Gaussian 09 GINC-KIMIK2020 CBGUSER 000258251 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.2435999999998 0 1 AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30417.inp" -scrdir="/scratch/" chk=000258251.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258251 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 16 16 14 14 14 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 11 21 26 6 7 10 8 9 11 17 21 8 27 28 9 29 30 31 32 33 34 13 14 12 15 16 18 35 19 36 17 20 21 37 23 22 38 22 39 24 40 41 25 42 25 43 44 45 46 47 1.2203 1.3616 1.4601 1.5 1.4927 1.4309 1.4857 1.4891 1.3926 1.3932 1.3373 1.5391 1.1158 1.1147 1.5372 1.1153 1.1162 1.1148 1.1154 1.1168 1.1139 1.4139 1.4139 1.5081 1.436 1.3677 1.3952 1.0855 1.393 1.0899 1.4271 1.4268 1.4425 1.0885 1.4314 1.3974 1.0902 1.3984 1.0901 1.3738 1.0917 1.0859 1.3725 1.0909 1.425 1.0891 1.0907 1.0944 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 21 6 6 7 8 8 9 17 3 3 3 8 8 27 3 3 3 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 3 3 13 1 1 4 11 11 15 10 10 18 10 10 19 12 12 17 12 12 21 5 5 15 13 13 22 14 14 22 15 15 24 2 2 5 18 18 19 17 17 25 20 20 25 23 23 24 2 2 2 45 45 46 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 7 10 10 9 11 11 21 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 14 14 4 12 12 15 16 16 18 35 35 19 36 36 17 20 20 21 37 37 15 23 23 22 38 38 22 39 39 24 40 40 5 16 16 19 41 41 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 117.2599 112.5574 115.4894 117.9936 115.9262 124.0123 119.3962 117.2443 112.4102 106.9862 111.5103 108.7866 109.4404 107.5271 112.9994 111.2472 106.3797 109.6248 110.4561 105.8521 110.6063 109.769 109.7272 109.132 110.3367 107.2032 109.8678 109.4819 108.7928 111.0211 111.0428 106.5531 120.2771 120.7074 118.7184 120.5655 123.0028 116.4211 119.7179 119.3844 120.8809 120.0405 121.1977 118.7502 120.3596 120.2001 119.4377 117.8297 123.4365 118.73 116.9956 123.8201 119.1744 121.9193 118.2321 119.8484 120.959 119.3206 119.7204 120.7148 119.4899 119.7953 120.4427 118.8682 120.6857 121.0383 113.8327 125.1253 119.2066 120.4182 120.3749 119.6546 118.2683 122.0763 120.5538 120.7203 118.7245 120.7662 120.5835 118.6498 109.8401 109.8118 101.4343 110.826 112.3228 112.2111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 17 17 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 14 14 3 3 13 13 1 1 4 4 11 11 16 16 11 11 15 15 10 10 35 35 10 10 36 36 12 12 20 20 12 12 17 17 12 12 37 37 5 5 15 15 13 13 38 38 14 14 39 39 15 15 40 40 17 17 42 42 20 20 43 43 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 17 17 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 5 16 45 46 47 8 27 28 8 27 28 9 29 30 9 29 30 13 14 13 14 6 31 32 6 31 32 7 33 34 7 33 34 1 12 1 12 15 23 2 16 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 18 35 18 35 19 36 19 36 15 16 15 16 17 20 17 20 21 37 21 37 22 38 22 38 22 39 22 39 5 23 5 23 24 40 24 40 2 5 2 5 25 42 25 42 19 41 19 41 18 41 18 41 25 43 25 43 24 44 24 44 23 44 23 44 -1.5353 179.1184 61.6354 -60.487 -179.3557 -25.4947 -144.8491 97.8375 -165.0558 75.5898 -41.7236 -33.1065 -156.9214 88.259 105.3582 -18.4568 -133.2764 -27.0377 159.3023 -164.3202 22.0198 -31.6763 -152.1549 90.2798 157.7579 37.2794 -80.2859 -25.0237 -147.1924 96.729 146.0042 23.8356 -92.2431 174.8886 -6.2596 4.6301 -176.518 0.5932 -179.5813 179.8611 -0.87 59.9222 -179.2199 -61.6752 178.2208 -60.9213 56.6234 -64.56 56.2979 173.8426 60.6449 -178.1057 -59.7549 -174.6525 -53.4031 64.9477 -58.3874 62.862 -178.7872 -173.6339 5.1079 0.1509 178.8927 173.5925 -5.8274 -0.1647 -179.5846 91.8724 -86.6476 -86.9488 94.5312 -178.7437 0.5404 -0.2463 179.0378 178.5226 -0.3241 0.0202 -178.8265 -0.2351 179.7597 -179.0075 0.9873 0.2616 -179.8144 179.6859 -0.3901 -0.0606 -179.8834 -179.3793 0.7979 -179.9667 -0.6419 -0.6886 178.6361 179.8902 0.5751 -1.2071 179.4778 179.7364 0.0661 -0.4343 179.8954 0.3255 -179.8466 -179.6693 0.1587 -0.3381 179.8339 179.7381 -0.0899 0.21 179.7644 -179.1024 0.452 -0.0552 -179.7968 179.602 -0.1396 0.1711 179.9176 -179.392 0.3545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 16038 LenP2D= 49576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.58D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00147 0.00465 0.00582 0.00726 0.00805 0.00897 0.01277 0.01622 0.01679 0.01701 0.01735 0.01772 0.01871 0.01886 0.01946 0.01961 0.01995 0.02007 0.02030 0.02064 0.02084 0.02099 0.02107 0.02133 0.02140 0.02148 0.02156 0.02163 0.02169 0.02204 0.02273 0.02537 0.02707 0.03650 0.04248 0.04345 0.05246 0.05418 0.05615 0.05850 0.06125 0.08084 0.08925 0.08993 0.09105 0.09251 0.09508 0.10094 0.10624 0.10782 0.12672 0.15554 0.15944 0.15987 0.15997 0.15999 0.16000 0.16003 0.16005 0.16010 0.16012 0.16072 0.16169 0.16521 0.19572 0.21429 0.21816 0.21960 0.22002 0.22187 0.22518 0.23184 0.23416 0.23834 0.24007 0.24418 0.24909 0.24993 0.25014 0.25579 0.25723 0.26757 0.27368 0.27906 0.29964 0.30106 0.31562 0.31800 0.31877 0.31971 0.32016 0.32035 0.32199 0.32242 0.32471 0.32785 0.32809 0.34205 0.34275 0.34303 0.34532 0.34624 0.34713 0.34733 0.34777 0.34802 0.34861 0.34927 0.34997 0.35256 0.35362 0.36002 0.37578 0.38913 0.39098 0.39273 0.40058 0.40910 0.41259 0.41634 0.42547 0.43626 0.44977 0.45640 0.46078 0.46559 0.47443 0.48425 0.48548 0.50499 0.52110 0.54457 0.58794 0.85234 RFO step: Lambda=-7.82744399D-08. 