Gaussian 09 GINC-KIMIK2024 CBGUSER 000272432 EM64L-G09RevD.01 14-Mar-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 346.23169999999976 0 1 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12302.inp" -scrdir="/scratch/" chk=000272432.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 000272432 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 16 16 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 1 1 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 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 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 0 0 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 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 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 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 5 5 14 15 8 12 14 39 13 15 40 9 10 11 12 28 29 13 30 31 32 33 34 35 36 37 38 16 17 18 20 19 21 22 41 23 42 24 43 25 44 26 45 27 46 26 47 27 48 49 50 1.2197 1.2181 1.2215 1.2235 1.565 1.4822 1.3945 1.0125 1.4832 1.3926 1.0133 1.5372 1.5369 1.5313 1.5387 1.1176 1.1085 1.5386 1.1172 1.1112 1.1002 1.0983 1.0977 1.1089 1.1278 1.1103 1.1274 1.5 1.4999 1.4003 1.4003 1.4006 1.4004 1.3981 1.0909 1.398 1.0913 1.3978 1.0896 1.3977 1.0894 1.3988 1.0891 1.3988 1.0891 1.3992 1.089 1.3993 1.089 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 1 1 2 12 12 14 13 13 15 5 5 5 9 9 10 8 8 8 12 12 28 8 8 8 13 13 30 8 8 8 32 32 33 6 6 6 9 9 35 7 7 7 10 10 37 3 3 6 4 4 7 14 14 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 2 8 8 14 39 39 15 40 40 9 10 11 10 11 11 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 6 16 16 7 17 17 18 20 20 19 21 21 22 41 41 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 26 47 47 27 48 48 24 49 49 25 50 50 124.6838 117.1749 118.1333 120.7706 117.6177 121.6046 120.9834 117.2403 121.5904 107.5958 107.199 105.0546 114.2562 111.6345 110.5344 113.0791 109.5824 110.1888 108.8676 110.4547 104.2888 114.6193 108.0247 109.9992 108.7402 109.863 105.1393 112.0666 110.7962 112.4164 106.9385 107.3833 106.9328 110.2956 109.1191 108.4257 111.1386 110.7749 106.9854 110.3651 109.046 108.3868 110.9241 111.0124 107.0025 121.6044 124.0854 114.3101 121.6698 123.7392 114.5864 119.0116 120.3722 120.5936 118.7405 120.7012 120.5395 119.5466 120.0217 120.4302 119.5808 119.9443 120.4738 119.5512 120.3 120.1445 119.5791 120.318 120.0999 120.0745 119.8664 120.0584 120.0692 119.8637 120.0667 120.0738 119.9014 120.0244 120.0765 119.9104 120.013 120.1579 119.9305 119.9111 120.1522 119.935 119.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 1 1 1 2 2 2 14 14 14 39 39 39 12 12 39 39 15 15 15 40 40 40 13 13 40 40 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 6 6 4 4 7 7 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 41 41 17 17 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 10 11 9 10 11 9 35 36 9 35 36 3 16 3 16 10 37 38 10 37 38 4 17 4 17 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 38 18 20 18 20 19 21 19 21 22 41 22 41 24 43 24 43 23 42 23 42 25 44 25 44 26 45 26 45 27 46 27 46 26 47 26 47 27 48 27 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 168.864 45.5435 -72.0693 -12.1169 -135.4374 106.9498 -71.4286 166.2177 50.0258 107.6167 -14.737 -130.9289 2.0502 -177.8426 -176.9566 3.1506 -66.4522 171.4644 55.3131 118.4254 -3.658 -119.8093 5.5324 -175.2235 -179.5593 -0.3151 -170.9508 -49.3042 64.8954 -52.0598 69.5867 -176.2137 74.2826 -164.0708 -49.8713 73.9861 -164.6311 -50.3823 -45.1291 76.2537 -169.4975 -172.0421 -50.6593 63.5895 58.6771 178.0336 -62.3839 175.0012 -65.6424 53.9402 -56.6461 62.7103 -177.7071 167.4295 -71.4127 47.3813 45.3817 166.5395 -74.6666 -68.5622 52.5956 171.3896 164.8348 -74.1953 44.6353 43.8449 164.8147 -76.3546 -70.7246 50.2452 169.0758 -67.1773 111.1023 112.7124 -69.008 -62.0995 116.3352 118.6741 -62.8912 178.8717 -0.677 0.596 -178.9527 -178.6487 0.5914 -0.3965 178.8436 179.0554 -0.5617 0.6181 -178.9989 -178.8095 0.5498 -0.4031 178.9562 -0.358 179.9481 179.1888 -0.505 -0.3776 179.8623 179.2374 -0.5227 -0.0413 179.7138 -179.2826 0.4725 -0.0527 179.805 -179.4134 0.4442 -0.0749 -179.8214 179.6184 -0.1281 -0.0736 -179.8811 179.6861 -0.1215 0.2761 -179.9773 -179.4787 0.2679 0.2903 -179.9021 -179.5672 0.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 17562 LenP2D= 53118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.97D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00240 0.00314 0.00370 0.00490 0.00536 0.00593 0.00670 0.00769 0.01034 0.01074 0.01561 0.01657 0.01678 0.01805 0.02076 0.02081 0.02088 0.02094 0.02098 0.02101 0.02102 0.02103 0.02106 0.02106 0.02108 0.02109 0.02110 0.02111 0.02115 0.02154 0.02283 0.03462 0.03860 0.04233 0.04668 0.04726 0.04889 0.04916 0.05007 0.05081 0.05322 0.05466 0.05522 0.05703 0.06095 0.06664 0.07294 0.08398 0.08922 0.09165 0.09369 0.12349 0.12534 0.12692 0.13506 0.14594 0.15274 0.15670 0.15832 0.15935 0.15944 0.15991 0.15998 0.15999 0.16000 0.16000 0.16005 0.16014 0.16032 0.16064 0.16238 0.18301 0.20971 0.21742 0.21982 0.21993 0.21999 0.22048 0.22499 0.23228 0.23409 0.23671 0.23927 0.24182 0.24623 0.24835 0.25143 0.25755 0.26036 0.27123 0.27312 0.28172 0.28548 0.28805 0.29218 0.29550 0.30474 0.30939 0.31216 0.31820 0.31928 0.32416 0.32464 0.32683 0.32753 0.32821 0.33667 0.33842 0.33932 0.34634 0.34687 0.34727 0.34858 0.34869 0.34874 0.34909 0.34915 0.34925 0.34930 0.35556 0.36057 0.36834 0.41656 0.41709 0.41764 0.41888 0.43289 0.44570 0.45334 0.45424 0.45470 0.45625 0.45719 0.45819 0.45956 0.46014 0.46572 0.47554 0.48818 0.65112 0.93751 0.94479 0.95556 RFO step: Lambda=-3.65565905D-08. 1 2 0.00107776 0.00000065 0.00000035 0.00000002 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 R51 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 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.43041 2.43049 2.41037 2.41414 2.98948 2.78852 2.61605 1.92653 2.79112 2.61207 1.92680 2.93992 2.91659 2.92674 2.93277 2.08694 2.08648 2.92916 2.08828 2.08808 2.08708 2.08532 2.08353 2.08751 2.08930 2.08304 2.08946 2.84858 2.84862 2.67980 2.68336 2.68001 2.68322 2.66458 2.06897 2.66456 2.06893 2.66876 2.07333 2.66902 2.07318 2.67459 2.07008 2.67460 2.07020 2.67240 2.07025 2.67251 2.07025 2.07047 2.07056 2.16340 2.08161 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-0.00024 -0.00023 -0.00019 -0.00028 -0.00027 -0.00022 -0.00015 -0.00014 -0.00009 0.00018 0.00020 0.00025 0.00011 0.00013 0.00018 0.00014 0.00017 0.00022 0.00029 0.00037 0.00025 0.00034 -0.00066 -0.00070 -0.00041 -0.00045 0.00000 -0.00002 -0.00008 -0.00010 -0.00003 -0.00013 0.00006 -0.00004 -0.00001 -0.00005 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00008 0.00007 0.00010 0.00009 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00007 0.00013 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00005 