Gaussian 09 GINC-KIMIK2034 CBGUSER 000078650 EM64L-G09RevD.01 13-Jun-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 256.2166999999999 2 1 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1751.inp" -scrdir="/scratch/" chk=000078650.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 000078650 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 3 6 7 8 5 9 11 4 22 23 5 24 25 26 27 28 29 30 31 32 33 34 35 36 10 14 12 15 13 37 13 16 17 18 38 19 39 20 40 21 41 19 42 43 21 44 45 1.4818 1.5358 1.5357 1.5357 1.4702 1.3436 1.335 1.5224 1.0967 1.0967 1.5259 1.093 1.0949 1.0919 1.0988 1.0938 1.0926 1.0947 1.0938 1.0949 1.0924 1.094 1.0939 1.0939 1.4152 1.4031 1.4344 1.4161 1.389 1.0856 1.4139 1.4165 1.4045 1.3903 1.0833 1.3989 1.087 1.3976 1.087 1.3917 1.0883 1.3891 1.0859 1.0862 1.3876 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 5 5 9 1 1 1 4 4 22 3 3 3 5 5 24 2 2 2 4 4 26 1 1 1 28 28 29 1 1 1 31 31 32 1 1 1 34 34 35 2 2 10 9 9 12 2 2 13 10 10 13 11 11 12 9 9 18 10 10 19 12 12 20 13 13 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 9 11 11 4 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 14 14 12 15 15 13 37 37 13 16 16 12 17 17 18 38 38 19 39 39 20 40 40 21 41 41 19 42 42 18 43 43 21 44 44 20 45 45 110.8862 110.8704 110.8938 108.0251 108.0165 108.0268 121.1974 115.3136 123.4889 110.5963 108.1311 108.2468 110.796 110.7366 108.2367 113.2079 111.2507 110.8556 107.4521 107.1517 106.5971 109.1793 111.8138 108.0252 114.3332 109.4342 103.7538 108.3944 109.9183 108.0518 111.4641 110.1601 108.7909 108.4374 108.0391 110.0333 110.1066 111.5037 108.6593 108.0689 108.8388 108.0556 110.5773 110.6193 110.5919 119.4071 119.1123 121.4806 118.4876 116.4965 125.0158 120.8585 117.3024 121.8372 118.7641 124.3976 116.8383 118.9937 120.1245 120.8818 120.3389 124.3184 115.3174 121.8347 121.0703 117.0951 121.9188 121.0443 117.0369 120.7135 120.6252 118.6613 119.6604 120.2395 120.0987 120.1889 119.8195 119.9915 120.0325 119.8983 120.0693 119.6151 120.1606 120.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 9 9 11 11 11 5 5 11 11 5 5 9 9 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 14 14 2 2 10 10 9 9 15 15 9 9 12 12 2 2 37 37 10 10 16 16 10 10 13 13 11 11 12 12 9 9 38 38 10 10 39 39 12 12 40 40 13 13 41 41 14 14 42 42 16 16 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 4 22 23 4 22 23 4 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 26 27 4 26 27 10 14 10 14 13 37 13 37 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 12 15 12 15 18 38 18 38 13 16 13 16 19 39 19 39 12 17 12 17 11 17 11 17 20 40 20 40 21 41 21 41 19 42 19 42 18 43 18 43 21 44 21 44 20 45 20 45 15 43 15 43 17 45 17 45 -59.4213 179.1016 62.0569 60.5748 -60.9023 -177.9471 -179.422 59.1009 -57.9439 -50.7117 71.3381 -170.0779 -172.3908 -50.341 68.243 70.9907 -166.9594 -48.3754 49.8429 169.1622 -72.3547 171.5318 -69.1489 49.3341 -71.8565 47.4628 165.9459 59.8287 179.9571 -59.9047 -61.869 58.2594 178.3976 -178.4864 -58.358 61.7802 -89.9933 37.5329 151.0829 89.9984 -142.4754 -28.9254 179.9897 -0.0072 -0.0012 -179.9982 -179.983 -0.4753 0.0085 179.5162 -177.9582 -56.8361 61.5966 -58.0684 63.0537 -178.5136 62.0459 -176.832 -58.3993 179.3748 53.283 -62.5819 56.1323 -69.9596 174.1756 -58.0968 175.8113 59.9465 -0.0074 -179.9993 179.9895 -0.0024 179.996 1.9126 -0.0009 -178.0843 0.0087 -179.9768 180.0 0.0144 0.0049 179.9773 -179.9864 -0.0141 -0.0066 179.9772 -179.4917 0.4921 -0.002 -179.9856 179.9846 0.001 179.982 -0.0121 -0.0037 -179.9979 -179.9928 0.0143 -0.0093 179.9977 0.0019 -179.5768 178.2508 -1.3279 -0.0041 179.8985 -179.9775 -0.0749 0.0148 -179.9949 -179.9909 -0.0005 0.0202 -179.9907 -179.9867 0.0024 0.0006 -179.9019 179.5798 -0.3227 -0.0227 179.9882 179.9869 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13291 LenP2D= 41897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00233 0.00277 0.00300 0.00394 0.00536 0.00756 0.01751 0.01780 0.01831 0.01872 0.01938 0.01983 0.01992 0.02017 0.02034 0.02086 0.02112 0.02130 0.02164 0.02181 0.02189 0.02192 0.02221 0.02225 0.02241 0.02338 0.02403 0.03487 0.03969 0.04266 0.04637 0.04907 0.04941 0.05061 0.05381 0.05563 0.05682 0.05731 0.05750 0.05803 0.05832 0.05851 0.07912 0.08754 0.09495 0.11770 0.12565 0.12858 0.14270 0.14632 0.15300 0.15959 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16073 0.16098 0.16287 0.16491 0.20464 0.21983 0.21998 0.22039 0.22495 0.22687 0.23316 0.24397 0.24457 0.24674 0.24978 0.26066 0.27434 0.28897 0.29108 0.30212 0.30581 0.30852 0.33871 0.33905 0.34053 0.34087 0.34249 0.34278 0.34330 0.34360 0.34373 0.34375 0.34384 0.34404 0.34483 0.34531 0.34842 0.34920 0.35045 0.35160 0.35209 0.35252 0.35277 0.35289 0.35312 0.35381 0.35852 0.37474 0.38250 0.39207 0.40502 0.40799 0.41670 0.43483 0.44095 0.45458 0.45702 0.45952 0.46322 0.46742 0.47152 0.50367 0.53485 0.57093 RFO step: Lambda=-1.42130351D-07. 