1 2 3 0.00158912 0.00000180 0.00000000 0.00000142 0.00000111 0.00000111 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 R48 R49 R50 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 A85 A86 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 2.40580 2.62131 2.79275 2.78656 2.78685 2.65560 2.79947 2.80650 2.61910 2.62946 2.52583 2.90895 2.09206 2.10308 2.90791 2.08789 2.10239 2.08105 2.09581 2.08655 2.09344 2.70335 2.70238 2.86564 2.73720 2.62736 2.66368 2.06822 2.66370 2.06822 2.73733 2.70322 2.71621 2.06437 2.70037 2.67197 2.07198 2.67256 2.07191 2.64351 2.07186 2.06870 2.64371 2.06795 2.70026 2.06964 2.07040 2.08499 2.08478 2.07793 2.03303 2.04284 2.11094 2.12928 2.03415 2.18025 2.06548 2.05110 1.93069 1.90983 1.95430 1.88353 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-0.00001 0.00009 0.00014 0.00002 0.00004 -0.00011 -0.00009 0.00003 -0.00014 0.00019 0.00003 0.00015 0.00020 -0.00002 0.00002 -0.00057 -0.00006 -0.00057 -0.00006 -0.00017 -0.00015 -0.00001 0.00001 0.00005 -0.00009 0.00000 -0.00014 -0.00003 0.00011 -0.00005 0.00009 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 2.40573 2.62122 2.79272 2.78640 2.78693 2.65547 2.79951 2.80644 2.61924 2.62946 2.52587 2.90895 2.09205 2.10311 2.90797 2.08799 2.10232 2.08104 2.09580 2.08655 2.09349 2.70336 2.70242 2.86566 2.73719 2.62737 2.66369 2.06820 2.66366 2.06823 2.73730 2.70324 2.71619 2.06438 2.70039 2.67195 2.07198 2.67256 2.07191 2.64348 2.07185 2.06868 2.64368 2.06794 2.70026 2.06964 2.07039 2.08498 2.08478 2.07792 2.03303 2.04283 2.11110 2.12919 2.03400 2.18029 2.06550 2.05107 1.93065 1.90979 1.95451 1.88340 1.91089 1.87236 1.93931 1.90581 1.95425 1.87364 1.91691 1.87084 1.92778 1.91503 1.92439 1.90711 1.90758 1.88127 1.93757 1.88993 1.91385 1.93390 1.91745 1.86968 2.10831 2.11805 2.05683 2.12752 2.10485 2.05081 2.11554 2.08406 2.08097 2.10676 2.10072 2.07529 2.10636 2.10191 2.07445 2.05126 2.15343 2.07846 2.07013 2.13187 2.08109 2.13674 2.06621 2.08023 2.11324 2.07674 2.09314 2.11372 2.07634 2.09303 2.10514 2.08004 2.09784 2.09798 2.00913 2.17607 2.06942 2.10703 2.10674 2.10292 2.05416 2.12609 2.09760 2.09609 2.08947 2.10195 2.09340 2.08781 1.92981 1.92832 1.82134 1.89934 1.94243 1.94214 -0.01749 3.12812 1.06055 -1.04322 -3.13238 -0.40919 -2.48187 1.72760 2.72040 0.64773 -1.42600 -0.57164 -2.63508 1.57903 2.58209 0.51865 -1.55043 0.24423 -2.89518 -2.90997 0.23381 -0.60992 -2.71342 1.50027 2.62205 0.51854 -1.55095 -0.36668 -2.49332 1.75529 2.69073 0.56409 -1.47048 3.05669 -0.08232 0.00696 -3.13205 0.00715 -3.13253 3.13788 -0.00814 1.02603 3.13427 -1.09414 3.11465 -1.06029 0.99448 -1.13604 0.97220 3.02697 0.98606 3.08683 -1.13381 3.06884 -1.11358 0.94897 -1.18589 0.91488 2.97743 -3.14042 0.03260 -0.00095 -3.11111 -3.13495 0.03992 0.00877 -3.09955 1.76783 -1.29543 -1.37631 1.84362 -3.07862 0.05291 -0.01523 3.11631 3.07949 -0.04747 0.01467 -3.11229 -0.00621 -3.13578 3.10440 -0.02517 -0.00968 -3.13711 3.09916 -0.02827 0.00430 -3.13922 -3.12768 0.01198 -3.14107 -0.01880 -0.00968 3.11258 3.13450 -0.00288 -0.02130 3.12451 3.13445 -0.00188 -0.00530 3.14156 0.00548 -3.13798 3.13493 -0.00853 0.00244 -3.13728 3.12973 -0.00999 0.00056 3.13353 -3.12151 0.01146 -0.00390 -3.13831 3.13221 -0.00220 0.00638 3.14081 -3.12662 0.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.009071 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614830e-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 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 11 21 26 6 7 10 8 9 11 17 21 8 27 28 9 29 30 31 32 33 34 13 14 12 15 16 18 35 19 36 17 20 21 37 23 22 38 22 39 24 40 41 25 42 25 43 44 45 46 47 1.2731 1.3871 1.4779 1.4746 1.4747 1.4053 1.4814 1.4851 1.386 1.3915 1.3366 1.5393 1.1071 1.1129 1.5388 1.1049 1.1125 1.1012 1.1091 1.1042 1.1078 1.4306 1.43 1.5164 1.4485 1.3903 1.4096 1.0945 1.4096 1.0945 1.4485 1.4305 1.4374 1.0924 1.429 1.4139 1.0964 1.4143 1.0964 1.3989 1.0964 1.0947 1.399 1.0943 1.4289 1.0952 1.0956 1.1033 1.1032 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 21 6 6 7 8 8 9 17 3 3 3 8 8 27 3 3 3 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 3 3 13 1 1 4 11 11 15 10 10 18 10 10 19 12 12 17 12 12 21 5 5 15 13 13 22 14 14 22 15 15 24 2 2 5 18 18 19 17 17 25 20 20 25 23 23 24 2 2 2 45 45 46 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 7 10 10 9 11 11 21 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 14 14 4 12 12 15 16 16 18 35 35 19 36 36 17 20 20 21 37 37 15 23 23 22 38 38 22 39 39 24 40 40 5 16 16 19 41 41 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 116.484 117.0464 120.9481 121.999 116.548 124.9194 118.3433 117.5195 110.6202 109.4254 111.9729 107.9182 109.4866 107.2789 111.106 109.1918 111.9808 107.3572 109.8298 107.1877 110.452 109.714 110.2616 109.2702 109.3084 107.7845 110.9991 108.2901 109.654 110.8113 109.8658 107.1271 120.7802 121.3693 117.8504 121.9001 120.5982 117.5015 121.1864 119.431 119.233 120.708 120.357 118.9108 120.6836 120.4308 118.859 117.5284 123.3805 119.0888 118.6066 122.1514 119.2368 122.4239 118.3884 119.1877 121.0778 118.9899 119.9288 121.1062 118.9649 119.924 120.615 119.1806 120.1951 120.2049 115.1129 124.6818 118.5711 120.7212 120.7076 120.4878 117.6987 121.8128 120.1825 120.0961 119.7195 120.4344 119.9403 119.624 110.5698 110.4859 104.3572 108.8237 111.2915 111.2757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 21 21 21 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 17 17 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 14 14 3 3 13 13 1 1 4 4 11 11 16 16 11 11 15 15 10 10 35 35 10 10 36 36 12 12 20 20 12 12 17 17 12 12 37 37 5 5 15 15 13 13 38 38 14 14 39 39 15 15 40 40 17 17 42 42 20 20 43 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 17 17 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 5 16 45 46 47 8 27 28 8 27 28 9 29 30 9 29 30 13 14 13 14 6 31 32 6 31 32 7 33 34 7 33 34 1 12 1 12 15 23 2 16 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 18 35 18 35 19 36 19 36 15 16 15 16 17 20 17 20 21 37 21 37 22 38 22 38 22 39 22 39 5 23 5 23 24 40 24 40 2 5 2 5 25 42 25 42 19 41 19 41 18 41 18 41 25 43 25 43 24 44 24 44 23 44 23 -0.994 179.2084 60.7783 -59.759 -179.4597 -23.2915 -142.059 99.1309 155.8026 37.0351 -81.775 -32.9054 -151.1315 90.3192 148.0107 29.7847 -88.7646 14.1122 -165.7775 -166.8392 13.2711 -35.0399 -155.5564 85.8802 150.0619 29.5454 -89.018 -20.9107 -142.76 100.6632 154.3371 32.4878 -84.089 175.2265 -4.6323 0.4123 -179.4466 0.3986 -179.5013 179.767 -0.4558 58.7483 179.5299 -62.7379 178.4264 -60.7921 56.9402 -65.1153 55.6663 173.3985 56.5141 176.8795 -64.9358 175.8432 -63.7914 54.3933 -67.9363 52.4292 170.6139 -179.9504 1.8589 -0.057 -178.2476 -179.6028 2.296 0.5044 -177.5968 101.1334 -74.3859 -79.0058 105.4749 -176.3852 3.0485 -0.8572 178.5765 176.4314 -2.7298 0.8238 -178.3374 -0.3527 -179.6661 177.8638 -1.4496 -0.5557 -179.7452 177.5748 -1.6146 0.2449 -179.856 -179.2139 0.6851 -179.9788 -1.0888 -0.5535 178.3365 179.626 -0.1613 -1.1878 179.0248 179.6006 -0.0992 -0.3026 179.9977 0.3112 -179.7877 179.6183 -0.4806 0.1415 -179.7596 179.3233 -0.5778 0.032 179.5387 -178.8468 0.6599 -0.2232 -179.8118 179.464 -0.1247 0.365 179.9549 -179.