.13069 2.10945 2.07714 2.10078 2.10525 3.12601 0.01139 -0.01231 -2.07651 2.05210 -0.00176 -3.10462 0.00871 2.07095 -2.05267 -3.13726 -0.00380 0.08694 -3.05206 -2.49894 0.64524 0.54609 -1.57523 2.67159 -3.10713 1.05474 -0.98163 0.05693 -2.07060 2.12148 -2.57229 1.58337 -0.50773 -0.32853 2.81053 2.87031 -0.27382 -0.10359 3.12276 2.97949 -0.07734 0.06793 -3.10674 -3.01548 0.09304 -2.86057 0.32992 0.28365 -2.80905 0.71954 2.84220 -1.37371 -2.50640 -0.38374 1.68354 0.00909 3.13119 -3.04466 0.07743 0.11887 -3.07505 -2.98610 0.10317 3.12423 -0.04763 -0.05227 3.05906 -0.92207 1.20227 -3.02546 -3.06253 -0.93820 1.11726 1.17747 -2.98138 -0.92592 -0.09151 3.01716 3.00294 -0.17158 0.24743 2.30836 -1.89019 -2.84564 -0.78471 1.29993 -0.11098 3.06292 3.08103 -0.02826 -3.07493 0.05567 0.01394 -3.13865 -3.08682 0.02636 0.02277 3.13595 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-0.00036 -0.00023 -0.00113 0.00069 -0.00021 -0.00089 0.00015 -0.00029 0.00075 0.00009 0.00025 0.00014 0.00030 0.00021 0.00006 0.00010 -0.00004 -0.00002 -0.00019 0.00013 -0.00004 2.69999 2.80834 2.68243 2.80187 2.66396 1.86902 2.67359 2.79464 2.79336 2.77823 2.70771 2.73893 2.66276 2.86373 2.66441 2.75170 2.67672 2.89360 2.08704 2.09596 2.10813 2.09326 2.74735 2.87595 2.73515 2.69482 2.70118 2.64411 2.64784 2.06542 2.07769 2.09230 2.09735 2.08061 2.09048 2.09530 2.64844 2.06230 2.64561 2.06342 2.08656 2.08718 2.68768 2.07430 1.84812 1.84015 1.92821 2.10124 2.10287 1.95237 2.08821 2.07782 2.11566 2.06802 2.12493 2.09021 2.04831 2.11969 2.11199 2.09670 2.00471 2.18123 1.92033 1.94200 1.91373 1.91218 1.90304 1.87161 1.95091 1.91477 1.88874 1.90887 1.92743 1.87135 2.08227 2.13062 2.06922 2.06407 2.13993 2.07798 2.11549 2.10068 2.06656 2.22324 1.91412 2.14548 2.03944 2.12499 2.11858 1.94315 2.20179 2.13754 1.93061 1.96397 1.90824 1.89767 1.87824 1.88258 1.93946 1.90981 1.99276 1.86979 1.88527 1.86131 2.12319 2.07950 2.08044 2.11173 2.11403 2.05709 1.87912 1.90197 1.90097 1.90520 1.90592 1.96859 2.04316 2.13074 2.10926 2.07731 2.10055 2.10532 3.12700 0.01335 -0.01520 -2.07954 2.04944 -0.00336 -3.10528 0.01146 2.07371 -2.05000 -3.13771 -0.00411 0.08352 -3.05129 -2.49618 0.65219 0.54869 -1.57190 2.67489 -3.11040 1.05219 -0.98420 0.04807 -2.07828 2.11342 -2.57547 1.58136 -0.51012 -0.32601 2.80894 2.87369 -0.27455 -0.10437 3.12231 2.97782 -0.07868 0.06874 -3.10638 -3.01381 0.09427 -2.86462 0.32758 0.28384 -2.80714 0.71937 2.84201 -1.37360 -2.50692 -0.38428 1.68330 0.00971 3.13120 -3.04370 0.07779 0.11845 -3.07643 -2.98602 0.10229 3.12485 -0.04810 -0.05213 3.05812 -0.92283 1.20117 -3.02661 -3.06315 -0.93915 1.11626 1.17661 -2.98257 -0.92717 -0.09123 3.01758 3.00154 -0.17283 0.24350 2.30479 -1.89408 -2.84785 -0.78655 1.29776 -0.11110 3.06265 3.08184 -0.02760 -3.07445 0.05609 0.01345 -3.13919 -3.08741 0.02587 0.02230 3.13559 -0.00646 3.09716 -3.12160 -0.01798 3.13605 0.03827 0.01448 -3.08331 0.00681 -3.14073 -3.12373 0.01191 3.13153 -0.00217 0.01735 -3.11635 3.13721 0.00158 -0.01268 3.13488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000057 0.008499 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767949e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 23 14 21 16 21 22 40 6 10 17 6 7 8 11 9 15 12 14 10 24 25 26 27 13 18 13 19 20 16 16 28 29 30 31 32 33 34 23 35 22 36 37 38 23 39 1.4287 1.4861 1.4194 1.4826 1.4096 0.9889 1.4144 1.4788 1.4777 1.4705 1.4329 1.4493 1.4092 1.5153 1.4099 1.4563 1.4166 1.5312 1.1044 1.1092 1.1154 1.1078 1.4538 1.5219 1.4474 1.4261 1.4295 1.3994 1.4012 1.093 1.0995 1.1073 1.1097 1.1011 1.1063 1.1088 1.4015 1.0913 1.4 1.0919 1.1042 1.1044 1.4224 1.0976 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0 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 14 16 22 6 6 10 6 6 7 4 4 5 5 5 9 5 5 12 7 7 7 10 10 24 4 4 4 9 9 26 6 6 13 8 8 13 11 11 12 1 1 8 7 7 16 2 2 14 4 4 4 29 29 30 11 11 11 32 32 33 12 12 23 13 13 22 1 1 1 2 2 37 3 3 20 19 19 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 21 40 10 17 17 7 8 8 5 11 11 9 15 15 