1 2 3 0.00216225 0.00000424 0.00000000 0.00000174 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.93004 2.89240 2.89202 2.90443 2.82989 2.69793 2.56508 2.91654 2.08813 2.08821 2.94206 2.08633 2.08752 2.08312 2.08520 2.08035 2.07727 2.07973 2.08040 2.07987 2.07718 2.07991 2.07933 2.08004 2.72656 2.68895 2.75937 2.69801 2.67361 2.06789 2.73569 2.68761 2.71183 2.64794 2.06471 2.64397 2.06438 2.65474 2.06441 2.63611 2.07049 2.68734 2.06748 2.06671 2.70061 2.06856 2.06645 1.94060 1.94004 1.87682 1.91204 1.89659 1.89645 2.10890 2.06140 2.11286 2.02066 1.84361 1.84348 1.93373 1.93027 1.88473 1.90344 1.94200 1.93741 1.90624 1.89198 1.88188 1.95903 1.89788 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0.00007 0.00004 0.00005 0.00002 0.00007 0.00004 0.00009 -0.00007 -0.00020 0.00008 -0.00005 -0.00008 -0.00013 -0.00009 -0.00014 2.92973 2.89247 2.89213 2.90450 2.83010 2.69780 2.56522 2.91668 2.08820 2.08823 2.94186 2.08642 2.08753 2.08318 2.08514 2.08037 2.07724 2.07970 2.08039 2.07985 2.07718 2.07993 2.07936 2.08007 2.72681 2.68898 2.75945 2.69792 2.67352 2.06792 2.73587 2.68762 2.71187 2.64793 2.06476 2.64400 2.06439 2.65472 2.06441 2.63609 2.07050 2.68733 2.06750 2.06672 2.70066 2.06858 2.06647 1.94080 1.94008 1.87677 1.91212 1.89656 1.89619 2.10896 2.06129 2.11291 2.02064 1.84372 1.84371 1.93382 1.93009 1.88449 1.90354 1.94224 1.93694 1.90621 1.89217 1.88185 1.95887 1.89780 1.87126 1.94567 1.92170 1.86463 1.90650 1.91642 1.89613 1.92647 1.91146 1.90659 1.90596 1.89705 1.91703 1.91111 1.92693 1.90549 1.90634 1.90103 1.90693 1.91441 1.92095 1.91399 2.07029 2.10905 2.10373 2.09749 2.05232 2.13332 2.14795 2.03765 2.09755 2.06013 2.16780 2.05520 2.07742 2.09333 2.11243 2.09540 2.12002 2.06747 2.12182 2.08827 2.07306 2.10380 2.10938 2.07000 2.08874 2.08985 2.10459 2.09834 2.09165 2.09314 2.09470 2.09527 2.09317 2.11894 2.08345 2.08079 2.08725 2.10448 2.09145 -1.03183 3.10458 1.11013 1.10360 -1.04318 -3.03763 -3.10614 1.03027 -0.96418 -0.93606 1.17881 -3.02026 -3.08758 -0.97271 1.11141 1.12634 -3.04198 -0.95786 0.97975 3.06376 -1.13572 3.13169 -1.06748 1.01622 -1.08200 1.00201 3.08572 1.07468 -3.11790 -1.02746 -1.02781 1.06280 -3.12995 -3.10709 -1.01648 1.07396 -1.40813 0.75268 2.76273 1.72537 -2.39701 -0.38696 3.11493 -0.04210 -0.01832 3.10783 -3.11991 0.02945 0.01357 -3.12026 -3.12258 -1.01849 1.07722 -1.02400 1.08009 -3.10738 1.06495 -3.11415 -1.01844 -3.11115 1.03818 -1.02812 1.04598 -1.08787 3.12902 -1.00018 -3.13403 1.08286 0.00709 3.13687 -3.11911 0.01067 -3.13068 -0.01571 -0.00482 3.11015 0.00850 3.13933 -3.12071 0.01012 -0.00683 -3.13846 3.12269 -0.00894 0.00292 -3.13623 3.13649 -0.00266 -0.01363 3.12550 3.13803 -0.00603 -3.12669 0.01019 0.00416 3.14104 -3.14044 0.00527 0.00365 -3.13383 -0.00519 3.12592 -3.12095 0.01015 -0.00290 -3.13414 3.12882 -0.00242 0.00005 3.13822 -3.13694 0.00124 0.00070 -3.13863 3.13814 -0.00119 0.00909 3.14034 -3.12201 0.00925 -0.00258 3.13677 -3.14076 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.009165 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.447351e-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 R46 R47 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 3 6 7 8 5 9 11 4 22 23 5 24 25 26 27 28 29 30 31 32 33 34 35 36 10 14 12 15 13 37 13 16 17 18 38 19 39 20 40 21 41 19 42 43 21 44 45 1.5505 1.5306 1.5304 1.537 1.4975 1.4277 1.3574 1.5434 1.105 1.105 1.5569 1.104 1.1047 1.1023 1.1034 1.1009 1.0992 1.1005 1.1009 1.1006 1.0992 1.1006 1.1003 1.1007 1.4428 1.4229 1.4602 1.4277 1.4148 1.0943 1.4477 1.4222 1.435 1.4012 1.0926 1.3991 1.0924 1.4048 1.0924 1.395 1.0957 1.4221 1.0941 1.0937 1.4291 1.0946 1.0935 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 5 5 9 1 1 1 4 4 22 3 3 3 5 5 24 2 2 2 4 4 26 1 1 1 28 28 29 1 1 1 31 31 32 1 1 1 34 34 35 2 2 10 9 9 12 2 2 13 10 10 13 11 11 12 9 9 18 10 10 19 12 12 20 13 13 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 9 11 11 4 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 14 14 12 15 15 13 37 37 13 16 16 12 17 17 18 38 38 19 39 39 20 40 40 21 41 41 19 42 42 18 43 43 21 44 44 20 45 45 111.1882 111.1561 107.5341 109.5516 108.6665 108.6585 120.8311 118.1096 121.0577 115.7752 105.6308 105.6235 110.7948 110.5962 107.9873 109.0591 111.2683 111.0054 109.2198 108.4024 107.8237 112.2443 108.7404 107.2297 111.4707 110.0924 106.8289 109.2368 109.8155 108.6445 110.3768 109.5135 109.2265 109.2063 108.6949 109.8457 109.4923 110.405 109.1697 109.2285 108.9272 109.266 109.6813 110.0596 109.657 118.6206 120.827 120.5466 120.1785 117.5858 122.2321 123.0669 116.76 120.1716 118.0375 124.2042 117.7555 119.0284 119.9361 121.0354 120.0507 121.4802 118.4524 121.567 119.6536 118.7771 120.5377 120.8604 118.6013 119.6747 119.7419 120.5829 120.2241 119.8477 119.9256 120.022 120.0467 119.9287 121.4055 119.3726 119.2217 119.5904 120.5793 119.8302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 9 9 11 11 11 5 5 11 11 5 5 9 9 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 14 14 2 2 10 10 9 9 15 15 9 9 12 12 2 2 37 37 10 10 16 16 10 10 13 13 11 11 12 12 9 9 38 38 10 10 39 39 12 12 40 40 13 13 41 41 14 14 42 42 16 16 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 4 22 23 4 22 23 4 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 26 27 4 26 27 10 14 10 14 13 37 13 37 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 12 15 12 15 18 38 18 38 13 16 13 16 19 39 19 39 12 17 12 17 11 17 11 17 20 40 20 40 21 41 21 41 19 42 19 42 18 43 18 43 21 44 21 44 20 45 20 45 15 43 15 43 17 45 17 -59.2849 177.7252 63.4444 63.0502 -59.9397 -174.2205 -178.1314 58.8787 -55.4021 -53.6529 67.5274 -173.0668 -176.9117 -55.7314 63.6744 64.5121 -174.3076 -54.9018 56.0951 175.4954 -65.1196 179.3729 -61.2268 58.1582 -62.0459 57.3543 176.7393 61.5229 -178.6965 -58.9232 -58.9298 60.8508 -179.3759 -178.0673 -58.2868 61.4866 -80.5985 43.2055 158.3752 98.9467 -137.2494 -22.0797 178.4739 -2.3927 -1.0578 178.0756 -178.7691 1.6722 0.7749 -178.7837 -179.0777 -58.5325 61.5536 -58.85 61.6951 -178.2188 60.8588 -178.5961 -58.5099 -178.1853 59.5479 -58.8206 60.0205 -62.2463 179.3852 -57.2128 -179.4797 62.1519 0.4242 179.7528 -178.7118 0.6168 -179.3993 -0.9078 -0.2826 178.2089 0.4698 179.8571 -178.8267 0.5606 -0.3913 -179.8318 178.9225 -0.518 0.1701 -179.69 179.7142 -0.1458 -0.7735 179.0849 179.7991 -0.3424 -179.1507 0.578 0.2382 179.9668 -179.9364 0.3004 0.2065 -179.5568 -0.2957 179.1119 -178.8325 0.5751 -0.1707 -179.5853 179.2745 -0.14 -0.0009 179.8027 -179.7356 0.068 0.0388 -179.8348 179.8 -0.0736 0.5248 179.94 -178.8824 0.5328 -0.1436 179.7309 -179.