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.2435999999998 AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488383 0.000000 5.069259 7.756335 0.000000 2.270918 5.573916 2.976753 0.000000 5.100972 2.349409 7.491862 5.130298 0.000000 4.734766 6.895177 1.499956 2.487128 6.322257 0.000000 4.143895 7.440926 1.492703 2.477145 7.400027 2.489141 0.000000 3.645297 5.420346 2.525691 1.485684 4.966606 1.539147 2.730584 0.000000 2.756817 6.893811 2.526670 1.489136 6.593948 2.785541 1.537159 2.521775 0.000000 6.162075 9.149960 1.430851 4.189210 8.746483 2.478794 2.506093 3.814128 3.491433 0.000000 1.220317 4.833373 4.364987 1.392643 4.343449 3.789806 3.705983 2.541932 2.488543 5.564907 0.000000 2.401756 3.591963 5.244948 2.466366 2.835505 4.340682 4.859101 2.900618 3.849079 6.506160 1.508117 0.000000 7.095296 9.718232 2.467075 5.025946 9.093342 2.856352 3.797047 4.385583 4.597139 1.413901 6.380816 7.127513 0.000000 6.700006 10.143588 2.472375 5.010567 9.870617 3.771109 2.895981 4.932017 3.952990 1.413901 6.320056 7.447184 2.432983 0.000000 3.317773 4.119072 5.896559 3.317992 2.465796 4.743934 5.766553 3.531094 4.694855 7.012334 2.546338 1.436038 7.397597 8.063337 0.000000 3.226865 2.349849 5.853702 3.323292 2.467541 5.045631 5.411799 3.510478 4.647295 7.220524 2.483781 1.367701 7.893922 8.148035 2.439046 0.000000 4.592979 3.598864 7.005372 4.593847 1.393169 5.753579 6.983481 4.533905 6.030680 8.144722 3.838698 2.452038 8.415664 9.277759 1.427147 2.805667 0.000000 8.309894 11.112291 3.739286 6.332356 10.444544 4.244656 4.934540 5.772255 5.757214 2.433257 7.674519 8.473753 1.395189 2.791924 8.692970 9.276195 9.717809 0.000000 7.977380 11.481691 3.743273 6.319820 11.120974 4.901779 4.286371 6.193586 5.261666 2.435295 7.623850 8.741167 2.797626 1.393038 9.260463 9.490479 10.465982 2.411535 0.000000 3.551005 5.544942 5.876006 3.516247 3.747342 4.712937 5.846341 3.859704 4.655211 6.770993 2.972242 2.521083 7.039539 7.790128 1.426781 3.760471 2.455607 8.225161 8.870009 0.000000 4.526071 1.361559 6.974215 4.595473 1.337262 5.994702 6.709947 4.515934 5.997083 8.321526 3.793013 2.396336 8.840605 9.354295 2.760035 1.442481 2.331293 10.225691 10.667977 4.184810 0.000000 8.710859 11.933265 4.248630 6.897998 11.391221 5.103852 5.144254 6.558334 6.046562 2.821990 8.232042 9.207408 2.430067 2.426141 9.551342 10.006067 10.674391 1.397415 1.398428 9.073590 11.071988 0.000000 5.713399 4.773071 7.921000 5.686267 2.424163 6.565621 8.051067 5.554109 7.072257 8.927821 5.019737 3.768751 9.016155 10.112170 2.473695 4.237076 1.431416 10.239813 11.207876 2.825469 3.632944 11.275783 0.000000 4.870770 6.321999 6.910663 4.815324 4.202393 5.647101 7.049255 4.979640 5.905234 7.671424 4.345978 3.764286 7.732153 8.742622 2.430921 4.869582 2.809702 8.825704 9.715190 1.373816 4.980397 9.761463 2.432133 0.000000 5.815206 5.993970 7.871366 5.765400 3.677929 6.511750 8.069571 5.728671 7.010571 8.711990 5.208214 4.255931 8.704210 9.867583 2.821144 5.061227 2.424173 9.829821 10.864071 2.430736 4.754961 10.856201 1.372462 1.425027 0.000000 6.821402 1.460052 9.006989 6.898671 2.724256 8.042157 8.805674 6.627002 8.269549 10.373847 6.159652 4.804345 10.828507 11.435955 5.013303 3.698496 4.117272 12.212425 12.748201 6.392117 2.409702 13.115111 4.964669 6.926287 6.306686 0.000000 5.698644 7.064757 2.114899 3.442295 6.524938 1.115812 3.346287 2.172594 3.861172 2.843024 4.660083 4.950862 2.814132 4.222955 5.254981 5.496611 6.055187 4.160290 5.209242 5.316005 6.257306 5.196596 6.786395 6.109796 6.802601 8.093906 0.000000 4.817382 7.420127 2.172229 2.775348 6.513890 1.114705 3.085857 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AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.430253 0.000000 5.051328 8.130349 0.000000 2.325192 5.748877 2.912213 0.000000 5.109456 2.361398 7.584365 5.209436 0.000000 4.764284 7.260429 1.474584 2.481500 6.426640 0.000000 4.213732 7.817157 1.474738 2.492280 7.563827 2.515334 0.000000 3.702612 5.763593 2.478463 1.481416 5.114156 1.539349 2.747017 0.000000 2.773058 7.055492 2.485379 1.485138 6.656151 2.811842 1.538802 2.523270 0.000000 6.416747 9.416087 1.405283 4.315419 8.855576 2.506099 2.519136 3.768307 3.751758 0.000000 1.273096 4.893356 4.296465 1.385969 4.380722 3.758138 3.737852 2.542853 2.465962 5.698251 0.000000 2.426047 3.657750 5.214942 2.482239 2.866174 4.329047 4.930934 2.938924 3.850342 6.591445 1.516431 0.000000 7.354464 10.056096 2.465535 5.175210 9.244262 2.912057 3.819394 4.394849 4.838803 1.430553 6.528414 7.236856 0.000000 7.134152 10.297503 2.472255 5.223461 9.972716 3.813189 2.945194 4.868221 4.384201 1.430039 6.573189 7.598954 2.450081 0.000000 3.428562 4.171422 5.726853 3.303540 2.489133 4.581112 5.744378 3.461862 4.671715 7.020695 2.583098 1.448462 7.408975 8.194049 0.000000 3.172040 2.383800 6.057725 3.440260 2.457417 5.256269 5.667116 3.741281 4.744744 7.417399 2.510893 1.390338 8.135921 8.321178 2.449093 0.000000 4.672085 3.617597 6.933528 4.627575 1.391451 5.692514 7.033527 4.555803 6.051035 8.182244 3.884293 2.477047 8.468716 9.387195 1.448533 2.797914 0.000000 8.707562 11.391981 3.753241 6.556164 10.604310 4.316195 4.979464 5.781442 6.112504 2.468358 7.918423 8.643082 1.409559 2.818915 8.801816 9.518224 9.833042 0.000000 8.522292 11.606685 3.757327 6.593598 11.241895 4.964614 4.349564 6.147357 5.760275 2.467619 7.954545 8.946578 2.818153 1.409568 9.467257 9.677282 10.629222 2.431476 0.000000 3.756481 5.600366 5.492001 3.440599 3.772361 4.320996 5.676895 3.630741 4.576823 6.685917 3.023226 2.534627 6.918431 7.933242 1.430483 3.780311 2.481792 8.275764 9.133728 0.000000 4.483247 1.387136 7.186074 4.709318 1.336609 6.213975 6.962084 4.751184 6.092694 8.499407 