Gaussian 09 GINC-KIMIK2032 CBGUSER 000210346 EM64L-G09RevD.01 11-Nov-2017 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 310.2840999999998 0 1 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,4,5,6,3,1,2/E:(1,2)(4,5)(8,9)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22784.inp" -scrdir="/scratch/" chk=000210346.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 000210346 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 8 15 50 19 20 45 9 10 22 11 23 24 12 25 26 13 27 28 14 29 30 14 31 32 33 34 16 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.0554 1.8229 1.6798 1.4247 1.4221 1.4448 1.4469 0.9716 1.4965 1.494 1.0252 1.5395 1.5408 1.1167 1.5354 1.1084 1.1077 1.5317 1.108 1.1074 1.5341 1.1071 1.11 1.5353 1.1093 1.1076 1.5336 1.1053 1.1219 1.1072 1.1055 1.5312 1.1034 1.1024 1.534 1.1097 1.1055 1.5313 1.1217 1.106 1.5369 1.107 1.1089 1.113 1.1119 1.5289 1.1169 1.1131 1.1118 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 8 2 19 19 20 3 3 3 9 9 10 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 14 14 31 12 12 12 13 13 33 3 3 3 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 15 50 20 45 45 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 102.7664 97.5568 109.885 110.0591 105.4235 106.6783 123.8078 115.8293 117.1901 112.6043 109.8637 109.5854 104.6371 113.3367 107.3551 113.2654 109.4847 108.5433 115.8055 108.5436 108.4054 108.1398 109.3756 106.1464 115.1584 108.4009 109.2031 109.4487 108.7035 105.4896 115.5663 108.4484 108.4698 109.7208 107.8775 106.368 113.9934 109.0486 108.8487 109.2058 109.3612 106.0829 114.45 109.0012 108.0139 109.8196 109.0539 106.1632 111.9157 108.9139 110.3159 109.3479 110.4169 105.7264 103.6779 108.5801 110.0542 112.1335 112.4126 109.7652 111.1235 108.7925 109.7784 109.625 110.8507 106.5435 111.6763 108.2586 110.0734 110.4762 110.3113 105.8631 110.873 109.9882 110.3128 110.3416 109.5183 105.6813 109.0747 108.0367 112.9924 109.9793 110.2529 106.4343 107.0384 113.4895 109.1354 110.7987 110.2812 106.1067 109.8166 106.9215 111.183 111.0176 111.8994 105.833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 21 21 21 2 2 2 1 5 6 15 15 15 8 8 8 20 20 20 45 45 45 19 19 19 45 45 45 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 8 8 8 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 9 10 22 16 35 36 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 49 71.7819 -178.7505 -39.1126 -81.0308 158.4311 43.3597 133.9087 20.7966 -112.4547 170.3541 -65.7774 54.0709 172.5295 -68.0713 52.094 -178.3081 62.1663 -55.3102 -55.863 -175.3886 67.1349 -90.4015 32.1549 150.2527 146.9968 -90.4467 27.6511 37.6411 -84.1591 160.9586 -86.2731 151.9267 37.0443 152.4401 30.6398 -84.2425 -47.2941 -170.2457 75.3039 71.7225 -51.2291 -165.6796 -166.4623 70.5861 -43.8644 37.6409 161.2771 -83.5957 159.6561 -76.7077 38.4195 -85.1666 38.4697 153.5969 -55.6879 66.6299 -178.0578 66.7035 -170.9787 -55.6664 -178.5528 -56.235 59.0773 40.787 164.1878 -80.8783 -82.179 41.2218 156.1557 162.3422 -74.257 40.6769 74.7981 -164.1814 -48.5629 -47.4333 73.5872 -170.7944 -163.1135 -42.093 73.5254 -90.7562 148.4749 32.5479 146.284 25.5151 -90.412 30.3375 -90.4314 153.6415 -65.1027 55.6808 171.9121 177.9607 -61.2558 54.9756 53.7215 174.5051 -69.2636 173.3547 51.5162 -63.7615 53.0628 -68.7757 175.9466 -64.2791 173.8824 58.6047 179.7805 -57.904 58.2845 -59.6685 62.647 178.8355 57.0324 179.3479 -64.4636 -177.0871 -58.7728 58.2932 60.8035 179.1177 -63.8162 -55.1256 63.1887 -179.7453 -176.8026 -58.7759 59.2233 58.9793 177.006 -64.9948 -58.1981 59.8286 177.8278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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= 18528 NPrTT= 89779 LenC2= 14863 LenP2D= 44551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.93D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00160 0.00230 0.00285 0.00318 0.00352 0.00372 0.00397 0.00449 0.00483 0.00529 0.00611 0.00695 0.00800 0.00995 0.01077 0.01648 0.01831 0.01949 0.03136 0.03268 0.03406 0.03512 0.03544 0.03862 0.04222 0.04245 0.04440 0.04489 0.04607 0.04649 0.04720 0.04753 0.04801 0.04823 0.04833 0.05037 0.05229 0.05399 0.05437 0.05625 0.05674 0.05792 0.05909 0.06106 0.06655 0.06827 0.07402 0.07425 0.08265 0.08320 0.08412 0.08492 0.08714 0.08843 0.08859 0.08905 0.09027 0.09041 0.09122 0.09375 0.11302 0.11606 0.12184 0.12274 0.12301 0.12415 0.12429 0.12705 0.12796 0.12960 0.13211 0.13668 0.13953 0.14447 0.14746 0.15023 0.15601 0.16284 0.16892 0.17895 0.20368 0.20641 0.21091 0.21385 0.21746 0.21803 0.21927 0.22152 0.22197 0.22404 0.22782 0.23377 0.24113 0.25624 0.26306 0.27467 0.27825 0.28192 0.28795 0.28809 0.28858 0.28982 0.29104 0.29258 0.29444 0.29862 0.30425 0.31238 0.31501 0.32025 0.32206 0.32286 0.32342 0.32386 0.32439 0.32558 0.32598 0.32677 0.32697 0.32737 0.32771 0.32828 0.32831 0.32859 0.32890 0.32892 0.32922 0.32938 0.33024 0.33073 0.33087 0.33134 0.33246 0.33363 0.33567 0.33754 0.34991 0.37762 0.38848 0.43531 0.53087 0.66965 1.07922 RFO step: Lambda=-3.05546646D-08. 