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 2.43045 2.43046 2.41038 2.41418 2.98946 2.78845 2.61610 1.92654 2.79103 2.61207 1.92681 2.93996 2.91665 2.92670 2.93275 2.08694 2.08646 2.92909 2.08828 2.08804 2.08709 2.08535 2.08356 2.08752 2.08929 2.08304 2.08945 2.84856 2.84857 2.67974 2.68346 2.67997 2.68329 2.66464 2.06897 2.66460 2.06893 2.66870 2.07332 2.66898 2.07318 2.67456 2.07009 2.67460 2.07020 2.67245 2.07025 2.67254 2.07026 2.07048 2.07056 2.16335 2.08163 2.03819 2.11028 2.07998 2.08874 2.11235 2.07560 2.08788 1.83372 1.90774 1.83248 1.99592 1.95300 1.93062 1.97939 1.91244 1.89900 1.87525 1.91954 1.87543 2.03607 1.86085 1.90219 1.87641 1.90752 1.87400 1.93957 1.90876 1.93213 1.88145 1.89949 1.90138 1.92697 1.88056 1.89464 1.93812 1.93527 1.88662 1.92688 1.88845 1.88902 1.92461 1.93904 1.89455 2.11768 2.12759 2.03788 2.11921 2.12328 2.04066 2.05092 2.15105 2.08094 2.05042 2.15151 2.08102 2.10179 2.06050 2.12087 2.10177 2.06063 2.12077 2.09993 2.10871 2.07368 2.09984 2.10782 2.07477 2.09656 2.09211 2.09451 2.09659 2.09230 2.09430 2.09634 2.09166 2.09512 2.09637 2.09154 2.09523 2.09060 2.09746 2.09507 2.09057 2.09734 2.09523 2.17166 0.02227 -2.04924 -0.97479 -3.12418 1.08749 -1.27677 2.88715 0.84798 1.96328 -0.15600 -2.19516 -0.00630 -3.13835 3.03635 -0.09569 -1.25236 2.92319 0.87339 2.01979 -0.08785 -2.13765 0.01347 -3.11943 3.02360 -0.10929 -3.02826 -0.93311 1.11274 -0.93654 1.15861 -3.07874 1.27595 -2.91208 -0.86624 1.26371 -2.92371 -0.90596 -0.78608 1.30968 -2.95575 -3.01009 -0.91433 1.10343 1.12368 -3.08443 -0.98931 3.10342 -1.10468 0.99044 -0.93237 1.14271 -3.04536 3.05727 -1.14114 0.95671 0.94110 3.02588 -1.15946 -1.09511 0.98966 3.08752 2.96848 -1.22880 0.87256 0.88105 2.96695 -1.21487 -1.14775 0.93815 3.03951 -0.36514 2.75131 2.76685 -0.39988 -0.37415 2.74347 2.75872 -0.40685 3.13928 0.00424 0.02179 -3.11326 -3.13306 -0.03671 -0.01702 3.07933 3.14035 0.00352 0.02173 -3.11510 -3.13407 -0.03475 -0.01685 3.08247 -0.00977 3.13474 3.12504 -0.01363 -0.01027 3.13327 3.12640 -0.01325 0.00024 3.13004 -3.09701 0.03280 0.00053 3.13166 -3.09958 0.03155 -0.00722 -3.13754 3.13145 0.00113 -0.00627 -3.13813 3.13338 0.00152 0.01196 -3.14090 -3.11782 0.01251 0.01111 -3.14020 -3.12000 0.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004942 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.028396e-08 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 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 5 5 14 15 8 12 14 39 13 15 40 9 10 11 12 28 29 13 30 31 32 33 34 35 36 37 38 16 17 18 20 19 21 22 41 23 42 24 43 25 44 26 45 27 46 26 47 27 48 49 50 1.2861 1.2862 1.2755 1.2775 1.582 1.4756 1.3844 1.0195 1.477 1.3822 1.0196 1.5557 1.5434 1.5488 1.552 1.1044 1.1041 1.55 1.1051 1.105 1.1044 1.1035 1.1026 1.1047 1.1056 1.1023 1.1057 1.5074 1.5074 1.4181 1.42 1.4182 1.4199 1.41 1.0948 1.41 1.0948 1.4122 1.0972 1.4124 1.0971 1.4153 1.0954 1.4153 1.0955 1.4142 1.0955 1.4142 1.0955 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 1 1 2 12 12 14 13 13 15 5 5 5 9 9 10 8 8 8 12 12 28 8 8 8 13 13 30 8 8 8 32 32 33 6 6 6 9 9 35 7 7 7 10 10 37 3 3 6 4 4 7 14 14 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 2 8 8 14 39 39 15 40 40 9 10 11 10 11 11 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 6 16 16 7 17 17 18 20 20 19 21 21 22 41 41 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 26 47 47 27 48 48 24 49 49 25 50 50 123.9539 119.2672 116.7783 120.9169 119.1751 119.673 121.0324 118.9207 119.6256 105.0605 109.3023 104.9956 114.3557 111.9019 110.6196 113.4069 109.5739 108.8014 107.4458 109.9846 107.4582 116.6587 106.6161 108.9879 107.5092 109.2941 107.3741 111.1249 109.3619 110.7045 107.7988 108.8297 108.9491 110.4163 107.7437 108.5511 111.0437 110.8853 108.0929 110.4008 108.2026 108.2369 110.2668 111.0992 108.5501 121.3398 121.8981 116.7598 121.4221 121.6507 116.9252 117.5051 123.2497 119.2297 117.473 123.281 119.2321 120.4242 118.0545 121.5202 120.4241 118.0618 121.5135 120.3153 120.8279 118.8074 120.3123 120.7768 118.8676 120.1237 119.8675 120.0087 120.1255 119.8788 119.9955 120.113 119.8417 120.0419 120.1138 119.8352 120.0483 119.7816 120.1787 120.0366 119.7802 120.1706 120.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 1 1 1 2 2 2 14 14 14 39 39 39 12 12 39 39 15 15 15 40 40 40 13 13 40 40 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 6 6 4 4 7 7 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 41 41 17 17 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 10 11 9 10 11 9 35 36 9 35 36 3 16 3 16 10 37 38 10 37 38 4 17 4 17 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 38 18 20 18 20 19 21 19 21 22 41 22 41 24 43 24 43 23 42 23 42 25 44 25 44 26 45 26 45 27 46 27 46 26 47 26 47 27 48 27 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 124.3885 1.2442 -117.4484 -55.8829 -179.0272 62.2802 -73.1864 165.3882 48.5596 112.4009 -9.0245 -125.8532 -0.3821 -179.8371 174.0031 -5.4519 -71.713 167.5339 50.0853 115.7649 -4.9882 -122.4368 0.7703 -178.7169 173.2404 -6.2469 -173.5195 -53.4767 63.7436 -53.6807 66.362 -176.4176 73.0914 -166.8659 -49.6455 72.4225 -167.5023 -51.8926 -45.0137 75.0615 -169.3289 -172.4455 -52.3703 63.2393 64.3609 -176.75 -56.6987 177.7903 -63.3206 56.7307 -53.4411 65.448 -174.5007 175.1826 -65.3695 54.8263 53.9372 173.3851 -66.4191 -62.7366 56.7113 176.9071 170.0714 -70.4165 49.9797 50.4741 169.9862 -69.6176 -65.7696 53.7425 174.1387 -20.9371 157.6174 158.5146 -22.9309 -21.3994 157.2291 158.0865 -23.2849 179.8678 0.2441 1.2529 -178.3707 -179.509 -2.0962 -0.9781 176.4347 179.9296 0.2043 1.2434 -178.4819 -179.5711 -1.9932 -0.9654 176.6125 -0.564 179.6035 179.0464 -0.7862 -0.5858 179.5236 179.1298 -0.7608 0.015 179.336 -177.4496 1.8714 0.0307 179.4307 -177.5931 1.807 -0.4115 -179.7668 179.4208 0.0655 -0.3613 -179.8039 179.5292 0.0866 0.6843 -179.9594 -178.6353 0.7209 0.6373 -179.9194 -178.7615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 346.23169999999976 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159231 0.000000 5.840169 4.876408 0.000000 5.789757 6.110706 3.740902 0.000000 1.219668 1.218122 4.907463 5.353393 0.000000 6.047691 4.932390 2.285176 4.048146 4.951981 0.000000 4.681828 5.328556 3.913371 2.285918 4.544990 5.071660 0.000000 2.383351 2.393925 4.174822 4.072741 1.565009 3.849770 3.859808 0.000000 3.624274 2.646558 3.125007 4.126938 2.503335 2.479185 4.302710 1.537187 0.000000 2.782022 3.504937 4.131958 3.021791 2.496722 4.325502 2.480947 1.536869 2.581857 0.000000 2.953871 3.271666 5.447621 4.783540 2.457454 4.582821 4.969646 1.531305 2.538412 2.521482 0.000000 4.900748 4.181874 2.802917 3.294887 3.902557 1.482158 4.259860 2.566080 1.538664 3.034880 3.202307 0.000000 3.506464 3.865320 3.257485 2.810112 3.163908 4.255212 1.483155 2.588279 3.007788 1.538551 3.918734 3.363632 0.000000 6.396762 5.220996 