12 14 14 10 24 25 24 25 25 9 26 27 26 27 27 13 18 18 13 19 19 12 20 20 8 16 16 16 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 23 35 35 22 36 36 2 37 38 37 38 38 20 23 23 22 39 39 105.9 105.4336 110.4764 120.4355 120.5649 111.9065 119.6336 119.0639 121.2191 118.4565 121.8014 119.7419 117.3537 121.4672 120.9971 120.1306 114.8555 124.9839 110.0378 111.2734 109.6422 109.552 109.047 107.2228 111.7735 109.7067 108.2186 109.4068 110.4034 107.2192 119.3118 122.0979 118.5327 118.2568 122.6201 119.0565 121.2188 120.3445 118.4106 127.3926 109.6558 122.933 116.8415 121.7696 121.3792 111.3414 126.1519 122.4684 110.6083 112.5771 109.2614 108.7577 107.6179 107.8605 111.1366 109.4199 114.1977 107.1094 108.0004 106.6516 121.6546 119.1393 119.2031 120.9841 121.1203 117.8764 107.6643 108.9779 108.9198 109.1528 109.1892 112.8062 117.0563 122.0793 120.8627 119.0112 120.3656 120.6222 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 21 14 14 14 21 21 16 16 16 40 40 10 10 17 17 6 6 6 17 17 17 6 6 6 10 10 10 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 7 7 7 24 24 24 25 25 25 6 6 18 18 6 6 6 13 13 13 8 8 19 19 8 8 13 13 11 11 12 12 1 1 8 8 7 7 28 28 12 12 35 35 13 13 36 36 3 3 20 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 14 14 21 21 21 16 16 21 21 21 22 22 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 18 18 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 23 23 23 23 22 22 22 22 23 23 23 8 16 2 37 38 14 15 1 37 38 20 23 5 11 5 11 9 26 27 9 26 27 29 30 31 29 30 31 4 11 4 11 9 15 9 15 12 14 12 14 13 18 13 18 10 24 25 10 24 25 16 28 16 28 13 19 13 19 1 16 1 16 4 26 27 4 26 27 4 26 27 12 20 12 20 32 33 34 32 33 34 11 20 11 20 23 35 23 35 22 36 22 36 2 15 2 15 2 14 2 14 22 39 22 39 3 23 3 23 19 39 19 179.1073 0.6528 -0.7053 -118.9755 117.5765 -0.1011 -177.8816 0.499 118.6566 -117.6092 -179.7516 -0.2177 4.9815 -174.8701 -143.1788 36.9696 31.2885 -90.2539 153.0708 -178.0256 60.432 -56.2432 3.262 -118.6367 121.552 -147.3812 90.7202 -29.0911 -18.8233 161.0314 164.4565 -15.6888 -5.9353 178.9212 170.7123 -4.4312 3.8918 -178.0029 -172.7745 5.3308 -163.8984 18.9028 16.2519 -160.9469 41.2264 162.8459 -78.7078 -143.606 -21.9865 96.4598 0.521 179.4037 -174.4464 4.4363 6.8107 -176.1874 -171.0909 5.911 179.0054 -2.7288 -2.9948 175.2711 -52.8305 68.8849 -173.3461 -175.4701 -53.7547 64.0143 67.4639 -170.8206 -53.0516 -5.2434 172.8704 172.0556 -9.8306 14.1769 132.2592 -108.2997 -163.0429 -44.9606 74.4805 -6.3586 175.4922 176.5301 -1.6191 -176.1804 3.1895 0.7985 -179.8316 -176.8616 1.5105 1.3044 179.6765 -0.3569 177.519 -178.8939 -1.0181 179.7333 2.1837 0.8459 -176.7037 0.3848 -179.9654 -178.9847 0.665 179.4118 -0.1281 0.9884 -178.5515 179.75 0.1012 -0.7336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:18,17,23,19,9,10,15,20,21,11,7,22,12,13,16,5,8,6,14,4,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OOONC3C3C3C3CCC3C3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s4s9;s6;s8;s11s12;s1s8;s7;s2s14s15;s4;s11;s12;s13;s1s2;s3s20;s19s22;s9;s9;s10;s10;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368381 0.000000 6.498557 8.684956 0.000000 6.216541 6.460674 7.257538 0.000000 3.735137 4.143305 6.423151 2.504953 0.000000 4.990431 5.610530 6.063068 1.435180 1.468204 0.000000 4.138123 3.691044 7.815331 2.905088 1.419561 2.505999 0.000000 2.513596 3.630481 5.601185 3.786961 1.427174 2.488206 2.478306 0.000000 5.634267 4.979215 8.757589 2.496575 2.499499 2.863668 1.499240 3.823859 0.000000 6.378793 6.078594 8.537316 1.497992 2.834683 2.500565 2.478005 4.238455 1.529222 0.000000 5.276627 6.384233 4.836265 2.451086 2.464486 1.381931 3.736110 2.854509 4.196823 3.785642 0.000000 3.075090 4.811716 4.155242 4.289585 2.495774 2.864140 3.796997 1.447559 4.983114 5.126567 2.494210 0.000000 4.484891 6.063777 3.645791 3.773449 2.859798 2.456661 4.267039 2.470334 5.117556 4.947209 1.454085 1.422817 0.000000 1.399841 2.298569 6.512565 4.882561 2.386863 3.735844 2.756590 1.401349 4.252966 4.991242 4.248549 2.519780 3.780384 