1 2 3 0.00093941 0.00000117 0.00000000 0.00000042 0.00000016 0.00000016 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 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1.87772 1.91719 1.85523 2.03841 1.85981 1.90422 1.91009 1.89528 1.84668 2.04684 1.86548 1.89430 1.90933 1.88198 1.85738 2.02299 1.90524 1.87927 1.88335 1.90877 1.85755 2.03071 1.88465 1.89563 1.90901 1.87688 1.85988 1.97503 1.88219 1.92354 1.89450 1.93082 1.85277 1.87723 1.91410 1.93017 1.93106 1.92534 1.88631 1.97343 1.89255 1.89360 1.91470 1.91603 1.87053 1.96613 1.89588 1.90672 1.92049 1.90966 1.86199 1.96095 1.90263 1.92463 1.90901 1.90127 1.86273 1.95277 1.89594 1.94067 1.91273 1.91132 1.84727 1.91037 1.97162 1.90322 1.88418 1.91568 1.87816 1.96520 1.90469 1.85541 1.95587 1.89223 1.88608 1.94793 -2.35147 0.01070 -2.00773 2.09203 0.06179 2.70032 0.54906 -1.68329 2.90972 -1.16231 0.89023 -2.97715 -0.87610 1.20256 2.93858 0.82473 -1.20127 -0.69884 -2.81268 1.44449 -1.37176 0.72817 2.81555 2.27169 -1.91157 0.17581 0.74976 -1.37855 2.90873 -1.45623 2.69865 0.70274 2.76826 0.63996 -1.35595 -0.96736 -3.10755 1.18924 1.17862 -0.96157 -2.94796 -3.03255 1.11045 -0.87594 0.72908 2.87863 -1.40765 2.86621 -1.26743 0.72948 -1.40462 0.74493 2.74185 -0.95611 1.17411 -3.09933 1.15781 -2.99516 -0.98541 -3.11729 -0.98707 1.02268 0.58975 2.74299 -1.52982 -1.53726 0.61598 2.62636 2.73280 -1.39714 0.61323 1.28020 -2.90728 -0.89201 -0.86160 1.23411 -3.03380 -2.87537 -0.77966 1.23561 -1.46347 2.73105 0.70477 2.67915 0.59049 -1.43579 0.66599 -1.42267 2.83424 -1.09671 1.03064 3.05669 3.09618 -1.05966 0.96639 1.00981 3.13716 -1.11998 3.11060 0.97836 -1.04645 0.99573 -1.13651 3.12187 -1.05541 3.09553 1.07072 3.12026 -1.04392 0.99565 -1.04463 1.07438 3.11395 0.99579 3.11480 -1.12881 3.08592 -1.09317 0.92600 0.97057 3.07466 -1.18935 -1.05940 1.04470 3.06387 -3.13121 -0.97598 1.10416 0.99946 -3.12850 -1.04837 -1.04298 1.11225 -3.09080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.005301 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.634236e-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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 8 15 50 19 20 45 9 10 22 11 23 24 12 25 26 13 27 28 14 29 30 14 31 32 33 34 16 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.5189 1.8574 1.8646 1.6209 1.6295 1.4779 1.4679 1.0038 1.4675 1.4561 1.0217 1.5448 1.5516 1.1172 1.5524 1.1074 1.108 1.5455 1.1098 1.1093 1.553 1.1092 1.1059 1.5501 1.109 1.109 1.5502 1.1086 1.1071 1.1084 1.1102 1.5339 1.1138 1.1127 1.5447 1.1079 1.1094 1.544 1.1067 1.1102 1.5409 1.1114 1.1079 1.1093 1.1173 1.5616 1.1116 1.104 1.104 1.1127 -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 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 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 8 2 19 19 20 3 3 3 9 9 10 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 14 14 31 12 12 12 13 13 33 3 3 3 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 15 50 20 45 45 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 94.3305 97.6421 118.9056 105.2889 106.4886 107.9157 118.2423 114.2481 106.4817 119.7917 116.3699 117.6125 107.0752 113.5054 107.7095 114.0017 107.7983 106.4586 117.0318 108.5614 107.027 107.5871 109.8437 106.2946 116.7986 106.5555 109.1036 109.4394 108.5885 105.8075 117.27 106.8874 108.5384 109.3972 107.8272 106.4215 115.9073 109.1644 107.6722 107.9078 109.3662 106.4291 116.3418 107.9831 108.6069 109.3841 107.5401 106.5691 113.1527 107.8424 110.2113 108.5533 110.6285 106.1565 107.5596 109.6718 110.5879 110.6418 110.3115 108.0777 113.0686 108.4364 108.4935 109.7045 109.7825 107.1721 112.6521 108.6262 109.2487 110.036 109.413 106.6832 112.349 109.0142 110.2747 109.3806 108.9343 106.727 111.8906 108.6286 111.1944 109.5907 109.5042 105.8405 109.4605 112.9696 109.0453 107.9513 109.7593 107.6076 112.5874 109.1346 106.306 112.0676 108.4134 108.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 21 21 21 2 2 2 1 5 6 15 15 15 8 8 8 20 20 20 45 45 45 19 19 19 45 45 45 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 8 8 8 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 9 10 22 16 35 36 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 111.6433 -134.703 0.6389 -115.0438 119.8535 3.5205 154.7085 31.4559 -96.4479 166.738 -66.5626 51.0319 -170.5757 -50.1913 68.9071 168.2766 47.1602 -68.922 -40.0903 -161.2067 82.7111 -78.5959 41.7219 161.3184 130.1152 -109.567 10.0295 42.984 -78.9642 166.6818 -83.4209 154.6309 40.2769 158.631 36.6828 -77.6713 -55.4366 -178.0613 68.1285 67.5306 -55.0941 -168.9044 -173.7555 63.6199 -50.1904 41.7167 164.8761 -80.7044 164.1698 -72.6708 41.7487 -80.5336 42.6258 157.0453 -54.7639 67.2894 -177.5611 66.3536 -171.5931 -56.4436 -178.5927 -56.5394 58.6101 33.8632 157.2368 -87.5724 -88.0058 35.3677 150.5586 156.6496 -79.9768 35.214 73.3348 -166.5866 -51.1188 -49.3828 70.6958 -173.8364 -164.7639 -44.6853 70.7825 -83.8941 156.4341 40.3322 153.4616 33.7898 -82.3121 38.1048 -81.567 162.3311 -62.8096 59.0794 175.1616 177.4207 -60.6903 55.392 57.8818 179.7708 -64.147 178.2445 56.0749 -59.9384 57.07 -65.0996 178.8872 -60.4521 177.3784 61.3651 178.7888 -59.8001 57.061 -59.8403 61.5708 178.432 57.0647 178.4758 -64.6631 176.8238 -62.6182 53.0673 55.6225 176.1804 -68.1341 -60.6876 59.8704 175.5559 -179.3969 -55.9111 63.2808 57.2674 -179.2467 -60.0549 -59.7492 63.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2840999999998 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,4,5,6,3,1,2/E:(1,2)(4,5)(8,9)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055404 0.000000 9.861275 9.548556 0.000000 2.820347 1.679755 8.849842 0.000000 2.871675 1.424704 10.861030 2.474729 0.000000 2.872639 1.422074 8.740668 2.492989 2.511311 0.000000 4.068638 4.870333 6.473630 4.419789 6.213272 4.788990 0.000000 10.894726 10.363385 1.444816 9.650344 11.610053 9.488842 7.739136 0.000000 11.264642 10.660118 2.362587 9.732276 11.841973 9.929332 8.123776 1.539533 0.000000 10.690657 9.941101 2.495085 9.376780 11.124854 8.934601 7.983108 1.540840 2.572610 0.000000 10.211652 9.606331 2.724897 8.533077 10.751263 9.024922 7.164214 2.604913 1.535389 3.404840 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9.643876 5.287817 5.219871 4.107025 3.824134 4.322294 3.886052 4.323435 2.542994 2.394642 2.351195 2.625917 0.000000 12.074931 11.119120 4.228962 10.912954 12.275255 