1.221519 4.189208 5.341089 1.394486 4.857819 4.463241 3.140997 4.698683 5.510449 2.501238 4.150713 0.000000 5.698746 6.247360 4.061381 1.223543 5.447819 4.904660 1.392563 4.422966 4.682500 3.100409 5.305517 4.166581 2.503091 4.796173 0.000000 7.789059 6.415447 2.407421 5.446774 6.694276 2.432421 6.204794 5.897377 4.487663 6.198445 6.878473 3.826740 5.590025 1.499965 6.056859 0.000000 6.956910 7.660197 5.231349 2.405277 6.835455 6.218475 2.434548 5.880850 6.179855 4.482377 6.697024 5.596892 3.829189 5.990143 1.499905 7.097816 0.000000 8.851875 7.645977 3.124493 5.661587 7.821647 3.449080 6.575215 6.933401 5.626336 6.996867 7.919359 4.761551 6.256209 2.499585 6.225642 1.400267 7.019078 0.000000 8.121428 8.582091 5.379748 3.084334 7.874753 6.469010 3.490203 6.872641 6.911050 5.592501 7.747094 6.143957 4.781815 6.065768 2.496298 6.931409 1.400560 6.579626 0.000000 8.200384 6.537235 3.424905 6.667830 7.038351 3.116792 7.306513 6.426738 4.920487 6.999919 7.332730 4.526524 6.497354 2.516891 7.290366 1.400303 8.409076 2.432586 8.305567 0.000000 7.199766 8.251612 6.467101 3.456917 7.307397 7.406612 3.077660 6.473877 7.048029 4.969600 7.153129 6.612133 4.511457 7.264628 2.521072 8.438521 1.400431 8.410515 2.432297 9.721961 0.000000 10.136554 8.799122 4.438457 7.021309 9.075473 4.652823 7.936384 8.243487 6.875618 8.376563 9.198938 6.045551 7.623204 3.785047 7.576382 2.417872 8.283651 1.398065 7.719534 2.802422 9.681805 0.000000 9.325667 9.903395 6.708515 4.408812 9.165717 7.830657 4.685208 8.201747 8.300402 6.862418 9.033191 7.527462 6.062328 7.393742 3.783115 8.162214 2.418499 7.671897 1.398011 9.547691 2.802341 8.704400 0.000000 9.573848 7.857018 4.653052 7.852934 8.411206 4.413754 8.549287 7.823337 6.312880 8.378743 8.701082 5.863474 7.820733 3.796194 8.469981 2.417705 9.486192 2.802376 9.230012 1.397770 10.836582 2.425105 10.390156 0.000000 8.538048 9.619851 7.606193 4.675054 8.684959 8.618500 4.388271 7.871325 8.414163 6.366384 8.529864 7.912216 5.852753 8.402373 3.799115 9.471868 2.418113 9.285478 2.802077 10.798952 1.397718 10.479041 2.425017 11.836360 0.000000 10.458893 8.891355 5.062832 8.004804 9.334835 5.042790 8.825431 8.631711 7.166700 8.987174 9.544629 6.510557 8.312953 4.289285 8.594297 2.789584 9.430927 2.423081 8.972428 2.423171 10.818654 1.398818 10.013591 1.399228 11.691998 0.000000 9.509341 10.368262 7.709212 5.059387 9.523816 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3.146884 2.549275 4.427283 2.486014 1.543390 2.604386 0.000000 3.444402 2.919446 5.576019 5.000917 2.483781 4.570694 5.006028 1.548762 2.572265 2.542498 0.000000 4.829673 4.377455 2.811490 3.517465 3.919091 1.475624 4.431920 2.597539 1.551956 3.085840 3.235010 0.000000 3.101260 4.419480 3.589658 2.815204 3.244431 4.459250 1.476998 2.632763 3.073880 1.550043 3.969064 3.455475 0.000000 6.140042 5.725378 1.275515 4.492864 5.417728 1.384351 5.318961 4.555629 3.157557 4.886650 5.552390 2.488581 4.463092 0.000000 5.431750 6.718904 4.487598 1.277505 5.539065 5.294885 1.382249 4.514777 4.839563 3.144206 5.412331 4.408703 2.489396 5.283643 0.000000 7.488913 6.885845 2.435401 5.794291 6.742160 2.463301 6.713887 5.980021 4.504338 6.391134 6.903124 3.844668 5.916637 1.507406 6.610247 0.000000 6.662282 8.131549 5.756854 2.434209 6.912545 6.672079 2.463734 5.950588 6.346031 4.504647 6.753489 5.855318 3.846700 6.583587 1.507424 7.806797 0.000000 8.259142 7.915392 2.873174 6.229266 7.677227 3.709868 7.051191 6.984416 5.594414 7.186524 8.048378 4.965031 6.442561 2.501536 6.913893 1.418088 7.940651 0.000000 7.909735 9.198304 6.152166 2.870241 8.032012 6.977029 3.708114 6.925110 7.117687 5.583963 7.653100 6.352615 4.962385 6.852214 2.501220 7.909949 1.418198 7.931809 0.000000 8.216418 7.240017 3.704364 6.869483 7.315834 2.949269 7.891924 6.583001 5.042170 7.237136 7.285162 4.412800 6.988110 2.576002 7.781753 1.419972 9.023967 2.448238 9.107467 0.000000 6.858832 8.608671 6.847619 3.703473 7.337410 7.867432 2.953482 6.591889 7.217190 5.062320 7.373889 6.949916 4.420527 7.768195 2.576335 9.030983 1.419900 9.140293 2.448300 10.270530 0.000000 9.569324 9.098294 4.273730 7.566644 8.961359 4.893379 8.438890 8.314561 6.875279 8.582289 9.328239 6.244432 7.845982 3.810053 8.267958 2.454449 9.228237 1.410037 9.116926 2.825741 10.436787 0.000000 9.116205 10.521822 7.477403 4.270460 9.326725 8.358604 4.892756 8.264482 8.517191 6.872358 8.950227 7.756684 6.243024 8.194753 3.809843 9.182287 2.454531 9.096463 1.410023 10.391432 2.825854 10.210363 0.000000 9.532521 8.516962 4.872468 8.104990 8.654011 4.347621 9.154828 7.981633 6.435064 8.626437 8.680136 5.817452 8.301084 3.860909 9.008876 2.456663 10.178209 2.825422 10.159670 1.412247 11.442156 2.447723 11.382714 0.000000 8.223253 10.012434 8.062600 4.870719 8.737620 9.116991 4.351400 7.988712 8.602424 6.456958 8.713052 8.254451 5.824218 8.977515 3.861218 10.166929 2.456683 10.170952 2.825458 11.427196 1.412385 11.407958 2.447761 12.543603 0.000000 10.149427 9.371375 5.104160 8.411225 9.401153 5.152748 9.398873 8.756533 7.238332 9.226241 9.611630 6.605928 8.679896 4.344621 9.225039 2.838489 10.270997 2.448366 10.164465 2.449143 11.519208 1.415332 11.300667 1.414173 12.536464 0.000000 9.257875 10.891540 8.339153 5.101400 9.643071 9.336142 5.154470 8.735881 9.181231 7.249307 9.427542 8.610160 6.608639 9.167268 4.344698 10.236056 2.838574 10.151864 2.448383 11.483744 2.449324 11.305272 1.415339 12.518128 1.414231 12.437389 0.000000 3.393793 3.057226 2.528473 4.415809 2.642892 2.656417 4.204504 2.188869 1.104362 2.907131 3.510997 2.157745 2.817062 2.807498 4.796609 4.124796 6.282994 5.040347 7.085739 4.845872 7.118719 6.335995 8.471381 6.182788 8.501643 6.828270 9.103417 0.000000 3.916894 2.576683 3.860712 5.341777 2.721774 2.765493 5.488070 2.178673 1.104120 3.534904 2.721936 2.190643 4.125900 3.567664 5.933040 4.684998 7.437768 5.902649 8.184843 4.925583 8.303203 7.065396 9.587370 6.272876 9.690435 7.227841 10.269775 1.780541 0.000000 3.817724 4.549440 4.487130 2.477407 3.480375 4.258732 2.630109 2.139782 2.934480 1.105070 2.670441 2.860244 2.157429 4.865843 2.767443 6.355309 4.091708 7.175956 5.001479 7.173700 4.825462 8.561349 6.301464 8.561927 6.163190 9.180175 6.801581 3.436365 3.865423 0.000000 2.530231 3.928936 5.405682 3.850641 2.698159 5.512610 2.779200 2.170889 3.533456 1.104964 2.797013 4.143303 2.180692 5.978126 3.579548 7.480013 4.720180 8.252844 5.930634 8.318010 4.983012 9.651243 7.105054 9.708645 6.336478 10.310973 7.282770 3.829746 4.335252 1.780833 0.000000 3.396420 3.303621 6.437153 5.393883 2.754157 5.612036 5.135460 2.202587 3.535984 2.752609 1.104438 4.222935 4.263832 6.536599 5.616487 7.929248 6.829556 9.023751 7.825337 8.367511 7.259962 10.332948 9.041979 9.766901 8.557319 10.669873 9.372939 4.356814 3.746681 2.931936 2.554559 0.000000 4.390616 3.925989 5.550021 