Gaussian 09 GINC-KIMIK2121 CBGUSER 000146038 EM64L-G09RevD.01 20-Jul-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 278.20079999999984 1 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27860.inp" -scrdir="/scratch/" chk=000146038.chk nprocshared=8 mem=21GB #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 000146038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 21 20 22 6 7 19 20 22 41 21 22 42 8 10 9 11 12 18 13 18 14 23 24 15 25 26 16 27 28 17 29 30 16 31 32 17 33 34 35 36 37 38 39 20 21 40 1.229 1.2312 1.3441 1.3441 1.4165 1.3883 1.3928 1.0161 1.3679 1.3822 1.0157 1.3991 1.4979 1.3992 1.4979 1.5057 1.3967 1.5058 1.3966 1.528 1.097 1.0938 1.5279 1.0942 1.097 1.5301 1.0972 1.0965 1.5299 1.0965 1.0973 1.526 1.0958 1.0975 1.5261 1.0976 1.0958 1.0957 1.0975 1.0976 1.0957 1.0879 1.5064 1.3453 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 6 7 20 20 22 21 21 22 3 3 8 3 3 9 6 6 12 7 7 13 6 6 6 14 14 23 7 7 7 15 15 25 8 8 8 16 16 27 9 9 9 17 17 29 10 10 10 16 16 31 11 11 11 17 17 33 12 12 12 14 14 35 13 13 13 15 15 37 8 8 9 3 3 20 1 1 4 5 5 19 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 19 19 22 41 41 22 42 42 8 10 10 9 11 11 12 18 18 13 18 18 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 9 39 39 20 21 21 4 19 19 19 40 40 4 5 5 123.3422 118.3016 118.3076 126.2972 116.8481 116.772 123.4098 117.6934 118.8911 119.5297 117.6065 122.8109 119.5314 117.6068 122.8088 121.2049 118.5281 120.1995 121.2056 118.5245 120.2023 112.5635 108.6163 112.4423 108.5349 106.2468 108.2877 112.5432 112.2567 108.688 106.3415 108.4981 108.3704 113.0219 108.0776 109.9666 109.2126 108.7981 107.621 113.0468 109.9613 108.0629 108.8045 109.1994 107.6215 110.5528 109.6775 109.9464 110.1273 109.4094 107.0618 110.5465 109.95 109.6761 109.4029 110.1329 107.0671 110.7973 109.5747 109.7864 110.1795 109.4101 107.0158 110.8104 109.7784 109.5815 109.3986 110.1767 107.0176 120.5133 119.7422 119.7445 123.18 120.4057 116.4141 122.3059 121.9175 115.7234 123.8153 114.5332 121.6464 122.7828 123.0268 114.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 7 7 19 19 6 6 19 19 6 6 7 7 22 22 41 41 20 20 41 41 22 22 42 42 21 21 42 42 3 3 10 10 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 6 6 6 18 18 18 6 6 12 12 7 7 7 18 18 18 7 7 13 13 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 3 3 21 21 3 3 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 8 10 8 10 9 11 9 11 20 21 20 21 1 19 1 19 2 5 2 5 19 40 19 40 2 4 2 4 12 18 12 18 14 23 24 14 23 24 13 18 13 18 15 25 26 15 25 26 16 27 28 16 27 28 9 39 9 39 17 29 30 17 29 30 8 39 8 39 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 4 1 4 5 40 5 40 1.3783 178.8068 -176.0403 1.3882 -1.3991 -178.8258 176.0194 -1.4073 -90.1362 90.0 92.3131 -87.5506 172.8538 -4.5393 -3.715 178.8919 -177.5548 2.1645 -0.9837 178.7356 -0.933 178.2543 179.9449 -0.8677 -179.4849 0.7965 -0.3728 179.9087 -178.3945 -1.3776 4.3169 -178.6662 163.7987 -75.9891 43.8376 -18.8635 101.3487 -138.8246 178.4338 1.4182 -4.2794 178.705 -163.7178 -43.7812 76.0805 18.9462 138.8828 -101.2555 -18.1654 102.82 -139.9609 164.8671 -74.1475 43.0716 1.4791 -178.4293 178.5269 -1.3814 18.0292 139.8464 -102.9454 -165.0049 -43.1877 74.0205 -1.4991 178.4093 -178.5455 1.3628 46.9077 168.5336 -73.9977 -73.3514 48.2744 165.7431 170.3899 -67.9842 49.4845 -47.001 73.8947 -168.6289 -170.3039 -49.4083 68.0682 73.3103 -165.7941 -48.3176 46.4783 168.2608 -74.4813 -73.8611 47.9213 165.1793 168.9286 -69.2889 47.969 -46.3594 74.589 -168.1515 -168.8243 -47.8759 69.3836 73.9685 -165.0831 -47.8236 -61.9136 176.6593 59.2683 176.7264 55.2993 -62.0917 59.3107 -62.1164 -179.5074 61.9106 -59.2623 -176.6469 -59.3099 179.5173 62.1326 -176.7315 62.0956 -55.289 6.7498 -175.8461 -173.3814 4.0228 178.2915 -0.8401 -1.5812 179.2872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13335 LenP2D= 42923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.15D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00591 0.00679 0.00685 0.01059 0.01236 0.01253 0.01381 0.01467 0.01490 0.01633 0.01712 0.01798 0.01819 0.01835 0.02023 0.02129 0.02208 0.02289 0.02351 0.02515 0.02794 0.02811 0.03060 0.03102 0.03652 0.04123 0.04129 0.04224 0.04367 0.04401 0.04929 0.04932 0.05302 0.05343 0.05799 0.05806 0.06000 0.06042 0.07295 0.07347 0.07907 0.07934 0.08096 0.08141 0.09257 0.09326 0.09448 0.09464 0.09575 0.09590 0.11638 0.11666 0.12177 0.12185 0.15164 0.15937 0.16000 0.16020 0.18475 0.18529 0.19296 0.19550 0.21786 0.23231 0.23441 0.23631 0.24055 0.24297 0.24540 0.24893 0.24996 0.25128 0.25463 0.26711 0.28501 0.28545 0.28808 0.28843 0.28910 0.29648 0.30351 0.31275 0.31444 0.32212 0.33116 0.33851 0.33946 0.33952 0.33956 0.33980 0.33989 0.34013 0.34024 0.34071 0.34130 0.34147 0.34154 0.34160 0.34180 0.34374 0.34792 0.35043 0.35651 0.40321 0.41655 0.43466 0.43871 0.44178 0.44879 0.45012 0.45605 0.45977 0.47078 0.50220 0.54675 0.55530 0.56076 0.89891 0.90647 RFO step: Lambda=-2.71101776D-07. 1 2 0.00104895 0.00000075 0.00000106 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.38142 2.35673 2.64099 2.64122 2.75046 2.68099 2.66373 1.94115 2.60345 2.69682 1.93454 2.67354 2.86533 2.67323 2.86515 2.87637 2.66865 2.87693 2.66877 2.92375 2.09749 2.08820 2.92298 2.08809 2.09746 2.91462 2.09554 2.08970 2.91520 2.08997 2.09551 2.91345 2.08609 2.09131 2.91326 2.09128 2.08602 2.08572 2.09320 2.09324 2.08565 2.07339 2.78922 2.59778 2.06725 2.15911 2.06145 2.06023 2.23375 2.03301 2.01642 2.16255 2.11778 2.00286 2.06644 2.07496 2.14174 2.06709 2.07513 2.14094 2.11683 2.06481 2.10151 2.11759 2.06422 2.10133 1.96367 1.90152 1.92061 1.90839 1.91328 1.85300 1.96248 1.92128 1.90228 1.91334 1.90798 1.85319 1.97685 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-0.00147 -0.00136 -0.00161 -0.00148 -0.00138 -0.00012 0.00009 -0.00010 -0.00016 0.00005 -0.00014 -0.00015 0.00007 -0.00012 0.00003 0.00000 -0.00018 0.00004 0.00000 -0.00018 0.00002 -0.00001 -0.00019 -0.00005 0.00057 0.00029 0.00092 0.00007 -0.00013 -0.00029 -0.00049 2.38152 2.35678 2.64128 2.64143 2.75056 2.68110 2.66380 1.94121 2.60354 2.69686 1.93458 2.67354 2.86548 2.67321 2.86528 2.87638 2.66866 2.87693 2.66877 2.92387 2.09752 2.08823 2.92307 2.08816 2.09751 2.91461 2.09562 2.08967 2.91521 2.08992 2.09559 2.91341 2.08612 2.09130 2.91326 2.09126 2.08606 2.08574 2.09320 2.09323 2.08567 2.07342 2.78922 2.59783 2.06723 2.15905 2.06161 2.06009 2.23381 2.03304 2.01634 2.16258 2.11775 2.00286 2.06638 2.07497 2.14180 2.06711 2.07504 2.14102 2.11673 2.06483 2.10158 2.11748 2.06419 2.10146 1.96383 1.90161 1.92033 1.90844 1.91332 1.85293 1.96264 1.92108 1.90228 1.91352 1.90802 1.85298 1.97666 1.88715 1.90382 1.90717 1.93312 1.85116 1.97794 1.90357 1.88628 1.93308 1.90731 1.85077 1.93888 1.89575 1.91367 1.93401 1.91486 1.86510 1.93826 1.91391 1.89609 1.91544 1.93312 1.86549 1.91804 1.91115 1.92494 1.92604 1.91856 1.86451 1.91831 1.92466 1.91084 1.91799 1.92695 1.86449 2.14347 2.06984 2.06986 2.04252 2.12531 2.11535 2.13306 2.17493 1.97520 2.10830 2.03995 2.13493 2.17496 2.13710 1.97113 0.05595 -3.09489 3.12096 -0.02988 -0.05652 3.09253 -3.12159 0.02746 -1.52931 1.61545 1.54011 -1.59831 -3.14140 -0.00001 -0.00091 3.14048 3.13998 -0.00189 -0.00052 3.14079 -0.00201 3.13936 -3.14156 -0.00020 -3.13896 0.00291 0.00072 -3.14060 3.12928 -0.02139 -0.00269 3.12983 2.90020 -1.26350 0.76122 -0.25106 1.86842 -2.39005 -3.13024 0.02247 0.00360 -3.12688 -2.89061 -0.75164 1.27395 0.25878 2.39774 -1.85986 -0.29140 1.82470 -2.45280 2.85946 -1.30762 0.69806 -0.00986 3.13699 3.12273 -0.01360 0.28262 2.44468 -1.83387 -2.87033 -0.70827 1.29637 0.00931 -3.13754 -3.12127 0.01506 0.79264 2.92409 -1.32682 -1.32295 0.80851 2.84078 2.93557 -1.21616 0.81611 -0.80112 1.31882 -2.93129 -2.94434 -0.82440 1.20867 1.31423 -2.84901 -0.81594 0.82410 2.94241 -1.29380 -1.28068 0.83763 2.88460 2.96938 -1.19549 0.85148 -0.81610 1.30108 -2.93551 -2.96196 -0.84478 1.20181 1.28852 -2.87748 -0.83089 -1.09443 3.07939 1.02729 3.07969 0.97033 -1.08177 1.02433 -1.08503 -3.13713 1.09508 -1.02610 -3.07836 -1.02397 3.13804 1.08577 -3.07963 1.08238 -0.96989 0.00410 -3.13728 -3.14063 0.00117 3.13807 -0.00329 -0.00023 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000023 0.005537 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.656725e-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 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 21 20 22 6 7 19 20 22 41 21 22 42 8 10 9 11 12 18 13 18 14 23 24 15 25 26 16 27 28 17 29 30 16 31 32 17 33 34 35 36 37 38 39 20 21 40 1.2602 1.2471 1.3976 1.3977 1.4555 1.4187 1.4096 1.0272 1.3777 1.4271 1.0237 1.4148 1.5163 1.4146 1.5162 1.5221 1.4122 1.5224 1.4123 1.5472 1.1099 1.105 1.5468 1.105 1.1099 1.5424 1.1089 1.1058 1.5427 1.106 1.1089 1.5417 1.1039 1.1067 1.5416 1.1067 1.1039 1.1037 1.1077 1.1077 1.1037 1.0972 1.476 1.3747 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 6 7 20 20 22 21 21 22 3 3 8 3 3 9 6 6 12 7 7 13 6 6 6 14 14 23 7 7 7 15 15 25 8 8 8 16 16 27 9 9 9 17 17 29 10 10 10 16 16 31 11 11 11 17 17 33 12 12 12 14 14 35 13 13 13 15 15 37 8 8 9 3 3 20 1 1 4 5 5 19 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 19 19 22 41 41 22 42 42 8 10 10 9 11 11 12 18 18 13 18 18 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 9 39 39 20 21 21 4 19 19 19 40 40 4 5 5 123.7078 118.1123 118.0425 127.9847 116.4829 115.5323 123.9048 121.3399 114.7553 118.3986 118.8866 122.7125 118.4355 118.8964 122.6667 121.2852 118.305 120.4077 121.3288 118.2709 120.3972 112.5103 108.9491 110.0429 109.3425 109.6227 106.1693 112.4421 110.081 108.9928 109.6265 109.3191 106.1797 113.265 108.1158 109.08 109.2847 110.7463 106.0645 113.3381 109.0615 108.0719 110.7411 109.2957 106.0408 111.0814 108.6241 109.6473 110.8054 109.72 106.8618 111.0456 109.6603 108.6465 109.7527 110.7532 106.8842 109.908 109.5023 110.2886 110.3568 109.9157 106.8234 109.9227 110.2729 109.4849 109.8821 110.4094 106.8223 122.8065 118.5963 118.5966 117.0353 121.7687 121.1957 122.2222 124.6028 113.175 120.7999 116.879 122.3212 124.6168 122.4434 112.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 7 7 19 19 6 6 19 19 6 6 7 7 22 22 41 41 20 20 41 41 22 22 42 42 21 21 42 42 3 3 10 10 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 6 6 6 18 18 18 6 6 12 12 7 7 7 18 18 18 7 7 13 13 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 3 3 21 21 3 3 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 8 10 8 10 9 11 9 11 20 21 20 21 1 19 1 19 2 5 2 5 19 40 19 40 2 4 2 4 12 18 12 18 14 23 24 14 23 24 13 18 13 18 15 25 26 15 25 26 16 27 28 16 27 28 9 39 9 39 17 29 30 17 29 30 8 39 8 39 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 4 1 4 5 40 5 3.1728 -177.3642 178.8209 -1.716 -3.2202 177.2088 -178.8711 1.5579 -87.6509 92.5502 88.2478 -91.5511 -179.9936 0.0298 -0.0807 179.9427 179.8477 -0.0826 -0.0659 180.0038 -0.0658 179.9105 -179.983 -0.0068 -179.833 0.0991 0.0892 -179.9787 179.3108 -1.2186 -0.1305 179.3402 166.084 -72.4925 43.5264 -14.4774 106.9461 -137.035 -179.3307 1.3092 0.2231 -179.1369 -165.5573 -43.0148 73.0632 14.8908 137.4333 -106.4887 -16.6329 104.6257 -140.4616 163.9075 -74.834 40.0788 -0.5315 179.7572 178.944 -0.7673 16.1025 139.962 -105.1862 -164.5509 -40.6914 74.1603 0.4854 -179.8033 -178.8808 0.8305 45.488 167.6031 -75.9523 -75.7109 46.4042 162.8488 168.2819 -69.603 46.8416 -45.9683 75.4984 -168.0103 -168.7667 -47.3 69.1912 75.2247 -163.3086 -46.8174 47.143 168.5258 -74.1982 -73.4552 47.9276 165.2036 170.0552 -68.562 48.714 -46.6797 74.619 -168.1259 -169.6169 -48.3182 68.9368 73.9188 -164.7825 -47.5275 -62.6992 176.431 58.8651 176.4623 55.5926 -61.9733 58.6984 -62.1713 -179.7373 62.7415 -58.7911 -176.3669 -58.671 179.7964 62.2206 -176.4511 62.0163 -55.5595 0.2383 -179.7857 -179.9616 0.0144 179.7939 -0.181 0.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595500 0.000000 2.937715 5.523455 0.000000 2.293824 2.304970 3.774407 0.000000 4.010539 2.298124 3.678523 2.329775 0.000000 3.516260 6.297254 1.344090 4.569490 4.453216 0.000000 3.627405 6.246539 1.344138 4.533215 4.421124 2.366281 0.000000 4.625605 7.671109 2.370196 5.913826 5.753636 1.399113 2.774220 0.000000 4.713009 7.628508 2.370292 5.885257 5.728152 2.774302 1.399152 2.425304 0.000000 3.623262 5.902584 2.432303 4.368517 4.277026 1.497876 3.703337 2.544077 4.269641 0.000000 3.840896 5.791139 2.432352 4.290270 4.208384 3.703336 1.497879 4.269575 2.544090 4.847719 0.000000 5.660335 8.718907 3.756660 7.006681 6.855169 2.531308 4.279347 1.505693 3.803883 2.992539 5.774545 0.000000 5.808235 8.641047 3.756911 6.956721 6.810731 4.279600 2.531489 3.804069 1.505849 5.774781 2.992608 5.031488 0.000000 4.669673 7.227131 3.736994 5.684618 5.740175 2.516869 4.869747 2.883077 5.111365 1.527951 6.159523 2.515477 6.579156 0.000000 4.925010 7.089112 3.736590 5.593038 5.662923 4.869227 2.516522 5.110771 2.882825 6.159007 1.527887 6.578293 2.515629 7.344074 0.000000 5.808312 8.367336 4.202535 6.867827 6.613563 2.866298 5.081026 2.531820 4.944713 2.510041 6.508424 1.530052 6.306132 1.525963 7.546821 0.000000 6.018842 8.246991 4.202906 6.791621 6.545906 5.081498 2.866556 4.945263 2.532178 6.508862 2.509980 6.306584 1.529890 7.547741 1.526069 7.439022 0.000000 5.114217 8.245061 2.729382 6.457471 6.286418 2.403074 2.403014 1.396680 1.396624 3.802784 3.802724 2.516638 2.516762 4.270583 4.270102 3.820873 3.821360 0.000000 2.395222 4.108964 1.416505 2.451944 2.393537 2.370317 2.370432 3.658579 3.658703 2.711148 2.711343 4.900731 4.901013 4.203685 4.203505 5.006682 5.007047 4.144721 0.000000 1.228979 3.597214 2.571215 1.388336 2.784980 3.358697 3.375644 4.643478 4.656216 3.399319 3.433366 5.776028 5.797426 4.713782 4.750255 5.809745 5.840311 5.159653 1.506369 0.000000 3.553097 3.550027 2.396911 2.709160 1.367872 3.197635 3.179348 4.438233 4.424672 3.299783 3.263527 5.606572 5.584281 4.817500 4.780038 5.527819 5.495054 4.930802 1.345279 2.425266 0.000000 3.589964 1.231248 4.292848 1.392790 1.382158 5.090870 5.047339 6.456775 6.421674 4.802062 4.706982 7.543365 7.480988 6.190277 6.078462 7.281294 7.185449 7.016323 2.877877 2.481268 2.421460 0.000000 4.294186 5.642133 2.829363 4.503596 3.868235 2.120416 4.077452 3.120413 4.708334 1.097009 5.104261 3.537038 6.188755 2.145627 6.500048 2.844549 6.799216 4.312805 2.869192 3.775215 2.978969 4.609808 0.000000 2.850813 5.223525 2.673284 3.577767 3.949922 2.165845 3.987283 3.367831 4.778110 1.093783 4.914896 3.899318 