Gaussian 09 GINC-KIMIK2073 CBGUSER 000211979 EM64L-G09RevD.01 16-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 274.2087999999998 0 1 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22609.inp" -scrdir="/scratch/" chk=000211979.chk nprocshared=4 mem=3GB #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 000211979 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 14 46 15 16 4 5 9 6 10 11 7 12 13 8 23 24 8 25 26 27 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 43 44 45 17 18 19 20 21 47 22 48 49 50 51 22 52 53 1.4417 0.9818 1.4605 1.38 1.5086 1.5046 1.4859 1.5541 1.5449 1.5454 1.5504 1.5449 1.5482 1.5309 1.1049 1.1093 1.5317 1.1046 1.1095 1.1069 1.1072 1.5453 1.112 1.1151 1.0924 1.0955 1.096 1.0992 1.095 1.0945 1.0934 1.0965 1.0938 1.0935 1.0951 1.0958 1.5339 1.1171 1.1057 1.1013 1.4217 1.3965 1.3944 1.4917 1.4018 1.0844 1.4038 1.0896 1.0972 1.1015 1.0994 1.3927 1.089 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 14 15 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 4 4 4 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 1 1 1 9 9 15 2 2 2 14 14 44 2 2 17 16 16 19 16 16 21 17 17 22 17 17 17 49 49 50 18 18 22 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 16 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 15 43 15 43 43 14 44 45 44 45 45 17 18 18 19 20 20 21 47 47 22 48 48 49 50 51 50 51 51 22 52 52 21 53 53 109.6698 118.0627 116.9292 116.9486 113.3181 111.8926 105.971 113.5144 110.5828 106.7079 108.1516 108.7745 113.1679 107.6977 110.4928 107.7942 108.7404 113.6293 109.3977 108.6502 109.7211 109.2706 105.8756 113.3958 109.4169 108.4848 110.0405 109.3203 105.8978 112.2856 109.2744 109.9739 110.0679 109.272 105.7599 109.3037 114.2011 110.83 108.9475 108.2338 105.1092 111.4862 111.1399 111.2606 108.117 107.9079 106.7284 111.7626 110.8106 112.3696 106.5668 107.6332 107.4117 112.1596 111.3374 111.1464 107.3924 107.2326 107.3243 111.0991 111.1087 111.8179 108.0193 107.3917 107.2036 103.1245 110.1661 107.92 112.5284 112.1609 110.5964 102.4089 109.4105 109.1089 111.7394 112.5858 111.1827 113.3174 124.8022 121.8804 117.7773 120.6941 121.5269 118.7023 121.6021 119.6956 120.9805 119.586 119.4334 112.0959 111.5616 110.8878 107.3154 107.6957 107.0402 120.5294 119.2992 120.1715 120.1297 119.5909 120.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 46 46 46 16 16 16 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 1 1 1 9 9 9 43 43 43 2 2 18 18 2 2 17 17 16 16 20 20 16 16 16 19 19 19 16 16 47 47 17 17 48 48 18 18 52 52 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 14 14 14 15 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 15 43 14 44 45 17 18 6 10 11 6 10 11 7 12 13 7 12 13 14 29 30 14 29 30 8 23 24 8 23 24 8 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 15 43 1 15 43 1 15 43 2 44 45 2 44 45 2 44 45 19 20 19 20 21 47 21 47 22 48 22 48 49 50 51 49 50 51 22 52 22 52 21 53 21 53 19 53 19 53 170.8496 50.5355 -70.3034 -179.8953 -61.2341 60.6052 178.937 -1.0525 17.7355 -102.8687 138.5822 -121.4044 117.9914 -0.5577 37.2617 -85.9455 153.8308 177.8384 54.6311 -65.5925 -80.2983 42.0199 160.4937 139.1332 -98.5486 19.9251 -54.4205 -177.4135 67.4405 63.4622 -59.5309 -174.6769 -179.1401 57.8669 -57.2791 178.0005 -61.3024 57.4869 56.5501 177.2472 -63.9635 -59.9562 60.7409 179.5302 60.9499 179.6465 -60.1819 -175.3282 -56.6315 63.54 -56.3362 62.3605 -177.4679 -61.7801 174.9623 59.8701 63.0159 -60.2416 -175.3339 -178.2874 58.455 -56.6372 -65.993 54.3781 173.9735 171.7535 -67.8753 51.72 53.6344 174.0055 -66.3991 -176.299 -56.0096 63.7294 -59.0911 61.1983 -179.0627 60.7207 -178.9899 -59.2509 30.5763 152.9995 -91.3267 153.3917 -84.185 31.4888 -90.9394 31.4838 147.1576 26.4639 -95.5088 148.7658 149.3782 27.4054 -88.3199 -94.7178 143.3094 27.584 -176.8665 -58.1845 67.2777 57.7186 176.4006 -58.1371 -56.0634 62.6186 -171.9191 -73.302 169.6927 43.7348 172.228 55.2227 -70.7352 45.9192 -71.0861 162.956 179.8046 0.272 -0.2056 -179.7383 -179.808 0.2057 0.2035 -179.7829 0.076 -179.9294 179.6045 -0.4009 -142.497 -22.1115 97.1013 37.9881 158.3736 -82.4136 -0.0706 179.9324 179.916 -0.081 0.0503 -179.9823 -179.9443 0.0231 -0.0541 179.9787 179.9428 -0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16617 LenP2D= 51508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00173 0.00230 0.00240 0.00258 0.00277 0.00375 0.00391 0.00653 0.00799 0.00868 0.00976 0.01118 0.01441 0.01529 0.01927 0.01940 0.01991 0.02083 0.02098 0.02102 0.02114 0.02132 0.02145 0.02518 0.03127 0.03494 0.04332 0.04444 0.04728 0.04759 0.04828 0.05046 0.05173 0.05264 0.05336 0.05345 0.05387 0.05432 0.05455 0.05508 0.05520 0.05624 0.05677 0.05793 0.05835 0.06069 0.06489 0.06846 0.07004 0.07210 0.07278 0.07707 0.07988 0.08271 0.08611 0.08666 0.09724 0.09944 0.10772 0.11783 0.12811 0.13300 0.13719 0.14474 0.15305 0.15596 0.15817 0.15952 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16018 0.16032 0.16053 0.16094 0.16123 0.16216 0.16412 0.16466 0.16927 0.18439 0.19618 0.20279 0.21907 0.22137 0.22236 0.22684 0.24496 0.24935 0.25099 0.25304 0.25459 0.26669 0.26842 0.27666 0.27989 0.28196 0.28362 0.28829 0.29140 0.29373 0.30144 0.31805 0.32079 0.32205 0.32535 0.32704 0.32776 0.32879 0.32919 0.32981 0.33130 0.33168 0.33266 0.33468 0.33497 0.33702 0.33762 0.33946 0.34029 0.34088 0.34214 0.34225 0.34275 0.34305 0.34354 0.34379 0.34408 0.34489 0.34541 0.34850 0.34937 0.35168 0.35448 0.36481 0.37047 0.38885 0.40372 0.41461 0.41666 0.44021 0.45806 0.45896 0.46585 0.48647 0.51101 RFO step: Lambda=-1.28461997D-07. 