4.584923 3.463565 4.280639 5.079229 2.179361 2.835955 2.821907 1.103505 2.926420 4.228746 5.398416 5.196621 6.720900 6.490402 7.887708 7.228184 7.070383 7.241115 9.150563 8.516512 8.458731 8.527362 9.405915 9.102959 3.874849 3.067556 2.495512 3.228783 1.783983 0.000000 3.817327 2.589728 5.964752 5.947281 2.679696 4.744741 5.972511 2.195842 2.803337 3.503852 1.102554 3.621474 4.810263 5.784397 6.418564 7.007383 7.799182 8.240140 8.673328 7.198489 8.443823 9.442403 9.992890 8.549967 9.794887 9.583535 10.503516 3.747175 2.496418 3.714762 3.773330 1.794841 1.795418 0.000000 5.348053 4.703450 3.861400 3.919115 4.338884 2.095542 5.078966 2.908963 2.204551 3.488371 2.980380 1.104661 4.208898 3.362148 4.914430 4.547552 6.291672 5.751816 6.716553 4.873219 7.389042 6.949050 8.088277 6.244387 8.655547 7.161720 8.967271 3.086739 2.524962 3.035959 4.426916 3.972142 2.365607 3.304416 0.000000 4.891117 4.941279 2.649941 2.422049 4.218698 2.106640 3.544412 2.825076 2.203256 2.711301 3.615369 1.105608 2.838726 2.702979 3.352724 4.134947 4.773667 5.020698 5.249726 4.959317 5.914440 6.367516 6.655420 6.321975 7.192810 6.926377 7.513333 2.547921 3.111705 2.304468 3.787211 4.430057 3.245140 4.260616 1.789198 0.000000 2.527298 4.173249 4.030697 3.871213 3.021875 5.125861 2.100890 2.983770 3.492894 2.191207 4.401459 4.223262 1.102297 4.996744 3.367795 6.380438 4.554478 6.838281 5.758097 7.450134 4.881181 8.208490 6.955933 8.725342 6.252614 9.063982 7.169600 3.018542 4.419850 3.074648 2.481411 4.600006 4.888510 5.126409 5.030885 3.777580 0.000000 3.720303 4.586076 2.488392 2.674965 3.595905 3.573945 2.103861 2.847671 2.683645 2.204344 4.249232 2.835802 1.105695 3.406626 2.709014 4.835886 4.132297 5.337812 5.013550 5.955894 4.956859 6.742346 6.357598 7.242793 6.315913 7.583604 6.917148 2.240991 3.751155 2.572624 3.105312 4.787586 4.393829 4.970586 3.766371 2.220514 1.792513 0.000000 6.683721 5.757118 3.225813 5.090863 5.664266 1.019475 6.334956 4.573579 3.196041 5.241595 4.996747 2.164137 5.422251 2.086407 6.139493 2.610730 7.476288 3.960328 7.676167 2.607271 8.712934 4.939614 9.033745 3.941853 9.931408 4.934999 10.077142 3.519035 3.193928 4.981846 6.300157 6.072178 4.594953 5.026367 2.319930 2.895949 6.106096 4.574545 0.000000 4.489304 6.310196 5.102165 3.226027 5.061924 6.328557 1.019618 4.620867 5.226971 3.215044 5.744705 5.397845 2.162803 6.148533 2.084135 7.500010 2.612041 7.727323 3.957741 8.722734 2.616840 9.091074 4.938962 9.952469 3.950122 10.119526 4.938814 4.928675 6.285475 3.506841 3.234593 5.747353 5.920745 6.701443 6.068639 4.543191 2.321104 2.875597 7.289959 0.000000 7.948885 7.909715 2.526503 5.698630 7.518865 3.983020 6.363845 6.844731 5.595428 6.834352 8.029981 5.010793 5.902393 2.655196 6.239742 2.161036 7.172189 1.094849 7.175090 3.429382 8.320538 2.191135 8.296310 3.919862 9.308554 3.450403 9.297794 4.938665 6.082310 6.853302 7.861309 8.930793 7.902444 8.345859 5.898662 4.851251 6.268189 4.818114 4.455454 6.959814 0.000000 8.026776 9.071309 5.605730 2.523605 7.983298 6.271971 3.979121 6.758122 6.746552 5.571730 7.459152 5.792833 5.004219 6.163232 2.654751 7.131751 2.161198 7.169138 1.094829 8.279019 3.429471 8.314063 2.191035 9.291797 3.919901 9.307438 3.450360 6.752132 7.771948 4.894153 6.094943 7.768681 6.938277 8.422240 6.123147 4.713201 5.903544 4.844196 6.893714 4.449305 6.486982 0.000000 7.905306 6.697227 4.047176 6.933574 6.888349 2.691531 7.967627 6.146824 4.620394 6.977766 6.664395 4.052190 6.959552 2.826996 7.893858 2.194729 9.213761 3.449695 9.374719 1.097158 10.444085 3.921970 10.702946 2.165978 11.653338 3.434433 11.772843 4.621535 4.316472 6.903610 8.030012 7.765303 6.442085 6.461877 4.336320 4.796492 7.439642 6.008997 2.105552 8.843168 4.341960 8.561815 0.000000 6.128314 8.028803 6.939851 4.046653 6.744077 7.966398 2.697072 6.185687 6.979974 4.652805 6.980059 6.945317 4.063794 7.903983 2.826618 9.239931 2.194054 9.425174 3.449417 10.460621 1.097079 10.762477 3.922106 11.682104 2.166695 11.821144 3.434991 6.866849 8.038663 4.610581 4.383110 6.759107 6.994695 8.036192 7.406446 5.989857 4.342873 4.797075 8.852278 2.121171 8.622536 4.341609 10.573498 0.000000 10.254162 9.939892 4.930081 8.089846 9.743948 5.843467 8.885282 9.132388 7.746733 9.283037 10.219947 7.130670 8.411880 4.675286 8.698640 3.445200 9.533656 2.174079 9.353125 3.921177 10.702265 1.095442 10.349123 3.440974 11.586705 2.180362 11.424701 7.132519 8.008700 9.275780 10.329490 11.193180 10.054646 10.387776 7.880024 7.142555 8.731575 7.321345 5.959837 9.458109 2.528037 8.581995 5.017295 11.071742 0.000000 10.068117 11.365298 7.981016 4.926703 10.203693 8.788058 5.841939 9.066865 9.205780 7.738352 9.713227 8.308927 7.127154 8.606705 4.675133 9.469180 3.445423 9.312668 2.174240 10.640816 3.921356 10.331044 1.095504 11.546352 3.440997 11.404255 2.180279 9.177133 10.251552 7.095807 8.043894 9.863233 9.196959 10.732694 8.595462 7.223684 7.886462 7.130940 9.385369 5.957368 8.542089 2.528119 10.997558 5.017520 10.417263 0.000000 10.188419 8.972981 5.832201 8.970609 9.232928 5.019269 10.065338 8.586238 7.040507 9.354127 9.148223 6.457673 9.153164 4.748189 9.921104 3.447624 11.121186 3.920830 11.102299 2.175862 12.395203 3.441387 12.335536 1.095530 13.513608 2.179748 13.488164 6.885874 6.731797 9.276946 10.422996 10.249264 8.913955 8.907602 6.752816 7.071345 9.577408 8.124506 4.449309 10.889000 5.015141 10.213356 2.486293 12.619571 4.347585 12.484661 0.000000 8.593413 10.514503 8.937985 5.830793 9.229355 10.037848 5.024117 8.614023 9.344060 7.071718 9.317792 9.119287 6.466802 9.898166 4.748559 11.115196 3.447596 11.116294 3.920883 12.385338 2.175914 12.361619 3.441485 13.516736 1.095528 13.507798 2.179868 9.226769 10.420581 6.872887 6.804867 9.057348 9.209624 10.399116 9.523278 8.085409 6.760931 7.065666 10.876572 4.460055 10.232481 5.015213 12.597253 2.487277 12.524246 4.347658 14.491193 0.000000 11.199980 10.379468 6.175060 9.455522 10.452936 6.226219 10.457086 9.837745 8.312419 10.321111 10.675104 7.686707 9.758192 5.440138 10.266181 3.934134 11.269380 3.441480 11.106494 3.441587 12.519635 2.182355 12.196819 2.179786 13.499620 1.095645 13.351570 7.897316 8.261046 10.272512 11.404764 11.740124 10.463844 10.613696 8.210498 8.012604 10.122677 8.660019 5.952407 11.159499 4.360123 10.234353 4.335586 12.846646 2.513975 12.245634 2.511088 14.474577 0.000000 10.294034 11.966735 9.375340 6.172141 10.712087 10.389266 6.228127 9.819305 10.276163 8.325735 10.483249 9.686621 7.689538 10.200711 5.440257 11.225023 3.934264 11.081736 3.441478 12.476186 3.441882 12.189005 2.182313 13.472509 2.179987 13.340913 1.095691 10.194668 11.363881 7.872187 8.320162 10.396057 10.144418 11.564949 10.024383 8.588182 8.218498 8.001998 11.112364 5.956530 10.210929 4.360017 12.792202 4.336456 12.252334 2.513687 14.447205 2.511441 14.225099 0.000000 0.1900183 