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910888 0.000000 1.481836 3.818046 0.000000 2.469928 2.442137 1.522352 0.000000 3.843841 1.470199 2.544977 1.525940 0.000000 1.535836 5.169498 2.485432 2.930537 4.353447 0.000000 1.535694 5.153607 2.485079 2.942293 4.333050 2.485315 0.000000 1.535673 6.256740 2.485411 3.841532 5.030167 2.485163 2.485209 0.000000 5.587451 1.343585 4.604891 3.242383 2.452164 5.989725 5.478123 6.955446 0.000000 6.794212 2.382269 5.911761 4.467638 3.747301 7.014249 6.600382 8.225077 1.415184 0.000000 5.524452 1.335035 4.514523 3.161807 2.371129 5.439004 5.951380 6.877540 2.359452 2.777666 0.000000 7.301461 2.760527 6.436675 4.944232 4.228765 7.248842 7.299493 8.762333 2.448791 1.434374 2.414947 0.000000 6.721804 2.369328 5.819354 4.390720 3.676767 6.514773 6.996966 8.136194 2.789737 2.451171 1.388951 1.413869 0.000000 5.424870 2.368166 4.485528 3.402326 2.787944 6.147514 5.085653 6.667579 1.403083 2.458701 3.620139 3.749485 4.191623 0.000000 7.671059 3.642651 6.869358 5.495366 4.858924 8.012357 7.237045 9.076775 2.407517 1.416068 4.189608 2.528569 3.784829 2.780559 0.000000 8.609383 4.174660 7.812775 6.307569 5.640666 8.449492 8.549052 10.093944 3.779720 2.521776 3.684919 1.416456 2.411160 4.976147 3.047133 0.000000 7.589093 3.646114 6.757254 5.409335 4.787153 7.150115 7.999338 8.966682 4.193527 3.747749 2.420714 2.451542 1.404484 5.594487 4.976299 2.774857 0.000000 6.507413 3.639599 5.706904 4.685313 4.177711 7.272876 5.915248 7.713488 2.423239 2.844357 4.780997 4.277304 5.072002 1.390266 2.416803 5.244626 6.459006 0.000000 7.551375 4.129760 6.787689 5.589021 5.034488 8.128289 6.943656 8.856010 2.786411 2.460061 5.006208 3.800946 4.907810 2.402906 1.398891 4.444699 6.199828 1.389138 0.000000 9.296358 5.008298 8.528408 7.049802 6.415465 8.943309 9.381477 10.767879 4.906456 3.796279 4.183639 2.460296 2.794740 6.201060 4.443730 1.397620 2.402274 6.593256 5.840226 0.000000 8.841636 4.799154 8.065948 6.667320 6.059969 8.358465 9.136758 10.257653 5.073381 4.274518 3.695802 2.841022 2.430213 6.460462 5.244349 2.412501 1.391677 7.112960 6.592935 1.387634 0.000000 2.100012 4.140130 1.096701 2.169294 2.795079 3.428707 2.703458 2.688783 4.726021 6.110483 5.053307 6.826719 6.356872 4.305078 6.924755 8.229107 7.411626 5.426961 6.642981 9.062322 8.703322 0.000000 2.101523 4.164940 1.096739 2.168576 2.824972 2.715376 3.429174 2.680991 5.161615 6.443951 4.633498 6.801085 5.991842 5.210843 7.522371 8.168896 6.775116 6.509043 7.553419 8.753567 8.137891 1.777190 0.000000 2.714491 2.619548 2.172193 1.093012 2.126872 3.273631 2.564347 4.154243 2.967633 4.133035 3.532860 4.818481 4.557944 2.893475 4.956797 6.135738 5.696751 4.006264 4.911459 7.018707 6.832380 2.543354 3.081850 0.000000 2.746316 2.631455 2.168649 1.094854 2.124283 2.583571 3.353223 4.166813 3.596619 4.596353 2.887694 4.774867 4.028760 4.091685 5.746481 6.052548 4.843347 5.355302 6.065857 6.618601 6.101970 3.080920 2.508219 1.754145 0.000000 4.189041 2.132306 2.813808 2.212185 1.091887 5.006665 4.559038 5.193721 2.667461 4.045205 3.226642 4.773629 4.432339 2.520138 4.946746 6.177967 5.618912 3.828722 4.867390 7.072745 6.836749 2.622009 3.155355 2.583184 3.073182 0.000000 4.175929 2.090100 2.811298 2.156739 1.098772 4.531669 4.981047 5.200418 3.285667 4.439141 2.451556 4.651965 3.821183 3.783109 5.657743 6.015273 4.696954 5.164093 5.957490 6.601797 6.044603 3.168901 2.647203 3.039073 2.446617 1.723367 0.000000 2.148323 5.250982 2.641738 3.166603 4.363666 1.093767 3.430147 2.788012 6.258151 7.289639 5.342684 7.382451 6.471174 6.551701 8.410671 8.586731 6.967824 7.782358 8.628103 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5.195580 8.395167 7.336454 9.095219 2.829645 2.467263 5.083791 3.811637 4.959330 2.447834 1.399128 4.420179 6.272915 1.422077 0.000000 9.784001 5.093186 8.741626 7.285783 6.535117 9.591656 10.077877 11.126599 4.968999 3.819366 4.225912 2.454918 2.811105 6.264158 4.424672 1.404827 2.440711 6.616878 5.822830 0.000000 9.365012 4.882875 8.304711 6.946818 6.180600 9.068756 9.864950 10.629942 5.163856 4.330411 3.736662 2.872162 2.446912 6.563689 5.273505 2.471474 1.394968 7.185030 6.629926 1.429099 0.000000 2.132685 4.173161 1.104992 2.194063 2.762835 3.459889 2.722241 2.647663 4.798822 6.222392 5.160153 6.978163 6.498901 4.408601 7.079663 8.392626 7.583965 5.574349 6.819585 9.224565 8.876017 0.000000 2.132615 4.162740 1.105031 2.191570 2.776485 2.752737 3.457458 2.617371 5.211740 6.517497 4.718604 6.916704 6.105257 5.297936 7.625858 8.298589 6.922838 6.619575 7.677763 8.886364 8.283890 1.787802 0.000000 2.891808 2.783904 2.199331 1.104041 2.185046 3.475894 2.831497 4.288547 3.059884 4.295783 3.833079 5.096406 4.888958 2.874834 5.095499 6.426832 6.094223 3.991657 4.982245 7.350385 7.217223 2.564235 3.114039 0.000000 2.910669 2.749475 2.196484 1.104666 2.174857 2.809165 3.569513 4.277462 3.662683 4.706434 3.196984 5.005113 4.341320 4.101016 5.827103 6.299440 5.238981 5.349858 6.101297 6.916863 6.468552 3.113955 2.537511 1.784882 0.000000 4.246175 2.125655 2.781440 2.212543 1.102337 5.119020 4.660588 5.116402 2.720445 4.114181 3.250364 4.852736 4.483858 2.651686 5.067787 6.261325 5.683973 3.985064 5.027641 7.135440 6.898930 2.561204 3.135802 2.557965 3.103763 0.000000 4.228690 2.106899 2.754962 2.195851 1.103440 4.663458 5.110014 5.077738 3.398420 4.558643 2.505278 4.781376 3.911129 3.950692 5.815097 6.154859 4.789246 5.345870 6.144074 6.715783 6.142748 3.089452 2.546785 3.099744 2.525370 1.771169 0.000000 2.159848 5.532588 2.722107 3.346452 4.531531 1.100873 3.455427 2.754506 6.531889 7.627020 5.808908 7.843940 6.989854 6.756220 8.724258 9.087772 7.587034 7.976360 8.883566 