1 2 3 0.00166593 0.00000197 0.00000000 0.00000157 0.00000080 0.00000080 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 R52 R53 R54 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 A97 A98 A99 A100 A101 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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.78312 1.87584 2.79400 2.66320 2.86158 2.84642 2.78395 2.94694 2.94998 2.93884 2.93818 2.95642 2.94236 2.92560 2.09229 2.09129 2.92776 2.09145 2.09194 2.09075 2.09045 2.92821 2.09454 2.08571 2.09334 2.08846 2.08475 2.08523 2.08822 2.08820 2.08980 2.08404 2.09150 2.08949 2.08698 2.08676 2.88702 2.09912 2.09023 2.09471 2.69494 2.67373 2.66998 2.86328 2.67247 2.06713 2.67631 2.07258 2.08479 2.08886 2.09110 2.66515 2.07057 2.06936 1.86791 2.06263 2.08817 2.07039 2.03917 1.93155 1.91874 1.96212 1.91506 1.84907 1.88546 1.89798 1.96931 1.92829 1.92826 1.85347 1.88312 1.99898 1.88962 1.87837 1.91790 1.91864 1.85438 2.00083 1.88855 1.87259 1.91973 1.91751 1.85878 1.95500 1.90142 1.92501 1.92587 1.90151 1.85231 2.00922 1.98014 1.91387 1.84602 1.86453 1.83885 1.93967 1.92601 1.94019 1.88698 1.88953 1.87945 1.97241 1.89429 1.94754 1.87239 1.89375 1.87982 1.93019 1.95111 1.93376 1.88142 1.87902 1.88580 1.91250 1.92448 1.96957 1.88889 1.87001 1.89601 1.83550 1.92292 1.90941 1.98619 1.92641 1.88267 1.83677 1.92878 1.90941 1.93090 1.93349 1.92286 2.00927 2.15611 2.11779 2.05407 2.09906 2.13005 2.08605 2.11096 2.08618 2.12510 2.06837 2.08972 1.93627 1.94127 1.94171 1.89550 1.88866 1.85768 2.09852 2.08432 2.10035 2.08484 2.09661 2.10173 3.00825 0.86102 -1.20586 3.12315 -1.07503 1.04507 -3.13941 0.00520 0.35659 -1.76171 2.42038 -2.33936 1.82553 -0.27557 0.56962 -1.57615 2.59735 -3.00985 1.12757 -0.98212 -1.37712 0.75299 2.80352 2.19774 -1.95533 0.09519 -0.93767 -3.08418 1.20135 1.18279 -0.96372 -2.96137 -3.06912 1.06755 -0.93010 -3.12949 -1.03630 1.04780 1.02557 3.11875 -1.08034 -0.98263 1.11056 -3.08853 1.08257 -3.12601 -1.05728 -3.08882 -1.01421 1.05452 -1.03764 1.03697 3.10570 -1.01894 3.11489 1.11557 1.15132 -0.99804 -2.99735 -3.09424 1.03958 -0.95973 -0.96035 1.13618 -3.04248 -3.08915 -0.99262 1.11190 1.17488 -3.01178 -0.90726 -3.02872 -0.95136 1.17233 -0.97345 1.10391 -3.05558 1.09421 -3.11162 -0.98792 0.50930 2.64488 -1.61181 2.64048 -1.50712 0.51937 -1.60775 0.52784 2.55433 0.47047 -1.65112 2.60504 2.60299 0.48140 -1.54563 -1.63949 2.52211 0.49508 3.08845 -1.08863 1.03083 0.88761 2.99372 -1.17001 -1.06536 1.04074 -3.12298 -1.06203 3.13755 0.99990 -3.11838 1.08120 -1.05645 1.02119 -1.06241 3.08312 -3.13806 0.00458 0.00059 -3.13996 3.13859 -0.00270 0.00020 -3.14109 -0.00115 3.14042 3.13938 -0.00224 -3.09550 -0.98361 1.08417 0.04718 2.15908 -2.05633 -0.00047 3.14118 3.14083 -0.00070 0.00091 -3.14121 -3.14066 0.00041 -0.00008 -3.14115 3.14146 0.00039 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00002 0.00008 -0.00006 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00006 -0.00007 -0.00062 -0.00040 -0.00039 -0.00071 -0.00046 -0.00046 0.00063 0.00076 -0.00033 -0.00003 -0.00027 -0.00091 -0.00061 -0.00085 0.00065 0.00073 0.00033 0.00120 0.00128 0.00088 0.00052 0.00057 0.00070 0.00000 0.00005 0.00018 -0.00016 -0.00012 -0.00025 -0.00048 -0.00043 -0.00056 -0.00020 -0.00016 -0.00029 0.00019 0.00025 0.00031 0.00050 0.00056 0.00062 0.00031 0.00038 0.00044 0.00027 0.00034 0.00030 0.00020 0.00027 0.00023 0.00024 0.00031 0.00027 -0.00060 -0.00047 -0.00055 -0.00057 -0.00044 -0.00052 -0.00044 -0.00031 -0.00039 -0.00049 -0.00043 -0.00048 -0.00027 -0.00020 -0.00025 -0.00018 -0.00012 -0.00017 0.00357 0.00354 0.00355 0.00319 0.00316 0.00317 0.00319 0.00316 0.00317 0.00022 0.00009 0.00009 0.00016 0.00003 0.00003 0.00024 0.00011 0.00011 0.00020 0.00031 0.00036 0.00010 0.00021 0.00026 0.00022 0.00033 0.00038 0.00068 0.00065 0.00061 0.00063 0.00060 0.00056 0.00051 0.00048 0.00044 0.00110 0.00081 0.00093 0.00116 0.00086 0.00099 0.00107 0.00077 0.00090 0.00013 0.00023 0.00000 0.00010 -0.00011 0.00000 0.00003 0.00013 -0.00004 -0.00002 -0.00014 -0.00012 0.00098 0.00106 0.00107 0.00109 0.00117 0.00117 -0.00002 -0.00002 -0.00013 -0.00013 0.00004 0.00009 0.00003 0.00008 -0.00002 -0.00007 -0.00001 -0.00006 2.78309 1.87584 2.79397 2.66324 2.86159 2.84643 2.78399 2.94694 2.94995 2.93881 2.93818 2.95650 2.94251 2.92561 2.09228 2.09134 2.92774 2.09144 2.09197 2.09078 2.09045 2.92806 2.09457 2.08567 2.09339 2.08846 2.08482 2.08527 2.08823 2.08822 2.08982 2.08413 2.09150 2.08950 2.08702 2.08677 2.88709 2.09910 2.09022 2.09475 2.69487 2.67377 2.67008 2.86333 2.67247 2.06716 2.67630 2.07259 2.08481 2.08885 2.09113 2.66523 2.07059 2.06938 1.86778 2.06262 2.08817 2.07045 2.03933 1.93142 1.91861 1.96217 1.91496 1.84916 1.88569 1.89772 1.96948 1.92834 1.92825 1.85331 1.88332 1.99893 1.88960 1.87843 1.91790 1.91857 1.85448 2.00070 1.88857 1.87258 1.91969 1.91763 1.85884 1.95490 1.90141 1.92515 1.92583 1.90159 1.85225 2.00901 1.98023 1.91386 1.84613 1.86452 1.83891 1.93960 1.92609 1.94014 1.88702 1.88950 1.87948 1.97250 1.89434 1.94744 1.87237 1.89373 1.87981 1.93012 1.95125 1.93382 1.88144 1.87901 1.88565 1.91246 1.92433 1.96974 1.88897 1.86996 1.89601 1.83554 1.92298 1.90937 1.98596 1.92661 1.88265 1.83679 1.92897 1.90934 1.93102 1.93329 1.92280 2.00933 2.15600 2.11785 2.05405 2.09915 2.12999 2.08603 2.11091 2.08624 2.12509 2.06833 2.08977 1.93624 1.94132 1.94169 1.89555 1.88863 1.85767 2.09850 2.08437 2.10031 2.08486 2.09667 2.10166 3.00763 0.86061 -1.20625 3.12243 -1.07549 1.04461 -3.13878 0.00596 0.35626 -1.76174 2.42011 -2.34027 1.82492 -0.27642 0.57027 -1.57541 2.59769 -3.00866 1.12884 -0.98124 -1.37660 0.75356 2.80422 2.19774 -1.95529 0.09537 -0.93783 -3.08430 1.20110 1.18232 -0.96415 -2.96194 -3.06932 1.06740 -0.93039 -3.12930 -1.03605 1.04811 