0.1005143 0.0710189 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= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 17225 LenP2D= 51758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.00D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1238.80055879882 -1238.21020630170 0.590352497120 -1236.71650644171 1.493699859991 -1239.22474701720 -2.508240575490 -1239.38273733823 -0.157990321031 -1239.39522514279 -0.012487804556 -1239.41742948536 -0.022204342574 -1239.42301417631 -0.005584690952 -1239.42417149476 -0.001157318443 -1239.42426266125 -0.000091166494 -1239.42428283545 -0.000020174203 -1239.42429099648 -0.000008161029 -1239.42429451095 -0.000003514464 -1239.42421843891 0.000076072035 -1239.42423496905 -0.000016530135 -1239.42423123350 0.000003735542 -1239.42423552523 -0.000004291725 -1239.42423568338 -0.000000158150 -1239.42423569296 -0.000000009580 -1239.42423569442 -0.000000001462 -1239.42423569452 -0.000000000100 -1239.42423569458 -0.000000000060 -1239.42423569 22 1.234791348410e+03 -7.680540028100e+03 2.812211728234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. -5.11241905e-02 -1.01495101e+00 -9.73611042e-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 46 47 48 49 50 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.077864347 0.047076528 0.018236115 -0.083401260 0.011103741 0.040823409 0.050836476 -0.000202719 0.047726351 -0.045567344 -0.005904763 -0.051736046 0.003949825 -0.046691420 -0.047411372 0.007231056 0.004922163 0.000795727 -0.005785635 0.005061245 -0.000683123 -0.000828328 -0.004010644 -0.005981472 -0.008148368 0.001139024 0.011914441 0.011745986 -0.001357417 -0.009220369 0.003377658 0.006877228 -0.008217905 0.010109543 -0.009770964 0.000675366 -0.009422711 -0.009061039 0.000662616 -0.044315675 0.005226737 -0.052145171 0.039615631 0.010680091 0.053817725 0.008814431 0.006710551 -0.001732262 -0.009077564 0.007291335 0.000399197 0.006765201 -0.005645535 0.000558292 -0.007106755 -0.005540388 -0.001768979 -0.002669744 0.007331464 -0.001420921 0.002833291 0.007324247 0.001735227 0.002953338 -0.009871158 -0.000444805 -0.003728447 -0.009580059 0.000366747 -0.010016676 0.003189154 0.001739702 0.010228372 0.002553423 -0.000098373 -0.009516317 -0.006464534 0.001094256 0.009250460 -0.006968959 0.000801225 0.003074325 0.001284252 -0.008397805 0.002695023 -0.000201098 -0.001909272 -0.004626146 0.002995446 0.007180892 -0.004910789 0.000088869 0.000495606 0.003085471 0.000568694 0.002094962 0.000437480 -0.004401061 -0.001397244 -0.005137506 0.002075229 0.001457967 -0.002171428 -0.002117179 0.002218562 -0.012670429 0.005206084 -0.001792016 0.002178720 -0.002318984 -0.002447121 0.012735118 0.005122078 0.000739660 -0.006846823 -0.005279988 -0.002258587 0.005816591 -0.005486771 0.002809308 0.002876300 -0.000434981 -0.000375959 -0.002643213 -0.000076411 -0.000115514 -0.000253458 0.004341116 0.000204095 0.000507532 0.004466177 -0.000406935 0.000502020 -0.004347112 -0.000336293 -0.000769829 -0.004277843 0.000476991 -0.004156654 0.001503679 0.000834558 0.004380725 0.001296976 -0.000233596 -0.003327147 -0.002633018 0.000449526 0.003233327 -0.002791485 0.000222619 0.083401260 0.017149739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.45899788460 -1239.45902299410 -0.000025109496 -1239.45902213482 0.000000859273 -1239.45902302536 -0.000000890534 -1239.45902310785 -0.000000082496 -1239.45902332793 -0.000000220074 -1239.45902333518 -0.000000007253 -1239.45902333530 -0.000000000121 -1239.45902333525 0.000000000049 -1239.45902334 9 1.233445946986e+03 -7.572295544040e+03 2.758994472413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. (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 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0.112113 0.120129 0.123491 0.124025 0.126775 0.129579 0.132371 0.136229 0.138111 0.141228 0.152351 0.157293 0.157949 0.161383 0.164466 0.167187 0.170795 0.180987 0.184793 0.194247 0.198846 0.201737 0.202817 0.206399 0.209521 0.214116 0.220784 0.223548 0.231148 0.236321 0.245045 0.250084 0.256105 0.260577 0.263880 0.265594 0.269854 0.273264 0.275643 0.284896 0.288301 0.292506 0.297075 0.302658 0.307053 0.316248 0.321153 0.328475 0.330006 0.336749 0.339807 0.345805 0.349445 0.358073 0.359951 0.363804 0.368125 0.370499 0.375170 0.376491 0.380212 0.382373 0.383944 0.386769 0.392078 0.395803 0.401808 0.402262 0.405266 0.409980 0.412797 0.420290 0.429465 0.431636 0.435540 0.442910 0.448124 0.456289 0.461791 0.466877 0.470724 0.480693 0.491289 0.494078 0.498140 0.501903 0.509465 0.529534 0.534415 0.545804 0.550113 0.562971 0.572492 0.583976 0.591685 0.596517 0.610696 0.613548 0.617662 0.618779 0.627010 0.632163 0.654895 0.656625 0.663266 0.666450 0.681885 0.693983 0.710380 0.724859 0.727934 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13275 0.85884 0.99057 0.93018 1.03239 1.21985 1.03838 0.29116 0.41043 0.30092 1.13276 0.85882 0.99027 0.93405 0.96710 1.05993 1.26140 0.25285 0.32526 0.42697 1.13250 0.85921 0.96868 0.87147 1.11252 1.15180 1.11525 0.31138 0.42774 0.33774 1.13250 0.85922 0.96747 0.87243 1.10996 1.18583 1.08537 0.31427 0.43666 0.33475 1.15979 0.83041 0.90606 0.63733 0.92713 0.96836 0.97539 0.08700 0.23043 0.19368 1.15916 0.83115 0.82200 0.71712 1.01157 1.08364 1.01387 0.22945 0.32957 0.18144 1.15916 0.83115 0.82249 0.71820 1.01585 1.05654 1.03567 0.23897 0.27636 0.22666 1.17455 0.81376 0.74208 0.53353 0.91223 0.80545 0.78061 -0.02367 -0.02405 -0.05856 1.17427 0.81416 0.72314 0.66148 0.86718 0.87920 0.92436 0.11917 0.10173 0.19709 1.17426 0.81415 0.72229 0.66136 0.87164 0.89679 0.90948 0.11991 0.13163 0.14477 1.17422 0.81427 0.72379 0.72116 0.94246 0.91181 0.86438 0.23762 0.19390 0.14086 1.17429 0.81419 0.72656 0.68088 0.84942 0.87058 0.91956 0.13816 0.10310 0.17389 1.17428 0.81418 0.72603 0.69138 0.84142 0.87821 0.92372 0.12393 0.12162 0.16501 1.17452 0.81400 0.78997 0.24465 0.87788 0.79796 0.81782 0.07233 0.14590 0.08464 1.17452 0.81400 0.78956 0.24737 0.87379 0.81368 0.80671 0.07085 0.13064 0.09553 1.17436 0.81389 0.75357 0.47705 0.89086 0.87174 0.84048 -0.12039 -0.03012 0.06513 1.17436 0.81388 0.75337 0.47950 0.89086 0.89236 0.81956 -0.11923 -0.08669 0.12198 1.17440 0.81402 0.75570 0.56155 0.93875 0.85597 0.81005 0.15040 0.10568 0.18167 1.17440 0.81401 0.75562 0.56065 0.93722 0.88228 0.78536 0.15421 0.08539 0.19990 1.17439 0.81403 0.75076 0.55866 0.90647 0.88412 0.82038 0.03009 0.19988 0.22346 1.17439 0.81403 0.75071 0.55987 0.90489 0.90882 0.79716 0.03255 0.19341 0.22992 1.17442 0.81415 0.75610 0.52622 0.89967 0.88137 0.82362 -0.03274 0.18007 0.19970 1.17442 0.81415 0.75595 0.52611 0.89847 0.90930 0.79695 -0.03027 0.16826 0.20997 1.17441 0.81414 0.75554 0.52156 0.92119 0.86315 0.82013 0.12900 0.06441 0.17378 1.17441 0.81414 0.75553 0.52145 0.92033 0.88661 0.79737 0.13308 0.02818 0.20596 1.17444 