3.825784 2.431602 9.073405 9.483056 2.785968 1.437358 2.332666 10.441131 10.798275 4.213924 0.000000 9.243012 12.124930 4.275310 7.183412 11.545906 5.186747 5.212440 6.550400 6.518706 2.870042 8.564309 9.427645 2.458398 2.459023 9.755535 10.232562 10.847900 1.413947 1.414260 9.303858 11.249900 0.000000 5.821663 4.783840 7.746970 5.691406 2.422561 6.400341 8.028140 5.504964 7.065016 8.899191 5.063334 3.786090 8.983713 10.194300 2.481750 4.226872 1.428972 10.295043 11.359500 2.840892 3.632271 11.423647 0.000000 5.100785 6.385684 6.487540 4.766049 4.238616 5.219122 6.864053 4.758927 5.845002 7.548486 4.421752 3.803570 7.548157 8.873104 2.457914 4.905839 2.847813 8.829315 9.976120 1.398888 5.023111 9.975668 2.454430 0.000000 5.996647 6.040725 7.554058 5.747189 3.707436 6.198017 7.955376 5.588068 6.979293 8.618697 5.275855 4.293062 8.569912 9.964700 2.845786 5.083995 2.455131 9.836693 11.063703 2.451246 4.787257 11.025022 1.398993 1.428918 0.000000 6.779977 1.477859 9.374419 7.068521 2.723872 8.393563 9.177717 6.955669 8.430782 10.623105 6.223338 4.867449 11.149109 11.565055 5.051976 3.733875 4.115158 12.464922 12.838486 6.428637 2.436511 13.270435 4.946400 6.960971 6.320857 0.000000 5.721756 7.500209 2.117984 3.421668 6.650015 1.107070 3.360822 2.154950 3.871205 2.667438 4.622182 4.936918 2.673542 3.997199 5.066464 5.733253 5.977009 3.976983 4.959602 4.870260 6.517582 4.971118 6.581144 5.596629 6.413455 8.521709 0.000000 4.814143 7.656472 2.154302 2.774550 6.516618 1.112902 3.127656 2.179704 3.070736 2.998854 3.888797 4.449248 3.110669 4.361338 4.419189 5.576878 5.578285 4.480701 5.416409 3.820938 6.482344 5.485189 6.102873 4.562264 5.672231 8.737608 1.787752 0.000000 4.814359 8.816272 2.113487 3.422575 8.586754 3.392070 1.104862 3.821564 2.145470 2.649604 4.566219 5.876443 4.001900 2.628592 6.682602 6.636198 8.019925 4.959746 3.942328 6.505431 7.971513 4.955088 8.989016 7.663630 8.834722 10.202551 4.206010 3.836660 0.000000 4.425507 7.449631 2.154251 2.814649 7.515967 3.060453 1.112535 2.940466 2.183378 3.062542 3.929010 5.004746 4.400804 3.249946 5.999846 5.477444 7.184582 5.489921 4.627197 6.183269 6.764156 5.602582 8.292842 7.430189 8.398061 8.828119 3.709413 3.899584 1.784634 0.000000 3.964030 5.244761 3.423620 2.123193 4.267706 2.168234 3.828145 1.101242 3.417763 4.617483 2.705366 2.537760 4.995276 5.823087 2.689584 3.378623 3.626788 6.372858 7.036920 2.931743 4.130396 7.290606 4.486826 3.938169 4.613143 6.299276 2.480790 2.474334 4.883292 4.029330 0.000000 4.175591 5.532747 2.749415 2.136010 5.298772 2.174532 2.874872 1.109053 3.007674 3.919354 3.066421 3.348993 4.662166 4.830869 4.102886 3.757938 5.016262 5.965408 6.099734 4.545808 4.741867 6.601143 6.074540 5.678144 6.353540 6.745765 2.459615 3.092582 3.972570 2.642793 1.785726 0.000000 2.419308 7.030306 3.443260 2.110462 6.900012 3.872375 2.189613 3.359505 1.104157 4.632224 2.574489 4.055572 5.823850 5.028534 5.077460 4.766826 6.429636 7.040675 6.401682 5.142019 6.186313 7.306117 7.545539 6.472394 7.563741 8.462190 4.898971 4.164591 2.515307 2.484448 4.206609 3.653853 0.000000 3.086672 7.762963 2.783565 2.130627 7.089539 3.054325 2.180298 3.115426 1.107801 3.882657 2.939919 4.306844 4.800099 4.581470 4.863958 5.394833 6.299699 6.034879 5.860409 4.447590 6.686903 6.503926 7.154824 5.593314 6.860480 9.091114 4.156479 2.921839 2.440822 3.096557 3.854707 3.838828 1.779558 0.000000 7.175245 9.646389 2.715804 4.984580 8.623798 2.577701 4.168445 4.085923 4.909190 2.197010 6.261045 6.804197 1.094454 3.450997 6.783600 7.766622 7.770589 2.162477 3.911997 6.208593 8.594723 3.438655 8.159169 6.700276 7.677461 10.658599 2.196776 2.532173 4.540184 4.809336 4.470323 4.511751 5.974600 4.800310 0.000000 6.780217 10.069250 2.728292 5.077780 9.954957 4.174798 2.621607 4.941907 4.094917 2.197340 6.349546 7.472616 3.451416 1.094457 8.239056 8.097657 9.462833 3.912586 2.161924 8.099212 9.335257 3.438759 10.389556 9.160526 10.254916 11.398758 4.521337 4.814520 2.122558 2.709479 5.986715 4.794383 4.524101 4.434993 4.373042 0.000000 3.186176 2.577566 6.121470 3.596200 3.416564 5.551824 5.523159 4.022360 4.696200 7.467951 2.746005 2.177830 8.338009 8.210256 3.459411 1.092420 3.887910 9.690071 9.582928 4.701991 2.189340 10.268619 5.316511 5.909791 6.164472 4.051101 6.065898 6.018257 6.437937 5.159270 3.929602 3.815676 4.522493 5.490082 8.105242 7.854502 0.000000 9.467756 11.962673 4.628134 7.297572 11.026238 4.941935 5.940653 6.433477 6.971714 3.453789 8.626556 9.241864 2.164977 3.915302 9.250949 10.149700 10.202541 1.096446 3.429525 8.644929 10.978819 2.179086 10.527977 9.039916 9.990977 12.956004 4.468660 4.966967 5.976533 6.480130 6.883455 6.674631 7.949782 6.826129 2.470187 5.009014 10.408191 0.000000 9.164103 12.321106 4.634151 7.358127 12.099036 5.929689 4.980690 7.011294 6.416552 3.452892 8.686546 9.743295 3.914483 2.164678 10.358108 10.412357 11.539430 3.429388 1.096405 10.072160 11.576027 2.179283 12.328306 10.967414 12.068156 13.586701 5.967825 6.421244 4.424666 5.136352 7.953104 6.883650 6.920991 6.554442 5.008394 2.468921 10.226429 4.342675 0.000000 3.278426 6.241590 4.807730 2.876654 4.666526 3.812081 4.921525 3.316972 3.759878 5.992563 2.663009 2.773549 6.304386 7.187247 2.185789 4.151165 3.473606 7.656353 8.390950 1.096379 4.882487 8.615371 3.937111 2.168336 3.447637 7.221735 4.546014 3.209767 5.647695 5.557988 2.926522 4.341794 4.359888 3.465654 5.681039 7.332785 4.904556 8.088882 9.302823 0.000000 10.327291 13.176331 5.370015 8.277703 12.593180 6.253770 6.281006 7.628861 7.594152 3.964749 9.658103 10.514354 3.451031 3.451436 10.817247 11.313710 11.889910 2.186117 2.186255 10.337792 12.313558 1.094707 12.426316 10.958102 11.996868 14.303076 5.980545 6.517227 5.964710 6.642554 8.344901 7.660232 8.360176 7.551374 4.339973 4.339619 11.346086 2.520261 2.520256 9.652916 0.000000 6.755753 4.864373 8.703635 6.670294 2.611692 7.336392 9.001979 6.411876 8.077647 9.836224 6.012477 4.641830 9.884280 11.132857 3.461147 4.831701 2.166379 11.171579 12.282848 3.934942 3.942634 12.318934 1.094310 3.458633 2.183745 