9.526738 8.852591 3.711659 2.476642 4.003094 2.920974 5.208468 4.407625 0.000000 2.166045 4.997710 2.843594 2.823443 4.296160 1.099246 2.702553 3.453013 5.695343 6.678565 5.419593 7.021976 6.433446 5.845608 7.614405 8.205469 7.189342 6.901943 7.718485 8.781160 8.331868 3.818211 3.227215 3.027520 2.290425 5.012108 4.577829 1.806372 0.000000 2.151964 6.549141 3.483954 4.141245 5.594822 1.100546 2.750891 2.664408 7.272788 8.360377 7.026788 8.764761 8.131762 7.243720 9.259985 9.979109 8.854544 8.276610 9.230123 10.547356 10.040066 4.264773 3.702375 4.371917 3.861966 6.136361 5.753524 1.797920 1.793407 0.000000 2.159306 5.649344 2.740013 3.436934 4.580764 3.455853 1.100903 2.732532 5.840500 7.139014 6.743097 8.097318 7.903219 5.110969 7.675616 9.422460 9.078642 5.873206 7.139046 10.393506 10.248280 2.458150 3.705683 3.048842 4.134964 4.444085 5.217918 4.291136 3.715209 3.749630 0.000000 2.152501 6.575830 3.485790 4.158141 5.596180 2.730853 1.100622 2.685064 6.881622 8.061569 7.469121 8.857526 8.572185 6.368229 8.653223 10.115623 9.608189 7.130851 8.250593 10.974598 10.752631 3.695083 4.264187 3.857689 4.435464 5.755185 6.123169 3.745471 3.037028 2.520250 1.797771 0.000000 2.166220 5.017764 2.822945 2.837532 4.274396 2.722461 1.099195 3.454419 5.191760 6.308384 5.956836 7.133101 6.962740 4.739390 6.885764 8.369045 8.072617 5.512648 6.550311 9.279356 9.156241 3.154142 3.817483 2.249806 3.147212 4.518925 4.995634 3.718519 2.459586 3.098469 1.806664 1.792796 0.000000 2.165153 6.464320 2.720535 4.166779 5.079542 2.708527 3.449923 1.100641 7.388070 8.715627 7.040439 9.183743 8.398021 7.251064 9.722028 10.551286 9.160149 8.445888 9.613113 11.137162 10.510494 3.018744 2.373791 4.775282 4.397924 5.276037 4.911985 2.509397 3.741536 2.974848 3.742943 3.688392 4.297146 0.000000 2.161041 7.263055 3.452600 4.757043 5.975534 2.719930 2.698163 1.100336 7.943516 9.249056 7.991065 9.872537 9.275812 7.597284 10.080716 11.213814 10.148564 8.610308 9.807531 11.914432 11.434350 3.648361 3.637647 4.997473 5.004627 6.122566 6.096706 3.125238 3.698796 2.424359 3.061160 2.421422 3.695592 1.799417 0.000000 2.165685 6.470780 2.698801 4.170345 5.059668 3.450775 2.730306 1.100709 7.106777 8.507724 7.347134 9.243028 8.698157 6.628674 9.312437 10.642256 9.680859 7.657648 8.952375 11.426640 10.998579 2.381584 2.939049 4.447421 4.768883 4.930614 5.194331 3.748492 4.297285 3.684572 2.507731 3.040174 3.749609 1.803897 1.799204 0.000000 5.726121 2.092250 4.496170 3.445364 2.578886 5.663778 6.541269 6.789130 3.395671 3.914745 1.094282 3.465036 2.180682 4.570345 5.340110 4.634053 2.697383 5.816004 6.137924 4.870376 4.086263 5.080919 4.289267 4.157359 3.120320 3.478596 2.178288 5.322098 5.250204 6.739113 6.867076 7.488837 6.146354 6.571028 7.696949 7.112863 0.000000 4.844198 2.740989 3.796349 2.956806 2.581321 5.776442 4.590251 5.911292 2.200507 3.487437 4.092998 4.713205 4.938183 1.092596 3.919523 6.005347 6.341370 2.148493 3.427828 7.167268 7.320881 3.466229 4.583728 2.427106 3.845965 2.048273 3.615700 6.213815 5.446295 6.659028 4.227498 5.642239 4.162660 6.402929 6.735437 5.647897 4.745981 0.000000 8.981656 4.647009 8.027821 6.583475 5.978467 9.269681 8.709310 10.356427 3.451818 2.185203 4.910705 2.761850 4.194576 3.919700 1.092425 2.696705 5.197355 3.426651 2.150010 4.055997 5.141585 8.145370 8.616052 6.097198 6.711045 6.102601 6.729896 9.613539 8.465760 10.154215 8.712505 9.618642 7.837261 10.733002 11.091552 10.374785 5.996923 5.011477 0.000000 9.659637 4.967052 8.656603 7.148296 6.455926 9.692137 9.645047 11.057344 4.246067 2.816406 4.651742 2.193184 3.461469 5.224971 2.734470 1.092437 3.941675 5.156741 4.078127 2.153207 3.448128 8.967356 9.045296 6.911552 7.010058 6.832778 6.953543 9.853008 8.843327 10.616652 9.817162 10.550806 8.770956 11.266735 11.818354 11.222734 5.608362 6.273127 2.046012 0.000000 7.969668 4.054999 6.878253 5.738601 4.974249 7.627878 8.743106 9.081139 4.913111 4.687520 2.698649 3.497009 2.195407 6.306732 5.986077 3.945595 1.095655 7.290413 7.154065 3.441498 2.168330 7.528297 6.635703 6.302432 5.191953 5.815481 4.624472 7.220175 7.062262 8.627389 9.169768 9.622636 8.212846 8.802593 9.917116 9.502285 2.464403 6.779931 6.234994 5.037320 0.000000 6.871590 4.640379 6.097166 5.219659 4.958339 7.772955 6.184822 7.951344 3.438212 3.952036 5.841318 5.411865 6.212439 2.164809 3.432375 6.332625 7.634813 1.094064 2.184403 7.698229 8.278260 5.707910 6.984776 4.405327 5.962924 4.453973 5.995159 8.381541 7.303365 8.517876 5.716595 7.070444 5.594479 8.607071 8.621622 7.607660 6.729065 2.466334 4.324239 6.166410 8.332953 0.000000 8.711135 5.350876 7.891440 6.678439 6.261405 9.313631 8.104103 9.973638 3.923292 3.455072 6.153230 4.691439 5.936173 3.435809 2.164710 5.069533 7.192588 2.184101 1.093657 6.465405 7.414348 7.735765 8.689370 5.923113 7.122101 6.037764 7.221824 9.860051 8.623457 10.098102 7.857751 8.964102 7.304553 10.549690 10.641468 9.790410 7.216560 4.323263 2.472650 4.518467 8.121221 2.513542 0.000000 10.831375 6.165745 9.817276 8.348381 7.618970 10.605080 11.083089 12.192412 5.950482 4.706385 5.320539 3.441849 3.905729 7.188303 5.082579 2.163394 3.425870 7.405673 6.469906 1.094634 2.183561 10.299360 9.973992 8.370364 7.963633 8.197808 7.809104 10.552225 9.762583 11.537186 11.405486 11.960054 10.250500 12.212785 12.962302 12.499882 5.947314 8.135794 4.508128 2.464698 4.339414 8.464550 6.978301 0.000000 10.155921 5.854999 9.122460 7.820200 7.075914 9.760320 10.736818 11.383367 6.230339 5.423892 4.629779 3.965414 3.445767 7.638119 6.343168 3.453972 2.166514 8.278231 7.709516 2.189254 1.093520 9.741844 9.013385 8.159745 7.268238 7.829306 6.927188 9.462091 9.041297 10.709474 11.167349 11.596137 10.049722 