9.730411 9.433638 3.396069 2.967770 2.829485 2.780459 2.196408 2.201886 1.110164 5.350090 6.445392 6.331644 7.717749 8.045198 10.227526 10.816783 4.289429 4.015399 2.569611 2.704427 3.848369 2.942558 3.835585 3.091780 2.599773 2.686127 3.075628 1.773675 0.000000 10.698717 10.489774 2.120334 11.160948 11.664823 8.954038 7.246593 2.665985 4.005344 3.378234 4.881742 4.389530 5.218133 5.408403 1.113760 2.190380 3.532067 4.756488 6.068203 8.557783 8.935995 2.346675 4.109932 4.733646 4.166684 2.987421 5.889986 4.788273 4.118460 5.116580 6.272512 4.735815 6.294325 5.881397 0.000000 9.616675 9.083889 2.131032 9.739782 10.188430 7.496418 6.609161 2.823493 4.249207 2.846129 4.764969 3.295714 4.539002 4.508165 1.112654 2.185332 2.812344 4.259843 5.268153 7.751357 7.966079 3.105574 4.765692 4.916047 3.876520 2.347013 5.846504 4.814787 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3.498565 5.253214 4.317548 2.694267 5.084469 5.549477 3.806238 3.100441 2.535203 3.089715 0.000000 7.041300 6.690915 3.378231 7.366702 7.933494 5.180843 4.164288 4.639027 5.614945 4.819885 5.415783 4.520220 4.833533 5.264085 2.813712 2.179281 1.110162 2.180768 2.783770 5.194499 5.396959 5.238531 6.116788 6.479985 5.929582 4.650158 6.488237 5.114503 3.492957 5.181705 5.504795 3.781171 5.587073 6.264453 3.817657 2.600558 3.096778 2.523134 1.778368 0.000000 6.784976 7.511801 4.473367 8.061126 8.974939 6.427104 2.716165 5.943760 6.460360 6.811990 6.074917 6.792903 6.062793 7.106373 4.224724 2.807902 2.176517 1.111405 2.178616 4.151133 5.001744 6.367925 6.490987 7.541783 7.843061 6.864486 6.993353 5.248369 5.956927 7.707517 6.519383 5.094646 7.580023 7.984343 4.917897 4.786520 2.575683 3.176287 2.523326 3.094503 0.000000 6.188983 6.728963 4.977746 7.650695 8.023926 5.545795 2.746975 6.419541 7.275317 6.991132 7.067925 6.939321 6.822470 7.565407 4.248491 2.804585 2.190168 1.107909 2.170231 4.061206 4.335691 6.781510 7.450468 8.288301 8.078393 6.781898 8.089658 6.428700 5.976476 7.680968 7.386619 5.768766 7.955162 8.518724 4.914842 4.482016 3.110460 2.604275 3.105439 2.553568 1.780862 0.000000 4.498761 4.554903 5.639348 5.249049 5.986073 3.343657 2.103403 6.974592 7.658277 7.212867 7.049326 6.616905 6.320327 6.998438 5.292998 4.251651 2.829960 2.179794 1.109345 2.715513 2.876038 7.663601 8.105137 8.574690 8.306347 7.165037 7.988428 6.542491 5.546996 7.230013 6.606446 5.221730 7.043424 8.075659 6.264621 5.195659 4.790019 4.427713 3.201238 2.595339 3.095858 2.500958 0.000000 5.321262 5.621770 5.119538 5.791336 7.185054 4.612321 2.141823 6.451204 6.801002 6.933648 5.957058 6.338642 5.370670 6.370371 5.208642 4.215638 2.756140 2.184585 1.117261 2.910064 3.847471 7.225573 7.162654 7.761162 7.971816 7.143734 6.782621 5.305993 5.398781 7.130329 5.497826 4.339521 6.479064 7.386027 6.214730 5.380167 4.445030 4.765393 2.546698 3.043598 2.568456 3.094623 1.776387 0.000000 4.861579 6.242776 6.762814 6.743639 7.733455 5.639293 1.021679 8.221040 8.629655 8.947944 7.965544 8.643837 7.716678 8.806550 6.546024 5.136075 4.137062 2.666251 2.128220 2.131414 3.272152 8.754697 8.721363 9.690717 10.004846 9.017585 8.778962 7.110313 7.703378 9.476823 7.903817 6.713130 9.044348 9.770596 7.310069 6.917587 5.034412 5.307401 4.400612 4.660362 2.467745 2.910713 2.990578 2.662287 0.000000 2.991619 4.029349 7.828938 4.050040 5.619050 3.832483 2.149200 9.151210 9.472860 9.522968 8.508508 8.763852 7.792768 8.729439 7.799979 6.684558 5.253242 4.243996 2.753689 1.111614 2.178137 9.933278 9.838308 10.403728 10.562698 9.679896 9.227161 7.852173 7.777188 9.419993 7.697578 6.816805 8.612550 9.771872 8.781883 7.860315 6.907296 6.984310 5.246564 5.310173 4.570076 4.673781 2.865660 2.720706 2.841365 0.000000 3.039444 4.969865 8.652097 5.305651 6.398434 4.978059 2.094780 10.066995 10.430217 10.605736 9.575617 10.038651 9.071179 10.095305 8.477129 7.154166 5.931669 4.585244 3.421767 1.104028 2.196164 10.719972 10.643614 11.437015 11.669960 10.691987 10.317049 8.791377 9.043016 10.757871 9.058899 8.074479 10.104831 11.117250 9.337968 8.666398 7.212082 7.290571 6.113700 6.158297 4.671787 4.746956 3.767089 3.755211 2.300312 1.788027 0.000000 2.452124 3.976192 8.704643 5.191055 5.096343 3.797060 2.723208 10.109234 10.827849 10.411876 10.235380 9.891128 9.595300 10.314278 8.137293 6.842821 5.740488 4.504907 3.597973 2.225498 1.104013 10.668039 11.146787 11.795878 11.518242 10.237550 11.144066 9.600196 8.803861 10.442214 9.803163 8.504615 10.311870 11.393862 8.933231 8.084819 7.194757 6.634064 6.306881 5.613014 5.038544 4.150685 3.319208 4.436647 3.342721 3.115527 2.589638 0.000000 2.418321 2.768407 7.869175 3.902394 4.144511 2.158613 2.728934 9.180708 9.878175 9.299720 9.203645 8.585940 8.360550 8.957950 7.427794 6.347231 5.027400 4.143176 2.942489 2.185008 1.112665 9.864335 10.346199 10.767903 10.386438 9.179896 10.096569 8.701840 7.493036 9.057256 8.516315 7.287672 8.831666 10.059665 8.351763 7.223587 6.874780 6.307876 5.445366 4.674671 4.915690 4.074878 2.247225 3.556694 3.693804 2.491234 3.100341 1.794142 0.000000 4.204342 2.355076 10.666096 1.003773 2.756623 3.269814 6.764422 11.645603 12.068659 11.354359 11.060913 10.116894 9.781117 10.085784 10.619717 9.986300 8.495680 8.126471 6.706442 5.703685 5.130594 12.581647 12.797501 12.704129 12.267730 11.435662 11.691577 10.842521 9.194892 10.273040 9.511113 8.983574 9.450323 11.116518 11.686588 10.179865 10.621894 10.214246 8.450625 7.921781 8.878683 8.417509 5.986397 6.568159 7.687065 5.015231 6.306178 6.059792 4.712417 0.000000 0.3710974 0.0691094 0.0637654 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= 273 273 273 273 273 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 