0.000000 3.617074 2.481738 8.497163 4.295399 2.472109 3.805355 1.399236 2.910812 2.505550 3.698862 4.921265 4.354953 5.165706 2.451349 0.000000 2.294748 1.387599 7.884678 5.079491 2.769268 4.237174 2.362079 2.464358 3.747941 4.776433 5.080593 3.810332 4.924012 1.406990 1.388363 0.000000 7.230919 7.653043 7.380016 1.497941 3.702867 2.468784 4.238790 4.799505 3.815690 2.452255 2.966180 5.025016 4.277285 5.974683 5.583104 6.291610 0.000000 6.732755 7.842858 5.019306 2.934532 3.844605 2.523716 4.967213 4.341494 5.089479 4.426630 1.497446 3.836468 2.524467 5.730032 6.245086 6.523914 2.963264 0.000000 2.850651 5.054950 3.668562 5.694451 3.795324 4.275990 4.974471 2.497002 6.276289 6.493201 3.788558 1.417203 2.458419 2.978675 5.254713 4.385253 6.347384 4.982149 0.000000 5.395029 7.239504 2.339422 4.929755 4.274750 3.747066 5.680295 3.758748 6.491407 6.223426 2.497839 2.441085 1.415007 4.952140 6.547956 6.198975 5.169499 2.886083 2.808758 0.000000 1.462244 1.466853 7.936151 7.084301 4.612339 6.009722 4.586184 3.659138 6.015047 6.967389 6.504525 4.475635 5.860201 2.285289 3.635872 2.276940 8.186067 7.977134 4.305011 6.835623 0.000000 5.228559 7.355493 1.375588 6.153575 5.096307 4.871549 6.477298 4.227490 7.482143 7.347772 3.758869 2.780935 2.421208 5.153674 7.127097 6.518658 6.433903 4.274360 2.393948 1.388398 6.682119 0.000000 4.126231 6.399572 2.435285 6.508673 4.937645 5.120035 6.212761 3.766770 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8.228228 8.479228 2.523169 2.491525 1.796311 0.000000 4.455575 2.791841 9.576751 4.946035 3.465031 4.689519 2.184707 3.995287 2.753438 4.072585 5.882914 5.438538 6.221750 3.436629 1.084874 2.162906 6.226772 7.136796 6.313886 7.611380 4.168537 8.207945 7.666209 2.448994 3.260759 4.142305 4.795893 0.000000 6.977915 7.694331 6.599327 2.179914 3.778970 2.550320 4.592532 4.604382 4.500454 3.256937 2.679923 4.581078 3.771168 5.841868 5.875816 6.365641 1.102429 2.720575 5.790001 4.510646 8.047464 5.711610 6.290734 5.347389 4.948681 3.267477 3.716238 6.638678 0.000000 8.058804 8.527178 7.596529 2.115852 4.476558 3.114890 5.018520 5.568118 4.444178 3.138718 3.331055 5.665692 4.717693 6.803728 6.403092 7.146754 1.104128 2.818789 6.987577 5.434488 9.053403 6.776779 7.485084 5.260003 4.576679 3.563167 3.083248 7.020786 1.788006 0.000000 7.749386 7.948706 8.316981 2.175120 4.286535 3.287964 4.567577 5.437144 3.979134 2.466376 3.976617 5.816537 5.216525 6.478266 5.820931 6.633098 1.100164 4.056375 7.112909 6.145208 8.588550 7.354990 7.807936 4.560080 4.510231 2.329015 2.523635 6.334353 1.770640 1.779782 0.000000 7.319325 8.147934 6.078303 2.596448 4.072344 2.685285 4.947835 4.856166 4.751461 4.020353 2.164762 4.620532 3.435980 6.193128 6.295835 6.789655 2.656821 1.099603 5.867730 3.946756 8.457822 5.330466 6.184069 5.792385 4.546614 4.740814 4.256920 7.074733 2.817563 2.216623 3.716162 0.000000 6.988942 8.263170 4.524687 3.904299 4.483376 3.339087 5.641784 4.764247 5.851257 5.365544 2.150463 4.052898 2.693225 6.115174 6.841003 7.003171 4.049438 1.101198 5.019696 2.645774 8.277873 3.958990 5.008704 6.951293 5.636514 6.008066 5.809881 7.755434 3.802924 3.801422 5.143990 1.753502 0.000000 7.288070 8.490175 4.992961 3.396057 4.493449 3.140857 5.646240 4.936435 5.756021 4.870798 2.164977 4.320885 2.986396 6.335800 6.929091 7.179419 2.925527 1.096944 5.356305 3.078748 8.572860 4.406464 5.416195 6.794964 5.823964 5.261209 5.296121 7.829990 2.385915 2.751193 3.923904 1.781497 1.772580 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6.311180 6.827522 2.557286 1.101090 5.919554 3.988377 8.554618 5.385007 6.228178 5.751783 4.497439 4.715138 4.156825 7.086932 2.459935 2.355569 3.662959 0.000000 7.050984 8.301446 4.645840 3.929775 4.474519 3.339243 5.618241 4.786302 5.784676 5.330819 2.158588 4.105080 2.740735 6.144452 6.816574 7.004832 4.064847 1.106267 5.069950 2.727463 8.346271 4.039153 5.063452 6.880993 5.515103 6.037619 5.717150 7.723261 3.625406 4.067013 5.148569 1.775654 0.000000 7.426266 8.650454 4.966110 