11.191051 12.175131 11.801639 4.796868 8.367258 6.149280 4.335542 2.508729 9.371302 8.470416 2.507449 0.000000 0.5114361 0.1525868 0.1255542 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= 246 246 247 248 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13093 LenP2D= 41069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.79D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 247 247 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -845.903519343235 -845.995621565942 -0.092102222708 -846.074626947480 -0.079005381538 -845.401085762779 0.673541184701 -846.172459854422 -0.771374091643 -846.219125460627 -0.046665606205 -846.222859213503 -0.003733752877 -846.223091069803 -0.000231856299 -846.223127998050 -0.000036928247 -846.223135578104 -0.000007580054 -846.223096516907 0.000039061198 -846.223097268026 -0.000000751119 -846.223097143800 0.000000124226 -846.223097402004 -0.000000258204 -846.223097414281 -0.000000012277 -846.223097415135 -0.000000000854 -846.223097415328 -0.000000000193 -846.223097415316 0.000000000012 -846.223097415 18 8.432216768183e+02 -5.179776677230e+03 1.863231984996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93906808e+00 1.19289513e+00 -3.76817390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018470298 0.004692603 -0.029197638 -0.027800783 0.039859551 0.027153338 0.014034527 -0.002809309 0.012742233 0.005489566 -0.003787616 0.000014854 -0.011625931 0.009545150 0.014410783 -0.004987918 -0.002837378 0.000674405 -0.005076292 0.003126542 0.000882557 0.007406715 -0.000796138 0.002822880 0.005041693 -0.038788810 -0.009022230 0.006364214 -0.011579982 -0.004374889 -0.001519159 0.010037452 0.001295448 0.023546493 -0.007559554 -0.010696901 -0.001284055 0.009345769 0.001480287 -0.007678412 -0.018886562 -0.003387639 0.007155512 -0.005873111 -0.004097640 0.005688208 -0.010468293 -0.004170684 0.008601463 0.022035891 0.000122068 -0.015777038 -0.002643131 0.005384286 0.022088389 0.000694337 -0.008430855 0.009120038 -0.020245634 -0.007224998 -0.011791983 0.024143412 0.008951369 -0.002324173 -0.003916417 0.002867849 -0.001896395 0.003478529 0.003825623 -0.000588627 -0.005777850 -0.004377063 0.000811513 0.005712163 -0.001849522 -0.000187371 -0.006966213 -0.001185970 0.001212102 0.003804801 0.001888499 0.000319892 0.004616636 0.001575284 0.002940328 0.001068227 -0.001183066 -0.002498531 0.001833102 -0.002197620 -0.000277157 -0.004775391 0.000518879 -0.002695884 -0.000990915 -0.002345159 0.002881554 -0.001256101 -0.001369885 -0.002698420 0.002922039 0.003121731 -0.002922556 0.000406108 -0.001837373 -0.003160494 -0.003175217 0.002506113 -0.000651375 0.004443529 0.002649577 -0.004352825 0.004514068 0.004110827 0.004513771 0.002925183 -0.001149847 0.000217598 -0.005354893 -0.000856728 -0.004001482 0.002991273 0.002448439 -0.003270271 -0.004304908 0.001038975 0.003093687 -0.003941997 -0.001710675 0.005047327 -0.000622884 -0.002063802 0.001962840 0.005161939 0.000243879 0.039859551 0.009480741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.247137084103 -846.247339726759 -0.000202642655 -846.247339515821 0.000000210937 -846.247324566095 0.000014949726 -846.247322906284 0.000001659811 -846.247325361559 -0.000002455275 -846.247325359944 0.000000001615 -846.247325389858 -0.000000029914 -846.247325390526 -0.000000000668 -846.247325390716 -0.000000000191 -846.247325390744 -0.000000000028 -846.247325391 11 8.418404287967e+02 -5.105553065922e+03 1.827337252708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.383566 -14.332938 -10.216929 -10.208509 -10.205889 -10.195196 -10.191165 -10.190951 -10.187933 -10.175470 -10.158030 -10.157429 -10.157378 -10.139588 -10.132480 -10.129910 -10.127147 -10.126193 -10.123629 -10.122668 -10.120737 -1.180199 -1.167499 -1.024487 -1.006278 -0.992743 -0.946174 -0.934238 -0.927116 -0.926317 -0.920975 -0.900677 -0.883763 -0.850062 -0.828001 -0.806743 -0.804060 -0.788244 -0.754526 -0.735404 -0.731858 -0.723452 -0.715024 -0.711665 -0.700589 -0.685645 -0.668443 -0.664328 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.38357 -14.33294 -10.21693 -10.20851 -10.20589 -10.19520 -10.19116 -10.19095 -10.18793 -10.17547 -10.15803 -10.15743 -10.15738 -10.13959 -10.13248 -10.12991 -10.12715 -10.12619 -10.12363 -10.12267 -10.12074 -1.18020 -1.16750 -1.02449 -1.00628 -0.99274 -0.94617 -0.93424 -0.92712 -0.92632 -0.92097 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0.51121 0.23003 0.51037 0.20802 0.51120 0.22959 0.50644 0.21927 0.50851 0.22231 0.50442 0.21256 0.50639 0.22015 0.50433 0.21220 0.50854 0.22484 0.50585 0.21965 0.50451 0.21510 0.50589 0.22013 0.51071 0.20657 0.51726 0.24108 0.51317 0.23081 0.51306 0.22930 0.51021 0.22981 0.50999 0.22052 0.50882 0.21253 0.50868 0.21332 0.50854 0.21011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.115689 -0.139931 -0.338538 -0.398125 -0.458574 -0.555757 -0.552739 -0.537203 0.260994 0.257331 -0.367348 0.300934 0.362855 -0.307333 -0.338723 -0.335217 -0.354078 -0.237226 -0.235029 -0.200505 -0.217486 0.277963 0.276867 0.268576 0.258759 0.281615 0.259210 0.274288 0.269176 0.283018 0.273457 0.283467 0.266620 0.274498 0.280382 0.273971 0.282725 0.241666 0.256021 0.257640 0.259979 0.269489 0.278646 0.278005 0.281351 2.00000 -5.95705277e+00 1.22383786e+00 -3.25821807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.1413 3.1107 -0.8282 15.4797 56.5953 -75.6430 -113.0576 -5.4012 1.5161 5.4769 100.6304 -31.6079 -69.0225 -5.4012 1.5161 5.4769 -428.0323 -30.8944 3.4696 51.3630 116.5390 -92.7117 -32.5391 4.9020 -3.4050 19.9481 -3138.9127 -1773.1602 -505.6476 -103.2844 31.5820 31.3045 20.1293 -32.3333 -75.4706 -1277.1893 -1293.9284 -475.6649 -35.8203 -36.9075 -32.1318 0 -846.2473254 8.614E-9 