0.81416 0.75852 0.52429 0.92075 0.86616 0.80944 0.10694 0.11325 0.13893 1.17444 0.81416 0.75841 0.52415 0.91853 0.89135 0.78655 0.10538 0.08157 0.17291 0.51033 0.21243 0.51183 0.25057 0.50850 0.23044 0.51087 0.26151 0.50898 0.25985 0.50892 0.26807 0.50742 0.24507 0.51669 0.26290 0.50494 0.17453 0.51318 0.23293 0.50666 0.19094 0.49754 0.19592 0.49710 0.19373 0.50983 0.21545 0.50997 0.21598 0.51735 0.26767 0.51709 0.26448 0.51538 0.25207 0.51547 0.25269 0.51568 0.25487 0.51568 0.25472 0.51540 0.25196 0.51544 0.25231 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 48 49 50 O O 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 H H H H H H H H H H H H H H H H H H H H H H H -0.205461 -0.209407 -0.288294 -0.298458 0.084423 -0.378948 -0.381041 0.344069 -0.461777 -0.446269 -0.724469 -0.450636 -0.459783 0.180327 0.183362 0.263430 0.260030 -0.348177 -0.349035 -0.362234 -0.365749 -0.222566 -0.223319 -0.237302 -0.237042 -0.226898 -0.227442 0.277242 0.237595 0.261058 0.227625 0.231166 0.223011 0.247516 0.220410 0.320532 0.253884 0.302404 0.306541 0.309167 0.274719 0.274050 0.214987 0.218427 0.232548 0.231842 0.229450 0.229605 0.232640 0.232249 0.00000 8.67871610e-02 -8.63694978e-01 -1.13686257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2206 -2.1953 -2.8896 3.6356 -118.6899 -167.5873 -158.4608 4.5977 14.3274 -15.0066 29.5561 -19.3413 -10.2148 4.5977 14.3274 -15.0066 8.3583 -215.9879 -3.0124 32.3393 -105.5639 4.9010 -7.7754 -16.2295 -58.9291 35.9948 -10764.1200 -6606.9380 -916.4961 95.3249 514.9223 133.0950 -286.5828 220.6022 -5.7496 -2797.8221 -2331.6880 -1206.9144 -44.9382 -117.5024 30.0500 0 -1239.4590233 6.069E-9 1.383E-5 21.9742354,-14.3797803,-7.5944551,3.4182659,10.6520957,-11.1570206 C01 [X(C20H23N3O4)] 0.0867872 -0.863695 -1.1368626 @ 0.000016587 0.000004444 0.000017484 0.000010944 -0.000006502 0.000001768 0.000009802 0.000010333 -0.000006948 -0.000022943 0.000003724 -0.000020576 -0.000037022 0.000000625 -0.000037282 -0.000003502 0.000047744 0.000003668 -0.000006999 0.000014886 0.000002614 -0.000003976 0.000022949 0.000012010 -0.000008501 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-0.000002633 0.000002811 0.000003768 -0.000001969 0.000001107 -0.000003613 0.000003676 0.000007677 -0.000002501 -0.000002042 0.000009635 -0.000014116 -0.000012244 0.000002378 0.000003613 0.000000949 0.000001131 -0.000006262 0.000004652 0.000002898 -0.000004345 0.000000274 0.000009533 -0.000000213 0.000007114 -0.000012325 0.000007588 -0.000004097 -0.000000458 -0.000000864 0.000006088 0.000002912 0.000000998 0.000002882 -0.000000250 -0.000007136 0.000001610 0.000003543 0.000002380 0.000000416 0.000001958 -0.000005717 0.000006684 0.000002875 0.000001805 0.000000746 346.23169999999976 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000272432 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H23N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14048.inp" -scrdir="/scratch/" chk=000272432-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 000272432 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 16 16 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 1 1 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 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 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 0 0 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 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 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| 0.000279 0.000038 0.041536 0.010918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.117053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2340.3960976470 316 740 316 98 98 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 50 50 50 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 0 0 0 346.23169999999976 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270700 0.000000 5.543484 5.576873 0.000000 5.704497 6.574973 3.951322 0.000000 1.286116 1.286162 5.063987 5.517397 0.000000 5.883406 5.209544 2.319517 4.341700 4.964433 0.000000 4.273118 5.823045 4.370939 2.320306 4.594689 5.396054 0.000000 2.479123 2.447491 4.329055 4.239282 1.581963 3.885048 3.896649 0.000000 3.501095 2.867575 3.179477 4.298678 2.490368 2.486721 4.403044 1.555741 0.000000 2.741543 3.731257 4.364276 3.146884 2.549275 4.427283 2.486015 1.543390 2.604386 0.000000 3.444402 2.919446 5.576019 5.000917 2.483782 4.570694 5.006028 1.548763 2.572266 2.542497 0.000000 4.829674 4.377455 2.811489 3.517465 3.919091 1.475623 4.431920 2.597539 1.551956 3.085839 3.235011 0.000000 3.101260 4.419480 3.589658 2.815204 3.244431 4.459249 1.476998 2.632762 3.073880 1.550043 3.969064 3.455475 0.000000 6.140042 5.725378 1.275515 4.492864 5.417728 1.384352 5.318960 4.555628 3.157556 4.886650 5.552390 2.488581 4.463092 0.000000 5.431750 6.718904 4.487598 1.277505 5.539065 5.294885 1.382248 4.514776 4.839562 3.144206 5.412331 4.408702 2.489397 5.283642 0.000000 7.488914 6.885845 2.435401 5.794291 6.742161 2.463302 6.713887 5.980021 4.504338 6.391134 6.903124 3.844668 5.916637 1.507406 6.610247 0.000000 6.662283 8.131549 5.756853 2.434209 6.912545 6.672079 2.463734 5.950588 6.346031 4.504648 6.753490 5.855318 3.846701 6.583587 1.507424 7.806797 0.000000 8.259142 7.915392 2.873173 6.229265 7.677227 3.709868 7.051190 6.984416 5.594413 7.186524 8.048379 4.965031 6.442561 2.501536 6.913892 1.418088 7.940651 0.000000 7.909736 9.198305 6.152166 2.870241 8.032012 6.977029 3.708113 6.925110 7.117686 5.583963 7.653101 6.352615 4.962386 6.852214 2.501220 7.909949 1.418198 7.931809 0.000000 8.216418 7.240017 3.704364 6.869483 7.315833 2.949269 7.891924 6.583001 5.042170 7.237136 7.285162 4.412800 6.988110 2.576002 7.781753 1.419972 9.023967 2.448238 9.107467 0.000000 6.858833 8.608672 6.847619 3.703474 7.337410 7.867432 2.953482 6.591889 7.217189 5.062321 7.373889 6.949916 4.420527 7.768195 2.576335 9.030983 1.419900 9.140293 2.448301 10.270530 0.000000 9.569325 9.098294 4.273730 7.566643 8.961359 4.893379 8.438889 8.314561 6.875279 8.582289 9.328239 6.244432 7.845982 3.810053 8.267958 2.454449 9.228236 1.410038 9.116926 2.825741 10.436787 0.000000 9.116205 10.521823 7.477403 4.270460 9.326726 8.358604 4.892756 8.264482 8.517191 6.872359 8.950228 7.756684 6.243024 8.194753 3.809843 9.182287 2.454531 9.096463 1.410023 10.391432 2.825855 10.210363 0.000000 9.532522 8.516962 4.872468 8.104990 8.654011 4.347621 9.154828 7.981633 6.435064 8.626437 8.680137 5.817452 8.301084 3.860910 9.008876 2.456663 10.178210 2.825423 10.159671 1.412247 11.442156 2.447723 11.382715 0.000000 8.223253 10.012434 8.062599 4.870719 8.737620 9.116990 4.351400 7.988712 8.602423 6.456958 8.713052 8.254451 5.824218 8.977515 3.861218 10.166929 2.456683 10.170951 2.825458 11.427196 1.412384 11.407958 2.447761 12.543603 0.000000 10.149427 9.371375 5.104160 8.411224 9.401153 