3.539561 4.605424 3.260793 5.769680 5.044578 5.866125 5.008637 2.220116 4.397637 3.015948 6.460587 7.052595 7.305250 3.092634 1.108809 5.404689 3.051790 8.735533 4.384523 5.417539 6.907941 5.879372 5.459296 5.387230 7.960509 2.314350 3.202361 4.044239 1.787856 1.776591 0.000000 2.135447 4.503669 4.627462 6.323039 4.193681 4.965094 5.182878 2.756768 6.604713 7.002151 4.698915 2.177233 3.463987 2.721294 5.158641 4.068013 7.184632 6.010898 1.091301 3.911634 3.547275 3.421778 2.155859 7.349823 6.922188 7.106627 8.054713 6.166724 6.747394 8.046664 7.694899 6.837041 6.086043 6.420143 0.000000 6.530626 8.294415 2.568198 5.100521 4.959595 4.143725 6.349398 4.687997 6.943915 6.520992 2.747147 3.474234 2.202115 5.978380 7.346374 7.147378 5.160681 2.545531 3.911441 1.091915 7.980404 2.140469 3.427674 8.028250 6.921663 6.960608 7.153566 8.386670 4.357272 5.496689 6.073558 3.621521 2.201939 2.460366 5.002601 0.000000 2.120150 2.119264 8.392014 7.836391 5.374980 6.756617 5.339903 4.380918 6.735864 7.813086 7.185498 5.092308 6.471895 3.061128 4.339458 3.044396 9.108886 8.624835 4.830894 7.370333 1.104161 7.167591 5.989817 6.995882 7.006988 7.907374 8.800259 4.779918 9.114432 9.951633 9.444673 9.092751 8.759766 9.335949 3.950423 8.415658 0.000000 2.119600 2.119921 8.528061 7.726236 5.357144 6.732086 5.343658 4.378052 6.783290 7.645324 7.248683 5.123330 6.551564 3.050652 4.350565 3.037384 8.846873 8.760527 4.851534 7.487126 1.104418 7.280080 6.058298 6.972036 7.323856 7.482201 8.694719 4.812066 8.794560 9.811014 9.002564 9.266005 9.081702 9.311618 3.905433 8.549688 1.839639 0.000000 4.594802 6.975664 2.741527 7.595265 5.966125 6.233847 7.204514 4.699270 8.469480 8.607601 5.415593 3.462064 3.963137 5.098923 7.449948 6.484409 8.147126 6.281069 2.173569 3.448830 5.943284 2.195093 1.097627 9.358581 8.664203 8.786743 9.576807 8.501649 7.447858 8.874982 8.793493 7.306858 6.077402 6.436967 2.488883 4.327699 6.163104 6.221139 0.000000 6.726728 9.029479 0.988946 8.131348 7.120099 6.904742 8.501422 6.152367 9.525976 9.395345 5.718054 4.711056 4.442858 6.930661 9.055254 8.319760 8.369189 6.020977 3.915809 3.232062 8.148157 1.985043 2.526420 10.533792 9.598748 9.674902 10.220474 10.139026 7.512598 8.892420 9.134304 7.104478 5.594675 5.926101 4.632177 3.538559 8.373642 8.500728 2.367122 0.000000 0.3107145 0.2551400 0.1436112 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 76779 LenC2= 13137 LenP2D= 42247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.86D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.99126902964 -1013.07659481616 -0.085325786521 -1013.25606578529 -0.179470969137 -1013.28431199513 -0.028246209841 -1013.31165109426 -0.027339099122 -1013.31362375879 -0.001972664538 -1013.31377343944 -0.000149680646 -1013.31382466725 -0.000051227806 -1013.31383105798 -0.000006390737 -1013.31407611288 -0.000245054897 -1013.31407671877 -0.000000605893 -1013.31407667177 0.000000046998 -1013.31407697111 -0.000000299336 -1013.31407698777 -0.000000016661 -1013.31407698881 -0.000000001042 -1013.31407698885 -0.000000000035 -1013.31407698896 -0.000000000113 -1013.31407699 17 1.009264749260e+03 -6.167544105597e+03 2.242665493146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99637918e-01 -3.79800713e-02 -4.58386452e-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 8 8 8 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 1 1 1 0.010512890 -0.009773012 -0.001674714 -0.016557276 -0.009793518 0.000229141 0.027310382 -0.002685425 0.000992168 -0.005049350 -0.009024418 -0.021679094 0.001051922 0.011524551 -0.000926889 -0.020448012 0.002543096 0.007092616 -0.005996863 0.006794456 -0.002667117 0.005258651 -0.005677169 -0.000044694 -0.003472209 0.007470965 0.007069017 0.000865061 0.008846529 0.010925487 0.012962140 -0.006757135 0.000861751 -0.008029604 -0.008618184 -0.003966318 -0.003701243 0.010655739 0.000866240 -0.011547120 0.012544792 0.002128802 0.000554430 -0.003091032 0.000106171 0.015019150 0.005365217 -0.001227738 0.007215147 0.008774438 0.012528743 