6.248124 2.113324 6.264479 3.423218 6.852159 4.513709 2.499928 2.699878 3.214275 4.172918 1.775616 0.000000 3.113470 5.099047 2.670153 3.481806 3.875651 3.983978 2.163903 4.775111 3.366591 4.911386 1.094203 6.244724 3.899653 6.261591 2.114827 6.848611 3.424303 4.511587 2.496944 2.738463 3.175777 4.064100 5.234271 4.732563 0.000000 4.490945 5.519893 2.831073 4.424679 3.789437 4.079176 2.121298 4.709750 3.120672 5.106153 1.096956 6.190208 3.536159 6.502092 2.145056 6.800335 2.843553 4.313581 2.871237 3.809100 2.938383 4.506327 5.128137 5.239355 1.776839 0.000000 5.732822 9.239540 4.268383 7.360946 7.522765 3.111954 4.716675 2.120450 4.168150 3.549985 6.191813 1.097224 5.283980 2.864611 6.869359 2.156355 6.644220 2.890187 5.417549 6.073255 6.299158 8.063245 4.299733 4.259626 6.576366 6.761583 0.000000 6.638252 9.517655 4.456623 7.897999 7.529330 3.341986 4.781825 2.144084 4.072512 3.901765 6.260010 1.096543 5.106214 3.449740 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13248 0.85916 0.97476 0.84963 1.27870 1.01601 1.09975 0.40307 0.35362 0.21093 1.13251 0.85916 0.97844 0.84558 1.04210 1.03699 1.30880 0.19493 0.35979 0.42472 1.15911 0.83084 0.83297 0.73090 1.00737 1.04105 1.09043 0.09203 0.00828 0.37740 1.15913 0.83108 0.83449 0.70348 0.99026 1.15726 0.99987 0.08572 0.45614 0.16056 1.15907 0.83117 0.83389 0.68391 0.98391 1.16188 1.01469 0.04204 0.44031 0.17963 1.17434 0.81368 0.76575 0.37157 0.94221 0.86990 0.76835 0.02851 -0.00740 0.16213 1.17434 0.81368 0.76524 0.37152 0.94891 0.86208 0.77091 0.02566 -0.00680 0.16439 1.17434 0.81377 0.75807 0.40519 0.91058 0.94919 0.75213 -0.12568 -0.12507 0.19995 1.17433 0.81377 0.75796 0.40548 0.90980 0.94958 0.75263 -0.13119 -0.11907 0.19954 1.17416 0.81408 0.72369 0.63559 0.91724 0.86433 0.93814 0.15611 0.06082 0.21575 1.17416 0.81408 0.72387 0.63374 0.91195 0.86980 0.93676 0.15291 0.06199 0.21794 1.17418 0.81417 0.72326 0.64679 0.90877 0.85904 0.94206 0.16284 0.08093 0.23683 1.17418 0.81418 0.72322 0.64678 0.91180 0.85573 0.94239 0.16198 0.08083 0.23773 1.17422 0.81423 0.72089 0.63940 0.87900 0.88666 0.92186 0.07966 0.13874 0.18555 1.17422 0.81423 0.72080 0.63984 0.88443 0.88235 0.92068 0.08880 0.13172 0.18300 1.17422 0.81426 0.72136 0.62834 0.87697 0.89662 0.91334 0.07358 0.15243 0.17441 1.17422 0.81426 0.72132 0.62848 0.87228 0.90073 0.91395 0.06578 0.15874 0.17590 1.17436 0.81376 0.75597 0.61334 0.97229 0.93971 0.71412 0.22883 -0.00485 0.19481 1.17410 0.81402 0.74205 0.36120 0.80242 0.92605 0.92891 -0.15235 0.26170 -0.08329 1.17443 0.81396 0.78883 0.19856 0.86238 0.77037 0.89796 0.08896 0.16077 0.12201 1.17432 0.81406 0.76105 0.46053 0.85870 0.76887 0.99625 0.06650 0.17972 0.14863 1.17435 0.81440 0.79347 0.09816 0.88836 0.80479 0.85456 0.06639 0.14256 0.20078 0.51314 0.22743 0.51311 0.20570 0.51379 0.20995 0.51327 0.22612 0.51179 0.22546 0.51383 0.23060 0.51381 0.23015 0.51183 0.22569 0.51559 0.23507 0.51538 0.24605 0.51545 0.24744 0.51557 0.23470 0.51562 0.23279 0.51713 0.26226 0.51708 0.26197 0.51561 0.23243 0.51407 0.19628 0.51566 0.19338 0.47801 0.12575 0.48349 0.13516 4.8021 0.3664 4.2061 6.3941 -106.4007 -94.8448 -119.9140 -0.3316 -3.8405 -0.9620 0.6524 12.2084 -12.8608 -0.3316 -3.8405 -0.9620 148.8172 2.4053 37.2162 40.8589 -1.2966 -14.4822 -36.1569 2.0682 -5.1846 0.4835 -4975.5088 -2994.0077 -573.6596 3.2431 130.4842 3.3098 -0.9847 -82.9544 -4.5912 -1193.7215 -728.5082 -655.3713 1.2225 -6.6906 -1.4122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700284 0.000000 2.864955 5.579865 0.000000 2.346790 2.353626 3.745835 0.000000 4.105481 2.345525 3.736620 2.364664 0.000000 3.452204 6.361944 1.397553 4.531898 4.553683 0.000000 3.463663 6.354220 1.397674 4.531596 4.544881 2.464685 0.000000 4.471755 7.754993 2.415675 5.863232 5.894056 1.414775 2.848028 0.000000 4.481346 7.748626 2.416101 5.863262 5.887074 2.848813 1.414610 2.479889 0.000000 3.697482 5.970997 2.509895 4.361238 4.388740 1.516268 3.826398 2.572793 4.363418 0.000000 3.716898 5.954352 2.510039 4.359696 4.371207 3.826322 1.516171 4.362514 2.572004 5.007582 0.000000 5.567098 8.816694 3.825924 6.975049 7.016572 2.560267 4.369843 1.522110 3.864910 3.024736 5.884447 0.000000 5.582634 8.805598 3.826852 6.975248 7.005173 4.370909 2.560931 3.865075 1.522405 5.885652 3.024637 5.089300 0.000000 4.759351 7.302653 3.832069 5.686461 5.873530 2.547376 4.996597 2.901778 5.197496 1.547183 6.319059 2.524908 6.673430 0.000000 4.774588 7.280468 3.830031 5.680466 5.854080 4.993880 2.545942 5.193975 2.899887 6.316301 1.546773 6.669482 2.525306 7.492633 0.000000 5.836114 8.493334 4.285186 6.884200 6.788026 2.898373 5.195132 2.559339 5.025479 2.546898 6.652516 1.542350 6.385019 1.541729 7.673477 0.000000 5.852225 8.475206 4.287452 6.881400 6.772469 5.198162 2.899849 5.028233 2.560917 6.655395 2.545931 6.387899 1.542657 7.678620 1.541630 7.546739 0.000000 4.877848 8.327934 2.749225 6.393022 6.422165 2.427047 2.426531 1.412188 1.412254 3.844199 3.843386 2.546966 2.547149 4.305450 4.302749 3.861031 3.863687 0.000000 2.424705 4.124449 1.455480 2.416500 2.393172 2.447147 2.446356 3.740118 3.739768 2.816467 2.815138 5.007339 5.007201 4.328843 4.325350 5.132959 5.132983 4.204337 0.000000 1.260191 3.680543 2.499984 1.418717 2.845727 3.297088 3.301309 4.549800 4.553288 3.416836 3.423805 5.721383 5.727134 4.748380 4.750860 5.824344 5.829373 5.029396 1.475992 0.000000 3.650956 3.609446 2.472857 2.749348 1.377686 3.326645 3.318200 4.601589 4.595309 3.443146 3.427857 5.787706 5.778146 4.980898 4.965537 5.712591 5.701116 5.082261 1.374685 2.483995 0.000000 3.672962 1.247126 4.332951 1.409584 1.427095 5.143293 5.137408 6.526133 6.521506 4.865454 4.852875 7.629547 7.621820 6.264860 6.248264 7.396251 7.383596 7.080833 2.877637 2.541899 2.475488 0.000000 4.390050 5.738617 2.887618 4.521416 3.987433 2.150361 4.209010 3.197480 4.836936 1.109943 5.276166 3.619926 6.335781 2.182505 6.676462 2.918954 6.974838 4.399975 2.950649 3.810376 3.105256 4.696255 0.000000 2.958301 5.203526 2.708955 3.508781 3.973457 2.160702 4.059569 3.372907 4.823249 1.105027 5.021333 3.934905 6.315085 2.182468 6.374044 3.492831 6.954113 4.518458 2.545429 2.694235 3.282415 4.149525 1.770923 0.000000 2.981708 5.180173 2.706866 3.503283 3.948626 4.057620 2.161060 4.821860 3.374370 5.018810 1.104971 6.313311 3.938509 6.376283 2.182114 6.951147 3.492760 4.518792 2.539551 2.700034 3.260959 4.130166 5.343528 4.788761 0.000000 4.413395 5.728205 2.892628 4.527778 3.975117 4.213616 2.150831 4.838744 3.194303 5.281898 1.109928 6.337434 3.613798 6.682647 2.181830 6.974546 2.913337 4.398914 2.956863 3.824357 3.095229 4.690664 5.319183 5.353856 1.770988 0.000000 5.618441 9.292885 4.361469 7.298516 7.663697 3.159821 4.820321 2.143866 4.234845 3.583230 6.305014 1.108911 5.347793 2.873143 6.963428 2.176750 6.731542 2.930470 5.530373 6.004771 6.479034 8.114440 4.377862 4.294955 6.648879 6.910055 0.000000 6.522656 9.663573 4.507439 7.887619 7.729294 3.370207 4.840088 2.154088 4.096883 3.958830 6.339930 1.105824 5.113458 3.488651 6.990224 2.193176 6.466187 2.716474 5.774121 6.626169 6.444271 8.465139 4.372059 4.940306 6.918628 6.719180 1.769518 0.000000 6.536016 9.650022 4.506585 7.885699 7.714750 4.841137 