5.152749 9.398873 8.756532 7.238332 9.226241 9.611631 6.605928 8.679896 4.344621 9.225040 2.838489 10.270998 2.448367 10.164465 2.449143 11.519208 1.415333 11.300667 1.414173 12.536464 0.000000 9.257875 10.891540 8.339152 5.101399 9.643071 9.336141 5.154470 8.735880 9.181230 7.249306 9.427541 8.610160 6.608639 9.167267 4.344698 10.236056 2.838573 10.151864 2.448382 11.483744 2.449323 11.305271 1.415339 12.518128 1.414231 12.437389 0.000000 3.393793 3.057226 2.528473 4.415809 2.642891 2.656418 4.204504 2.188869 1.104362 2.907131 3.510998 2.157745 2.817062 2.807498 4.796609 4.124797 6.282995 5.040347 7.085739 4.845872 7.118719 6.335995 8.471382 6.182788 8.501643 6.828270 9.103417 0.000000 3.916893 2.576683 3.860711 5.341776 2.721774 2.765492 5.488069 2.178673 1.104120 3.534903 2.721936 2.190643 4.125899 3.567663 5.933039 4.684998 7.437768 5.902648 8.184842 4.925582 8.303202 7.065396 9.587370 6.272876 9.690434 7.227840 10.269774 1.780541 0.000000 3.817724 4.549440 4.487130 2.477407 3.480375 4.258732 2.630110 2.139782 2.934479 1.105070 2.670441 2.860244 2.157429 4.865843 2.767443 6.355309 4.091709 7.175956 5.001479 7.173701 4.825463 8.561349 6.301465 8.561928 6.163191 9.180175 6.801581 3.436366 3.865422 0.000000 2.530231 3.928936 5.405682 3.850641 2.698158 5.512610 2.779200 2.170888 3.533456 1.104964 2.797013 4.143303 2.180692 5.978126 3.579548 7.480013 4.720181 8.252844 5.930635 8.318009 4.983012 9.651243 7.105055 9.708645 6.336478 10.310973 7.282770 3.829746 4.335251 1.780833 0.000000 3.396420 3.303621 6.437152 5.393882 2.754157 5.612036 5.135459 2.202587 3.535984 2.752608 1.104437 4.222935 4.263831 6.536598 5.616486 7.929247 6.829555 9.023750 7.825336 8.367511 7.259961 10.332947 9.041979 9.766901 8.557318 10.669872 9.372938 4.356814 3.746681 2.931934 2.554558 0.000000 4.390616 3.925989 5.550021 4.584923 3.463564 4.280638 5.079229 2.179361 2.835954 2.821906 1.103505 2.926420 4.228746 5.398416 5.196620 6.720900 6.490403 7.887707 7.228185 7.070383 7.241116 9.150563 8.516513 8.458731 8.527362 9.405914 9.102959 3.874849 3.067555 2.495512 3.228783 1.783982 0.000000 3.817327 2.589727 5.964752 5.947281 2.679696 4.744740 5.972511 2.195842 2.803337 3.503851 1.102554 3.621474 4.810262 5.784396 6.418563 7.007383 7.799182 8.240140 8.673327 7.198488 8.443822 9.442403 9.992890 8.549967 9.794886 9.583535 10.503515 3.747175 2.496418 3.714762 3.773330 1.794841 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4.586077 2.488392 2.674965 3.595906 3.573945 2.103861 2.847671 2.683645 2.204344 4.249233 2.835802 1.105695 3.406626 2.709013 4.835886 4.132297 5.337812 5.013550 5.955894 4.956859 6.742346 6.357598 7.242793 6.315913 7.583604 6.917147 2.240991 3.751155 2.572625 3.105312 4.787586 4.393830 4.970586 3.766371 2.220514 1.792514 0.000000 6.683721 5.757118 3.225813 5.090862 5.664266 1.019475 6.334955 4.573578 3.196040 5.241595 4.996747 2.164137 5.422251 2.086408 6.139493 2.610730 7.476288 3.960328 7.676167 2.607271 8.712935 4.939614 9.033746 3.941854 9.931408 4.934999 10.077142 3.519035 3.193928 4.981846 6.300157 6.072177 4.594952 5.026367 2.319931 2.895950 6.106096 4.574545 0.000000 4.489304 6.310196 5.102165 3.226027 5.061923 6.328556 1.019618 4.620866 5.226970 3.215044 5.744705 5.397845 2.162802 6.148533 2.084135 7.500010 2.612042 7.727323 3.957741 8.722734 2.616840 9.091074 4.938962 9.952469 3.950122 10.119526 4.938814 4.928675 6.285474 3.506841 3.234593 5.747352 5.920745 6.701442 6.068638 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2.165978 11.653338 3.434433 11.772843 4.621536 4.316472 6.903611 8.030013 7.765303 6.442085 6.461876 4.336321 4.796493 7.439642 6.008998 2.105552 8.843168 4.341960 8.561815 0.000000 6.128314 8.028803 6.939851 4.046653 6.744076 7.966398 2.697072 6.185686 6.979973 4.652805 6.980058 6.945317 4.063794 7.903982 2.826617 9.239930 2.194054 9.425173 3.449417 10.460620 1.097079 10.762477 3.922106 11.682104 2.166696 11.821144 3.434991 6.866849 8.038661 4.610581 4.383110 6.759106 6.994695 8.036191 7.406445 5.989856 4.342872 4.797074 8.852278 2.121171 8.622536 4.341609 10.573498 0.000000 10.254162 9.939893 4.930082 8.089846 9.743949 5.843468 8.885282 9.132388 7.746734 9.283038 10.219948 7.130670 8.411881 4.675287 8.698640 3.445200 9.533656 2.174080 9.353125 3.921177 10.702265 1.095442 10.349124 3.440975 11.586706 2.180362 11.424701 7.132520 8.008700 9.275781 10.329491 11.193180 10.054646 10.387777 7.880025 7.142556 8.731576 7.321346 5.959838 9.458109 2.528037 8.581995 5.017296 11.071742 0.000000 10.068117 11.365298 7.981015 4.926703 10.203693 8.788057 5.841939 9.066865 9.205779 7.738352 9.713227 8.308927 7.127154 8.606705 4.675133 9.469180 3.445423 9.312668 2.174239 10.640816 3.921356 10.331044 1.095504 11.546352 3.440997 11.404256 2.180279 9.177134 10.251552 7.095807 8.043894 9.863232 9.196959 10.732694 8.595461 7.223684 7.886462 7.130939 9.385369 5.957369 8.542089 2.528119 10.997559 5.017520 10.417263 0.000000 10.188420 8.972981 5.832202 8.970609 9.232928 5.019270 10.065338 8.586238 7.040507 9.354128 9.148224 6.457673 9.153164 4.748190 9.921104 3.447624 11.121186 3.920830 11.102299 2.175863 12.395204 3.441388 12.335536 1.095530 13.513608 2.179747 13.488164 6.885875 6.731798 9.276947 10.422997 10.249265 8.913955 8.907603 6.752817 7.071346 9.577409 8.124506 4.449310 10.889000 5.015141 10.213357 2.486294 12.619571 4.347586 12.484662 0.000000 8.593414 10.514504 8.937985 5.830794 9.229356 10.037849 5.024118 8.614023 9.344060 7.071719 9.317792 9.119287 6.466802 9.898166 4.748560 11.115197 3.447597 11.116295 3.920884 12.385339 2.175915 12.361619 3.441485 13.516737 1.095529 13.507798 2.179868 9.226769 10.420581 6.872887 6.804868 9.057347 9.209624 10.399116 9.523278 8.085409 6.760931 7.065666 10.876573 4.460056 10.232482 5.015212 12.597253 2.487278 12.524247 4.347658 14.491194 0.000000 11.199980 10.379468 6.175061 9.455521 10.452936 6.226219 10.457086 9.837745 8.312419 10.321111 10.675105 7.686707 9.758192 5.440138 10.266181 3.934134 11.269380 3.441480 11.106494 3.441588 12.519635 2.182355 12.196819 2.179786 13.499620 1.095645 13.351570 7.897317 8.261046 10.272512 11.404764 11.740124 10.463844 10.613696 8.210498 8.012605 10.122678 8.660019 5.952407 11.159499 4.360123 10.234354 4.335586 12.846646 2.513976 12.245634 2.511087 14.474578 0.000000 10.294035 11.966736 9.375341 6.172142 10.712087 10.389266 6.228127 9.819305 10.276162 8.325735 10.483249 9.686621 7.689538 10.200711 5.440258 11.225023 3.934264 11.081736 3.441478 12.476186 3.441882 12.189005 2.182313 13.472510 2.179987 13.340913 1.095692 10.194668 11.363880 7.872187 8.320163 10.396056 10.144418 11.564948 10.024383 8.588182 8.218498 8.001998 11.112364 5.956530 10.210930 4.360016 12.792203 4.336457 12.252335 2.513688 14.447206 2.511441 14.225100 0.000000 C20H23N3O4 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 0 0 0 