0.002543868 0.008445087 0.006182367 -0.012353258 -0.009606096 -0.003149428 -0.004544501 0.003508235 0.001868969 -0.003725595 -0.005497873 -0.000153551 -0.001456745 -0.001515984 -0.000076255 0.004268514 0.005417812 0.001218240 0.001917130 -0.000955407 -0.001707914 0.001359245 0.002811235 -0.003328442 0.002496978 -0.001518681 -0.000249306 0.000640831 -0.003561568 -0.002349544 -0.004884213 0.001530528 0.000974012 -0.000524245 -0.003637732 0.001630680 0.002476407 0.003611105 -0.004664608 -0.006562254 -0.001218774 0.000282148 -0.002672151 0.001200478 -0.001463854 0.002007849 -0.001810095 0.000611236 0.005620197 0.004626603 -0.003359257 0.002340983 0.003347921 0.001260760 0.002830881 0.000139442 -0.000696579 -0.001013329 -0.007919448 -0.001326845 -0.000871321 -0.008068716 -0.000383436 0.004197022 -0.007946976 -0.001574835 -0.000040388 -0.000480986 -0.000158129 0.027310382 0.006672478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.32532704210 -1013.32566963212 -0.000342590016 -1013.32566399211 0.000005640008 -1013.32567184771 -0.000007855601 -1013.32586238288 -0.000190535168 -1013.32586199636 0.000000386513 -1013.32586298840 -0.000000992040 -1013.32586334040 -0.000000351995 -1013.32586338280 -0.000000042400 -1013.32586338336 -0.000000000563 -1013.32586338377 -0.000000000407 -1013.32586338377 -0.000000000001 -1013.32586338381 -0.000000000036 -1013.32586338 13 1.008441663837e+03 -6.129253486836e+03 2.223986311484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807900 -18.806406 -18.782905 -14.018173 -10.015207 -9.963029 -9.961573 -9.955549 -9.940939 -9.935275 -9.924337 -9.920806 -9.914761 -9.912659 -9.907276 -9.907098 -9.906409 -9.901737 -9.896464 -9.895164 -9.892604 -9.884109 -9.883498 -1.023771 -0.959481 -0.939932 -0.867886 -0.795526 -0.770561 -0.731354 -0.723555 -0.701878 -0.678449 -0.659692 -0.656080 -0.636898 -0.618091 -0.589955 -0.581509 -0.571624 -0.550175 -0.530873 -0.518697 -0.495624 -0.474037 -0.467643 -0.458162 -0.452799 -0.447465 -0.430637 -0.423867 -0.415778 -0.407546 -0.395940 -0.385895 -0.384594 -0.377070 -0.372554 -0.366954 -0.359170 -0.351802 -0.345564 -0.343529 -0.338340 -0.336438 -0.329543 -0.323061 -0.316382 -0.313277 -0.310880 -0.302278 -0.299854 -0.289492 -0.276378 -0.275123 -0.247438 -0.226090 -0.223033 -0.180660 -0.174984 -0.148229 -0.052368 -0.048769 -0.013803 0.010588 0.027649 0.037661 0.041204 0.055896 0.072093 0.079259 0.084887 0.093055 0.099913 0.101910 0.106412 0.115443 0.116938 0.128370 0.136641 0.140766 0.150511 0.156070 0.157178 0.162766 0.164303 0.171170 0.174550 0.180034 0.182503 0.188298 0.191437 0.197925 0.207582 0.211058 0.221563 0.223884 0.231568 0.236718 0.237727 0.245102 0.251404 0.260296 0.262506 0.267014 0.276697 0.279917 0.280859 0.285441 0.290676 0.296122 0.299109 0.301973 0.316363 0.320165 0.323707 0.331460 0.338763 0.342971 0.343996 0.350578 0.354304 0.361625 0.372472 0.375721 0.380166 0.382368 0.388530 0.399153 0.400878 0.405839 0.412784 0.422194 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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AuxInfo=1/0/N:18,17,23,19,9,10,15,20,21,11,7,22,12,13,16,5,8,6,14,4,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OOONC3C3C3C3CCC3C3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s4s9;s6;s8;s11s12;s1s8;s7;s2s14s15;s4;s11;s12;s13;s1s2;s3s20;s19s22;s9;s9;s10;s10;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000180700 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:18,17,23,19,9,10,15,20,21,11,7,22,12,13,16,5,8,6,14,4,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OOONC3C3C3C3CCC3C3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s4s9;s6;s8;s11s12;s1s8;s7;s2s14s15;s4;s11;s12;s13;s1s2;s3s20;s19s22;s9;s9;s10;s10;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11301.inp" -scrdir="/scratch/" chk=000180700-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 000180700 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 16 16 16 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 1 1 1 