3.368491 4.099188 2.154209 6.340715 3.955302 5.116857 1.105962 6.994045 3.488449 6.463759 2.193484 2.719579 5.771401 6.629718 6.431623 8.454890 6.716820 6.919993 4.940561 4.360204 5.433684 4.900849 0.000000 5.639600 9.288032 4.364151 7.304572 7.657515 4.820087 3.163671 4.230340 2.143537 6.305664 3.589434 5.341283 1.108896 6.966532 2.877841 6.725383 2.177150 2.925000 5.534038 6.015593 6.473819 8.112561 6.908130 6.650687 4.307223 4.378030 5.370969 5.420444 1.769340 0.000000 5.380466 7.336158 4.658245 5.977909 6.068112 3.474230 5.916584 3.958339 6.224773 2.168709 7.162471 3.493127 7.718047 1.103912 8.421376 2.191937 8.662869 5.369176 4.902926 5.258177 5.360759 6.418762 2.412699 2.564249 7.150352 7.439512 3.840620 4.349722 8.032558 8.046972 0.000000 4.507731 7.591147 4.136724 5.774385 6.377972 2.930619 5.202597 3.156944 5.344515 2.184011 6.504002 2.752041 6.762981 1.106675 7.571968 2.180155 7.830280 4.453365 4.655957 4.780049 5.527801 6.563827 3.082050 2.435444 6.467860 7.027790 2.658664 3.805106 7.158809 6.881377 1.775410 0.000000 4.518959 7.567651 4.128834 5.765156 6.356962 5.192314 2.925394 5.333003 3.151239 6.493741 2.183805 6.750383 2.752702 7.565190 1.106657 7.818009 2.180476 4.444270 4.647840 4.778055 5.510004 6.545201 7.014635 6.457463 2.437906 3.082446 6.869235 7.145455 3.806978 2.664986 8.526601 7.481842 0.000000 5.395834 7.309583 4.657786 5.970747 6.047013 5.915646 3.473935 6.223067 3.957361 7.161383 2.168612 7.715939 3.493054 8.422557 1.103874 8.659625 2.191160 5.367904 4.900582 5.260807 5.345693 6.399648 7.435295 7.149584 2.561356 2.414651 8.044484 8.031556 4.349074 3.843901 9.303932 8.533642 1.775622 0.000000 6.695983 9.413806 5.351167 7.811047 7.802390 3.955464 6.227849 3.492791 5.956939 3.506849 7.701492 2.175697 7.247204 2.186092 8.666839 1.103717 8.491406 4.700372 6.183586 6.776035 6.775455 8.353679 3.875276 4.339256 7.987236 8.059604 2.429727 2.582061 7.259310 7.503746 2.510169 2.536808 8.752825 9.677593 0.000000 6.329673 8.457781 4.426025 7.075862 6.601006 3.152680 5.343260 2.938119 5.230473 2.782500 6.750156 2.188737 6.574551 2.183417 7.834201 1.107674 7.633957 4.153021 5.203178 6.106948 5.527462 7.386100 2.723006 3.830483 7.129481 6.898827 3.087733 2.470796 6.564957 7.076104 2.545764 3.097594 8.128043 8.763866 1.775615 0.000000 6.346721 8.439968 4.432509 7.074363 6.586454 5.352481 3.156571 5.240496 2.943113 6.758993 2.780356 6.585527 2.188823 7.844620 2.182912 7.640402 1.107694 4.161859 5.206083 6.113810 5.518031 7.374359 6.905176 7.138413 3.827440 2.714686 7.090018 6.577263 2.468571 3.087256 8.771555 8.145039 3.097517 2.544660 8.618161 7.566124 0.000000 6.711336 9.393307 5.352369 7.806983 7.785783 6.229322 3.956230 5.957850 3.493261 7.702921 3.506368 7.248136 2.175713 8.670497 2.186644 8.489981 1.103677 4.701353 6.182884 6.780047 6.763537 8.339448 8.059235 7.988204 4.339708 3.870765 7.508043 7.259448 2.584601 2.427572 9.679700 8.763268 2.538289 2.509847 9.391305 8.610711 1.775586 0.000000 5.856995 9.425068 3.846345 7.472575 7.504718 3.417908 3.417502 2.163638 2.163701 4.730948 4.730189 2.730246 2.730286 4.930022 4.927665 4.211536 4.214381 1.097189 5.301521 6.095460 6.155024 8.177961 5.286741 5.465965 5.466912 5.284594 2.944975 2.533090 2.538640 2.936069 5.991438 5.018011 5.009622 5.990318 4.868016 4.526548 4.535701 4.869212 0.000000 4.579623 4.456179 2.743785 3.841566 2.111272 3.457035 3.445072 4.556072 4.546601 3.681646 3.660971 5.692976 5.678338 5.147884 5.128296 5.618762 5.602450 4.976502 2.166690 3.493377 1.093940 3.433126 3.125948 3.827455 3.802344 3.106672 6.522815 6.189485 6.171105 6.512075 5.527224 5.850664 5.829530 5.508245 6.692897 5.244132 5.229541 6.676520 5.983566 0.000000 2.552939 2.562737 4.574274 1.027211 3.289960 5.294099 5.295312 6.579441 6.580782 5.063021 5.064199 7.636087 7.638450 6.253607 6.249637 7.542156 7.541010 7.104951 3.349869 2.089893 3.776513 2.071298 5.328747 4.100424 4.099316 5.337467 7.842383 8.599412 8.600013 7.851134 6.503614 6.193572 6.186627 6.497960 8.405315 7.830776 7.830548 8.402734 8.158388 4.868414 0.000000 5.128294 2.527797 4.569969 3.278373 1.023717 5.336159 5.324880 6.638616 6.629227 5.111395 5.088963 7.713537 7.697722 6.555398 6.530689 7.398832 7.377673 7.162810 3.325179 3.868922 2.100740 2.075600 4.532576 4.786416 4.756921 4.513304 8.438322 8.357858 8.338394 8.427784 6.653478 7.157956 7.132656 6.626095 8.401202 7.082162 7.061228 8.378700 8.222564 2.406850 4.116564 0.000000 0.3484072 0.2463101 0.1624004 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= 253 253 253 254 254 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 75988 LenC2= 13274 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -972.574522655709 -971.800861226214 0.773661429495 -972.589335327235 -0.788474101021 -973.050072223701 -0.460736896465 -973.056795649124 -0.006723425423 -973.072744928046 -0.015949278922 -973.074015616109 -0.001270688063 -973.074378424268 -0.000362808159 -973.074492419259 -0.000113994991 -973.074523021277 -0.000030602017 -973.074530517487 -0.000007496210 -973.074433339489 0.000097177997 -973.074433465548 -0.000000126059 -973.074433797638 -0.000000332090 -973.074433948405 -0.000000150767 -973.074433989917 -0.000000041512 -973.074433992035 -0.000000002119 -973.074433992113 -0.000000000077 -973.074433992166 -0.000000000054 -973.074433992141 0.000000000026 -973.074433992 20 9.698470743487e+02 -5.960003146172e+03 2.159357784779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 2818572288 MDV= 2242707800 LenX= 2242707800 LenY= 2242639759 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88927953e+00 1.44165733e-01 1.65479160e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017303726 -0.001728680 -0.045100226 -0.029991067 0.000372229 0.004811568 -0.014968024 -0.002231853 -0.003408804 0.004755132 0.001382138 0.006362381 0.017215948 0.000103511 0.014380244 0.008199534 -0.034824398 -0.000247128 0.006761490 0.035196763 -0.000273672 0.008295238 -0.008062837 -0.003966684 0.007207516 0.008628677 -0.003941378 0.001714195 -0.010812700 -0.005046053 0.001509541 0.010944270 -0.005716061 -0.002002496 -0.004643441 0.004052602 -0.002372326 0.004499431 0.003803988 0.005533913 -0.003442514 0.000053465 0.005103673 0.003667201 -0.000193743 0.001651735 -0.003703925 0.000193465 0.001249300 0.004034789 0.000162793 0.000573147 -0.000212913 0.001000111 -0.040841205 0.000914791 -0.017710979 0.023008729 -0.001868275 0.027568695 0.002967325 0.002112958 0.026932138 -0.010394162 0.000442674 -0.009488881 -0.005438510 -0.000639818 0.006243627 -0.007233143 0.005940264 -0.001060142 -0.007122445 -0.005956126 -0.000462949 -0.005743572 0.000347942 0.005989422 0.004404056 -0.000547171 -0.005744089 0.006169294 0.002728672 0.001012575 0.006358450 -0.002321720 0.001085289 0.004422163 0.000700235 -0.005716332 -0.003909120 -0.003558419 0.000594617 -0.000108216 -0.000381860 -0.006154341 -0.000012052 0.000272194 -0.006089384 -0.004051841 0.003355944 0.000569121 0.003204332 -0.004249983 -0.000319232 -0.000458684 -0.001035266 0.006835408 -0.000550484 0.001116990 0.006756605 0.002936140 0.004427442 -0.000379785 0.005422926 0.000168003 0.000654682 0.004905236 -0.000363811 0.006070080 -0.006076878 -0.000590030 -0.006207586 -0.009598510 -0.000181379 0.002094573 0.045100226 0.010037789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.096293487753 -973.096317609352 -0.000024121598 -973.096317242033 0.000000367319 -973.096317709478 -0.000000467445 -973.096317765043 -0.000000055565 -973.096317773127 -0.000000008084 -973.096317774781 -0.000000001654 -973.096317774838 -0.000000000057 -973.096317774810 0.000000000028 -973.096317775 9 9.683942592178e+02 -5.908473079016e+03 2.134747747497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 2818572288 MDV= 2242707800 LenX= 2242707800 LenY= 2242639759 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.882730 -18.881331 -14.245267 -14.205733 -14.185183 -10.181176 -10.158255 -10.128330 -10.117311 -10.117287 -10.107168 -10.072891 -10.072832 -10.067003 -10.044402 -10.044238 -10.028400 -10.028270 -10.016478 -10.016377 -10.012118 -10.012026 -1.122872 -1.098298 -1.076565 -1.036811 -0.985291 -0.926173 -0.912963 -0.869706 -0.856016 -0.831683 -0.814163 -0.797288 -0.775687 -0.748237 -0.738491 -0.728934 -0.717807 -0.695355 -0.670879 -0.660914 -0.643344 -0.637048 -0.614824 -0.601736 -0.601464 -0.570956 -0.568852 -0.562495 -0.552452 -0.539748 -0.526790 -0.526282 -0.515525 -0.515002 -0.502766 -0.499512 -0.498852 -0.495108 -0.490525 -0.488182 -0.475319 -0.475206 -0.470819 -0.459895 -0.451449 -0.421397 -0.420875 -0.412464 -0.408533 -0.408111 -0.402818 -0.393812 -0.376748 -0.370130 -0.366734 -0.359468 -0.349605 -0.238037 -0.222294 -0.190394 -0.172287 -0.100216 -0.088003 -0.085775 -0.056849 -0.048248 -0.041990 -0.040129 -0.031268 -0.027476 -0.017612 -0.012781 -0.007271 -0.004125 0.000667 0.001850 0.008271 0.012628 0.020778 0.024128 0.030886 0.032102 0.039569 0.042505 0.047198 0.051217 0.055290 0.055807 0.068289 0.072830 0.077696 0.078851 0.083336 0.086333 0.086649 0.097226 0.104548 0.104579 0.114180 0.120339 0.124089 0.134519 0.136964 0.139783 0.144898 0.150616 0.159648 0.164390 0.167507 0.176317 0.183943 0.185452 0.190619 0.191110 0.195308 0.199059 0.203742 0.208003 0.209864 0.224935 0.229989 0.237463 0.238974 0.247498 0.258555 0.262874 0.263596 0.276214 0.276633 0.285051 0.294053 0.298919 0.308137 0.316031 0.327290 0.334176 0.340310 0.352928 0.355871 0.362445 0.370993 0.378367 0.379732 0.393510 0.400971 0.407789 0.420512 0.432705 0.433576 0.440868 0.445164 0.463061 0.476884 0.483677 0.485186 0.488759 0.529275 0.543472 0.545779 0.577332 0.591254 0.601965 0.614991 0.640583 0.653137 0.662233 0.682279 0.689351 0.702980 0.709289 0.721327 0.734152 0.736852 0.762200 0.771401 0.786090 0.792088 0.824255 0.842472 0.842791 0.846086 0.858849 0.862879 0.867682 0.883165 0.893851 0.912155 0.934622 0.968885 0.977488 0.980399 0.998454 1.005230 1.014556 1.017791 1.029226 1.043799 1.044643 1.064791 1.068995 1.085991 1.104139 1.109225 1.118790 1.198740 1.205204 1.231856 1.256875 1.275463 1.309286 1.322339 1.325976 1.338746 1.446921 1.534367 1.623817 22.172449 22.241546 22.283459 22.374152 22.398099 22.427645 22.451579 22.481910 22.490658 22.519114 22.528920 22.548095 22.555008 22.557779 22.566349 22.572961 22.649873 31.291955 31.326752 31.393520 41.402267 41.438247 29.116803 29.117066 22.044607 22.044373 22.043718 15.958958 15.956081 15.954936 15.954124 15.955093 15.953534 15.953299 15.953459 15.952152 15.955696 15.955711 15.956431 15.956414 15.957696 15.957715 15.957823 15.957820 2.257894 2.411059 2.081939 2.211685 2.195300 1.576828 1.483050 1.715334 1.479653 1.471574 1.533490 1.564056 1.644766 1.879082 1.603210 1.401423 1.584406 1.450071 1.561703 1.514503 1.383604 1.388990 1.507886 1.286255 1.542560 1.273622 1.329971 1.259672 1.443852 1.054291 1.373684 1.249049 1.013434 0.996254 1.584528 1.391675 1.792296 1.714432 2.092714 1.449726 1.324808 1.426479 1.184860 1.475978 1.341572 1.297010 1.163257 1.285698 1.180119 1.317701 1.410408 1.259892 2.160778 2.391238 1.279119 1.884242 2.450941 1.653633 1.842510 1.552479 2.262365 1.440827 2.280906 1.722543 1.632311 1.797132 1.160524 1.440473 1.489156 1.484596 1.108728 1.412884 1.181929 1.111470 1.150780 1.521531 1.797269 1.653459 2.004521 1.255254 1.778586 1.170930 1.186169 1.273809 1.220953 1.745512 1.188064 1.120473 1.310734 1.695724 1.540153 1.330472 1.520490 1.674890 1.676593 1.489044 1.621545 1.487251 1.687107 1.196208 1.503694 1.593302 1.695668 1.719207 1.454034 1.554429 1.723044 1.425114 1.721582 1.358149 1.784833 1.365401 1.276227 1.268073 1.738129 1.790778 1.955900 1.699416 2.137328 2.223372 1.631833 1.856273 1.641322 1.602538 1.977672 2.183117 1.801143 1.495180 2.386817 1.779211 1.790216 1.699903 2.127761 1.926227 2.842470 2.844539 2.194258 2.270936 2.091298 3.423066 2.241560 2.088769 2.117979 3.159503 2.050464 2.038595 2.284907 1.952370 2.286577 3.033957 2.068601 1.824519 2.516356 1.881743 1.960345 2.238768 2.139229 2.117416 2.232438 2.128424 2.168819 2.453583 2.473818 2.658175 2.571675 2.523213 2.185933 2.759960 2.524123 2.578096 2.468638 2.737925 2.729468 2.909251 2.773958 2.792438 2.861570 2.998739 2.724493 3.035948 2.983741 3.081843 3.005841 2.989917 2.965715 2.911146 3.003882 2.752366 2.699115 2.838218 2.767701 2.766325 2.728539 2.676211 2.694155 2.846034 2.683432 2.745961 2.876742 2.832016 2.883292 2.864854 2.759309 3.113640 2.929130 2.676088 3.355031 2.997100 3.232553 2.860178 3.341166 2.725145 2.986878 4.234692 5.038057 5.213330 57.404838 57.399993 57.404711 57.421504 57.396957 57.413968 57.413021 57.407838 57.412617 57.407585 57.402923 57.389336 57.386261 57.380354 57.380601 57.381814 57.393007 80.074341 80.075418 80.069087 105.845878 105.841069 9.683942592178D+02 PT3420.700S 2017-07-20T00:47:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.178120 -0.183024 -0.170388 -0.377985 -0.330495 0.110963 0.110064 0.287545 0.287161 -0.499918 -0.497207 -0.548884 -0.548805 -0.440203 -0.440060 -0.425535 -0.425656 -0.402354 0.225189 0.121784 -0.228629 0.162169 0.259421 0.281189 0.276263 0.260612 0.262753 0.255572 0.256044 0.262488 0.249344 0.238571 0.237107 0.249723 0.251581 0.220606 0.220950 0.251961 0.289655 0.290955 0.396244 0.381345 1.00000 -10.18118 -10.15826 -10.12833 -10.11731 -10.11729 -10.10717 -10.07289 -10.07283 -10.06700 -10.04440 -10.04424 -10.02840 -10.02827 -10.01648 -10.01638 -10.01212 -10.01203 -1.12287 -1.09830 -1.07657 -1.03681 -0.98529 -0.92617 -0.91296 -0.86971 -0.85602 -0.83168 -0.81416 -0.79729 -0.77569 -0.74824 -0.73849 -0.72893 -0.71781 -0.69535 -0.67088 -0.66091 -0.64334 -0.63705 -0.61482 -0.60174 -0.60146 -0.57096 -0.56885 -0.56250 -0.55245 -0.53975 -0.52679 -0.52628 -0.51552 -0.51500 -0.50277 -0.49951 -0.49885 -0.49511 -0.49053 -0.48818 -0.47532 -0.47521 -0.47082 -0.45990 -0.45145 -0.42140 -0.42087 -0.41246 -0.40853 -0.40811 -0.40282 -0.39381 -0.37675 -0.37013 -0.36673 -0.35947 -0.34960 -0.23804 -0.22229 -0.19039 -0.17229 -0.10022 -0.08800 -0.08578 -0.05685 -0.04825 -0.04199 -0.04013 -0.03127 -0.02748 -0.01761 -0.01278 -0.00727 -0.00413 0.00067 0.00185 0.00827 0.01263 0.02078 0.02413 0.03089 0.03210 0.03957 0.04250 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85910 0.97853 0.86209 1.25524 1.02126 1.09031 0.39649 0.36388 0.23394 1.13256 0.85911 0.98190 0.85315 1.02751 1.03994 1.30197 0.19861 0.36485 0.42479 1.15923 0.83086 0.82584 0.79437 0.98087 1.00507 1.08588 0.12846 