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= 18528 NPrTT= 89779 LenC2= 14159 LenP2D= 41873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.04D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 269 269 269 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.19230998220 -1699.93504682779 0.257263154409 -1700.76283906401 -0.827792236219 -1700.98409806103 -0.221258997017 -1700.99341913559 -0.009321074555 -1701.01642425825 -0.023005122665 -1701.01867250920 -0.002248250945 -1701.01893865333 -0.000266144138 -1701.01897921461 -0.000040561276 -1701.01898318080 -0.000003966194 -1701.01902625655 -0.000043075750 -1701.01902705221 -0.000000795654 -1701.01902696730 0.000000084904 -1701.01902720633 -0.000000239028 -1701.01902722904 -0.000000022706 -1701.01902722974 -0.000000000697 -1701.01902722986 -0.000000000121 -1701.01902722985 0.000000000010 -1701.01902723 18 1.696613277646e+03 -8.181141391736e+03 2.694699375605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12736318e+00 -2.33613893e-01 -9.05760005e-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 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062956223 -0.051986132 -0.042723668 0.013717242 -0.016387532 -0.115722569 -0.004698501 0.001228346 -0.007054391 0.042673635 0.015619857 -0.045443221 -0.158347902 0.131240269 0.071261048 0.143211381 -0.087910784 0.139810552 -0.000722189 0.014642223 0.006140278 0.009842924 0.004218876 -0.001597367 0.014203809 0.001640620 -0.000274156 0.003699471 -0.005637118 0.007270979 -0.004297005 -0.000806431 -0.011622708 -0.002691756 -0.000976979 0.007003555 -0.010723557 -0.002260171 -0.006339260 -0.007072804 0.004455391 0.003723264 -0.002311534 -0.001343429 -0.009192882 0.002373772 -0.005952140 0.003253962 0.004386848 0.005214722 -0.004403398 -0.003047245 0.000660121 0.006431563 -0.007154730 -0.011640252 -0.003608404 0.008443549 -0.004996641 -0.010491131 0.016994405 -0.013582112 -0.001234623 0.002623093 0.003083811 0.002480367 -0.000166242 0.000770945 0.000404926 0.001144951 -0.001354328 0.000606621 0.001132015 -0.000110690 -0.001475867 0.000343605 -0.001123384 0.001383295 0.001360715 0.000977174 -0.000015745 0.000361895 0.001705063 0.001510955 -0.000081071 0.002438225 0.000275345 0.001337781 -0.000977268 0.001313103 -0.000363893 0.002628065 -0.001641127 0.007365571 0.014947005 0.002072513 -0.000867203 -0.000559943 0.000749623 0.002144187 0.001410123 0.001068675 0.002897359 -0.006675108 0.001326503 -0.002946683 -0.004068849 0.004600732 0.001535019 0.000560945 0.001915791 -0.001562326 -0.001874332 0.001253251 -0.006811991 -0.012612842 -0.000886514 -0.001480941 -0.001785026 0.002187155 0.000811047 0.002472071 -0.001777782 -0.001442975 0.001206648 0.001257482 0.001762514 -0.000275726 -0.003391561 0.000486628 0.002799740 -0.001620421 0.002563685 -0.002122044 -0.004631979 -0.000506763 -0.004552899 0.000050814 0.000617348 -0.002578945 0.004420021 -0.001265909 0.006159238 -0.000114234 -0.003469727 0.004019378 -0.001448496 -0.003045279 0.020052246 0.002939130 0.158347902 0.028898506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1701.13924193874 -1701.13925421464 -0.000012275898 -1701.13919777862 0.000056436018 -1701.13925145367 -0.000053675048 -1701.13925201130 -0.000000557632 -1701.13925513247 -0.000003121174 -1701.13925517324 -0.000000040764 -1701.13925518054 -0.000000007306 -1701.13925518414 -0.000000003594 -1701.13925518534 -0.000000001209 -1701.13925518535 -0.000000000008 -1701.13925518540 -0.000000000048 -1701.13925519 12 1.694410688269e+03 -7.920459028237e+03 2.566487863619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.14077 1.17431 0.81421 0.72537 0.63092 0.89742 0.88948 0.86985 0.20043 0.15001 0.11439 1.17432 0.81424 0.72600 0.61082 0.88042 0.87829 0.88741 0.10032 0.13475 0.18040 1.17432 0.81424 0.72537 0.61855 0.89559 0.85530 0.89824 0.16882 0.06307 0.16591 1.17431 0.81423 0.72443 0.63255 0.88628 0.91058 0.85282 0.18705 0.16438 0.05729 1.17432 0.81425 0.72443 0.62735 0.90765 0.87759 0.86413 0.15861 0.13494 0.07145 1.17442 0.81415 0.74313 0.62043 0.89474 0.78607 0.89888 0.10427 0.07661 0.14530 1.17429 0.81418 0.72466 0.62619 0.86666 0.88755 0.90782 0.06763 0.16019 0.17597 1.17428 0.81426 0.72335 0.61707 0.86341 0.89645 0.90016 0.05662 0.14658 0.15461 1.17429 0.81421 0.72344 0.62575 0.87181 0.88538 0.90207 0.07876 0.14712 0.17267 1.17433 0.81425 0.73159 0.63161 0.83376 0.90863 0.88756 0.05612 0.14870 0.16394 1.17435 0.81429 0.73459 0.60483 0.81124 0.90885 0.90412 0.06432 0.17029 0.13426 1.17438 0.81414 0.72253 0.79959 0.81342 0.91423 0.90857 0.13088 0.25163 0.18856 0.51838 0.31346 0.51488 0.28241 0.51438 0.28986 0.51238 0.28632 0.51595 0.27794 0.51575 0.29360 0.51461 0.27569 0.51333 0.28531 0.51488 0.29118 0.51597 0.29495 0.51409 0.27404 0.51540 0.29512 0.51368 0.30119 0.51553 0.29645 0.51543 0.30196 0.51159 0.28337 0.51185 0.29895 0.51111 0.26744 0.51275 0.30066 0.51290 0.30141 0.51248 0.27454 0.51278 0.25773 0.51086 0.27491 0.49922 0.21073 0.50950 0.25958 0.51470 0.25642 0.50574 0.20551 0.49370 0.18376 0.47401 0.14961 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 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.086701 0.973646 -0.301405 -0.562271 -0.507349 -0.513005 -0.311515 0.082624 -0.459079 -0.466375 -0.386975 -0.379417 -0.403937 -0.354710 -0.258005 -0.405144 -0.346790 -0.395512 -0.350483 -0.321131 -0.717931 0.168159 0.202713 0.195760 0.201301 0.206109 0.190653 0.209701 0.201363 0.193933 0.189084 0.211870 0.189475 0.185123 0.188026 0.182617 0.205036 0.189194 0.221452 0.186591 0.185697 0.212980 0.229484 0.214231 0.290053 0.230914 0.228875 0.288752 0.322539 0.376378 0.00000 1.79542161e+00 -7.34886871e-01 -1.27160147e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5635 -1.8679 -3.2321 5.8958 -168.1980 -137.2005 -145.6051 0.3152 21.1232 5.6614 -17.8635 13.1341 4.7294 0.3152 21.1232 5.6614 402.8977 -41.7149 -162.0658 17.9652 -32.9553 -110.5378 66.5433 -21.8265 -11.2109 -32.9438 -19196.7866 -1970.1901 -1929.5507 239.2382 905.9226 37.4366 -304.9265 468.0357 -352.6475 -3127.4960 -3549.9301 -593.4739 -14.0029 -62.8237 57.9013 0 -1701.1392552 1.457E-9 1.281E-5 -13.2810595,9.7648561,3.5162034,0.2343145,15.7045685,4.2091076 C01 [X(C14H29N1O4S2)] 1.7954216 -0.7348869 -1.2716015 @ -0.000035872 -0.000033958 -0.000032044 -0.000007261 0.000002659 0.000068129 -0.000003131 -0.000007210 0.000017205 0.000007849 0.000021208 0.000014262 0.000005180 -0.000020205 -0.000003101 0.000007206 -0.000001020 0.000001814 0.000018216 -0.000030173 -0.000008539 -0.000004927 -0.000001928 -0.000015973 -0.000001137 0.000009555 -0.000003773 0.000002013 0.000003369 0.000003260 -0.000006098 -0.000009553 0.000005498 0.000006033 -0.000002037 -0.000002508 0.000016312 0.000005693 -0.000000814 -0.000010762 -0.000008496 0.000000051 0.000009218 0.000015905 -0.000008681 -0.000000841 0.000000649 -0.000004949 -0.000002581 -0.000005768 -0.000001106 -0.000004289 0.000007568 0.000002987 0.000025505 0.000007586 0.000013287 -0.000057760 0.000016147 0.000031993 0.000045712 0.000019652 -0.000048380 0.000003419 0.000006144 -0.000005594 -0.000001322 0.000004130 -0.000003092 -0.000002638 0.000002671 0.000003049 -0.000001049 0.000002357 -0.000000471 0.000005825 -0.000002087 -0.000004065 -0.000002969 0.000003540 -0.000005243 -0.000000371 0.000000222 -0.000001214 0.000004448 -0.000001531 -0.000001894 -0.000001201 0.000001697 0.000000464 -0.000002224 0.000004937 0.000004201 -0.000008736 0.000007766 -0.000000260 -0.000003875 0.000002605 0.000000458 -0.000002725 0.000001413 -0.000000640 0.000000891 -0.000000173 -0.000005673 0.000003803 0.000000883 -0.000001918 -0.000001007 0.000004421 -0.000006212 0.000003511 0.000003096 -0.000001536 0.000001555 0.000000982 -0.000000691 0.000003671 -0.000000213 -0.000002088 -0.000001692 0.000002867 -0.000002993 0.000003699 -0.000002146 -0.000003140 -0.000003510 -0.000005014 0.000001043 -0.000006431 0.000004081 0.000002855 0.000000186 -0.000003385 -0.000003137 0.000005783 -0.000011048 0.000001177 -0.000001145 -0.000002111 -0.000001341 -0.000010355 0.000000685 0.000007461 0.000002471 -0.000009903 0.000012459 0.000003401 -0.000006524 -0.000010582 310.2840999999998 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,3,1;4,5,6,2/E:(1,2)(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210346 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H29NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,3,1;4,5,6,2/E:(1,2)(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23949.inp" -scrdir="/scratch/" chk=000210346-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 000210346 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000239 0.000070 0.077284 0.024374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.820221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.4211819441 284 644 284 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 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 0 310.2840999999998 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,3,1;4,5,6,2/E:(1,2)(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518897 0.000000 10.113015 9.822220 0.000000 3.327289 1.864621 10.157186 0.000000 3.594306 1.620868 11.123554 2.796362 0.000000 3.341368 1.629503 8.339430 2.828678 2.789648 0.000000 4.141508 5.286546 6.649529 5.843609 6.788190 4.622195 0.000000 11.434292 10.959970 1.477909 11.219183 12.203654 9.446082 8.088301 0.000000 11.994756 11.599300 2.431337 11.634075 12.924397 10.171982 8.573813 1.544809 0.000000 11.587823 10.780619 2.533904 11.049734 11.889608 9.221242 8.649861 1.551562 2.596862 0.000000 11.159895 10.787161 2.873195 10.621323 12.171118 9.466936 7.879610 2.641247 1.552388 3.431453 0.000000 10.779368 9.767000 3.109931 9.886591 10.849029 8.251985 8.213197 2.637849 3.268360 1.545519 3.414914 0.000000 10.296841 9.656386 3.164681 9.425916 10.975261 8.337594 7.439645 3.124183 2.651557 3.296084 1.552957 2.587567 0.000000 10.980399 10.022896 3.668154 9.859864 11.190968 8.626823 8.417293 3.189627 3.060291 2.623878 2.636540 1.550067 1.550225 0.000000 9.770918 9.498601 1.467876 10.098752 10.708817 7.966868 6.395024 2.474016 3.773885 3.096526 4.333578 3.753213 4.433205 4.713068 0.000000 8.629384 8.671652 2.421992 9.358991 9.948527 7.232122 5.062904 3.779151 4.807979 4.520081 5.030214 4.900305 5.090465 5.677556 1.533888 0.000000 7.290635 7.273062 2.971097 7.854978 8.620133 5.868527 3.864331 4.396181 5.222141 4.931884 4.997905 4.822850 4.691435 5.396133 2.568221 1.544708 0.000000 6.238444 6.693101 4.365227 7.359033 8.103312 5.494211 2.492857 5.831491 6.522952 6.465856 6.154195 6.314224 5.894865 6.762301 3.943510 2.570423 1.543977 0.000000 4.913706 5.379768 5.349639 5.897970 6.881863 4.330529 1.467514 6.756084 7.306384 7.226272 6.654050 6.755244 6.125217 7.014937 5.130951 3.943422 2.562758 1.540945 0.000000 2.848933 4.296735 7.850012 4.729837 5.806408 4.044925 1.456057 9.244178 9.678609 9.683223 8.850251 9.066654 8.245549 9.180614 7.649892 6.396730 5.084294 3.850608 2.529232 0.000000 1.857358 3.240550 8.458326 4.221552 4.581734 3.101566 2.464490 9.828751 10.452376 10.083683 9.734771 9.428895 8.997739 9.728879 8.046653 6.836725 5.561160 4.431162 3.219899 1.561592 0.000000 12.158017 11.765530 2.106404 12.133747 12.987000 10.230149 8.693489 1.117224 2.165577 2.153551 3.535677 3.545201 4.216034 4.224736 2.644173 4.001017 4.944873 6.322764 7.416346 9.929455 10.485731 0.000000 