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 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 0 0 0 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 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 (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| 0.000448 0.000116 0.047102 0.009703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.4996399867 264 620 264 81 81 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 40 40 40 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 0 290.2081999999998 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5.038002 2.528544 6.338319 6.569059 3.816557 1.426102 2.476611 3.039959 5.306911 4.438681 6.460730 5.032124 0.000000 5.471659 7.324079 2.396286 4.942718 4.302380 3.775374 5.720169 3.791742 6.516020 6.262174 2.501366 2.471296 1.429528 5.008063 6.582543 6.242801 5.241936 2.913078 2.820383 0.000000 1.486134 1.482553 8.105903 7.119584 4.681655 6.085190 4.657694 3.714206 6.101882 7.070055 6.599244 4.541911 5.946605 2.326582 3.677848 2.309244 8.334345 8.089062 4.404424 6.933992 0.000000 5.340483 7.480987 1.409628 6.185435 5.159876 4.928400 6.556843 4.294138 7.545817 7.422939 3.787198 2.839938 2.462503 5.248514 7.202225 6.602419 6.537836 4.311782 2.433319 1.399952 6.819139 0.000000 4.223490 6.513860 2.477880 6.519130 4.986658 5.161518 6.282614 3.811903 7.483213 7.568259 4.318201 2.468989 2.865530 4.436598 6.664054 5.833599 7.076865 5.215075 1.401530 2.454783 5.670817 1.422371 0.000000 6.206221 5.131963 9.886778 3.437711 3.436484 3.917565 2.174929 4.677278 1.104421 2.167110 5.296148 5.942646 6.172784 4.856487 2.682161 4.069278 4.611081 6.176327 7.198368 7.573092 6.357957 8.559945 8.409096 0.000000 6.099198 5.511179 8.893858 2.800644 2.945380 3.112289 2.157899 4.228696 1.109213 2.164168 4.287327 5.270021 5.253062 4.722864 3.109761 4.289807 4.141896 4.985550 6.593390 6.567140 6.520260 7.638433 7.664693 1.782005 0.000000 6.524455 6.143453 8.961549 2.131509 3.214172 3.035355 2.813539 4.516934 2.173468 1.115442 4.328532 5.438617 5.361576 5.158925 3.854274 4.891174 2.711309 5.068290 6.751644 6.647122 7.055431 7.730434 7.787552 2.460664 3.083685 0.000000 7.535872 7.123656 9.416445 2.106677 3.897872 3.367820 3.460921 5.342304 2.180486 1.107752 4.530075 6.168315 5.817540 6.110200 4.638701 5.827010 2.651557 4.857141 7.576778 7.026221 8.095847 8.262509 8.516948 2.538659 2.462588 1.789661 0.000000 4.488592 2.815784 9.691255 4.938435 3.478448 4.700417 2.192086 4.014013 2.791674 4.109926 5.920156 5.465825 6.248137 3.445461 1.092972 2.180127 6.276810 7.177717 6.374428 7.651092 4.205250 8.289350 7.739228 2.489239 3.314435 4.178145 4.847555 0.000000 7.233830 7.958219 6.648318 2.129820 3.906869 2.591592 4.727612 4.777580 4.575996 3.340492 2.628506 4.713964 3.792994 6.057165 6.053177 6.577953 1.099514 2.525667 5.944513 4.500863 8.330625 5.766277 6.400765 5.444831 4.921196 3.488940 3.711469 6.818706 0.000000 8.271407 8.639444 7.978370 2.160104 4.577670 3.255376 5.017327 5.750740 4.328527 2.997933 3.577224 5.919778 4.986225 6.960463 6.410749 7.229306 1.107325 3.111156 7.265026 5.753502 9.235541 7.114865 7.791403 5.095695 4.427241 3.454013 2.809159 6.983156 1.793914 0.000000 7.736236 7.948000 8.310473 2.120592 4.234420 3.238069 4.532040 5.392347 3.991235 2.491193 3.930216 5.761573 5.149091 6.441263 5.796361 6.603166 1.109746 4.061269 7.063127 6.092993 8.590710 7.317568 7.754399 4.575692 4.527233 2.320334 2.614770 6.328957 1.782999 1.792061 0.000000 7.404755 8.221609 6.161428 2.622626 4.084787 2.686868 4.953558 4.899605 4.718617 3.971331 2.176471 4.674565 3.467693 6.247043 6.311179 6.827522 2.557287 1.101090 5.919554 3.988376 8.554618 5.385007 6.228177 5.751784 4.497439 4.715139 4.156826 7.086932 2.459936 2.355569 3.662959 0.000000 7.050983 8.301446 4.645840 3.929775 4.474520 3.339243 5.618242 4.786302 5.784676 5.330818 2.158588 4.105081 2.740735 6.144453 6.816574 7.004832 4.064847 1.106267 5.069950 2.727463 8.346272 4.039154 5.063452 6.880994 5.515103 6.037619 5.717150 7.723261 3.625406 4.067013 