0.06145 0.39019 1.15919 0.83107 0.83249 0.72595 0.97723 1.14630 0.99296 0.08336 0.46211 0.18043 1.15914 0.83116 0.83261 0.70977 0.97689 1.14950 1.00121 0.05587 0.44446 0.18936 1.17446 0.81372 0.76609 0.41249 0.92627 0.84665 0.75548 0.01027 -0.02614 0.17566 1.17446 0.81372 0.76597 0.41256 0.93323 0.83972 0.75573 0.00946 -0.02540 0.17626 1.17438 0.81380 0.75701 0.43269 0.90120 0.93841 0.74936 -0.14548 -0.12216 0.20313 1.17438 0.81380 0.75699 0.43275 0.90080 0.93877 0.74933 -0.15047 -0.11676 0.20329 1.17422 0.81410 0.72251 0.65982 0.90909 0.85043 0.93112 0.15800 0.06611 0.20369 1.17422 0.81410 0.72254 0.65954 0.90528 0.85489 0.93052 0.15716 0.06771 0.20312 1.17423 0.81419 0.72190 0.66562 0.90119 0.85173 0.93499 0.16890 0.08333 0.22512 1.17423 0.81419 0.72187 0.66564 0.90398 0.84820 0.93547 0.16872 0.08232 0.22619 1.17426 0.81425 0.72069 0.65049 0.86930 0.87884 0.91811 0.07273 0.14061 0.18464 1.17426 0.81425 0.72068 0.65060 0.87418 0.87545 0.91681 0.08008 0.13514 0.18209 1.17426 0.81428 0.72062 0.64164 0.86859 0.89008 0.90961 0.07320 0.14795 0.17551 1.17426 0.81428 0.72060 0.64172 0.86473 0.89292 0.91057 0.06677 0.15293 0.17752 1.17440 0.81379 0.75522 0.62634 0.96403 0.93069 0.71103 0.22656 -0.00915 0.20131 1.17417 0.81406 0.74475 0.37865 0.78592 0.92303 0.92099 -0.14598 0.27536 -0.09655 1.17448 0.81399 0.78718 0.22836 0.84310 0.76273 0.90119 0.08310 0.17149 0.10701 1.17439 0.81411 0.76250 0.49269 0.84698 0.75523 0.98915 0.05190 0.17638 0.14759 1.17445 0.81443 0.79450 0.12870 0.87550 0.79303 0.83676 0.05394 0.14773 0.19667 0.50734 0.24193 0.50924 0.21609 0.50935 0.21647 0.50738 0.24190 0.50707 0.23618 0.51020 0.23722 0.51009 0.23712 0.50711 0.23621 0.51214 0.24376 0.51133 0.25352 0.51131 0.25370 0.51215 0.24381 0.51191 0.24141 0.51233 0.26844 0.51234 0.26831 0.51193 0.24123 0.51072 0.21162 0.50789 0.19716 0.47484 0.13338 0.47970 0.13962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193379 -0.184400 -0.262210 -0.391092 -0.349976 0.145069 0.144297 0.297645 0.297118 -0.489099 -0.489086 -0.541202 -0.540817 -0.423921 -0.423550 -0.415747 -0.416306 -0.394233 0.225601 0.127365 -0.210908 0.184280 0.250727 0.274672 0.274178 0.250721 0.256747 0.252577 0.252787 0.256687 0.244097 0.235149 0.234990 0.244037 0.246681 0.219231 0.219347 0.246846 0.277658 0.294956 0.391776 0.380687 1.00000 1.68708851e+00 6.83085213e-02 1.75374468e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2882 0.1736 4.4576 6.1878 -104.3045 -93.4465 -119.3247 -0.3141 -6.2591 -0.3438 1.3874 12.2454 -13.6328 -0.3141 -6.2591 -0.3438 147.9309 2.6525 33.2139 45.4801 0.8221 -4.6779 -42.7705 -0.5901 -5.8891 -0.8612 -5093.1586 -3084.2581 -563.8046 -29.0946 59.3175 -12.0210 7.4403 -64.2323 10.1010 -1226.8860 -724.4467 -676.1879 6.3467 -3.6022 -1.4163 0 -973.0963178 7.63E-9 4.899E-5 1.0315082,9.1041632,-10.1356714,-0.2335176,-4.6535174,-0.2556121 C01 [X(C17H20N3O2)] 1.6877062 0.0647747 1.737703 @ 0.000036839 0.000019895 -0.000115280 -0.000024649 -0.000087067 -0.000021796 -0.000066315 -0.000017644 0.000069979 0.000103095 0.000008299 -0.000107172 -0.000095907 -0.000053862 -0.000088483 0.000111180 -0.000115131 -0.000038447 0.000105305 0.000109986 -0.000037408 0.000009606 0.000044489 -0.000023729 0.000006169 -0.000015135 -0.000017665 -0.000017975 -0.000033755 -0.000013308 0.000011374 0.000051420 -0.000046418 -0.000009353 0.000003025 0.000040774 -0.000016351 0.000004414 0.000041491 0.000069789 -0.000008123 -0.000003081 0.000046191 0.000007100 -0.000011576 -0.000020601 -0.000004026 0.000013702 -0.000036173 0.000007553 0.000011977 -0.000060562 0.000001137 0.000024175 -0.000155405 0.000038463 0.000043762 -0.000002755 -0.000121064 0.000106103 0.000140078 -0.000005373 0.000037319 -0.000008716 0.000154315 0.000177900 -0.000016633 -0.000007622 0.000014393 0.000014666 0.000016394 0.000007301 -0.000023991 -0.000026947 0.000020871 -0.000043080 0.000007735 0.000012075 0.000015352 -0.000017006 -0.000024228 0.000008762 0.000021930 -0.000026338 0.000000816 -0.000000375 -0.000039485 -0.000010418 0.000026984 -0.000034177 0.000000461 -0.000003936 0.000010079 0.000005466 0.000002143 0.000014510 -0.000009957 -0.000002270 0.000006248 -0.000026769 0.000002221 0.000000307 0.000016409 0.000005693 -0.000004982 0.000010508 0.000011570 -0.000005345 -0.000007785 -0.000000658 -0.000015568 -0.000007538 0.000008063 -0.000016580 0.000014591 0.000008278 0.000023562 -0.000014579 -0.000003306 -0.000013439 -0.000047029 -0.000023655 0.000006019 -0.000004118 -0.000014150 0.000021957 278.20079999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146038 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 1 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6131.inp" -scrdir="/scratch/" chk=000146038-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 000146038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000052 0.024072 0.006361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.2347483557 260 608 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700284 0.000000 2.864954 5.579864 0.000000 2.346790 2.353626 3.745835 0.000000 4.105482 2.345525 3.736619 2.364664 0.000000 3.452204 6.361944 1.397553 4.531898 4.553683 0.000000 3.463663 6.354220 1.397675 4.531597 4.544881 2.464684 0.000000 4.471754 7.754993 2.415675 5.863232 5.894056 1.414774 2.848027 0.000000 4.481346 7.748625 2.416101 5.863262 5.887074 2.848813 1.414610 2.479889 0.000000 3.697482 5.970996 2.509894 4.361238 4.388740 1.516268 3.826398 2.572793 4.363418 0.000000 3.716899 5.954351 2.510040 4.359697 4.371208 3.826322 1.516172 4.362514 2.572004 5.007583 0.000000 5.567098 8.816694 3.825924 6.975049 7.016572 2.560266 4.369842 1.522110 3.864910 3.024736 5.884447 0.000000 5.582634 8.805598 3.826853 6.975248 7.005173 4.370909 2.560932 3.865074 1.522405 5.885652 3.024637 5.089299 0.000000 4.759351 7.302652 3.832069 5.686461 5.873530 2.547377 4.996597 2.901778 5.197496 1.547183 6.319059 2.524908 6.673430 0.000000 4.774588 7.280467 3.830031 5.680466 5.854080 4.993880 2.545942 5.193974 2.899887 6.316301 1.546772 6.669482 2.525306 7.492633 0.000000 5.836114 8.493335 4.285186 6.884201 6.788026 2.898373 5.195133 2.559340 5.025480 2.546898 6.652516 1.542350 6.385019 1.541729 7.673477 0.000000 5.852225 8.475206 4.287452 6.881401 6.772470 5.198162 2.899849 5.028233 2.560917 6.655395 2.545930 6.387900 1.542658 7.678620 1.541630 7.546740 0.000000 4.877849 8.327934 2.749225 6.393022 6.422165 2.427046 2.426531 1.412188 1.412255 3.844199 3.843387 2.546966 2.547149 4.305451 4.302750 3.861031 3.863688 0.000000 2.424705 4.124449 1.455479 2.416500 2.393172 2.447147 2.446356 3.740118 3.739767 2.816466 2.815138 5.007338 5.007202 4.328843 4.325350 5.132959 5.132983 4.204338 0.000000 1.260192 3.680542 2.499983 1.418717 2.845727 3.297088 3.301309 4.549800 4.553287 3.416836 3.423805 5.721383 5.727134 4.748380 4.750859 5.824344 5.829373 5.029396 1.475991 0.000000 3.650956 3.609445 2.472856 2.749348 1.377686 3.326645 3.318200 4.601589 4.595308 3.443145 3.427857 5.787706 5.778146 4.980898 4.965537 5.712591 5.701116 5.082261 1.374685 2.483994 0.000000 3.672962 1.247126 4.332950 1.409585 1.427094 5.143293 5.137407 6.526133 6.521505 4.865454 4.852875 7.629546 7.621820 6.264859 6.248264 