1.02606 3.11932 -1.07972 -0.98232 1.11094 -3.08810 1.08284 -3.12567 -1.05698 -3.08862 -1.01394 1.05475 -1.03739 1.03728 3.10597 -1.01954 3.11441 1.11502 1.15075 -0.99848 -2.99787 -3.09468 1.03927 -0.96012 -0.96084 1.13575 -3.04296 -3.08942 -0.99283 1.11165 1.17470 -3.01189 -0.90742 -3.02515 -0.94782 1.17588 -0.97026 1.10707 -3.05241 1.09740 -3.10845 -0.98475 0.50952 2.64497 -1.61172 2.64064 -1.50708 0.51941 -1.60751 0.52794 2.55444 0.47067 -1.65081 2.60540 2.60309 0.48161 -1.54537 -1.63927 2.52244 0.49546 3.08913 -1.08798 1.03145 0.88824 2.99431 -1.16944 -1.06485 1.04122 -3.12254 -1.06093 3.13836 1.00083 -3.11722 1.08207 -1.05546 1.02226 -1.06164 3.08402 -3.13793 0.00480 0.00059 -3.13986 3.13848 -0.00270 0.00023 -3.14096 -0.00118 3.14040 3.13924 -0.00236 -3.09452 -0.98255 1.08523 0.04827 2.16024 -2.05517 -0.00048 3.14116 3.14071 -0.00083 0.00095 -3.14111 -3.14063 0.00049 -0.00009 -3.14121 3.14145 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.009317 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 14 46 15 16 4 5 9 6 10 11 7 12 13 8 23 24 8 25 26 27 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 43 44 45 17 18 19 20 21 47 22 48 49 50 51 22 52 53 1.4728 0.9926 1.4785 1.4093 1.5143 1.5063 1.4732 1.5595 1.5611 1.5552 1.5548 1.5645 1.557 1.5482 1.1072 1.1067 1.5493 1.1067 1.107 1.1064 1.1062 1.5495 1.1084 1.1037 1.1077 1.1052 1.1032 1.1035 1.105 1.105 1.1059 1.1028 1.1068 1.1057 1.1044 1.1043 1.5277 1.1108 1.1061 1.1085 1.4261 1.4149 1.4129 1.5152 1.4142 1.0939 1.4162 1.0968 1.1032 1.1054 1.1066 1.4103 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 14 15 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 4 4 4 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 1 1 1 9 9 15 2 2 2 14 14 44 2 2 17 16 16 19 16 16 21 17 17 22 17 17 17 49 49 50 18 18 22 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 16 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 15 43 15 43 43 14 44 45 44 45 45 17 18 18 19 20 20 21 47 47 22 48 48 49 50 51 50 51 51 22 52 52 21 53 53 107.0234 118.1801 119.6436 118.6248 116.8356 110.6695 109.9356 112.4214 109.7251 105.944 108.0286 108.7462 112.833 110.4831 110.4813 106.1958 107.8951 114.5329 108.2673 107.6227 109.8874 109.9302 106.2484 114.6392 108.2061 107.2915 109.9924 109.8654 106.5001 112.0135 108.9431 110.2952 110.3443 108.9486 106.1296 115.1201 113.4537 109.6569 105.7694 106.8299 105.3581 111.1346 110.3523 111.1648 108.1158 108.2622 107.6843 113.0109 108.5349 111.5856 107.2801 108.5037 107.706 110.5917 111.7905 110.7961 107.7976 107.6601 108.0484 109.5784 110.2648 112.8478 108.2256 107.1435 108.6333 105.1667 110.175 109.4014 113.8001 110.3752 107.8688 105.2391 110.5111 109.4013 110.6325 110.7806 110.1716 115.123 123.5363 121.3405 117.6897 120.2674 122.0429 119.5218 120.9489 119.5293 121.759 118.5089 119.7321 110.9398 111.2265 111.2518 108.6041 108.2124 106.4375 120.2361 119.4228 120.3411 119.4528 120.1269 120.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 46 46 46 16 16 16 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 1 1 1 9 9 9 43 43 43 2 2 18 18 2 2 17 17 16 16 20 20 16 16 16 19 19 19 16 16 47 47 17 17 48 48 18 18 52 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 14 14 14 15 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 15 43 14 44 45 17 18 6 10 11 6 10 11 7 12 13 7 12 13 14 29 30 14 29 30 8 23 24 8 23 24 8 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 15 43 1 15 43 1 15 43 2 44 45 2 44 45 2 44 45 19 20 19 20 21 47 21 47 22 48 22 48 49 50 51 49 50 51 22 52 22 52 21 53 21 53 19 53 19 172.36 49.3325 -69.0907 178.9431 -61.5945 59.8781 -179.8751 0.298 20.4309 -100.9384 138.6775 -134.0355 104.5951 -15.789 32.6369 -90.3066 148.8175 -172.4517 64.6047 -56.2712 -78.9031 43.1432 160.6298 125.9213 -112.0324 5.4543 -53.7245 -176.7104 68.8324 67.769 -55.2169 -169.6741 -175.8479 61.1663 -53.2909 -179.3065 -59.3756 60.0342 58.7605 178.6914 -61.8987 -56.3007 63.6302 -176.9599 62.0266 -179.1071 -60.5777 -176.9761 -58.1098 60.4196 -59.4522 59.4141 177.9435 -58.3809 178.4699 63.9176 65.9658 -57.1834 -171.7357 -177.2871 59.5637 -54.9887 -55.0238 65.0982 -174.3215 -176.9951 -56.8732 63.7071 67.3159 -172.5622 -51.9819 -173.5326 -54.509 67.1698 -55.7744 63.2492 -175.0719 62.6938 -178.2826 -56.6037 29.1807 151.5406 -92.35 151.2886 -86.3515 29.7579 -92.1172 30.2427 146.3521 26.9562 -94.6021 149.2577 149.1406 27.5824 -88.5579 -93.9357 144.5061 28.3659 176.9553 -62.3739 59.0624 50.8564 171.5272 -67.0364 -61.0409 59.6299 -178.9338 -60.85 179.7684 57.2898 -178.67 61.9485 -60.5302 58.5098 -60.8718 176.6495 -179.7975 0.2624 0.0335 -179.9066 179.8282 -0.1547 0.0117 -179.9712 -0.0657 179.9329 179.8733 -0.1282 -177.3591 -56.3566 62.1181 2.7035 123.706 -117.8193 -0.0267 179.9765 179.9565 -0.0403 0.052 -179.9778 -179.9465 0.0237 -0.0043 -179.9744 179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 274.2087999999998 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5070721 0.1387645 0.1321084 -9.94263 -9.93299 -9.93217 -9.91152 -9.90311 -9.89679 -9.89634 -9.89304 -9.88968 -9.88706 -9.88627 -9.88610 -9.87918 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-0.17141 -0.37406 -0.21522 -0.22646 -1.33534 -2.40213 -0.93498 -0.36229 -0.30518 -1.25665 -0.38270 0.75523 0.50580 0.28686 -0.27983 0.11608 0.12455 -1.10998 -0.24040 1.08230 -0.65075 1.40365 0.34521 0.22964 -0.00954 0.35939 0.97314 -0.36663 -1.66729 1.92321 -0.10908 0.04325 -0.32435 -0.33550 -0.04669 -0.01143 -0.02747 -0.12324 0.01183 -0.08924 0.02642 -0.00750 -0.03437 0.01044 -0.01050 -0.00798 -0.00026 -0.02306 0.00092 -0.00124 -0.02087 0.00005 0.04169 -0.00221 0.01585 -0.03490 