3.541E-5 74.8162161,-23.4996686,-51.3165476,-4.0156616,1.1271821,4.0719416 C01 [X(C19H24N2)] -4.974608 1.0595672 -0.2361355 @ 0.000097284 0.000013669 0.000012692 0.000053351 -0.000025287 -0.000002725 -0.000093653 0.000017271 -0.000063477 0.000123392 -0.000003077 0.000021244 -0.000170404 0.000020109 0.000021656 -0.000028073 0.000015390 -0.000046681 -0.000058347 -0.000022651 -0.000010553 -0.000017124 0.000007556 0.000007578 -0.000097983 0.000015455 0.000025719 0.000033589 -0.000033202 -0.000004968 0.000117206 0.000035117 -0.000051061 0.000052974 -0.000037009 -0.000030438 -0.000114963 0.000012801 0.000041983 0.000050461 -0.000073046 -0.000052936 -0.000032155 0.000007320 0.000009621 0.000015346 0.000031360 0.000007223 0.000066690 0.000026090 -0.000014023 0.000011804 0.000029782 0.000002471 0.000012225 -0.000008097 -0.000013848 -0.000010528 -0.000054642 -0.000006144 -0.000041329 0.000020793 0.000021086 0.000003322 0.000000111 0.000025564 0.000004746 -0.000009094 0.000024128 0.000018133 0.000007989 -0.000016695 -0.000036316 0.000014234 0.000020639 0.000006208 -0.000031873 -0.000003380 0.000042469 -0.000013432 -0.000028573 0.000003125 0.000002730 0.000010274 -0.000001047 -0.000005790 0.000023620 0.000001828 -0.000004633 0.000015853 0.000002656 0.000007994 0.000000874 0.000006463 0.000012222 0.000004729 0.000008452 0.000007623 0.000014993 0.000010292 0.000005916 -0.000001124 -0.000001643 0.000001533 -0.000017977 0.000013521 -0.000008652 -0.000000887 -0.000022678 -0.000007271 0.000019834 -0.000008968 0.000029519 0.000016090 -0.000000088 0.000010192 0.000004007 -0.000003094 -0.000000498 0.000003689 -0.000013087 -0.000010765 0.000004198 -0.000009104 -0.000001154 -0.000006206 -0.000010201 -0.000004675 0.000005991 0.000005010 0.000009328 0.000001452 0.000010236 -0.000007255 0.000004491 256.2166999999999 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000078650 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2166999999999 2 1 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6266.inp" -scrdir="/scratch/" chk=000078650-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 000078650 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000065 0.082505 0.025719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.1280609282 258 600 258 75 75 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150320 0.000000 1.550510 3.872475 0.000000 2.620540 2.536053 1.543369 0.000000 3.956586 1.497512 2.524895 1.556873 0.000000 1.530589 5.488543 2.542103 3.105127 4.523619 0.000000 1.530393 5.533821 2.541453 3.140942 4.531651 2.500521 0.000000 1.536959 6.357775 2.490427 3.918980 5.004657 2.492147 2.491862 0.000000 5.827248 1.427683 4.680941 3.308571 2.544069 6.284757 5.849533 7.100249 0.000000 7.106283 2.468498 6.029217 4.576896 3.852850 7.395272 7.079890 8.443540 1.442836 0.000000 5.908373 1.357380 4.676915 3.388208 2.449586 5.957786 6.483406 7.097938 2.424932 2.821084 0.000000 7.715205 2.860772 6.617989 5.141506 4.357233 7.774676 7.899316 9.056016 2.516372 1.460196 2.466809 0.000000 7.162871 2.437175 6.013830 4.630510 3.783997 7.102521 7.616463 8.425893 2.866159 2.493022 1.414811 1.447664 0.000000 5.602980 2.478928 4.563024 3.434176 2.925520 6.338404 5.341767 6.794188 1.422931 2.488653 3.721342 3.820785 4.288698 0.000000 7.983911 3.757087 7.007291 5.600544 4.999192 8.362671 7.714462 9.329095 2.455202 1.427723 4.247316 2.528710 3.820912 2.827484 0.000000 9.055766 4.280856 8.010306 6.516251 5.775867 9.022301 9.194749 10.426730 3.844947 2.547494 3.748181 1.422222 2.456849 5.034518 3.021354 0.000000 8.102886 3.730343 6.999375 5.705615 4.910159 7.849389 8.700927 9.315946 4.300314 3.821171 2.467266 2.509421 1.435037 5.722355 5.034709 2.850007 0.000000 6.698124 3.755788 5.807300 4.721583 4.326681 7.452825 6.186481 7.885841 2.446445 2.858086 4.870979 4.318002 5.147055 1.401232 2.443533 5.261637 6.561834 0.000000 7.817458 4.257232 6.923987 5.668323 5.195580 8.395167 7.336454 9.095219 2.829646 2.467263 5.083791 3.811637 4.959331 2.447835 1.399128 4.420180 6.272915 1.422077 0.000000 9.784001 5.093186 8.741626 7.285783 6.535117 9.591655 10.077876 11.126599 4.968999 3.819366 4.225911 2.454918 2.811105 6.264158 4.424672 1.404826 2.440711 6.616878 5.822830 0.000000 9.365012 4.882875 8.304712 6.946818 6.180600 9.068757 9.864950 10.629942 5.163856 4.330411 3.736662 2.872162 2.446912 6.563688 5.273505 2.471474 1.394969 7.185030 6.629926 1.429099 0.000000 2.132685 4.173161 1.104992 2.194063 2.762835 3.459890 2.722241 2.647663 4.798822 6.222392 5.160153 6.978163 6.498901 4.408601 7.079663 8.392626 7.583965 5.574349 6.819584 9.224565 8.876017 0.000000 2.132615 4.162740 1.105031 2.191570 2.776485 2.752737 3.457458 2.617370 5.211740 6.517497 4.718604 6.916704 6.105257 5.297937 7.625858 8.298589 6.922839 6.619575 7.677764 8.886364 8.283891 1.787802 0.000000 2.891808 2.783903 2.199331 1.104041 2.185046 3.475894 2.831497 4.288547 3.059884 4.295782 3.833079 5.096406 4.888958 2.874833 5.095498 6.426831 6.094223 3.991656 4.982245 7.350384 7.217223 2.564235 3.114039 0.000000 2.910669 2.749475 2.196484 1.104666 2.174856 2.809165 3.569513 4.277462 3.662683 4.706434 3.196984 5.005114 4.341319 4.101016 5.827103 6.299440 5.238981 5.349858 6.101297 6.916863 6.468552 3.113955 2.537512 1.784883 0.000000 4.246175 2.125655 2.781440 2.212543 1.102338 5.119020 4.660587 5.116402 2.720445 4.114182 3.250365 4.852736 4.483858 2.651686 5.067787 6.261324 5.683973 3.985064 5.027642 7.135440 6.898930 2.561203 3.135802 2.557965 3.103762 0.000000 4.228690 2.106899 2.754963 2.195851 1.103440 4.663459 5.110014 5.077739 3.398420 4.558643 2.505278 4.781377 3.911129 3.950692 5.815097 6.154859 4.789246 5.345871 6.144075 6.715783 6.142748 3.089452 2.546786 3.099744 