5.148569 1.775653 0.000000 7.426266 8.650455 4.966111 3.539561 4.605425 3.260794 5.769680 5.044579 5.866126 5.008637 2.220117 4.397638 3.015949 6.460587 7.052595 7.305250 3.092634 1.108809 5.404689 3.051790 8.735534 4.384523 5.417539 6.907942 5.879372 5.459296 5.387231 7.960509 2.314351 3.202360 4.044239 1.787856 1.776591 0.000000 2.135446 4.503669 4.627463 6.323039 4.193681 4.965095 5.182879 2.756768 6.604714 7.002151 4.698915 2.177233 3.463987 2.721294 5.158641 4.068013 7.184633 6.010899 1.091302 3.911635 3.547275 3.421778 2.155859 7.349823 6.922188 7.106627 8.054714 6.166724 6.747394 8.046665 7.694900 6.837041 6.086044 6.420144 0.000000 6.530626 8.294415 2.568199 5.100520 4.959595 4.143725 6.349398 4.687997 6.943915 6.520991 2.747146 3.474235 2.202116 5.978381 7.346374 7.147378 5.160680 2.545531 3.911441 1.091915 7.980404 2.140470 3.427674 8.028250 6.921662 6.960608 7.153566 8.386670 4.357272 5.496689 6.073558 3.621520 2.201939 2.460366 5.002602 0.000000 2.120151 2.119264 8.392014 7.836392 5.374980 6.756617 5.339903 4.380918 6.735864 7.813086 7.185498 5.092307 6.471895 3.061128 4.339459 3.044396 9.108885 8.624836 4.830895 7.370334 1.104161 7.167590 5.989817 6.995882 7.006988 7.907374 8.800259 4.779918 9.114432 9.951633 9.444674 9.092751 8.759767 9.335950 3.950422 8.415658 0.000000 2.119600 2.119921 8.528061 7.726237 5.357144 6.732086 5.343658 4.378052 6.783290 7.645324 7.248683 5.123329 6.551564 3.050652 4.350565 3.037384 8.846873 8.760528 4.851535 7.487126 1.104418 7.280080 6.058298 6.972036 7.323855 7.482202 8.694719 4.812066 8.794560 9.811014 9.002565 9.266005 9.081702 9.311618 3.905433 8.549688 1.839638 0.000000 4.594802 6.975664 2.741527 7.595265 5.966125 6.233847 7.204514 4.699269 8.469480 8.607601 5.415592 3.462064 3.963137 5.098923 7.449948 6.484408 8.147126 6.281070 2.173569 3.448830 5.943284 2.195093 1.097628 9.358581 8.664202 8.786743 9.576808 8.501648 7.447858 8.874982 8.793493 7.306858 6.077403 6.436968 2.488883 4.327700 6.163104 6.221139 0.000000 6.726728 9.029479 0.988945 8.131348 7.120099 6.904743 8.501423 6.152367 9.525977 9.395345 5.718054 4.711057 4.442859 6.930662 9.055254 8.319760 8.369189 6.020977 3.915809 3.232062 8.148157 1.985044 2.526420 10.533792 9.598748 9.674902 10.220475 10.139026 7.512598 8.892419 9.134305 7.104478 5.594675 5.926101 4.632177 3.538559 8.373643 8.500728 2.367123 0.000000 C19H17NO3 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 0 290.2081999999998 AuxInfo=1/0/N:18,17,23,19,9,10,15,20,21,11,7,22,12,13,16,5,8,6,14,4,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40OOONC3C3C3C3CCC3C3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s4s9;s6;s8;s11s12;s1s8;s7;s2s14s15;s4;s11;s12;s13;s1s2;s3s20;s19s22;s9;s9;s10;s10;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3107145 0.2551400 0.1436112 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= 76779 LenC2= 13137 LenP2D= 42247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.86D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1013.01942972133 -1013.09453836162 -0.075108640291 -1013.26443115368 -0.169892792063 -1013.28976303403 -0.025331880352 -1013.32267222103 -0.032909187000 -1013.32538710838 -0.002714887349 -1013.32565331136 -0.000266202978 -1013.32572238414 -0.000069072782 -1013.32573070808 -0.000008323940 -1013.32587982836 -0.000149120282 -1013.32588050752 -0.000000679161 -1013.32588044432 0.000000063205 -1013.32588073504 -0.000000290725 -1013.32588075470 -0.000000019652 -1013.32588075646 -0.000000001768 -1013.32588075659 -0.000000000124 -1013.32588075660 -0.000000000007 -1013.32588075668 -0.000000000090 -1013.32588076 18 1.008441562088e+03 -6.129253261212e+03 2.223986178380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134218. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D+03 2.50D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.00D+02 2.91D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.46D+00 1.20D-01. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 9.54D-04 1.98D-03. 