4.692628 7.426162 7.091473 9.989816 9.200712 5.367801 6.878900 8.532667 8.216744 9.041120 11.332533 5.889238 11.365411 13.254518 5.031105 13.307237 0.000000 5.660630 7.468115 6.658979 5.261275 5.333477 5.455617 7.124873 5.277838 6.141907 7.598912 5.068668 4.696578 7.476584 8.931212 3.451158 5.890335 3.942908 8.682756 9.951590 2.166308 6.098345 9.859632 3.440823 1.095208 2.189283 8.055224 5.843929 4.619428 7.820543 7.820259 4.567532 6.282242 6.826737 5.704769 6.595217 9.295113 6.852132 8.817614 10.956966 2.499525 10.798541 4.360617 0.000000 7.039664 6.946069 8.404728 6.768806 4.585882 7.027019 8.898576 6.551157 7.956307 9.387033 6.345895 5.388654 9.208204 10.764404 3.941342 6.151302 3.448047 10.410189 11.798407 3.438281 5.756009 11.656708 2.165066 2.188575 1.095606 7.067346 7.165817 6.425096 9.752986 9.384850 5.566608 7.329844 8.576408 7.765204 8.254424 11.122962 7.237100 10.463378 12.828582 4.345955 12.587347 2.522744 2.513448 0.000000 7.219184 2.132414 9.273522 7.184819 2.697838 8.199530 9.247316 6.852260 8.604631 10.453247 6.494641 5.076948 10.856179 11.455870 5.075823 4.088196 4.013069 12.133696 12.672416 6.387009 2.743552 13.001374 4.669913 6.792125 6.046217 1.103329 8.193661 8.541079 10.312178 8.920997 6.101106 6.635286 8.769977 9.249704 10.309250 11.382479 4.539821 12.550966 13.462410 7.244219 14.006419 4.310774 7.873777 6.719581 0.000000 6.902855 2.131281 9.895744 7.432985 2.696182 8.867221 9.685370 7.442658 8.797461 11.182720 6.456202 5.063972 11.684124 12.173826 5.061454 4.074129 4.004034 13.029075 13.469050 6.365852 2.734982 13.881333 4.662144 6.771600 6.032539 1.103217 9.061939 9.090105 10.688628 9.430535 6.729770 7.375950 8.809523 9.358624 11.140289 12.021359 4.517733 13.497587 14.243896 7.214823 14.927717 4.308888 7.848256 6.706499 1.794410 0.000000 7.427490 2.049167 10.029970 7.772139 3.794284 9.141323 9.753428 7.678668 9.071194 11.262911 6.941130 5.687187 11.854800 12.119251 6.035008 4.432748 5.183609 13.148771 13.389284 7.436961 3.306659 13.883576 6.045942 8.031087 7.418932 1.099595 9.258037 9.570576 10.758599 9.299283 7.114183 7.347250 9.019806 9.805061 11.429067 11.886921 4.509968 13.677984 14.082549 8.177177 14.907617 5.772347 9.126049 8.164994 1.818656 1.818393 0.000000 0.3933395 0.0882894 0.0825511 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 15934 LenP2D= 49147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 287 287 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1125.65265021401 -1125.76007894410 -0.107428730088 -1125.81486053109 -0.054781586989 -1125.14196227278 0.672898258307 -1125.99479084156 -0.852828568780 -1126.02899793663 -0.034207095073 -1126.04186578393 -0.012867847296 -1126.04284514926 -0.000979365327 -1126.04296501094 -0.000119861686 -1126.04298225548 -0.000017244538 -1126.04294445109 0.000037804390 -1126.04295261156 -0.000008160466 -1126.04294836374 0.000004247812 -1126.04295325570 -0.000004891952 -1126.04295346212 -0.000000206421 -1126.04295346552 -0.000000003408 -1126.04295346559 -0.000000000066 -1126.04295346563 -0.000000000043 -1126.04295346568 -0.000000000047 -1126.04295347 19 1.121238115412e+03 -6.985025562276e+03 2.556003183595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81448235e-01 8.59543536e-02 1.06488427e+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 43 44 45 46 47 8 8 7 7 7 6 6 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 0.011332807 0.000119781 -0.072370388 -0.000817026 -0.010694000 -0.001681650 0.001931372 0.017272781 -0.013287277 -0.002401880 -0.002650518 0.007225195 0.000676944 -0.002044715 -0.000203453 -0.003709139 -0.006238099 0.010415960 -0.001837855 -0.013985966 0.002947297 0.003254708 -0.002379970 0.002353889 0.002804141 0.002591702 -0.006569954 0.013714009 -0.015342298 0.002070592 -0.016277863 0.001937794 0.058132844 -0.014235288 0.007917302 -0.006044724 0.004273790 0.001651529 0.002385660 0.001357299 -0.003638161 -0.003966195 -0.002378114 0.003912064 -0.002701507 0.014173454 -0.005851076 0.008214771 0.011454647 -0.003724752 0.008243187 -0.001794851 0.007016432 0.006903044 -0.007174795 -0.001374086 -0.007263708 -0.009320037 -0.013917259 -0.007103531 -0.009259613 0.008461599 -0.005551354 -0.010259823 0.004308337 0.001718016 0.006744686 -0.018429018 0.003217127 0.004657724 0.015998320 0.004640636 -0.006060464 0.018428617 -0.002751176 -0.001188304 -0.007558737 -0.001622209 0.004463388 0.002455039 -0.004690792 -0.000667607 -0.001550571 -0.000689528 0.011205399 0.003032446 0.006232905 0.001298894 0.004360966 -0.006102209 -0.006153660 -0.003242511 -0.003401665 -0.001259159 0.003725359 0.000872836 0.000981564 0.002524962 0.007852746 -0.001751152 -0.003713200 0.000101879 0.004038193 0.000907554 0.003064699 -0.004366004 -0.000774824 -0.000584408 -0.001277953 -0.001862112 -0.000616831 -0.000458883 0.002539063 0.003210423 -0.002703835 -0.001079064 -0.002942378 -0.002301137 0.000464221 -0.001780925 -0.005771503 0.002267148 0.000835664 0.001677274 -0.001212730 0.001102566 -0.002366628 0.003284731 -0.001558703 0.001923104 0.002630556 0.001570714 0.002238917 0.002384581 0.005410640 0.005290613 0.002746576 0.000497276 0.006299645 -0.001675797 0.004263999 0.072370388 0.010036874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.06012390245 -1126.06015356564 -0.000029663185 -1126.06015470776 -0.000001142124 -1126.06003943084 0.000115276925 -1126.06004554576 -0.000006114918 -1126.06004170999 0.000003835769 -1126.06004661406 -0.000004904069 -1126.06004673093 -0.000000116879 -1126.06004673231 -0.000000001373 -1126.06004673268 -0.000000000369 -1126.06004673270 -0.000000000022 -1126.06004673275 -0.000000000049 -1126.06004673 12 1.120499964240e+03 -6.947654763037e+03 2.537684734748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801773 -18.740991 -14.046954 -14.024449 -14.002139 -10.008976 -10.000572 -9.956445 -9.953773 -9.951210 -9.949972 -9.947168 -9.947049 -9.945234 -9.943743 -9.933136 -9.925693 -9.919243 -9.918849 -9.917290 -9.912467 -9.901752 -9.901737 -9.898142 -9.897978 -9.892076 -0.985210 -0.955306 -0.889913 -0.870442 -0.854859 -0.781446 -0.764594 -0.754244 -0.725568 -0.699465 -0.694690 -0.682415 -0.671156 -0.651533 -0.642845 -0.625114 -0.597108 -0.577714 -0.565767 -0.553531 -0.539867 -0.534412 -0.498929 -0.497518 -0.488205 -0.478540 -0.475752 -0.470046 -0.450074 -0.434800 -0.427893 -0.418165 -0.416833 -0.414058 -0.400291 -0.399723 -0.394954 -0.392513 -0.390705 -0.382265 -0.379592 -0.377752 -0.371960 -0.364013 -0.359876 -0.353109 -0.343858 -0.340351 -0.332610 -0.326920 -0.322667 -0.322091 -0.316583 -0.311459 -0.296761 -0.294537 -0.283639 -0.271514 -0.251636 -0.228139 -0.224875 -0.220898 -0.216280 -0.210065 -0.204865 -0.166963 -0.089234 -0.052744 -0.039690 -0.033391 -0.023966 -0.017140 0.033958 0.047292 0.051452 0.068746 0.080865 0.088347 0.089666 0.095506 0.097565 0.103773 0.105484 0.110173 0.112745 0.120994 0.124580 0.127030 0.129831 0.134184 0.138234 0.141000 0.143917 0.146381 0.155007 0.160197 0.163386 0.166306 0.171820 0.177060 0.178684 0.183535 0.187343 0.195536 0.203828 0.207989 0.213120 0.215004 0.222065 0.226149 0.229852 0.232032 0.235869 0.241683 0.248874 0.251691 0.260558 0.263902 0.269357 0.274199 0.275884 0.282266 0.284531 0.290863 0.292656 0.304402 0.306468 0.311902 0.319424 0.322142 0.324923 0.331783 0.337365 0.341049 0.345693 0.347179 0.349424 0.354772 0.360656 0.368363 0.374376 0.375553 0.377187 0.381044 0.385741 0.394674 0.397249 0.400399 0.403198 0.406650 0.413787 0.417730 0.422717 0.424857 0.430072 0.432050 0.441016 0.445304 0.453334 0.456657 0.462487 0.474789 0.486050 0.496115 0.498981 0.501975 0.505816 0.510747 0.523188 0.530871 0.544043 0.551033 0.559584 0.574626 0.592064 0.600751 0.608224 0.620562 0.624478 0.628882 0.635051 0.649746 0.652409 0.659123 0.664844 0.674777 0.676838 0.690297 0.709368 0.722265 0.739979 0.750143 0.774608 0.788436 0.792892 0.809551 0.818273 0.822435 0.838111 0.844879 0.849888 0.885720 0.898112 0.902147 0.906434 0.923747 0.928132 0.945997 0.950508 0.954705 0.961938 0.985330 0.989000 0.995537 0.998621 1.008786 1.021576 1.026808 1.032355 1.054393 1.058465 1.071751 1.085287 1.095740 1.103593 1.127056 1.129003 1.134377 1.146215 1.157560 1.173567 1.187400 1.202790 1.223318 1.237073 1.239875 1.276918 1.300977 1.315628 1.316203 1.342789 1.361623 1.398013 1.465887 1.491539 1.494843 1.542843 1.626019 1.700590 1.779674 22.285778 22.297449 22.460826 22.483207 22.515743 22.522779 22.554678 22.561273 22.562904 22.566819 22.573761 22.601116 22.612337 22.639846 22.642563 22.678074 22.688509 22.690955 22.750818 22.776123 22.779381 31.490761 31.556471 31.560933 41.547181 41.561548 29.116118 29.117559 22.046157 22.046805 22.045051 15.955480 15.955791 15.957254 15.953922 15.957851 15.957948 15.957431 15.957497 15.958386 15.952792 15.952633 15.952950 15.953897 15.955807 15.955616 15.954101 15.955954 15.956058 15.954941 15.955173 15.956210 2.488610 2.379729 1.850767 1.923120 2.054730 1.614938 1.532119 1.630199 1.489808 1.669281 1.693753 1.663149 1.581301 1.702292 1.709459 1.485727 1.651400 1.628315 1.673250 1.547702 1.466562 1.420415 1.419453 1.304291 1.482694 1.332587 1.202602 1.220456 1.470208 1.385700 1.343443 1.309793 1.455930 1.460628 1.255745 1.099549 1.403746 1.339433 1.323098 1.276694 1.275649 1.377662 1.186790 1.435926 1.405248 1.174869 1.790509 1.530550 1.503000 1.180538 1.328116 1.360037 1.384908 1.423765 2.177775 1.394178 1.292854 1.523142 1.266565 1.661489 1.640153 1.132609 1.959365 1.880063 2.048632 1.533531 1.607429 1.572633 2.000633 1.354661 1.734493 1.553819 1.753313 1.932087 1.398330 1.595236 1.299929 1.426956 1.316933 1.330141 1.246144 1.545111 1.313717 1.476409 1.200216 1.545417 1.495262 1.209988 1.642745 1.316218 1.272119 1.194621 1.189318 1.373401 1.521983 1.361256 1.838111 1.562422 1.818340 1.091433 1.394164 1.497811 1.568278 1.400267 1.133590 1.322779 1.256384 1.471907 1.617669 1.513173 1.433294 1.351466 1.586092 1.365553 1.402918 1.377792 1.495873 1.652140 1.433677 1.582220 1.644038 1.661372 1.513865 2.046487 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0.000000787 -0.000002696 -0.000007086 -0.000000380 0.000001322 -0.000011821 0.000002456 -0.000003936 326.2435999999998 AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258251 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27338.inp" -scrdir="/scratch/" chk=000258251-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 000258251 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 16 16 14 14 14 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000052 0.064785 0.025246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.4100213936 302 708 302 92 92 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 47 47 47 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 0 0 326.2435999999998 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4.893356 4.296465 1.385969 4.380721 3.758138 3.737853 2.542853 2.465962 5.698251 0.000000 2.426047 3.657749 5.214942 2.482239 2.866174 4.329048 4.930934 2.938924 3.850343 6.591445 1.516431 0.000000 7.354465 10.056096 2.465535 5.175211 9.244262 2.912057 3.819395 4.394850 4.838804 1.430554 6.528415 7.236856 0.000000 7.134152 10.297502 2.472256 5.223461 9.972716 3.813189 2.945193 4.868221 4.384200 1.430039 6.573189 7.598954 2.450081 0.000000 3.428562 4.171421 5.726852 3.303540 2.489133 4.581112 5.744378 3.461862 4.671716 7.020695 2.583098 1.448462 7.408976 8.194049 0.000000 3.172040 2.383800 6.057725 3.440260 2.457417 5.256269 5.667116 3.741280 4.744744 7.417399 2.510893 1.390338 8.135922 8.321178 2.449093 0.000000 4.672085 3.617597 6.933528 4.627575 1.391451 5.692515 7.033527 4.555803 6.051036 8.182245 3.884293 2.477047 8.468717 9.387195 1.448533 2.797914 0.000000 8.707563 11.391981 3.753242 6.556165 10.604311 4.316196 4.979464 5.781443 6.112504 2.468358 7.918423 8.643083 1.409558 2.818915 8.801816 9.518225 9.833043 0.000000 8.522292 11.606684 3.757327 6.593598 11.241895 4.964614 4.349564 6.147357 5.760275 2.467618 7.954545 8.946578 2.818153 1.409568 9.467257 9.677282 10.629222 2.431475 0.000000 3.756482 5.600365 5.492001 3.440599 3.772361 4.320996 5.676895 3.630741 4.576824 6.685918 3.023227 2.534628 6.918432 7.933243 1.430483 