2.525371 1.771169 0.000000 2.159848 5.532588 2.722107 3.346452 4.531530 1.100874 3.455427 2.754507 6.531889 7.627020 5.808908 7.843941 6.989853 6.756220 8.724258 9.087772 7.587033 7.976360 8.883566 9.526737 8.852591 3.711659 2.476643 4.003095 2.920974 5.208467 4.407625 0.000000 2.166044 4.997710 2.843594 2.823443 4.296160 1.099245 2.702553 3.453013 5.695344 6.678566 5.419594 7.021977 6.433446 5.845608 7.614405 8.205469 7.189342 6.901943 7.718485 8.781160 8.331868 3.818211 3.227215 3.027520 2.290425 5.012108 4.577830 1.806372 0.000000 2.151964 6.549141 3.483955 4.141245 5.594821 1.100546 2.750891 2.664409 7.272788 8.360377 7.026788 8.764762 8.131762 7.243720 9.259985 9.979109 8.854543 8.276610 9.230123 10.547356 10.040066 4.264773 3.702376 4.371918 3.861966 6.136361 5.753524 1.797920 1.793406 0.000000 2.159306 5.649344 2.740013 3.436934 4.580764 3.455854 1.100903 2.732532 5.840500 7.139014 6.743097 8.097318 7.903219 5.110969 7.675616 9.422460 9.078642 5.873206 7.139046 10.393506 10.248281 2.458150 3.705684 3.048842 4.134964 4.444085 5.217919 4.291137 3.715209 3.749631 0.000000 2.152501 6.575830 3.485790 4.158141 5.596180 2.730853 1.100622 2.685064 6.881622 8.061569 7.469122 8.857526 8.572185 6.368229 8.653223 10.115623 9.608189 7.130851 8.250593 10.974599 10.752631 3.695083 4.264187 3.857689 4.435465 5.755185 6.123169 3.745472 3.037028 2.520251 1.797771 0.000000 2.166220 5.017764 2.822946 2.837533 4.274396 2.722461 1.099196 3.454420 5.191760 6.308384 5.956836 7.133101 6.962740 4.739390 6.885764 8.369045 8.072617 5.512648 6.550311 9.279355 9.156241 3.154143 3.817484 2.249807 3.147212 4.518925 4.995634 3.718519 2.459585 3.098469 1.806665 1.792796 0.000000 2.165153 6.464320 2.720535 4.166779 5.079542 2.708527 3.449923 1.100641 7.388070 8.715627 7.040439 9.183743 8.398021 7.251064 9.722027 10.551285 9.160148 8.445888 9.613113 11.137162 10.510494 3.018744 2.373790 4.775282 4.397924 5.276037 4.911985 2.509397 3.741536 2.974849 3.742943 3.688392 4.297146 0.000000 2.161041 7.263055 3.452600 4.757043 5.975534 2.719931 2.698162 1.100336 7.943516 9.249056 7.991065 9.872538 9.275812 7.597284 10.080715 11.213814 10.148564 8.610307 9.807531 11.914431 11.434351 3.648361 3.637647 4.997474 5.004627 6.122566 6.096706 3.125239 3.698796 2.424360 3.061159 2.421422 3.695593 1.799418 0.000000 2.165686 6.470779 2.698801 4.170345 5.059668 3.450776 2.730305 1.100708 7.106778 8.507724 7.347135 9.243028 8.698158 6.628674 9.312437 10.642256 9.680859 7.657648 8.952375 11.426640 10.998579 2.381584 2.939049 4.447421 4.768883 4.930614 5.194332 3.748493 4.297284 3.684572 2.507731 3.040173 3.749609 1.803897 1.799203 0.000000 5.726120 2.092250 4.496170 3.445364 2.578886 5.663778 6.541269 6.789130 3.395671 3.914746 1.094282 3.465036 2.180682 4.570345 5.340109 4.634053 2.697383 5.816004 6.137925 4.870376 4.086263 5.080919 4.289267 4.157359 3.120320 3.478596 2.178287 5.322097 5.250204 6.739113 6.867076 7.488837 6.146354 6.571028 7.696948 7.112863 0.000000 4.844198 2.740989 3.796349 2.956806 2.581321 5.776442 4.590251 5.911292 2.200506 3.487436 4.092998 4.713205 4.938182 1.092596 3.919523 6.005347 6.341370 2.148493 3.427828 7.167267 7.320880 3.466229 4.583728 2.427105 3.845965 2.048273 3.615700 6.213815 5.446295 6.659028 4.227498 5.642239 4.162661 6.402929 6.735437 5.647897 4.745981 0.000000 8.981655 4.647009 8.027821 6.583475 5.978468 9.269681 8.709310 10.356427 3.451818 2.185202 4.910704 2.761850 4.194576 3.919699 1.092425 2.696706 5.197356 3.426651 2.150010 4.055998 5.141585 8.145369 8.616052 6.097198 6.711044 6.102601 6.729896 9.613538 8.465760 10.154215 8.712505 9.618642 7.837261 10.733001 11.091552 10.374785 5.996923 5.011477 0.000000 9.659636 4.967052 8.656603 7.148295 6.455925 9.692136 9.645046 11.057343 4.246067 2.816406 4.651741 2.193183 3.461468 5.224970 2.734470 1.092436 3.941675 5.156741 4.078127 2.153206 3.448127 8.967356 9.045296 6.911551 7.010057 6.832777 6.953542 9.853007 8.843327 10.616652 9.817162 10.550806 8.770956 11.266734 11.818353 11.222733 5.608362 6.273127 2.046012 0.000000 7.969667 4.054999 6.878253 5.738601 4.974249 7.627878 8.743106 9.081139 4.913111 4.687520 2.698649 3.497010 2.195407 6.306732 5.986076 3.945595 1.095655 7.290412 7.154066 3.441497 2.168330 7.528297 6.635703 6.302432 5.191953 5.815481 4.624472 7.220175 7.062263 8.627389 9.169768 9.622637 8.212847 8.802593 9.917116 9.502286 2.464403 6.779931 6.234994 5.037320 0.000000 6.871590 4.640379 6.097167 5.219660 4.958340 7.772955 6.184822 7.951344 3.438212 3.952036 5.841318 5.411865 6.212439 2.164810 3.432375 6.332625 7.634813 1.094064 2.184404 7.698230 8.278260 5.707910 6.984776 4.405327 5.962924 4.453973 5.995159 8.381542 7.303365 8.517876 5.716595 7.070444 5.594479 8.607071 8.621622 7.607660 6.729065 2.466334 4.324239 6.166410 8.332954 0.000000 8.711135 5.350876 7.891440 6.678439 6.261405 9.313631 8.104103 9.973638 3.923291 3.455071 6.153230 4.691438 5.936173 3.435809 2.164710 5.069533 7.192588 2.184101 1.093656 6.465405 7.414348 7.735764 8.689370 5.923113 7.122101 6.037763 7.221823 9.860051 8.623457 10.098102 7.857751 8.964102 7.304553 10.549689 10.641467 9.790409 7.216560 4.323262 2.472649 4.518466 8.121220 2.513542 0.000000 10.831375 6.165745 9.817277 8.348382 7.618970 10.605080 11.083090 12.192412 5.950483 4.706385 5.320539 3.441850 3.905730 7.188303 5.082579 2.163395 3.425870 7.405674 6.469907 1.094635 2.183561 10.299360 9.973993 8.370364 7.963633 8.197809 7.809104 10.552225 9.762584 11.537186 11.405487 11.960055 10.250501 12.212785 12.962303 12.499883 5.947314 8.135794 4.508129 2.464699 4.339414 8.464551 6.978301 0.000000 10.155921 5.854999 9.122461 7.820201 7.075914 9.760320 10.736818 11.383367 6.230339 5.423893 4.629779 3.965414 