12.433454 12.236864 2.822253 12.300689 13.610063 10.835764 8.793488 2.168413 1.107441 3.491894 2.162233 4.330521 3.546291 4.146923 4.072845 4.961965 5.555551 6.724586 7.627961 9.974027 10.832796 2.335568 0.000000 12.891390 12.350158 3.366913 12.335295 13.625165 10.907698 9.594573 2.148618 1.108014 2.663085 2.192119 3.357441 3.080301 3.050606 4.597740 5.775739 6.197368 7.552737 8.292318 10.657749 11.392120 2.580731 1.772763 0.000000 12.659077 11.793800 3.447949 12.003547 12.876843 10.241086 9.727531 2.149502 2.763326 1.109818 3.780320 2.182207 3.807936 2.930510 4.076130 5.539975 6.020106 7.546411 8.307832 10.755084 11.176263 2.457255 3.607942 2.375825 0.000000 11.535082 10.692059 2.854359 11.138506 11.718171 9.089871 8.687878 2.182769 3.529919 1.109300 4.428039 2.170761 4.240711 3.552237 2.854601 4.330054 4.892256 6.422650 7.272871 9.744922 9.999866 2.405546 4.281418 3.657613 1.770021 0.000000 11.953580 11.582302 3.947171 11.276505 12.976642 10.321769 8.727534 3.532583 2.154209 4.229995 1.109196 4.178489 2.187727 3.119529 5.412107 6.106995 6.056644 7.140884 7.560190 9.638554 10.595857 4.311385 2.540495 2.377108 4.343394 5.290419 0.000000 10.595839 10.458496 2.793822 10.315903 11.911145 9.194589 7.124172 3.052599 2.173584 4.112844 1.105859 4.145081 2.164746 3.518109 4.203578 4.585459 4.506777 5.476382 6.002787 8.141608 9.130718 3.849698 2.360831 3.065430 4.621895 4.980082 1.773915 0.000000 9.709897 8.722906 2.871739 8.927087 9.820835 7.190177 7.217442 2.950035 3.761970 2.178066 3.710050 1.109040 2.727615 2.165610 3.283410 4.199947 3.914596 5.374969 5.751536 8.047946 8.350133 3.878622 4.742443 4.123546 3.091188 2.471927 4.618753 4.187275 0.000000 11.238204 10.005582 4.122822 10.143269 10.957905 8.486801 8.970257 3.553050 4.218431 2.158534 4.428860 1.109041 3.520194 2.184672 4.559305 5.741508 5.650958 7.133030 7.504032 9.744523 9.972438 4.308563 5.283172 4.104218 2.461460 2.462426 5.081955 5.222054 1.776425 0.000000 10.269508 9.623356 4.186010 9.180667 10.961894 8.426720 7.616889 4.206438 3.534563 4.355996 2.168823 3.490091 1.108626 2.184734 5.448483 5.947867 5.355756 6.388904 6.390572 8.277229 9.108409 5.280212 4.320872 3.863718 4.780105 5.307607 2.351848 2.612200 3.592004 4.277796 0.000000 9.274949 8.693552 2.721255 8.575281 10.035667 7.349711 6.392743 3.166756 3.119844 3.396921 2.175886 2.644727 1.107094 2.159471 3.804606 4.244882 3.659823 4.843169 5.047591 7.218849 7.929918 4.259012 3.928883 3.784663 4.174524 4.135337 3.046501 2.333071 2.322414 3.625762 1.776153 0.000000 10.744761 9.598810 4.580043 9.313288 10.701188 8.267030 8.559265 4.248400 4.148038 3.532500 3.527108 2.164305 2.173782 1.108436 5.512916 6.360754 5.858371 7.143206 7.174116 9.163536 9.643876 5.287816 5.219871 4.107025 3.824134 4.322293 3.886052 4.323435 2.542993 2.394641 2.351196 2.625917 0.000000 12.074931 11.119120 4.228962 10.912954 12.275255 9.730411 9.433638 3.396069 2.967770 2.829485 2.780460 2.196408 2.201887 1.110165 5.350090 6.445393 6.331645 7.717749 8.045198 10.227526 10.816782 4.289428 4.015400 2.569611 2.704426 3.848368 2.942559 3.835585 3.091779 2.599773 2.686128 3.075629 1.773674 0.000000 10.698717 10.489773 2.120334 11.160948 11.664823 8.954038 7.246593 2.665986 4.005345 3.378234 4.881743 4.389530 5.218133 5.408403 1.113760 2.190380 3.532067 4.756487 6.068203 8.557783 8.935995 2.346676 4.109933 4.733646 4.166685 2.987421 5.889987 4.788273 4.118460 5.116580 6.272513 4.735815 6.294325 5.881398 0.000000 9.616675 9.083889 2.131032 9.739781 10.188430 7.496417 6.609161 2.823494 4.249207 2.846129 4.764969 3.295714 4.539002 4.508164 1.112654 2.185332 2.812344 4.259843 5.268153 7.751357 7.966079 3.105574 4.765692 4.916046 3.876520 2.347013 5.846504 4.814787 2.715115 3.906644 5.555770 3.884556 5.176013 5.214013 1.802094 0.000000 9.032417 9.322641 2.639505 9.934004 10.672239 7.968204 5.176939 3.976128 4.758196 5.025306 4.976202 5.531552 5.326524 6.120492 2.157556 1.107876 2.183469 2.795881 4.239492 6.585451 7.216644 4.088392 4.673576 5.795507 5.960877 4.974588 5.978169 4.355253 4.948586 6.466120 6.132555 4.570250 6.884878 6.799961 2.510505 3.089003 0.000000 8.606212 8.692623 3.379699 9.584919 9.872258 7.257916 5.222286 4.603523 5.768369 5.196763 6.101528 5.635769 6.118922 6.577684 2.159427 1.109401 2.185613 2.824412 4.246328 6.550022 6.790539 4.661845 5.899061 6.684075 6.199151 4.790912 7.183217 5.687484 4.898589 6.355973 6.991577 5.255599 7.223313 7.350047 2.477659 2.529893 1.784353 0.000000 7.591621 7.509127 2.585938 7.830655 8.923923 6.148012 4.155856 3.962688 4.521590 4.572974 4.060732 4.325118 3.727254 4.619744 2.772256 2.168607 1.106676 2.186189 2.814017 5.283274 5.962417 4.687793 4.905781 5.506611 5.619517 4.780744 5.080635 3.540410 3.498565 5.253214 4.317547 2.694267 5.084469 5.549477 3.806238 3.100441 2.535203 3.089715 0.000000 7.041299 6.690915 3.378231 7.366701 7.933494 5.180842 4.164288 4.639027 5.614945 4.819885 5.415783 4.520220 4.833533 5.264084 2.813712 2.179282 1.110162 2.180768 2.783770 5.194499 5.396958 5.238531 6.116789 6.479985 5.929583 4.650158 6.488237 5.114503 3.492957 5.181705 5.504795 3.781171 5.587073 6.264453 3.817657 2.600558 3.096778 2.523134 1.778369 0.000000 6.784975 7.511800 4.473367 8.061125 8.974938 6.427103 2.716165 5.943761 6.460360 6.811990 6.074917 6.792903 6.062793 7.106372 4.224724 2.807902 2.176517 1.111405 2.178615 4.151132 5.001744 6.367926 6.490988 7.541783 7.843061 6.864487 6.993353 5.248369 5.956927 7.707517 6.519383 5.094646 7.580023 7.984343 4.917897 4.786520 2.575683 3.176286 2.523326 3.094503 0.000000 6.188983 6.728963 4.977745 7.650694 8.023926 5.545796 2.746975 6.419541 7.275318 6.991132 7.067925 6.939322 6.822470 7.565407 4.248491 