346.23169999999976 AuxInfo=1/0/N:11,26,27,22,24,23,25,18,20,19,21,9,10,12,13,16,17,14,15,8,6,7,5,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:50O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5;s8;s8;s8;s6s9;s7s10;s3s6;s4s7;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1900183 0.1005143 0.0710189 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= 21736 NPrTT= 111321 LenC2= 17225 LenP2D= 51758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.00D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 292 292 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1238.81448454400 -1238.07050120735 0.743983336648 -1236.95594516251 1.114556044842 -1239.22020948299 -2.264264320488 -1239.34328391331 -0.123074430318 -1239.00958980709 0.333694106218 -1239.40554361365 -0.395953806554 -1239.45006758162 -0.044523967972 -1239.45790102783 -0.007833446210 -1239.45869153283 -0.000790504997 -1239.45882849323 -0.000136960399 -1239.45885537071 -0.000026877488 -1239.45899743059 -0.000142059876 -1239.45900074410 -0.000003313514 -1239.45893485901 0.000065885099 -1239.45900771850 -0.000072859493 -1239.45901291033 -0.000005191828 -1239.45901313626 -0.000000225932 -1239.45901314318 -0.000000006917 -1239.45901314352 -0.000000000349 -1239.45901314351 0.000000000016 -1239.45901314 21 1.233446025691e+03 -7.572295733685e+03 2.758994597204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 5.80D+02 9.63D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 6.17D+02 1.03D+01. 150 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 8.12D-01 7.26D-02. 150 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.70D-04 1.12D-03. 102 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 4.39D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.67D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.44D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 712 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.953 1.462 263.853 25.884 3.729 178.706 568.350 15.041 449.821 113.826 3.110 375.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7954.900S 2018-03-14T17:45:38.000+01:00 -18.80194 -18.80031 -18.73230 -18.73086 -14.19840 -14.03152 -14.02849 -10.00220 -10.00043 -9.97742 -9.93833 -9.92915 -9.92679 -9.92576 -9.92313 -9.92195 -9.91899 -9.91860 -9.91816 -9.91783 -9.91561 -9.91497 -9.91272 -9.91197 -9.90869 -9.90696 -9.90526 -1.10714 -0.95368 -0.94513 -0.94289 -0.84662 -0.84310 -0.78792 -0.78646 -0.78100 -0.70538 -0.70241 -0.68572 -0.68481 -0.67622 -0.67144 -0.63507 -0.60073 -0.60023 -0.56489 -0.56335 -0.55146 -0.55053 -0.53344 -0.53012 -0.49958 -0.49536 -0.49415 -0.47285 -0.46210 -0.45069 -0.44560 -0.44143 -0.43042 -0.42435 -0.41496 -0.41188 -0.40832 -0.40407 -0.39016 -0.38885 -0.38389 -0.38278 -0.38159 -0.37703 -0.36639 -0.36201 -0.35873 -0.35320 -0.34681 -0.34363 -0.33630 -0.32514 -0.31977 -0.31843 -0.31700 -0.31392 -0.30875 -0.30751 -0.30229 -0.30097 -0.26861 -0.24759 -0.23835 -0.23820 -0.23735 -0.23454 -0.23353 -0.21963 -0.21767 -0.20472 -0.20235 -0.12268 -0.07392 -0.07279 -0.04836 -0.04755 0.00669 0.00794 0.03383 0.04713 0.04974 0.07140 0.08821 0.09370 0.09631 0.09861 0.09989 0.10214 0.11211 0.12013 0.12349 0.12403 0.12677 0.12958 0.13237 0.13623 0.13811 0.14122 0.15235 0.15730 0.15795 0.16139 0.16447 0.16719 0.17080 0.18099 0.18479 0.19424 0.19885 0.20174 0.20282 0.20641 0.20953 0.21412 0.22078 0.22355 0.23115 0.23632 0.24505 0.25008 0.25611 0.26059 0.26389 0.26560 0.26986 0.27327 0.27565 0.28490 0.28831 0.29251 0.29708 0.30266 0.30707 0.31625 0.32116 0.32847 0.33002 0.33675 0.33981 0.34581 0.34945 0.35807 0.35995 0.36382 0.36812 0.37050 0.37517 0.37649 0.38021 0.38237 0.38397 0.38677 0.39209 0.39581 0.40181 0.40227 0.40527 0.40998 0.41279 0.42029 0.42946 0.43163 0.43554 0.44291 0.44812 0.45629 0.46179 0.46689 0.47072 0.48070 0.49129 0.49407 0.49813 0.50190 0.50947 0.52953 0.53442 0.54580 0.55012 0.56298 0.57250 0.58398 0.59168 0.59651 0.61069 0.61354 0.61766 0.61878 0.62700 0.63215 0.65491 0.65661 0.66327 0.66644 0.68188 0.69398 0.71038 0.72486 0.72794 0.73387 0.74692 0.75738 0.76044 0.78184 0.80943 0.81843 0.83075 0.84285 0.84686 0.86153 0.86783 0.87206 0.88774 0.89616 0.90337 0.92102 0.93054 0.93286 0.93619 0.94875 0.95094 0.95623 0.96889 0.97150 0.98093 1.01594 1.03189 1.03806 1.04019 1.06359 1.06927 1.09505 1.10629 1.10917 1.11422 1.13048 1.13509 1.15354 1.16516 1.17976 1.18512 1.19380 1.22168 1.24420 1.24937 1.29082 1.29921 1.30757 1.31921 1.33525 1.33788 1.37290 1.42233 1.46573 1.47559 1.48763 1.51007 1.53606 1.64577 1.69485 1.72329 1.76323 22.28101 22.29263 22.48051 22.49547 22.49787 22.54515 22.54598 22.56265 22.58467 22.59149 22.61450 22.63705 22.65507 22.66175 22.66869 22.67018 22.67114 22.68247 22.76626 22.76718 31.30270 31.49553 31.50249 41.46300 41.54532 41.56441 41.58810 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 48 49 50 O O 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 H H H H H H H H H H H H H H H H H H H H H H H -0.205456 -0.209408 -0.288291 -0.298445 0.084389 -0.378920 -0.381106 0.344213 -0.461866 -0.446206 -0.724534 -0.450740 -0.459831 0.180343 0.183422 0.263424 0.260064 -0.348170 -0.349014 -0.362225 -0.365784 -0.222574 -0.223345 -0.237311 -0.237033 -0.226887 -0.227438 0.277259 0.237609 0.261036 0.227606 0.231176 0.223021 0.247518 0.220443 0.320562 0.253882 0.302416 0.306534 0.309169 0.274724 0.274036 0.214980 0.218428 0.232555 0.231849 0.229452 0.229598 0.232633 0.232246 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 27 O O 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 -0.205456 -0.209408 -0.288291 -0.298445 0.084389 -0.072386 -0.071938 0.344213 0.053002 0.042437 -0.022819 0.090265 0.096466 0.180343 0.183422 0.263424 0.260064 -0.073446 -0.074978 -0.147245 -0.147357 0.009981 0.008504 -0.007860 -0.007435 0.005746 0.004808 0.00000 -1.29504650e-01 -8.61037842e-01 1.13480076e+00 3.13952695e+02 1.46191752e+00 2.63853177e+02 2.58835248e+01 3.72917883e+00 1.78705691e+02 -5.6250 -0.0009 -0.0007 -0.0004 4.5472 6.8947 14.0331 21.3754 24.0157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9935 21.3273 23.9596 35.7287 37.6130 41.4709 50.7643 69.3472 78.7621 94.8224 117.5918 135.8271 140.8963 154.6614 167.8444 198.5700 205.1974 225.4493 239.2237 266.6679 285.0260 294.9895 305.8470 329.7949 353.2701 361.0755 383.9154 390.2911 401.9204 402.4756 413.8512 440.2839 460.6751 495.1363 500.3328 506.2138 517.0677 570.8610 608.3158 614.5216 614.9252 663.5955 667.9542 674.3598 690.2642 691.4952 703.2648 703.4517 754.6534 766.1112 769.5070 791.3715 792.6860 817.9123 836.1072 851.9910 854.4772 856.5879 933.0167 933.3370 949.5011 976.4705 982.7022 982.8248 988.7904 989.5013 997.7828 1003.9853 1004.9396 1011.8083 1028.9952 1032.1593 1044.4953 1045.5600 1066.9826 1083.4108 1084.0896 1112.6111 1146.4502 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