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.2818 1.1746 -0.3381 1.7712 -127.2090 -143.0483 -130.6002 -2.6200 2.4060 -0.2786 6.4102 -9.4291 3.0190 -2.6200 2.4060 -0.2786 71.8247 -8.5880 -18.7434 21.0534 3.3357 9.3128 23.2587 0.9279 -9.9678 -14.4811 -8637.6046 -1449.2267 -1715.6997 200.5041 193.6723 32.6135 109.1247 92.3942 79.0611 -1730.5648 -1715.6698 -514.4199 -31.9736 37.2795 49.9952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048594 0.1323310 0.1231377 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= 275 275 275 275 277 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16457 LenP2D= 50825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.30D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 274 274 275 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -945.977686469230 -946.129515400855 -0.151828931625 -946.471731190418 -0.342215789562 -946.480525313406 -0.008794122989 -946.496750810605 -0.016225497199 -946.498271078088 -0.001520267483 -946.498323497853 -0.000052419766 -946.498333120607 -0.000009622754 -946.498544542249 -0.000211421641 -946.498552869974 -0.000008327725 -946.498550929889 0.000001940085 -946.498553405448 -0.000002475559 -946.498553458869 -0.000000053421 -946.498553459166 -0.000000000297 -946.498553459208 -0.000000000042 -946.498553459249 -0.000000000040 -946.498553459 16 9.423806522450e+02 -6.095844761987e+03 2.260437950455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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. -5.04310097e-01 4.62129498e-01 -1.33005575e-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 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002000168 -0.021469862 0.000927632 -0.005549057 -0.006734265 0.004689211 -0.009593962 -0.013937207 -0.003010783 0.001981123 0.005137101 0.004280673 0.006322693 0.003992840 -0.005489711 -0.002815864 -0.003633454 0.004655160 0.006036636 0.001396917 -0.005373859 -0.009114778 0.009092114 -0.000380014 0.002408094 0.008541110 0.001065190 -0.001261598 0.004601938 0.000317241 0.003878434 -0.002338583 0.000102606 -0.005441571 -0.000004798 0.002185981 -0.000508258 0.000095422 0.000598780 -0.009239928 -0.003849591 -0.009350649 -0.005196402 0.007040703 0.012461442 0.011053986 -0.001369737 0.010359628 -0.002440102 0.002243310 -0.003458664 -0.003398993 0.001005103 -0.005040064 0.006289013 0.002641941 -0.000685010 -0.005523364 -0.003819910 0.012360850 -0.002652126 0.003230912 -0.010170091 0.010946813 0.003713328 -0.001703157 0.001399942 0.000366530 0.001669184 0.002401047 0.001437829 0.002885402 -0.000210246 -0.001740863 -0.001434023 -0.000074666 -0.003245088 -0.001260130 -0.000302828 0.000043749 0.000732354 -0.000122436 -0.000148711 -0.000472870 0.002981964 0.000573961 -0.000674096 0.003144921 0.005964601 0.006879057 -0.002064810 0.006142722 0.008497565 0.004893203 -0.003707159 0.001283255 -0.000610515 0.002106883 -0.003030187 0.000034329 0.000156644 0.002577373 -0.002952044 0.005956187 0.002586325 -0.005007137 -0.004522256 0.000607335 0.003583055 -0.006837364 -0.000450767 -0.002502290 -0.000758487 0.001657918 -0.004031397 0.001682115 -0.007327979 -0.005367329 0.000854806 -0.006251613 0.003836011 0.005436625 0.001031761 0.001118641 -0.005151161 -0.001524668 0.001282530 0.004204464 -0.010991243 -0.002851241 -0.001896757 -0.001055039 -0.003881077 -0.003534527 -0.003425441 0.008035041 0.000156140 0.002583751 -0.005477704 -0.000499048 -0.003051416 0.003535816 0.000078976 0.003450137 0.004638509 0.002444735 0.001397902 -0.000138271 -0.000457673 -0.000385835 0.002024240 -0.005001881 0.001189263 0.000004343 0.001743143 -0.004311657 0.004499440 0.002575534 -0.002724011 0.021469862 0.004879033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.514403093713 -946.514430410114 -0.000027316401 -946.514430192249 0.000000217865 -946.514430579905 -0.000000387656 -946.514430590418 -0.000000010513 -946.514430594304 -0.000000003885 -946.514430594520 -0.000000000216 -946.514430594532 -0.000000000011 -946.514430595 8 9.415198615318e+02 -6.035019245072e+03 2.230477100362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792366 -18.750320 -13.975446 -9.959488 -9.947759 -9.945068 -9.938313 -9.936827 -9.913337 -9.911293 -9.903474 -9.902917 -9.900690 -9.897229 -9.890222 -9.888713 -9.887801 -9.887447 -9.881782 -9.880736 -9.876709 -9.874136 -0.967271 -0.918139 -0.828930 -0.773056 -0.726125 -0.725686 -0.702041 -0.688314 -0.664938 -0.652412 -0.622335 -0.617629 -0.611582 -0.606195 -0.603840 -0.554310 -0.535351 -0.524220 -0.518386 -0.510483 -0.477169 -0.464024 -0.439516 -0.433477 -0.426940 -0.425356 -0.420681 -0.408276 -0.405619 -0.390805 -0.387166 -0.381458 -0.373946 -0.370415 -0.367006 -0.361888 -0.352653 -0.349216 -0.342781 -0.340219 -0.338806 -0.334036 -0.331627 -0.322270 -0.319383 -0.318169 -0.314185 -0.309228 -0.304186 -0.301968 -0.296117 -0.282512 -0.281793 -0.279328 -0.274882 -0.271802 -0.260983 -0.256526 -0.217811 -0.213972 -0.190166 -0.146174 -0.031692 -0.023220 0.033447 0.058727 0.068062 0.074366 0.086535 0.092757 0.093990 0.100501 0.101808 0.105031 0.108352 0.111101 0.113451 0.120306 0.123577 0.125705 0.131418 0.134409 0.138244 0.140915 0.143592 0.144285 0.150041 0.154632 0.155682 0.160891 0.166185 0.168732 0.174348 0.176120 0.180679 0.185454 0.192488 0.195875 0.200247 0.203617 0.207389 0.208245 0.216140 0.219903 0.221776 0.229383 0.233260 0.237358 0.243198 0.245220 0.251547 0.253171 0.258015 0.265315 0.269302 0.277382 0.284376 0.287532 0.289649 0.298484 0.302528 0.302859 0.307362 0.317422 0.322364 0.324606 0.334120 0.343061 0.352414 0.354496 0.360631 0.363015 0.367732 0.372517 0.375760 0.378869 0.384705 0.388244 0.400159 0.403353 0.405593 