7.396251 7.383595 7.080833 2.877637 2.541898 2.475487 0.000000 4.390050 5.738617 2.887618 4.521416 3.987433 2.150361 4.209010 3.197480 4.836936 1.109943 5.276166 3.619926 6.335781 2.182505 6.676461 2.918955 6.974837 4.399975 2.950649 3.810375 3.105256 4.696254 0.000000 2.958301 5.203526 2.708955 3.508781 3.973457 2.160702 4.059569 3.372907 4.823248 1.105027 5.021333 3.934904 6.315085 2.182468 6.374044 3.492831 6.954113 4.518458 2.545429 2.694236 3.282415 4.149525 1.770923 0.000000 2.981708 5.180173 2.706865 3.503283 3.948626 4.057619 2.161060 4.821859 3.374370 5.018810 1.104971 6.313311 3.938509 6.376283 2.182114 6.951148 3.492760 4.518792 2.539551 2.700033 3.260959 4.130166 5.343527 4.788761 0.000000 4.413394 5.728204 2.892628 4.527778 3.975116 4.213616 2.150831 4.838743 3.194303 5.281897 1.109927 6.337434 3.613799 6.682647 2.181830 6.974546 2.913338 4.398915 2.956863 3.824356 3.095229 4.690663 5.319182 5.353856 1.770988 0.000000 5.618441 9.292885 4.361470 7.298516 7.663697 3.159822 4.820322 2.143867 4.234845 3.583231 6.305015 1.108912 5.347793 2.873143 6.963429 2.176750 6.731543 2.930470 5.530373 6.004772 6.479034 8.114440 4.377863 4.294955 6.648879 6.910056 0.000000 6.522656 9.663573 4.507440 7.887619 7.729294 3.370207 4.840088 2.154088 4.096883 3.958830 6.339930 1.105825 5.113457 3.488652 6.990224 2.193176 6.466187 2.716473 5.774121 6.626169 6.444271 8.465139 4.372059 4.940306 6.918628 6.719180 1.769518 0.000000 6.536016 9.650022 4.506585 7.885699 7.714751 4.841137 3.368491 4.099189 2.154210 6.340715 3.955302 5.116858 1.105962 6.994046 3.488449 6.463760 2.193484 2.719579 5.771401 6.629719 6.431624 8.454890 6.716820 6.919993 4.940562 4.360205 5.433684 4.900849 0.000000 5.639599 9.288031 4.364151 7.304572 7.657515 4.820086 3.163671 4.230340 2.143537 6.305663 3.589434 5.341283 1.108896 6.966532 2.877841 6.725384 2.177151 2.925001 5.534038 6.015592 6.473819 8.112560 6.908129 6.650687 4.307223 4.378030 5.370969 5.420444 1.769341 0.000000 5.380466 7.336158 4.658245 5.977909 6.068112 3.474231 5.916585 3.958340 6.224773 2.168709 7.162472 3.493128 7.718047 1.103913 8.421376 2.191937 8.662869 5.369177 4.902926 5.258177 5.360759 6.418761 2.412699 2.564249 7.150352 7.439512 3.840621 4.349723 8.032559 8.046972 0.000000 4.507731 7.591147 4.136724 5.774385 6.377973 2.930620 5.202597 3.156945 5.344515 2.184011 6.504003 2.752041 6.762981 1.106675 7.571969 2.180155 7.830281 4.453365 4.655957 4.780049 5.527801 6.563827 3.082050 2.435443 6.467860 7.027789 2.658665 3.805106 7.158810 6.881377 1.775410 0.000000 4.518959 7.567650 4.128834 5.765156 6.356962 5.192313 2.925394 5.333002 3.151239 6.493741 2.183806 6.750382 2.752702 7.565190 1.106658 7.818009 2.180476 4.444271 4.647841 4.778055 5.510004 6.545202 7.014635 6.457463 2.437906 3.082447 6.869235 7.145454 3.806978 2.664985 8.526601 7.481841 0.000000 5.395835 7.309583 4.657786 5.970748 6.047013 5.915646 3.473935 6.223067 3.957361 7.161382 2.168612 7.715939 3.493054 8.422557 1.103874 8.659625 2.191159 5.367904 4.900582 5.260807 5.345693 6.399648 7.435294 7.149584 2.561356 2.414652 8.044484 8.031556 4.349074 3.843900 9.303932 8.533642 1.775622 0.000000 6.695982 9.413806 5.351167 7.811047 7.802390 3.955464 6.227849 3.492792 5.956939 3.506849 7.701493 2.175697 7.247204 2.186091 8.666839 1.103716 8.491406 4.700372 6.183586 6.776035 6.775455 8.353679 3.875276 4.339255 7.987236 8.059604 2.429727 2.582062 7.259311 7.503747 2.510169 2.536808 8.752825 9.677593 0.000000 6.329673 8.457781 4.426026 7.075862 6.601006 3.152680 5.343260 2.938119 5.230473 2.782500 6.750156 2.188738 6.574551 2.183417 7.834201 1.107675 7.633957 4.153021 5.203178 6.106948 5.527462 7.386100 2.723007 3.830483 7.129481 6.898827 3.087734 2.470796 6.564957 7.076105 2.545764 3.097594 8.128043 8.763866 1.775615 0.000000 6.346721 8.439968 4.432509 7.074363 6.586454 5.352481 3.156571 5.240495 2.943113 6.758993 2.780355 6.585527 2.188823 7.844620 2.182912 7.640402 1.107694 4.161859 5.206083 6.113809 5.518031 7.374358 6.905176 7.138413 3.827440 2.714687 7.090018 6.577262 2.468571 3.087256 8.771555 8.145039 3.097517 2.544660 8.618161 7.566123 0.000000 6.711337 9.393307 5.352370 7.806983 7.785784 6.229322 3.956230 5.957850 3.493262 7.702921 3.506368 7.248137 2.175713 8.670498 2.186644 8.489982 1.103677 4.701353 6.182884 6.780047 6.763537 8.339447 8.059235 7.988204 4.339708 3.870766 7.508044 7.259449 2.584602 2.427572 9.679701 8.763269 2.538289 2.509846 9.391306 8.610711 1.775586 0.000000 5.856995 9.425067 3.846345 7.472575 7.504718 3.417908 3.417502 2.163638 2.163701 4.730948 4.730189 2.730247 2.730285 4.930022 4.927665 4.211536 4.214381 1.097189 5.301521 6.095460 6.155024 8.177961 5.286740 5.465964 5.466912 5.284594 2.944976 2.533090 2.538640 2.936070 5.991438 5.018012 5.009621 5.990317 4.868016 4.526548 4.535700 4.869212 0.000000 4.579623 4.456180 2.743785 3.841567 2.111272 3.457034 3.445072 4.556071 4.546600 3.681646 3.660971 5.692975 5.678337 5.147884 5.128296 5.618762 5.602450 4.976502 2.166690 3.493377 1.093940 3.433126 3.125948 3.827456 3.802344 3.106672 6.522816 6.189485 6.171104 6.512074 5.527224 5.850664 5.829530 5.508245 6.692897 5.244132 5.229541 6.676520 5.983566 0.000000 2.552939 2.562736 4.574273 1.027210 3.289959 5.294099 5.295311 6.579441 6.580782 5.063021 5.064199 7.636087 7.638450 6.253607 6.249637 7.542156 7.541010 7.104951 3.349868 2.089893 3.776513 2.071297 5.328746 4.100424 4.099315 5.337466 7.842383 8.599412 8.600013 7.851134 6.503614 6.193572 6.186627 6.497960 8.405315 7.830776 7.830548 8.402734 8.158388 4.868414 0.000000 5.128295 2.527797 4.569970 3.278374 1.023717 5.336160 5.324881 6.638616 6.629228 5.111395 5.088963 7.713537 7.697723 6.555398 6.530689 7.398833 7.377673 7.162811 3.325179 3.868922 2.100741 2.075600 4.532576 4.786417 4.756922 4.513304 8.438323 8.357859 8.338395 8.427784 6.653478 7.157956 7.132657 6.626096 8.401202 7.082162 7.061229 8.378701 8.222564 2.406851 4.116564 0.000000 C17H20N3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,18,21,8,9,6,7,19,20,22,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:42O1O1NNNC3C3C3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s3;s1s4s19;s5s19;s2s4s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3484072 0.2463101 0.1624004 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= 75988 LenC2= 13274 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -972.602118475796 -971.722086640156 0.880031835639 -972.544307207516 -0.822220567360 -973.057172233941 -0.512865026426 -973.065243303905 -0.008071069964 -973.092737572878 -0.027494268973 -973.095628938368 -0.002891365490 -973.096197260730 -0.000568322362 -973.096376364617 -0.000179103887 -973.096400774165 -0.000024409548 -973.096406306929 -0.000005532764 -973.096275792925 0.000130514004 -973.096275578334 0.000000214591 -973.096276376113 -0.000000797779 -973.096276612930 -0.000000236817 -973.096276686988 -0.000000074058 -973.096276692815 -0.000000005826 -973.096276693065 -0.000000000250 -973.096276693159 -0.000000000094 -973.096276693115 0.000000000044 -973.096276693 20 9.683944396974e+02 -5.908473284033e+03 2.134747819287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541399. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.49D+02 1.33D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.42D+02 2.82D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.12D-01 1.06D-01. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 4.61D-04 2.49D-03. 84 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.78D-08 2.18D-05. 11 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.04D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.62D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 9.51D-15 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.075 0.086 214.334 -12.035 -0.157 148.073 465.770 0.218 347.881 -57.655 -0.765 315.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4771.200S 2017-07-21T08:06:27.000+02:00 -18.88273 -18.88133 -14.24527 -14.20573 -14.18518 -10.18118 -10.15825 -10.12833 -10.11731 -10.11728 -10.10717 -10.07289 -10.07283 -10.06700 -10.04440 -10.04424 -10.02840 -10.02827 -10.01647 -10.01638 -10.01211 -10.01203 -1.12287 -1.09830 -1.07656 -1.03681 -0.98529 -0.92617 -0.91296 -0.86970 -0.85601 -0.83168 -0.81416 -0.79729 -0.77569 -0.74824 -0.73849 -0.72893 -0.71781 -0.69535 -0.67088 -0.66091 -0.64334 -0.63705 -0.61482 -0.60173 -0.60146 -0.57096 -0.56885 -0.56250 -0.55245 -0.53975 -0.52679 -0.52628 -0.51552 -0.51500 -0.50276 -0.49951 -0.49885 -0.49511 -0.49052 -0.48818 -0.47532 -0.47521 -0.47082 -0.45989 -0.45145 -0.42140 -0.42088 -0.41246 -0.40853 -0.40811 -0.40282 -0.39381 -0.37675 -0.37013 -0.36673 -0.35947 -0.34960 -0.23804 -0.22229 -0.19039 -0.17229 -0.10022 -0.08800 -0.08578 -0.05685 -0.04825 -0.04199 -0.04013 -0.03127 -0.02747 -0.01761 -0.01278 -0.00727 -0.00412 0.00067 0.00185 0.00827 0.01263 0.02078 0.02413 0.03089 0.03210 0.03957 0.04251 0.04720 0.05122 0.05529 0.05581 0.06829 0.07283 0.07770 0.07885 0.08334 0.08634 0.08665 0.09723 0.10455 0.10458 0.11418 0.12034 0.12409 0.13452 0.13696 0.13979 0.14490 0.15062 0.15965 0.16439 0.16751 0.17632 0.18395 0.18545 0.19062 0.19112 0.19531 0.19906 0.20374 0.20801 0.20987 0.22494 0.23000 0.23747 0.23898 0.24750 0.25856 0.26288 0.26360 0.27622 0.27664 0.28505 0.29405 0.29892 0.30814 0.31603 0.32729 0.33418 0.34031 0.35293 0.35587 0.36245 0.37099 0.37837 0.37973 0.39351 0.40097 0.40780 0.42051 0.43271 0.43358 0.44087 0.44517 0.46306 0.47689 0.48368 0.48519 0.48876 0.52927 0.54348 0.54580 0.57733 0.59125 0.60197 0.61499 0.64058 0.65314 0.66224 0.68229 0.68935 0.70298 0.70929 0.72133 0.73416 0.73686 0.76220 0.77140 0.78609 0.79209 0.82426 0.84248 0.84279 0.84609 0.85885 0.86288 0.86769 0.88317 0.89386 0.91215 0.93464 0.96890 0.97749 0.98040 0.99845 1.00523 1.01456 1.01779 1.02923 1.04380 1.04464 1.06479 1.06900 1.08600 1.10414 1.10923 1.11879 1.19874 1.20520 1.23186 1.25687 1.27547 1.30928 1.32234 1.32598 1.33875 1.44692 1.53436 1.62382 22.17245 22.24155 22.28346 22.37415 22.39810 22.42765 22.45158 22.48191 22.49066 22.51912 22.52892 22.54810 22.55501 22.55778 22.56635 22.57296 22.64987 31.29196 31.32675 31.39352 41.40227 41.43825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193392 -0.184398 -0.262198 -0.391088 -0.349970 0.145012 0.144399 0.297668 0.297101 -0.489142 -0.489050 -0.541136 -0.540845 -0.423776 -0.423662 -0.415887 -0.416242 -0.394225 0.225605 0.127383 -0.210905 0.184260 0.250738 0.274681 0.274157 0.250695 0.256729 0.252573 0.252780 0.256685 0.244086 0.235115 0.235004 0.244046 0.246691 0.219257 0.219324 0.246848 0.277659 0.294958 0.391776 0.380686 1.00000 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 O O N N N C C C C C C C C C C C C C C C C C -0.193392 -0.184398 -0.262198 0.000688 0.030716 0.145012 0.144399 0.297668 0.297101 0.036277 0.035802 -0.031834 -0.031381 0.055425 0.055388 0.050061 0.049929 -0.116566 0.225605 0.127383 0.084053 0.184260 1.00000 -1.67488974e+00 1.73917432e-02 -1.75120637e+00 2.52074689e+02 8.59786449e-02 2.14333501e+02 -1.20352879e+01 -1.56915236e-01 1.48073237e+02 -17.1637 -6.8009 -0.0007 0.0003 0.0006 1.5690 31.9587 44.9584 48.8112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8682 44.9548 48.6959 61.5692 78.2216 94.4857 131.4379 143.7590 163.3821 174.3072 187.5757 276.3265 290.4656 294.7738 316.9574 347.1916 357.1266 358.6407 371.0032 401.0644 418.8204 460.8810 479.2302 500.5674 502.5500 510.5381 541.5307 589.2859 589.9471 613.2470 641.1154 657.4994 681.3035 705.1370 718.0037 732.2191 739.9758 776.9118 792.4762 815.4452 823.4582 834.4494 870.0370 884.2337 890.4994 894.9227 922.4279 929.8059 931.7771 937.2536 966.4455 976.5995 1002.6910 1082.8956 1084.5830 1093.4384 1105.0249 1118.3472 1119.1034 1143.3787 1145.1953 1169.9866 1174.5900 1175.4000 1190.4259 1233.1347 1243.0616 1249.2870 1249.6502 1256.1799 1270.8670 1285.5649 1287.0348 1298.4649 1322.4572 1323.3058 1338.6542 1339.1125 1349.6852 1352.2552 1362.9487 1364.4009 1369.2417 1378.6016 1396.5174 1425.3063 1432.6852 1446.8990 1449.8261 1459.3320 1477.2969 1478.1860 1479.6724 1480.0891 1487.0391 1583.5582 1591.4250 1620.0623 1660.0677 1705.7641 2968.2938 2968.5985 2979.1254 2979.4798 2995.4433 2995.6898 3005.8190 3005.9453 3040.8793 3041.7072 3043.0250 3044.2614 3071.3033 3071.5337 3076.1133 3076.3473 3129.4393 3166.5538 3504.8678 3541.6816 7.7059 3.4935 6.3644 3.3286 2.5616 2.2143 6.0683 3.4114 8.1151 4.5924 2.6265 3.7913 2.8932 1.7104 2.7970 2.7268 3.1075 4.9020 10.8328 3.7549 3.5654 3.3152 2.5104 3.3395 3.5157 8.1314 5.1690 5.0216 3.7463 5.1009 2.4373 1.5241 2.8348 2.1299 3.6962 3.4571 7.3776 2.7573 2.5772 2.6824 1.5666 2.1931 2.4354 1.5782 2.1918 1.6775 3.0591 2.1048 3.2651 1.4700 1.3982 2.8252 2.2309 1.9750 1.9655 2.4749 1.9957 3.3992 2.2976 1.1511 1.1708 3.0666 1.3821 1.4458 3.0985 1.4097 2.7346 1.2713 1.2753 1.5334 1.4421 3.1294 2.4550 1.5051 2.3379 1.4838 1.4512 1.6198 1.3813 1.4889 1.5314 1.7633 2.4927 1.5663 3.6061 1.2820 1.1415 1.1268 1.0947 2.3725 1.0997 1.0868 1.0858 1.0866 2.4493 6.1214 6.6114 6.4582 6.6639 6.1399 1.0660 1.0660 1.0643 1.0643 1.0669 1.0669 1.0630 1.0630 1.0959 1.0954 1.0930 1.0926 1.0972 1.0972 1.1033 1.1033 1.0925 1.0962 1.0775 1.0796 0.0046 0.0042 0.0089 0.0074 0.0092 0.0116 0.0618 0.0415 0.1276 0.0822 0.0544 0.1706 0.1438 0.0876 0.1656 0.1937 0.2335 0.3715 0.8785 0.3559 0.3685 0.4149 0.3397 0.4930 0.5231 1.2487 0.8931 1.0274 0.7682 1.1302 0.5902 0.3882 0.7753 0.6239 1.1227 1.0921 2.3801 0.9806 0.9536 1.0509 0.6259 0.8997 1.0862 0.7270 1.0240 0.7916 1.5336 1.0721 1.6702 0.7608 0.7694 1.5875 1.3215 1.3646 1.3622 1.7434 1.4358 2.5049 1.6953 0.8866 0.9046 2.4733 1.1235 1.1769 2.5871 1.2630 2.4896 1.1690 1.1734 1.4257 1.3723 3.0472 2.3959 1.4951 2.4090 1.5309 1.5321 1.7114 1.4825 1.6041 1.6761 1.9341 2.7534 1.7539 4.1436 1.5345 1.3805 1.3899 1.3557 2.9769 1.4141 1.3991 1.4007 1.4025 3.1911 9.0442 9.8655 9.9868 10.8200 10.5257 5.5337 5.5350 5.5651 5.5668 5.6404 5.6412 5.6585 5.6590 5.9705 5.9711 5.9632 5.9656 6.0981 6.0986 6.1510 6.1520 6.3040 6.4759 7.7987 7.9784 2.5559 0.6145 2.3497 0.2454 0.0997 0.0374 0.7016 4.6276 4.0395 0.1802 1.2868 1.6124 1.5243 0.2580 2.5998 0.1275 0.3372 0.0281 21.6786 1.8071 8.2292 3.0011 3.3990 2.5184 0.3732 12.9644 9.4553 16.4171 0.1882 0.3347 0.7774 62.5285 2.0981 0.1827 5.1506 23.3875 2.8351 38.8066 115.1956 0.4726 27.0833 2.6241 1.2105 5.8541 2.9061 0.3765 11.3302 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