87 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.30D-07 2.20D-05. 15 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.12D-11 6.31D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 5.60D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.562 19.073 295.897 0.703 -5.841 110.865 748.594 64.886 588.929 3.206 -25.353 184.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4586S 2017-09-20T12:53:35.000+02:00 -18.80790 -18.80641 -18.78290 -14.01817 -10.01521 -9.96303 -9.96157 -9.95555 -9.94094 -9.93528 -9.92434 -9.92081 -9.91476 -9.91266 -9.90728 -9.90710 -9.90641 -9.90174 -9.89647 -9.89516 -9.89260 -9.88411 -9.88350 -1.02377 -0.95948 -0.93993 -0.86789 -0.79553 -0.77056 -0.73136 -0.72356 -0.70188 -0.67845 -0.65969 -0.65608 -0.63690 -0.61809 -0.58996 -0.58151 -0.57163 -0.55018 -0.53087 -0.51870 -0.49562 -0.47404 -0.46765 -0.45816 -0.45280 -0.44747 -0.43064 -0.42387 -0.41578 -0.40755 -0.39594 -0.38590 -0.38459 -0.37707 -0.37255 -0.36695 -0.35917 -0.35180 -0.34556 -0.34353 -0.33834 -0.33644 -0.32954 -0.32306 -0.31638 -0.31328 -0.31088 -0.30228 -0.29985 -0.28949 -0.27638 -0.27512 -0.24744 -0.22609 -0.22303 -0.18066 -0.17499 -0.14823 -0.05237 -0.04877 -0.01381 0.01059 0.02765 0.03766 0.04120 0.05589 0.07209 0.07926 0.08488 0.09305 0.09991 0.10191 0.10641 0.11544 0.11694 0.12837 0.13663 0.14076 0.15051 0.15607 0.15717 0.16276 0.16430 0.17117 0.17454 0.18003 0.18250 0.18830 0.19143 0.19792 0.20757 0.21106 0.22155 0.22388 0.23155 0.23670 0.23772 0.24510 0.25140 0.26029 0.26250 0.26702 0.27669 0.27992 0.28086 0.28544 0.29068 0.29612 0.29910 0.30196 0.31635 0.32016 0.32370 0.33146 0.33877 0.34297 0.34399 0.35056 0.35430 0.36162 0.37247 0.37572 0.38016 0.38237 0.38853 0.39915 0.40087 0.40584 0.41278 0.42220 0.42473 0.42877 0.43459 0.44172 0.44753 0.45497 0.46738 0.48185 0.48310 0.48986 0.50357 0.50684 0.51370 0.52088 0.52999 0.54712 0.54776 0.56308 0.58269 0.58769 0.59693 0.60466 0.61124 0.62043 0.63166 0.63826 0.65927 0.67915 0.69148 0.70074 0.71321 0.71614 0.73618 0.74214 0.76562 0.76860 0.78356 0.80064 0.82304 0.82902 0.83890 0.85041 0.85486 0.86879 0.87961 0.89140 0.90332 0.92912 0.94121 0.96159 0.97334 0.98196 0.99455 1.00017 1.02142 1.02658 1.04353 1.05867 1.07161 1.07766 1.08166 1.08562 1.09727 1.10732 1.11715 1.13816 1.14100 1.15581 1.17297 1.18577 1.20458 1.21226 1.22036 1.23897 1.25904 1.27086 1.28709 1.29595 1.31793 1.36111 1.37892 1.40064 1.42142 1.51630 1.55724 1.73601 1.76589 1.79296 22.27238 22.45698 22.46386 22.51897 22.54977 22.56698 22.58247 22.60988 22.62145 22.65514 22.66541 22.67103 22.71520 22.73192 22.74072 22.77456 22.79837 22.82342 22.84285 31.55802 41.52944 41.53971 41.55882 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 O O O 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 H H H -0.298445 -0.267752 -0.438830 -0.154366 -0.043419 0.008003 0.500425 0.225949 -0.589287 -0.410098 0.015819 0.181770 0.425716 -0.055689 -0.658494 0.192973 -0.643392 -0.847850 -0.374922 -0.595840 -0.195379 0.287943 -0.451763 0.225941 0.236904 0.217234 0.220589 0.260766 0.259388 0.229060 0.221311 0.255831 0.238766 0.219697 0.293569 0.271215 0.233579 0.232622 0.218185 0.352270 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 N C C C C C C C C C C C C C C C C C C C -0.298445 -0.267752 -0.086560 -0.154366 -0.043419 0.008003 0.500425 0.225949 -0.126442 0.027725 0.015819 0.181770 0.425716 -0.055689 -0.397729 0.192973 0.066368 -0.133555 -0.081353 -0.324625 0.270822 0.287943 -0.233578 0.00000 6.63615810e-01 2.66100422e-01 3.27342334e-01 3.37561638e+02 1.90726326e+01 2.95896938e+02 7.03408956e-01 -5.84084721e+00 1.10864817e+02 -77.5758 -0.0007 -0.0003 -0.0001 4.6020 8.0568 11.2678 51.9879 71.6590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.5679 51.9632 71.6573 90.4787 115.2808 137.7730 160.5213 171.9364 180.9543 196.8346 230.3904 238.4163 270.3862 279.9746 297.5810 327.0633 331.6060 340.1470 350.5393 359.7927 378.0852 383.4988 405.3253 427.0906 460.1084 468.6045 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