0.409673 0.413413 0.415121 0.415513 0.420248 0.424286 0.434634 0.437804 0.454344 0.457404 0.466892 0.471134 0.479892 0.481660 0.491650 0.494339 0.508391 0.516277 0.521604 0.533288 0.538442 0.557042 0.574141 0.579938 0.606666 0.613777 0.627869 0.630003 0.640663 0.647032 0.652758 0.675018 0.689320 0.715876 0.725104 0.745699 0.748703 0.799006 0.818266 0.836766 0.867919 0.872889 0.889504 0.901424 0.904725 0.918038 0.921606 0.936866 0.960895 0.969685 0.975215 0.979316 0.989273 0.996794 1.005401 1.011511 1.017889 1.027289 1.031024 1.046108 1.064568 1.072711 1.078442 1.079639 1.095649 1.100594 1.116676 1.120317 1.132544 1.149398 1.154654 1.172761 1.177727 1.187478 1.194324 1.200261 1.217389 1.232758 1.238093 1.248227 1.257307 1.274613 1.283279 1.301889 1.307153 1.316799 1.343526 1.348680 1.351777 1.370356 1.395926 1.449484 1.479548 1.558949 1.642690 1.742153 1.805838 22.294710 22.467561 22.505985 22.539089 22.570014 22.580726 22.608793 22.625289 22.638406 22.644306 22.652019 22.655910 22.659867 22.665905 22.683969 22.696849 22.698051 22.732180 22.788233 31.584038 41.526502 41.567942 29.116270 29.118438 22.049604 15.956033 15.957184 15.958212 15.962380 15.962517 15.957309 15.955266 15.955873 15.954695 15.955266 15.956060 15.958003 15.956696 15.956704 15.956148 15.955401 15.955395 15.955946 15.955845 2.494559 2.540617 1.629528 1.543779 1.412002 1.412998 1.562956 1.629352 1.584603 1.572897 1.458558 1.348454 1.421467 1.433818 1.455837 1.491829 1.441661 1.558374 1.409658 1.479726 1.374147 1.347102 1.138017 1.363659 1.139718 1.273429 1.215738 1.293419 1.153422 1.098148 1.236854 1.179950 1.069941 1.051726 0.994452 1.259980 1.246414 1.219630 1.268782 1.157695 1.124505 1.105989 1.222050 1.346884 1.175279 1.265367 1.202128 1.214799 1.427676 1.281366 1.268893 1.385488 1.749595 1.667466 1.544510 1.796507 1.280412 1.451155 1.168585 2.205513 1.626788 1.818837 1.401045 1.566415 1.877816 1.179708 1.470001 1.220941 1.219124 1.259095 1.340241 1.459820 1.495405 1.732872 1.217805 1.199222 1.167097 1.118759 1.141969 1.120920 1.143131 1.238066 1.171017 1.138481 1.181157 1.170488 1.308975 1.246914 1.253185 1.356579 1.044713 1.221528 1.284548 1.605659 1.450894 1.069500 1.281372 1.359395 1.242981 1.423708 1.189625 1.323763 1.431576 1.472940 1.487138 1.451486 1.509251 1.311856 1.392818 1.430825 1.370656 1.346309 1.434704 1.397439 1.583001 1.466217 1.555308 1.470098 1.476632 1.550611 1.527966 1.438507 1.226368 1.712014 1.458901 1.472461 1.523557 1.949945 1.605717 1.645337 1.941189 2.327677 1.697881 1.785930 1.810046 1.992653 1.699425 2.232509 1.760489 2.276130 2.131164 1.941929 1.776627 1.811205 2.604584 1.915059 1.757050 1.773567 2.075665 2.477809 2.257121 2.273025 1.984645 2.008987 1.835175 1.925274 1.973196 1.935090 1.983899 1.974495 2.107432 1.777622 1.925900 2.148077 2.129295 2.352504 2.149959 2.071133 2.965325 2.112332 1.932626 2.021669 2.019989 2.181051 2.261883 2.709021 2.356910 2.145061 2.579614 2.627590 2.760624 2.744359 3.103884 2.957624 2.849211 2.762272 3.018462 2.895202 2.830809 2.941803 3.002306 2.969150 2.875431 2.998201 2.910797 2.894344 2.878367 2.925815 2.929303 2.891693 2.829732 2.833225 2.783572 2.757026 2.739580 2.704023 2.677611 2.702859 2.762546 2.709169 2.678087 2.715087 2.740116 2.743769 2.775900 2.762719 2.692905 2.717530 2.786690 2.753599 2.757231 2.697044 2.696948 2.821276 2.741324 2.870788 2.777386 2.863311 2.778814 3.015435 3.011626 3.168515 3.338699 3.102956 3.309791 3.768241 4.732024 5.406309 57.409632 57.417654 57.411658 57.408361 57.412276 57.406405 57.402449 57.396377 57.393907 57.389719 57.393303 57.391952 57.390095 57.394371 57.390567 57.391791 57.393144 57.384871 57.382854 80.069653 105.848173 105.841401 9.415198615318D+02 PT10433.900S 2017-11-16T13:19:13.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13229 0.85951 0.94085 0.91051 1.06429 1.04903 1.34723 0.28120 0.33152 0.52374 1.13226 0.85941 0.93795 0.90250 1.00273 1.26156 1.19246 0.18359 0.42974 0.39026 1.15934 0.83091 0.81393 0.80612 1.13456 0.96958 0.91843 0.36727 0.12051 0.07293 1.17444 0.81402 0.73560 0.45401 0.87110 0.85089 0.81015 0.01975 -0.03274 -0.04742 1.17445 0.81399 0.73672 0.45888 0.84339 0.87952 0.80602 -0.03739 0.01952 -0.04461 1.17429 0.81409 0.72272 0.64257 0.86863 0.90422 0.89081 0.11602 0.18549 0.15270 1.17428 0.81411 0.72205 0.64530 0.90499 0.86752 0.89303 0.19278 0.11481 0.16439 1.17425 0.81421 0.72062 0.61800 0.90434 0.90553 0.86243 0.18120 0.18635 0.05538 1.17431 0.81409 0.72856 0.66446 0.86676 0.81890 0.94804 0.09956 0.09333 0.19222 1.17426 0.81415 0.72808 0.69989 0.90226 0.88816 0.92502 0.20556 0.16617 0.24033 1.17421 0.81416 0.72434 0.71867 0.92806 0.91424 0.88222 0.22815 0.19757 0.18680 1.17422 0.81420 0.72508 0.70589 0.89287 0.90780 0.92713 0.16906 0.19399 0.23802 1.17424 0.81416 0.72674 0.70120 0.90686 0.92258 0.88889 0.19737 0.23165 0.17766 1.17446 0.81386 0.74497 0.57711 0.89145 0.72964 0.92233 0.09574 0.00416 0.17834 1.17439 0.81404 0.74795 0.63423 0.73247 0.97823 0.88850 0.02355 0.24499 0.08988 1.17440 0.81387 0.77502 0.29145 0.82491 0.81729 0.91635 -0.04272 0.15972 0.02801 1.17433 0.81395 0.75505 0.37864 0.90392 0.81406 0.89083 -0.10414 0.16139 -0.05924 1.17427 0.81412 0.74780 0.50416 0.93466 0.82967 0.89649 0.12455 0.22841 0.10891 1.17437 0.81404 0.75330 0.52829 0.91970 0.79871 0.90956 0.15345 0.19640 0.10842 1.17415 0.81431 0.72328 0.71757 0.94938 0.92045 0.88261 0.25766 0.21870 0.16033 1.17438 0.81411 0.75308 0.52546 0.90475 0.79692 0.92065 -0.01033 0.21442 0.14975 1.17435 0.81416 0.75259 0.50794 0.92146 0.81015 0.90074 0.11533 0.22568 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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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13235 