3.445767 7.638119 6.343168 3.453971 2.166514 8.278231 7.709516 2.189253 1.093520 9.741845 9.013386 8.159745 7.268238 7.829307 6.927189 9.462091 9.041298 10.709474 11.167350 11.596137 10.049722 11.191051 12.175131 11.801640 4.796869 8.367258 6.149280 4.335541 2.508729 9.371302 8.470416 2.507449 0.000000 C19H24N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:6,7,8,21,20,19,18,4,17,16,15,14,5,3,11,13,12,10,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s1;s1;s2;s9;s2;s10;s11s12;s9;s10;s12;s13;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5114361 0.1525868 0.1255542 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= 15225 NPrTT= 76758 LenC2= 13093 LenP2D= 41069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.79D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 246 247 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -845.931228334917 -846.015630388025 -0.084402053109 -846.087141182497 -0.071510794472 -845.476583948807 0.610557233691 -846.204683707773 -0.728099758966 -846.243581461056 -0.038897753283 -846.247118452129 -0.003536991073 -846.247328970718 -0.000210518589 -846.247355100736 -0.000026130019 -846.247362725271 -0.000007624534 -846.247269113439 0.000093611831 -846.247269794598 -0.000000681159 -846.247269649621 0.000000144977 -846.247269906468 -0.000000256847 -846.247269926172 -0.000000019704 -846.247269926598 -0.000000000427 -846.247269926786 -0.000000000187 -846.247269926819 -0.000000000033 -846.247269927 18 8.418406712384e+02 -5.105553369938e+03 1.827337367845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864205. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.72D+02 1.66D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.61D+02 1.28D+00. 135 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.70D-01 8.54D-02. 135 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.35D-04 9.10D-04. 69 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.46D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.14D-12 6.72D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.58D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.747 -36.627 266.228 33.518 7.390 124.902 523.180 -94.426 584.003 101.936 24.080 218.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4413S 2017-06-13T08:58:21.000+02:00 -14.38356 -14.33294 -10.21693 -10.20852 -10.20589 -10.19519 -10.19117 -10.19094 -10.18793 -10.17546 -10.15803 -10.15742 -10.15738 -10.13958 -10.13248 -10.12991 -10.12714 -10.12619 -10.12363 -10.12267 -10.12073 -1.18020 -1.16750 -1.02449 -1.00628 -0.99274 -0.94617 -0.93424 -0.92711 -0.92632 -0.92097 -0.90068 -0.88376 -0.85006 -0.82800 -0.80674 -0.80406 -0.78824 -0.75453 -0.73540 -0.73186 -0.72345 -0.71502 -0.71166 -0.70059 -0.68564 -0.66844 -0.66433 -0.65730 -0.63979 -0.63576 -0.63016 -0.62383 -0.61867 -0.61004 -0.60619 -0.60618 -0.60442 -0.60338 -0.60229 -0.59971 -0.59539 -0.58912 -0.58861 -0.57071 -0.54911 -0.54360 -0.54232 -0.53849 -0.52239 -0.51432 -0.48046 -0.47183 -0.44070 -0.42856 -0.33740 -0.28825 -0.26213 -0.23661 -0.23299 -0.21211 -0.20244 -0.18244 -0.17510 -0.17465 -0.17007 -0.15451 -0.14782 -0.13979 -0.13394 -0.12930 -0.11989 -0.11403 -0.10843 -0.10175 -0.09666 -0.09506 -0.09328 -0.09004 -0.08254 -0.07974 -0.07943 -0.07209 -0.06811 -0.06114 -0.05959 -0.05764 -0.05491 -0.04649 -0.03570 -0.03161 -0.02783 -0.01419 -0.00569 -0.00230 0.00342 0.00603 0.00852 0.01980 0.02357 0.03087 0.03583 0.03959 0.04175 0.04796 0.05322 0.05837 0.06329 0.06366 0.06644 0.07459 0.07709 0.08322 0.08535 0.08655 0.09410 0.10060 0.10957 0.11580 0.12126 0.12408 0.12875 0.13441 0.14066 0.14746 0.15009 0.15514 0.16136 0.16662 0.16985 0.17245 0.17741 0.18266 0.18796 0.19710 0.19861 0.20082 0.20204 0.20487 0.20827 0.22020 0.23823 0.24367 0.24507 0.26320 0.27095 0.27555 0.28825 0.30848 0.32729 0.32916 0.33943 0.35800 0.36787 0.38382 0.39283 0.39809 0.40824 0.41704 0.42549 0.43106 0.44992 0.46629 0.48135 0.49475 0.50305 0.54236 0.56881 0.58317 0.58948 0.60839 0.62615 0.63950 0.67537 0.67959 0.68389 0.69928 0.71793 0.73323 0.73994 0.75176 0.75926 0.76635 0.77534 0.78371 0.79371 0.79672 0.80189 0.80970 0.81401 0.82271 0.83664 0.85881 0.88154 0.89526 0.90864 0.91997 0.94054 0.94304 0.95383 0.96677 0.97616 0.99059 1.00866 1.01261 1.02461 1.03664 1.06280 1.08454 1.09798 1.12756 1.18192 1.20142 1.25525 1.30218 1.31027 1.32026 22.04325 22.21381 22.23580 22.27539 22.28674 22.32343 22.32445 22.33539 22.34557 22.35866 22.38179 22.39388 22.42047 22.45030 22.46276 22.48670 22.52944 22.54838 22.57280 31.19127 31.25615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.115609 -0.140101 -0.338861 -0.397834 -0.458549 -0.555582 -0.552735 -0.537203 0.261172 0.257326 -0.367251 0.300884 0.362796 -0.307284 -0.338809 -0.335146 -0.354037 -0.237311 -0.234972 -0.200496 -0.217512 0.278011 0.276914 0.268523 0.258709 0.281623 0.259186 0.274228 0.269114 0.282975 0.273457 0.283459 0.266613 0.274487 0.280381 0.273968 0.282726 0.241650 0.256021 0.257621 0.259943 0.269523 0.278620 0.277997 0.281367 2.00000 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 N N C C C C C C C C C C C C C C C C C C C -0.115609 -0.140101 0.216063 0.129397 0.082260 0.270736 0.270793 0.291633 0.261172 0.257326 -0.084525 0.300884 0.362796 -0.065634 -0.082787 -0.077525 -0.094095 0.032211 0.043647 0.077501 0.063855 2.00000 -4.98726263e+00 -1.00407066e+00 2.12661793e-01 2.80747060e+02 -3.66270771e+01 2.66228447e+02 3.35181568e+01 7.39008227e+00 1.24902108e+02 -13.6706 -7.8558 -2.9028 -0.0006 -0.0005 0.0001 19.3007 27.9130 34.9550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7979 27.5154 34.9160 80.2056 84.8103 94.4445 121.0386 138.2414 174.1674 189.0337 239.5774 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