3.780311 2.481792 8.275764 9.133728 0.000000 4.483247 1.387136 7.186073 4.709318 1.336608 6.213975 6.962084 4.751183 6.092695 8.499407 3.825784 2.431601 9.073406 9.483056 2.785967 1.437358 2.332666 10.441132 10.798275 4.213924 0.000000 9.243012 12.124930 4.275310 7.183412 11.545906 5.186746 5.212440 6.550401 6.518706 2.870042 8.564309 9.427645 2.458397 2.459023 9.755535 10.232561 10.847900 1.413946 1.414260 9.303858 11.249900 0.000000 5.821664 4.783840 7.746970 5.691406 2.422561 6.400342 8.028140 5.504964 7.065017 8.899191 5.063334 3.786090 8.983713 10.194300 2.481750 4.226872 1.428972 10.295044 11.359500 2.840892 3.632271 11.423648 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4.175591 5.532747 2.749415 2.136010 5.298771 2.174532 2.874872 1.109053 3.007675 3.919355 3.066421 3.348992 4.662167 4.830869 4.102886 3.757937 5.016262 5.965408 6.099734 4.545807 4.741867 6.601143 6.074539 5.678144 6.353539 6.745765 2.459615 3.092582 3.972570 2.642793 1.785725 0.000000 2.419309 7.030306 3.443260 2.110461 6.900012 3.872375 2.189613 3.359505 1.104157 4.632223 2.574490 4.055572 5.823851 5.028533 5.077460 4.766826 6.429636 7.040675 6.401681 5.142020 6.186313 7.306117 7.545539 6.472394 7.563741 8.462189 4.898970 4.164591 2.515307 2.484448 4.206608 3.653853 0.000000 3.086673 7.762964 2.783564 2.130627 7.089539 3.054325 2.180298 3.115426 1.107802 3.882656 2.939920 4.306845 4.800099 4.581470 4.863959 5.394834 6.299699 6.034879 5.860409 4.447591 6.686903 6.503926 7.154825 5.593315 6.860481 9.091114 4.156478 2.921839 2.440822 3.096558 3.854707 3.838828 1.779559 0.000000 7.175245 9.646389 2.715804 4.984581 8.623798 2.577701 4.168445 4.085923 4.909190 2.197011 6.261046 6.804198 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6.253770 6.281006 7.628861 7.594152 3.964749 9.658103 10.514355 3.451030 3.451436 10.817248 11.313710 11.889910 2.186116 2.186256 10.337792 12.313558 1.094707 12.426316 10.958102 11.996868 14.303076 5.980545 6.517227 5.964710 6.642554 8.344901 7.660233 8.360176 7.551374 4.339973 4.339619 11.346086 2.520261 2.520256 9.652916 0.000000 6.755752 4.864373 8.703635 6.670294 2.611693 7.336393 9.001979 6.411876 8.077648 9.836224 6.012477 4.641830 9.884280 11.132857 3.461146 4.831701 2.166378 11.171580 12.282848 3.934941 3.942634 12.318934 1.094309 3.458633 2.183745 4.692628 7.426162 7.091473 9.989816 9.200712 5.367802 6.878900 8.532667 8.216745 9.041120 11.332533 5.889238 11.365411 13.254518 5.031104 13.307237 0.000000 5.660631 7.468115 6.658979 5.261275 5.333478 5.455618 7.124874 5.277838 6.141908 7.598912 5.068668 4.696579 7.476585 8.931212 3.451159 5.890335 3.942908 8.682756 9.951590 2.166308 6.098345 9.859632 3.440824 1.095208 2.189283 8.055224 5.843929 4.619429 7.820543 7.820260 4.567532 6.282242 6.826738 5.704769 6.595217 9.295114 6.852132 8.817614 10.956966 2.499525 10.798541 4.360617 0.000000 7.039664 6.946068 8.404727 6.768805 4.585882 7.027020 8.898576 6.551157 7.956307 9.387033 6.345895 5.388654 9.208204 10.764404 3.941343 6.151302 3.448047 10.410189 11.798406 3.438281 5.756009 11.656708 2.165067 2.188575 1.095606 7.067346 7.165817 6.425097 9.752986 9.384850 5.566608 7.329843 8.576408 7.765205 8.254424 11.122962 7.237099 10.463378 12.828582 4.345954 12.587348 2.522744 2.513448 0.000000 7.219184 2.132414 9.273522 7.184819 2.697839 8.199530 9.247317 6.852260 8.604632 10.453248 6.494641 5.076948 10.856180 11.455870 5.075823 4.088197 4.013070 12.133697 12.672416 6.387009 2.743553 13.001375 4.669913 6.792125 6.046217 1.103329 8.193661 8.541080 10.312178 8.920997 6.101106 6.635286 8.769977 9.249705 10.309250 11.382479 4.539822 12.550967 13.462410 7.244220 14.006420 4.310775 7.873778 6.719581 0.000000 6.902854 2.131281 9.895743 7.432985 2.696182 8.867221 9.685370 7.442657 8.797461 11.182720 6.456202 5.063971 11.684124 12.173826 5.061453 4.074128 4.004033 13.029075 13.469049 6.365851 2.734982 13.881332 4.662143 6.771599 6.032539 1.103217 9.061938 9.090105 10.688627 9.430534 6.729770 7.375949 8.809523 9.358624 11.140289 12.021359 4.517733 13.497587 14.243896 7.214822 14.927716 4.308888 7.848256 6.706498 1.794411 0.000000 7.427489 2.049167 10.029970 7.772139 3.794284 9.141323 9.753428 7.678668 9.071194 11.262911 6.941129 5.687187 11.854800 12.119250 6.035008 4.432748 5.183609 13.148771 13.389283 7.436961 3.306659 13.883576 6.045942 8.031087 7.418932 1.099595 9.258037 9.570576 10.758599 9.299282 7.114183 7.347249 9.019805 9.805061 11.429067 11.886920 4.509967 13.677984 14.082549 8.177177 14.907617 5.772348 9.126050 8.164994 1.818657 1.818393 0.000000 C21H21N3O2 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 0 0 326.2435999999998 AuxInfo=1/0/N:26,22,18,19,24,25,13,14,20,23,6,7,8,9,16,10,15,12,17,21,11,5,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:47O1ONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s1s4;s11;s10;s10;s12;s12;s5s15;s13;s14;s15;s2s5s16;s18s19;s17;s20;s23s24;s2;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933395 0.0882894 0.0825511 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= 19701 NPrTT= 101185 LenC2= 15934 LenP2D= 49147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 286 286 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1125.67245248907 -1125.75320981870 -0.080757329632 -1125.77583168397 -0.022621865269 -1125.32783526148 0.447996422489 -1126.04125843979 -0.713423178312 -1126.04739780741 -0.006139367618 -1126.05932366583 -0.011925858416 -1126.05984469395 -0.000521028126 -1126.05991400113 -0.000069307175 -1126.05992952029 -0.000015519167 -1126.05998003975 -0.000050519451 -1126.05998597818 -0.000005938437 -1126.05998178019 0.000004197989 -1126.05998868705 -0.000006906856 -1126.05998925704 -0.000000569989 -1126.05998927348 -0.000000016440 -1126.05998927390 -0.000000000419 -1126.05998927386 0.000000000040 -1126.05998927392 -0.000000000066 -1126.05998927 19 1.120500304493e+03 -6.947655083132e+03 2.537684767971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 7.12D+02 1.20D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.73D+02 3.17D+00. 