0.85947 0.94357 0.92494 1.05135 1.05197 1.33345 0.27773 0.35923 0.51822 1.13230 0.85940 0.93873 0.91281 0.97708 1.26883 1.18866 0.18318 0.44907 0.39863 1.15919 0.83117 0.79963 0.77507 1.13461 1.01487 0.90308 0.36590 0.16428 0.05900 1.17448 0.81403 0.73445 0.46577 0.86121 0.84587 0.80679 0.01676 -0.02455 -0.03391 1.17448 0.81402 0.73547 0.47045 0.85224 0.87629 0.78437 -0.02158 0.01632 -0.03348 1.17431 0.81411 0.72279 0.64712 0.86598 0.90476 0.88382 0.12318 0.17495 0.13833 1.17430 0.81411 0.72260 0.64821 0.89745 0.86451 0.89422 0.16170 0.10874 0.17190 1.17428 0.81422 0.72047 0.62810 0.89767 0.90338 0.85876 0.17701 0.19120 0.07347 1.17429 0.81416 0.72825 0.66108 0.85336 0.83398 0.95756 0.09777 0.10754 0.18135 1.17430 0.81419 0.72680 0.70400 0.89706 0.88288 0.91543 0.20519 0.16897 0.23384 1.17425 0.81417 0.72391 0.72366 0.92174 0.90660 0.87889 0.24074 0.19465 0.18574 1.17427 0.81423 0.72421 0.70833 0.88940 0.89724 0.91588 0.18491 0.20257 0.22209 1.17427 0.81417 0.72542 0.71410 0.89523 0.91770 0.88879 0.17874 0.23402 0.18922 1.17446 0.81389 0.74309 0.56601 0.88746 0.73799 0.91378 0.08485 0.01758 0.18246 1.17440 0.81407 0.74668 0.62270 0.71491 0.97186 0.90553 0.01603 0.22016 0.10755 1.17445 0.81390 0.77330 0.32809 0.82713 0.81745 0.88813 -0.06962 0.16731 0.03581 1.17437 0.81398 0.75413 0.39616 0.89901 0.80751 0.88201 -0.13671 0.15666 -0.04576 1.17432 0.81414 0.74788 0.51965 0.93574 0.81976 0.88343 0.12384 0.23332 0.09064 1.17441 0.81406 0.75387 0.53859 0.92105 0.79122 0.89497 0.16641 0.21448 0.11741 1.17419 0.81431 0.72394 0.72310 0.93478 0.91804 0.87718 0.24053 0.21979 0.16355 1.17441 0.81413 0.75292 0.53936 0.90444 0.79126 0.90853 -0.01929 0.22166 0.15739 1.17439 0.81418 0.75258 0.52045 0.92010 0.80236 0.89030 0.08948 0.22431 0.05866 0.51479 0.28698 0.51693 0.28013 0.51488 0.28829 0.51565 0.27737 0.51584 0.27462 0.51588 0.27220 0.51585 0.24613 0.51581 0.26698 0.51091 0.29288 0.51263 0.27392 0.51431 0.25977 0.51389 0.25574 0.51123 0.26967 0.51171 0.26869 0.51229 0.26676 0.51472 0.25596 0.51063 0.28434 0.51073 0.27715 0.51309 0.27041 0.51367 0.27778 0.51745 0.28439 0.51151 0.26092 0.51253 0.27312 0.48190 0.16240 0.51679 0.23597 0.51656 0.25245 0.51148 0.27148 0.50696 0.25390 0.50742 0.26379 0.51624 0.25984 0.51600 0.25859 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 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452285 -0.308693 -0.206812 0.339086 0.331413 -0.449352 -0.457756 -0.438564 -0.409339 -0.722650 -0.764352 -0.733133 -0.731673 -0.121581 -0.293902 0.244046 0.298641 -0.342709 -0.386464 -0.789403 -0.244796 -0.246811 0.198235 0.202937 0.196826 0.206980 0.209543 0.211911 0.238015 0.217211 0.196209 0.213448 0.225924 0.230372 0.219101 0.219598 0.220950 0.229322 0.205027 0.212124 0.216500 0.208542 0.198152 0.227572 0.214351 0.355693 0.247238 0.230998 0.217038 0.239147 0.228794 0.223918 0.225410 0.00000 -4.67753045e-01 6.38470965e-01 -2.40423098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1889 1.6228 -0.6111 2.1025 -126.4849 -144.1492 -131.1897 -2.4469 2.1973 -0.2110 7.4564 -10.2079 2.7516 -2.4469 2.1973 -0.2110 83.2713 -6.5688 -21.6412 12.6501 2.1279 9.5091 20.9359 4.1299 -12.1128 -18.3386 -9102.2560 -1367.3026 -1847.9397 238.9344 299.1125 122.0556 151.8164 236.6529 110.1581 -1838.7259 -1833.6265 -529.7981 -38.5574 83.9181 73.1475 0 -946.5144306 8.312E-9 1.368E-5 5.5436217,-7.5893406,2.0457189,-1.819232,1.6336722,-0.1568601 C01 [X(C19H31N1O2)] -0.467753 0.638471 -0.2404231 @ -0.000029872 0.000000623 0.000010958 -0.000009897 0.000009230 -0.000002783 -0.000000677 0.000048058 0.000012444 0.000026278 -0.000011234 0.000021074 -0.000017754 -0.000032514 0.000011015 -0.000013757 0.000006438 -0.000010304 0.000016365 0.000003991 0.000013633 0.000008346 -0.000003444 0.000012390 0.000034070 -0.000041982 -0.000014928 0.000009428 -0.000027183 -0.000022144 -0.000000134 0.000002834 0.000003662 -0.000003190 -0.000010085 -0.000000855 0.000022351 0.000004052 -0.000019851 -0.000022322 -0.000022640 0.000038516 -0.000004818 0.000053097 -0.000003103 0.000035326 -0.000003790 -0.000003939 -0.000030093 -0.000014500 0.000011495 -0.000006348 0.000002852 -0.000006902 0.000014049 0.000013854 -0.000016177 0.000004802 0.000020500 -0.000008878 -0.000017402 0.000007779 -0.000008878 0.000009060 0.000002955 0.000017948 0.000010206 -0.000004279 -0.000002596 -0.000006411 -0.000014080 -0.000012431 -0.000000489 -0.000005059 0.000002180 0.000009504 0.000002649 0.000005073 -0.000011499 0.000003140 0.000000489 -0.000006686 0.000000563 -0.000002442 -0.000003420 -0.000000458 0.000000572 0.000010768 0.000011208 0.000008100 -0.000011569 0.000001714 0.000008565 -0.000002761 0.000000132 -0.000001005 -0.000003265 0.000012379 -0.000018531 0.000004312 -0.000007878 0.000010492 -0.000001060 -0.000006824 0.000005796 0.000000248 -0.000010741 -0.000002760 0.000003509 -0.000004577 -0.000008177 -0.000022182 -0.000002518 0.000007718 -0.000012047 0.000003931 0.000003843 -0.000005349 0.000007914 -0.000001639 0.000022594 -0.000000620 0.000025974 -0.000002205 0.000004855 -0.000021094 0.000014423 -0.000006343 -0.000000879 -0.000006450 -0.000007141 -0.000015801 -0.000003382 -0.000004399 -0.000010748 0.000002693 0.000018952 -0.000016016 -0.000007686 0.000001463 0.000006752 0.000003220 0.000003300 0.000004337 0.000002562 -0.000001003 -0.000002237 -0.000005167 -0.000009495 0.000002983 -0.000000892 -0.000007076 0.000001581 0.000004479 0.000006588 -0.000003259 0.000000187 0.000004814 -0.000009234 274.2087999999998 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211979 