2.804584 2.190168 1.107908 2.170231 4.061206 4.335691 6.781510 7.450468 8.288301 8.078393 6.781899 8.089657 6.428700 5.976476 7.680968 7.386619 5.768766 7.955162 8.518724 4.914841 4.482017 3.110460 2.604276 3.105439 2.553568 1.780861 0.000000 4.498761 4.554903 5.639348 5.249048 5.986074 3.343657 2.103403 6.974593 7.658277 7.212867 7.049325 6.616905 6.320326 6.998438 5.292998 4.251650 2.829960 2.179794 1.109345 2.715513 2.876038 7.663601 8.105137 8.574690 8.306347 7.165037 7.988428 6.542491 5.546996 7.230013 6.606446 5.221730 7.043424 8.075659 6.264621 5.195659 4.790019 4.427713 3.201239 2.595339 3.095858 2.500959 0.000000 5.321262 5.621771 5.119537 5.791336 7.185055 4.612321 2.141824 6.451204 6.801001 6.933647 5.957057 6.338642 5.370669 6.370370 5.208642 4.215638 2.756141 2.184584 1.117262 2.910064 3.847471 7.225572 7.162654 7.761162 7.971815 7.143733 6.782620 5.305993 5.398781 7.130329 5.497826 4.339521 6.479064 7.386026 6.214729 5.380167 4.445030 4.765392 2.546697 3.043597 2.568455 3.094623 1.776387 0.000000 4.861579 6.242777 6.762813 6.743639 7.733456 5.639294 1.021679 8.221040 8.629655 8.947944 7.965543 8.643838 7.716678 8.806550 6.546024 5.136074 4.137062 2.666251 2.128220 2.131414 3.272153 8.754697 8.721363 9.690717 10.004846 9.017585 8.778962 7.110313 7.703378 9.476823 7.903817 6.713130 9.044348 9.770596 7.310069 6.917587 5.034412 5.307401 4.400612 4.660362 2.467744 2.910712 2.990578 2.662288 0.000000 2.991619 4.029350 7.828938 4.050040 5.619050 3.832484 2.149200 9.151211 9.472861 9.522968 8.508508 8.763852 7.792768 8.729439 7.799979 6.684558 5.253243 4.243996 2.753689 1.111614 2.178137 9.933278 9.838308 10.403728 10.562698 9.679897 9.227162 7.852173 7.777188 9.419994 7.697579 6.816806 8.612551 9.771873 8.781884 7.860315 6.907296 6.984310 5.246564 5.310173 4.570075 4.673781 2.865661 2.720707 2.841365 0.000000 3.039443 4.969865 8.652097 5.305650 6.398434 4.978059 2.094780 10.066995 10.430217 10.605736 9.575616 10.038651 9.071178 10.095304 8.477129 7.154166 5.931669 4.585244 3.421767 1.104028 2.196164 10.719972 10.643614 11.437015 11.669959 10.691987 10.317049 8.791378 9.043015 10.757871 9.058899 8.074479 10.104831 11.117250 9.337968 8.666398 7.212082 7.290571 6.113700 6.158297 4.671787 4.746956 3.767089 3.755211 2.300313 1.788026 0.000000 2.452124 3.976192 8.704643 5.191054 5.096343 3.797060 2.723208 10.109234 10.827849 10.411876 10.235379 9.891128 9.595300 10.314277 8.137293 6.842821 5.740488 4.504906 3.597973 2.225498 1.104013 10.668039 11.146787 11.795877 11.518242 10.237551 11.144066 9.600196 8.803861 10.442214 9.803163 8.504615 10.311871 11.393862 8.933230 8.084819 7.194757 6.634064 6.306882 5.613013 5.038543 4.150685 3.319208 4.436647 3.342722 3.115527 2.589638 0.000000 2.418321 2.768407 7.869174 3.902394 4.144512 2.158613 2.728935 9.180709 9.878175 9.299720 9.203645 8.585940 8.360550 8.957950 7.427794 6.347231 5.027400 4.143176 2.942489 2.185008 1.112665 9.864336 10.346199 10.767903 10.386438 9.179896 10.096569 8.701841 7.493036 9.057256 8.516315 7.287673 8.831666 10.059665 8.351762 7.223586 6.874780 6.307876 5.445367 4.674671 4.915689 4.074878 2.247225 3.556694 3.693804 2.491235 3.100341 1.794142 0.000000 4.204342 2.355076 10.666095 1.003773 2.756623 3.269814 6.764422 11.645603 12.068660 11.354360 11.060913 10.116894 9.781117 10.085784 10.619717 9.986300 8.495681 8.126471 6.706442 5.703685 5.130594 12.581647 12.797502 12.704129 12.267730 11.435662 11.691577 10.842521 9.194892 10.273040 9.511113 8.983574 9.450324 11.116518 11.686587 10.179865 10.621895 10.214246 8.450625 7.921781 8.878682 8.417509 5.986397 6.568159 7.687065 5.015231 6.306178 6.059791 4.712416 0.000000 C14H29NO4S2 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 0 310.2840999999998 AuxInfo=1/0/N:13,14,17,11,12,18,16,9,10,19,20,15,21,8,7,3,1;4,5,6,2/E:(1,2)(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11;s12s13;s3;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3710973 0.0691094 0.0637654 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= 18528 NPrTT= 89779 LenC2= 14159 LenP2D= 41873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.04D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.25239841945 -1700.43045794858 -0.178059529129 -1696.61843623568 3.812021712892 -1699.91348522509 -3.295048989401 -1695.73057378170 4.182911443389 -1700.62966478819 -4.899091006491 -1699.75029989174 0.879364896449 -1700.92841794829 -1.178118056552 -1700.26680662804 0.661611320254 -1701.09522450079 -0.828417872755 -1701.08594177984 0.009282720956 -1701.13547765582 -0.049535875979 -1701.13721538860 -0.001737732789 -1701.13837177461 -0.001156386002 -1701.13866670503 -0.000294930426 -1701.13915696272 -0.000490257687 -1701.13916735646 -0.000010393741 -1701.13918193194 -0.000014575477 -1701.13914165809 0.000040273846 -1701.13914209143 -0.000000433333 -1701.13914039463 0.000001696792 -1701.13914178876 -0.000001394130 -1701.13914216332 -0.000000374552 -1701.13914227637 -0.000000113055 -1701.13914229256 -0.000000016187 -1701.13914229332 -0.000000000764 -1701.13914229357 -0.000000000253 -1701.13914229359 -0.000000000013 -1701.13914229360 -0.000000000015 -1701.13914229 29 1.694411206814e+03 -7.920459444385e+03 2.566487913334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519721. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.28D+04 1.11D+02. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 7.02D+03 2.51D+01. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.36D+01 6.10D-01. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.50D-02 1.84D-02. 69 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.24D-06 1.85D-04. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.22D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 3.05D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 679 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.750 69.425 280.148 -14.998 -21.889 192.394 1226.007 660.2511087 .395 -197.192 -264.755 452.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5359.900S 2017-11-11T02:03:59.000+01:00 -88.30151 -88.11269 -18.80426 -18.79521 -18.79335 -18.75293 -14.01662 -9.94922 -9.94244 -9.93954 -9.93893 -9.93624 -9.90353 -9.89714 -9.89435 -9.89000 -9.88735 -9.88571 -9.88283 -9.88171 -9.87759 -7.89222 -7.71143 -5.91239 -5.91146 -5.90796 -5.73602 -5.73078 -5.71968 -0.99794 -0.92221 -0.91796 -0.90172 -0.85087 -0.74215 -0.73628 -0.72235 -0.68962 -0.67957 -0.66905 -0.64411 -0.62078 -0.59519 -0.57897 -0.57162 -0.55221 -0.54304 -0.52192 -0.49173 -0.48030 -0.47197 -0.46736 -0.44279 -0.43965 -0.43794 -0.42533 -0.41879 -0.41799 -0.40830 -0.40319 -0.39548 -0.39369 -0.38128 -0.36760 -0.36504 -0.36409 -0.35867 -0.34656 -0.34309 -0.33756 -0.33213 -0.32530 -0.32138 -0.31554 -0.30811 -0.29733 -0.29522 -0.28745 -0.28479 -0.28278 -0.27863 -0.27784 -0.26746 -0.26464 -0.26212 -0.26069 -0.25773 -0.25252 -0.24729 -0.22152 -0.19755 -0.19538 -0.17962 -0.09787 -0.03956 -0.01012 0.02469 0.05014 0.05196 0.05715 0.07201 0.08385 0.08871 0.09032 0.09956 0.10235 0.10613 0.10812 0.11363 0.11876 0.12135 0.12535 0.13397 0.13615 0.13722 0.14438 0.14996 0.15294 0.15798 0.15960 0.16337 0.16952 0.17532 0.17774 0.17893 0.18301 0.18873 0.19300 0.19530 0.19779 0.20684 0.21599 0.21809 0.22373 0.22935 0.23273 0.23512 0.24032 0.24305 0.24955 0.26010 0.26833 0.27284 0.27960 0.28964 0.29433 0.30197 0.30543 0.30898 0.31411 0.32025 0.32405 0.33007 0.34048 0.34240 0.34872 0.35425 0.35899 0.36473 0.36891 0.37917 0.38695 0.38986 0.39875 0.40577 0.41565 0.42451 0.43324 0.43676 0.44590 0.44823 0.45690 0.45969 0.46863 0.47185 0.48375 0.48972 0.50252 0.51228 0.51992 0.52825 0.53470 0.53960 0.55829 0.56089 0.57281 0.59434 0.59496 0.60049 0.60916 0.61851 0.62005 0.64029 0.65989 0.67823 0.69953 0.72318 0.73343 0.75243 0.76757 0.77440 0.79310 0.80814 0.81902 0.84238 0.84849 0.85892 0.88434 0.89432 0.89672 0.90720 0.91646 0.92389 0.93753 0.94182 0.95818 0.97671 0.98244 0.99353 1.01037 1.02036 1.02599 1.04197 1.05050 1.06242 1.07696 1.08388 1.09402 1.09796 1.10759 1.11573 1.13475 1.14030 1.14492 1.15651 1.16829 1.18099 1.19168 1.20460 1.21674 1.22756 1.24543 1.26522 1.26794 1.29695 1.31342 1.35608 1.38302 1.38958 1.43689 1.45948 1.52238 1.52855 1.53659 1.81713 4.98600 5.02638 5.03328 5.11512 5.12922 5.17774 7.09402 7.32391 22.45779 22.47901 22.50865 22.55615 22.57003 22.58942 22.60143 22.61364 22.65053 22.65871 22.67340 22.68179 22.69111 22.70617 31.46602 41.33836 41.37060 41.43239 41.56612 191.28441 191.55106 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 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.086694 0.973701 -0.301556 -0.562290 -0.507367 -0.513027 -0.311377 0.082981 -0.459128 -0.466394 -0.387180 -0.379400 -0.404017 -0.354448 -0.257735 -0.405364 -0.346686 -0.395503 -0.350536 -0.321138 -0.717974 0.168089 0.202734 0.195763 0.201276 0.206092 0.190661 0.209725 0.201298 0.193910 0.189096 0.211909 0.189449 0.185031 0.188005 0.182543 0.205071 0.189222 0.221441 0.186556 0.185683 0.212988 0.229455 0.214189 0.290046 0.230900 0.228873 0.288788 0.322564 0.376384 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 S S O O O O N C C C C C C C C C C C C C C 0.086694 0.973701 -0.301556 -0.185906 -0.507367 -0.513027 -0.021331 0.251069 -0.060630 -0.059026 0.013205 0.015808 -0.003011 0.020032 0.112813 -0.011070 0.061311 0.003169 0.093108 0.138636 -0.106622 0.00000 -1.86179400e+00 -1.29987445e+00 4.71822014e-01 3.28750328e+02 6.94248940e+01 2.80147920e+02 -1.49978200e+01 -2.18888717e+01 1.92394269e+02 -21.1697 -5.8851 -0.0017 0.0011 0.0011 4.0224 6.8315 10.4319 17.8045 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 -19.7525 9.5639 17.6185 19.8912 26.8847 35.1941 51.9131 64.3346 88.1591 100.4986 104.3790 115.2785 118.5680 122.1155 148.4506 151.0250 166.7933 169.1514 200.4128 209.8102 224.4985 228.1184 242.1348 251.2955 274.1524 280.3205 289.2200 304.4651 310.6363 342.9548 376.8500 398.2449 400.1618 407.3200 431.1424 478.8710 520.5827 524.6318 547.1955 659.3575 704.0751 719.8302 725.1977 735.1915 762.4926 771.5503 801.4220 818.5499 826.5610 853.7347 855.0600 885.8728 910.7739 916.6543 935.1772 943.5581 944.9918 973.7309 990.0374 1013.2596 1015.9932 1025.3771 1032.5551 1037.2168 1060.2954 1068.3425 1071.5567 1081.9346 1099.7237 1124.9243 1141.5624 1158.5876 1164.8096 1171.7326 1176.4850 1195.9172 1200.0840 1206.1546 1213.7025 1243.1145 1246.2950 1255.5866 1259.7333 1273.3497 1282.8141 1286.6034 1292.5470 1297.7940 1315.3739 1324.9651 1325.4249 1334.6844 1345.1755 1346.2707 1350.0159 1362.6131 1366.2913 1367.4656 1369.2791 1373.1180 1384.4151 1416.3013 1444.4114 1451.1009 1453.3142 1458.0101 1463.5784 1465.3055 1466.9019 1468.5435 1474.7652 1478.0809 1479.0178 1480.4177 1488.8849 2884.8964 2889.3782 2913.1907 2921.6920 2948.8685 2953.5561 2958.1563 2959.7845 2962.9959 2967.3100 2969.0773 2969.5292 2975.5530 2981.2044 2986.6684 2989.5159 3009.2749 3015.8128 3017.0147 3018.5760 3028.0537 3030.4189 3032.0199 3052.1667 3054.3719 3055.8116 3070.5792 3454.9419 3541.4768 3.5089 6.0756 6.7860 5.5878 6.9504 4.5707 3.5125 3.1056 2.3385 3.0794 3.6611 2.3088 2.4183 6.7697 2.6647 2.3146 1.7960 2.8744 3.5847 2.7870 2.4813 3.3708 3.6059 3.5033 3.6877 3.2717 2.9387 5.1873 1.6128 2.8749 2.6533 4.0196 5.4523 2.5306 2.2710 2.6509 2.6434 10.0662 2.6787 2.3046 3.4000 2.5116 1.3759 1.1469 1.3444 1.4247 1.9419 16.0937 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