141 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.62D-01 9.86D-02. 141 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.50D-04 1.39D-03. 106 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.09D-08 3.04D-05. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 8.28D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.52D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 684 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.090 10.453 275.935 17.332 -3.033 176.132 535.072 26.575 602.267 47.182 -11.514 337.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7622.800S 2018-02-22T08:11:58.000+01:00 -18.80177 -18.74099 -14.04695 -14.02445 -14.00213 -10.00898 -10.00057 -9.95644 -9.95377 -9.95120 -9.94997 -9.94718 -9.94705 -9.94523 -9.94374 -9.93314 -9.92570 -9.91923 -9.91885 -9.91729 -9.91246 -9.90175 -9.90174 -9.89814 -9.89798 -9.89207 -0.98521 -0.95531 -0.88991 -0.87044 -0.85486 -0.78145 -0.76459 -0.75424 -0.72557 -0.69946 -0.69469 -0.68241 -0.67116 -0.65153 -0.64285 -0.62512 -0.59711 -0.57771 -0.56577 -0.55353 -0.53987 -0.53441 -0.49893 -0.49752 -0.48820 -0.47854 -0.47575 -0.47005 -0.45008 -0.43480 -0.42789 -0.41816 -0.41683 -0.41406 -0.40029 -0.39972 -0.39495 -0.39251 -0.39070 -0.38227 -0.37959 -0.37775 -0.37196 -0.36401 -0.35988 -0.35311 -0.34386 -0.34035 -0.33261 -0.32692 -0.32267 -0.32209 -0.31658 -0.31146 -0.29676 -0.29454 -0.28364 -0.27151 -0.25164 -0.22814 -0.22488 -0.22090 -0.21628 -0.21006 -0.20486 -0.16697 -0.08923 -0.05274 -0.03970 -0.03339 -0.02397 -0.01715 0.03396 0.04729 0.05145 0.06875 0.08088 0.08835 0.08967 0.09551 0.09758 0.10377 0.10549 0.11018 0.11275 0.12100 0.12458 0.12704 0.12983 0.13418 0.13823 0.14100 0.14392 0.14638 0.15500 0.16019 0.16338 0.16631 0.17183 0.17707 0.17870 0.18353 0.18732 0.19553 0.20382 0.20799 0.21312 0.21501 0.22207 0.22616 0.22987 0.23204 0.23588 0.24169 0.24889 0.25167 0.26056 0.26391 0.26935 0.27421 0.27589 0.28228 0.28454 0.29087 0.29267 0.30441 0.30650 0.31188 0.31942 0.32218 0.32492 0.33177 0.33736 0.34106 0.34570 0.34718 0.34941 0.35479 0.36065 0.36836 0.37439 0.37553 0.37719 0.38104 0.38574 0.39471 0.39726 0.40036 0.40320 0.40666 0.41376 0.41772 0.42275 0.42486 0.43002 0.43204 0.44102 0.44531 0.45333 0.45667 0.46248 0.47479 0.48606 0.49609 0.49899 0.50197 0.50581 0.51074 0.52320 0.53087 0.54405 0.55104 0.55960 0.57464 0.59207 0.60072 0.60825 0.62057 0.62449 0.62888 0.63504 0.64973 0.65241 0.65906 0.66484 0.67480 0.67682 0.69030 0.70937 0.72224 0.74000 0.75015 0.77461 0.78845 0.79289 0.80957 0.81826 0.82243 0.83814 0.84488 0.84988 0.88572 0.89811 0.90214 0.90643 0.92375 0.92813 0.94599 0.95054 0.95470 0.96198 0.98534 0.98898 0.99552 0.99864 1.00880 1.02159 1.02682 1.03240 1.05437 1.05847 1.07175 1.08527 1.09574 1.10360 1.12706 1.12900 1.13437 1.14622 1.15756 1.17358 1.18742 1.20278 1.22331 1.23708 1.23986 1.27691 1.30092 1.31564 1.31621 1.34280 1.36162 1.39800 1.46591 1.49154 1.49485 1.54281 1.62601 1.70060 1.77969 22.28578 22.29745 22.46083 22.48321 22.51574 22.52278 22.55468 22.56127 22.56290 22.56682 22.57376 22.60112 22.61234 22.63985 22.64256 22.67808 22.68851 22.69095 22.75082 22.77612 22.77938 31.49076 31.55647 31.56093 41.54719 41.56155 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 46 47 O O N N N C C 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 -0.254916 -0.256939 -0.178621 -0.127260 -0.038283 -0.389251 -0.405364 -0.405461 -0.366092 0.440458 0.079959 0.311368 -0.366438 -0.372522 0.205402 -0.449934 -0.084919 -0.228499 -0.226771 -0.349275 0.078594 -0.268175 -0.314047 -0.269414 -0.227561 -0.511516 0.232714 0.220172 0.234810 0.217816 0.260500 0.239766 0.261533 0.235527 0.234383 0.228301 0.271522 0.219395 0.219676 0.242438 0.226385 0.259804 0.231123 0.233007 0.236344 0.239527 0.230735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.254916 -0.256939 -0.178621 -0.127260 -0.038283 0.063635 0.047263 0.094805 0.130967 0.440458 0.079959 0.311368 -0.132056 -0.144221 0.205402 -0.178412 -0.084919 -0.009104 -0.007096 -0.106838 0.078594 -0.041790 -0.054243 -0.038291 0.005446 0.195091 0.00000 2.62379417e-01 5.53253059e-01 -1.00520891e+00 3.38090459e+02 1.04527712e+01 2.75934748e+02 1.73316774e+01 -3.03320278e+00 1.76131544e+02 -12.0501 -6.4575 -3.8038 -0.0008 -0.0006 0.0003 3.7898 15.5674 28.1107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1533 14.8186 28.0743 39.9105 52.9226 84.7850 90.3611 111.7597 125.7211 141.7742 148.1690 169.7117 171.9007 174.8819 212.5946 217.4944 250.8024 272.6816 291.6142 307.4976 324.4333 355.2988 367.8437 413.0432 428.7303 436.2029 450.4681 480.6757 489.2800 511.5904 513.4630 533.9159 539.5700 590.3766 613.6400 626.1423 647.4698 661.3938 675.3497 691.5917 702.7810 712.2369 746.8592 752.4513 772.4129 781.0150 794.7799 810.3058 853.3546 867.6158 869.0054 878.8268 893.8046 904.5121 929.4370 953.8046 960.0675 967.1173 975.6605 976.2414 985.9630 993.9536 998.6627 1025.6991 1030.3184 1040.0799 1060.6688 1076.3497 1080.2236 1090.3822 1113.4450 1121.1049 1151.1048 1166.5896 1171.9623 1177.6362 1179.3332 1195.9156 1198.9089 1207.9784 1240.2794 1249.7857 1252.1002 1277.3493 1284.8690 1312.2175 1332.5637 1339.4603 1346.9191 1355.5594 1358.0357 1360.4916 1378.9218 1388.8549 1394.8548 1397.5756 1417.5266 1427.7458 1447.6554 1449.1101 1459.7902 1465.3429 1467.4964 1478.9674 1487.2882 1489.0943 1502.4272 1506.6743 1548.6602 1560.0932 1577.5430 1595.0280 1619.4463 1621.5856 2920.8002 2928.9993 2973.1000 2986.3393 2999.3041 3014.1374 3040.4303 3062.8470 3085.9622 3099.5587 3122.1874 3125.6628 3128.2525 3137.6224 3141.6497 3149.4296 3153.7697 3156.3743 3168.1740 3170.4801 3177.9979 5.3066 4.7642 5.3337 4.3588 4.5455 3.6802 3.3831 4.0834 3.4884 3.9281 1.5615 2.9502 2.8720 3.4789 4.9327 4.2877 3.6483 2.1618 6.1217 4.8756 2.7557 4.6636 5.1740 2.9448 4.0266 3.9037 5.3382 4.0864 3.4697 2.8167 7.1565 5.0454 3.5454 2.9960 6.2889 4.4087 3.8937 6.2225 3.6990 1.8325 6.4713 4.3762 5.4116 1.8750 1.5351 4.5146 3.0630 1.3033 1.5406 2.1536 2.1963 1.6560 1.7161 5.7041 3.9645 1.3761 1.3708 2.0064 1.7064 3.0216 2.8569 1.3281 4.9345 2.1233 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