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17676.inp" -scrdir="/scratch/" chk=000211979-Freq.chk nprocshared=4 mem=3GB #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 000211979 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000452 0.000093 0.087640 0.023679 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.251808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.5078547909 282 652 282 84 84 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 53 53 53 1.00e+00 60 F C19H31NO2 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 0 0 0 274.2087999999998 AuxInfo=1/0/N:20,10,11,12,13,22,21,8,19,18,6,7,9,15,17,14,16,4,5,3,1,2/E:(2,3,4,5)(11,12)(18,19)/CRV:6.3,7.3,9.3,10.3,15.3,17.3/rA:53OONCCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s5;s5;s1s9;s2s14;s2;s16;s16;s17;s17;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s1;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048594 0.1323310 0.1231377 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= 18915 NPrTT= 94083 LenC2= 16457 LenP2D= 50825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.30D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 277 277 277 277 277 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -946.017148437305 -946.204032336390 -0.186883899085 -946.485930730123 -0.281898393734 -946.494355045595 -0.008424315472 -946.512500052402 -0.018145006807 -946.514107928747 -0.001607876344 -946.514172482503 -0.000064553757 -946.514182386689 -0.000009904186 -946.514443094124 -0.000260707435 -946.514450582144 -0.000007488020 -946.514448571517 0.000002010627 -946.514451143293 -0.000002571777 -946.514451196845 -0.000000053552 -946.514451197252 -0.000000000407 -946.514451197345 -0.000000000092 -946.514451197360 -0.000000000015 -946.514451197 16 9.415197986571e+02 -6.035019113341e+03 2.230477008695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.07D+02 8.82D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 7.97D+01 2.27D+00. 159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.05D-01 6.88D-02. 159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 7.77D-05 5.89D-04. 73 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 9.94D-09 9.38D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 6.67D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 4.88D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 714 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.814 -2.469 221.306 10.037 1.789 167.562 396.463 -6.250 398.116 28.305 -2.709 279.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9642.400S 2017-11-16T13:59:41.000+01:00 -18.79235 -18.75031 -13.97545 -9.95949 -9.94775 -9.94506 -9.93832 -9.93684 -9.91332 -9.91130 -9.90348 -9.90293 -9.90069 -9.89723 -9.89022 -9.88871 -9.88780 -9.88745 -9.88179 -9.88075 -9.87670 -9.87414 -0.96727 -0.91813 -0.82893 -0.77306 -0.72613 -0.72569 -0.70204 -0.68832 -0.66494 -0.65242 -0.62233 -0.61763 -0.61158 -0.60620 -0.60384 -0.55431 -0.53535 -0.52422 -0.51839 -0.51048 -0.47717 -0.46402 -0.43952 -0.43348 -0.42694 -0.42536 -0.42068 -0.40827 -0.40562 -0.39081 -0.38716 -0.38146 -0.37395 -0.37042 -0.36701 -0.36189 -0.35265 -0.34922 -0.34278 -0.34022 -0.33881 -0.33403 -0.33162 -0.32227 -0.31939 -0.31817 -0.31419 -0.30923 -0.30419 -0.30197 -0.29612 -0.28251 -0.28179 -0.27933 -0.27488 -0.27180 -0.26099 -0.25653 -0.21781 -0.21396 -0.19016 -0.14619 -0.03170 -0.02323 0.03347 0.05872 0.06807 0.07437 0.08654 0.09276 0.09398 0.10050 0.10181 0.10502 0.10835 0.11110 0.11345 0.12031 0.12357 0.12571 0.13142 0.13441 0.13824 0.14092 0.14359 0.14428 0.15005 0.15464 0.15570 0.16090 0.16618 0.16873 0.17436 0.17612 0.18068 0.18543 0.19248 0.19588 0.20024 0.20361 0.20739 0.20825 0.21615 0.21991 0.22178 0.22939 0.23326 0.23736 0.24320 0.24522 0.25154 0.25316 0.25802 0.26532 0.26930 0.27738 0.28440 0.28753 0.28963 0.29847 0.30253 0.30286 0.30736 0.31742 0.32238 0.32462 0.33412 0.34307 0.35243 0.35450 0.36064 0.36301 0.36775 0.37251 0.37576 0.37886 0.38470 0.38825 0.40017 0.40337 0.40559 0.40967 0.41339 0.41510 0.41550 0.42027 0.42430 0.43463 0.43781 0.45435 0.45744 0.46690 0.47114 0.47987 0.48167 0.49167 0.49434 0.50836 0.51630 0.52162 0.53329 0.53844 0.55703 0.57414 0.57995 0.60667 0.61375 0.62789 0.63001 0.64066 0.64705 0.65276 0.67505 0.68933 0.71588 0.72511 0.74571 0.74869 0.79898 0.81827 0.83678 0.86792 0.87289 0.88949 0.90144 0.90471 0.91805 0.92161 0.93686 0.96091 0.96968 0.97521 0.97932 0.98926 0.99678 1.00540 1.01152 1.01788 1.02728 1.03103 1.04611 1.06456 1.07271 1.07842 1.07964 1.09565 1.10058 1.11667 1.12031 1.13255 1.14940 1.15466 1.17276 1.17772 1.18748 1.19433 1.20026 1.21738 1.23276 1.23810 1.24822 1.25729 1.27461 1.28327 1.30189 1.30716 1.31679 1.34352 1.34867 1.35176 1.37033 1.39592 1.44948 1.47955 1.55894 1.64269 1.74216 1.80586 22.29470 22.46756 22.50599 22.53909 22.57001 22.58072 22.60880 22.62529 22.63840 22.64431 22.65202 22.65590 22.65986 22.66590 22.68397 22.69685 22.69805 22.73218 22.78823 31.58403 41.52651 41.56795 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 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452296 -0.308749 -0.206887 0.338489 0.331442 -0.449274 -0.457836 -0.438555 -0.408918 -0.722653 -0.764186 -0.732952 -0.731643 -0.121512 -0.293805 0.243905 0.298648 -0.342643 -0.386480 -0.789357 -0.244813 -0.246791 0.198272 0.202924 0.196865 0.207010 0.209540 0.211922 0.237920 0.217116 0.196240 0.213465 0.225940 0.230372 0.219134 0.219599 0.220907 0.229267 0.204973 0.212147 0.216493 0.208541 0.198075 0.227578 0.214293 0.355679 0.247251 0.231013 0.217042 0.239127 0.228794 0.223946 0.225418 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 O O N C C C C C C C C C C C C C C C C C C C -0.096618 -0.308749 -0.206887 0.338489 0.331442 -0.048077 -0.053962 -0.017093 0.046118 -0.087008 -0.095081 -0.077805 -0.094462 0.076563 0.148066 0.243905 0.298648 -0.095392 -0.155466 -0.104393 -0.020867 -0.021372 0.00000 4.80541562e-01 4.92658481e-01 -4.58721156e-01 2.61813744e+02 -2.46912993e+00 2.21306004e+02 1.00368706e+01 1.78883142e+00 1.67561960e+02 -7.1574 -4.3020 -0.0007 0.0001 0.0003 9.7443 21.7830 23.5462 36.8536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2851 22.3922 36.7557 53.7323 68.9442 92.0778 105.0055 120.9643 141.5857 148.7982 154.0795 170.0423 177.2750 189.6378 224.9606 227.0415 239.6660 257.7514 269.1236 288.6434 292.6610 303.6054 312.2336 324.0230 355.8951 377.7102 389.7546 398.1020 426.0717 434.3089 441.7615 453.7534 455.1451 469.8817 496.5804 501.1321 511.6911 541.4652 546.1957 591.3739 601.0710 699.2299 715.6365 719.9629 753.7876 755.2459 791.7403 797.5057 815.3021 842.6363 849.2710 865.9385 888.5790 896.3871 907.8302 910.6953 927.9909 962.4509 965.0875 972.3658 973.4102 975.2163 983.0715 987.3972 992.9840 1024.6006 1035.4576 1045.1521 1048.8397 1078.6393 1093.7169 1108.4635 1114.4296 1116.7287 1137.3224 1152.4641 1171.9701 1173.4203 1180.9337 1190.2439 1195.7517 1217.4913 1227.5284 1233.8457 1239.1839 1250.3518 1266.6235 1276.5755 1286.6362 1291.5127 1317.5478 1324.8996 1332.9933 1340.6247 1350.2585 1368.6422 1371.3641 1373.8040 1381.4250 1388.0621 1391.6405 1398.1248 1399.2352 1429.5905 1447.8384 1454.1718 1458.4884 1458.8876 1459.8935 1465.0837 1468.1632 1472.6871 1477.0101 1478.2069 1482.1325 1485.6495 1487.8718 1488.7149 1491.8234 1501.6710 1596.8765 1609.0263 2967.1867 2971.2965 2973.8098 2974.3235 2976.1874 2977.9123 2978.6234 2980.7174 2983.4265 2985.9640 2998.0901 3020.9509 3037.1376 3052.2932 3054.3027 3055.4313 3060.8802 3062.5783 3063.6544 3074.8566 3077.8856 3084.2108 3086.9553 3089.8525 3090.2839 3090.8818 3122.1825 3133.8615 3154.4313 3168.1163 3540.6805 3.8774 3.7434 4.0301 3.8737 4.1512 3.7433 3.6886 1.1461 1.6931 2.5709 3.0742 2.2355 3.3319 1.3710 1.5254 1.3189 1.3774 3.8190 3.9503 2.1947 1.3002 2.3599 2.4144 2.2376 2.5918 2.4555 2.5802 2.7869 2.4869 1.1381 2.8341 2.4873 3.2281 3.2514 2.6242 2.9977 3.3391 3.5042 4.4068 3.4647 6.4088 3.1318 2.5606 1.8517 4.0502 1.5165 1.8058 2.2374 4.7401 1.7956 1.6435 2.2804 1.8339 1.8800 1.6886 1.4998 1.3711 1.8103 1.5686 1.3321 2.4124 2.6362 1.6709 1.8699 1.3552 1.7805 1.7156 1.5325 2.0709 2.4987 1.8216 1.6918 2.3019 1.9225 2.1487 2.6786 1.1389 2.4648 2.7192 2.1977 1.4738 1.7579 1.6383 2.2844 1.5137 1.5256 3.0133 1.3097 1.4392 1.4789 1.2637 1.3811 1.2137 1.4146 1.5179 1.2487 1.2503 1.3147 2.7759 1.6054 1.2107 1.3034 1.4851 1.9783 1.0785 1.0938 1.0463 1.0600 1.0656 1.0668 1.0676 1.0667 1.2367 1.0582 1.0755 1.2302 1.0642 1.4166 1.2311 1.0696 6.7552 6.3152 1.0766 1.0377 1.0437 1.0587 1.0575 1.0538 1.0373 1.0456 1.0502 1.0446 1.0629 1.1007 1.1012 1.1053 1.1030 1.0964 1.0954 1.0981 1.0980 1.0974 1.0988 1.0996 1.0991 1.0982 1.0998 1.0982 1.0868 1.0889 1.0935 1.0996 1.0654 0.0010 0.0011 0.0032 0.0066 0.0116 0.0187 0.0240 0.0099 0.0200 0.0335 0.0430 0.0381 0.0617 0.0290 0.0455 0.0401 0.0466 0.1495 0.1686 0.1077 0.0656 0.1282 0.1387 0.1384 0.1934 0.2064 0.2309 0.2602 0.2660 0.1265 0.3259 0.3017 0.3940 0.4230 0.3813 0.4436 0.5151 0.6053 0.7746 0.7139 1.3642 0.9022 0.7726 0.5655 1.3559 0.5097 0.6669 0.8384 1.8564 0.7512 0.6984 1.0075 0.8531 0.8900 0.8200 0.7329 0.6957 0.9880 0.8608 0.7421 1.3467 1.4772 0.9514 1.0741 0.7873 1.1013 1.0837 0.9863 1.3423 1.7129 1.2839 1.2248 1.6844 1.4126 1.6375 2.0961 0.9216 1.9996 2.2343 1.8344 1.2416 1.5352 1.4545 2.0490 1.3695 1.4053 2.8483 1.2575 1.4037 1.4534 1.2925 1.4284 1.2706 1.4980 1.6306 1.3781 1.3853 1.4619 3.1211 1.8224 1.3814 1.5012 1.7132 2.3821 1.3321 1.3628 1.3113 1.3292 1.3381 1.3492 1.3559 1.3631 1.5895 1.3623 1.3920 1.5997 1.3881 1.8498 1.6142 1.4212 10.1492 9.6330 5.5844 5.3976 5.4381 5.5183 5.5187 5.5059 5.4221 5.4734 5.5075 5.4876 5.6291 5.9186 5.9845 6.0671 6.0627 6.0305 6.0469 6.0683 6.0719 6.1130 6.1332 6.1629 6.1709 6.1772 6.1883 6.1818 6.2420 6.3009 6.4106 6.5024 7.8692 0.0715 0.0372 0.0092 0.0385 1.1805 0.7035 0.4070 0.3872 2.1513 4.4378 1.7690 0.2715 3.9542 1.2042 0.8083 0.4583 0.8817 1.9726 1.6328 0.7057 1.0756 1.4077 2.6468 1.0935 0.9749 1.0382 3.5927 5.0084 2.8189 133.4320 3.2885 0.8821 9.3445 21.0977 4.6743 6.5628 2.2844 0.1298 0.8306 0.7835 8.1404 6.7776 6.6518 2.6714 19.1311 80.3012 3.2623 1.1926 6.8591 6.1057 3.8357 0.3751 4.1153 20.9011 3.9369 1.5571 3.0566 18.4007 9.8047 1.4587 66.1489 17.8336 7.1756 16.4611 1.9319 45.1530 20.6324 6.5389 15.3809 21.5509 3.2199 26.6457 46.5042 54.3575 40.4465 21.3594 8.4063 16.4261 7.5642 81.6155 12.3045 45.1403 48.5791 79.8305 17.2825 52.1435 45.8235 8.5630 2.3545 13.3027 6.6074 3.4738 6.4859 6.4785 6.8855 12.4724 20.0674 13.9508 12.8606 14.8673 18.5602 1.5219 30.4930 30.9905 3.0159 20.4873 14.4740 0.6643 3.0498 4.4627 12.2860 0.8918 9.2829 12.9479 14.0315 49.3639 11.5668 22.2193 40.1417 10.3028 14.7987 37.6612 36.4620 32.0276 24.1740 39.3153 27.9304 10.5519 26.8674 14.9773 48.2801 82.4635 44.2691 9.4322 16.5987 17.8217 56.6439 23.1773 41.3219 34.6330 25.6812 78.5517 54.8096 33.4490 37.7944 42.9238 28.2996 36.1830 9.2518 11.9074 37.9163 14.8143 11.8095 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.01 -0.12 -0.02 0.00 -0.07 0.02 0.00 -0.03 0.07 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.08 0.05 0.00 0.03 0.10 0.00 0.09 -0.02 -0.01 -0.06 0.14 0.01 -0.04 0.06 0.00 0.00 -0.07 0.00 0.06 -0.04 -0.01 -0.06 -0.01 0.00 -0.10 0.00 0.00 -0.11 -0.03 0.00 -0.02 -0.06 0.00 0.11 0.00 0.00 -0.11 -0.07 0.00 0.16 -0.09 0.00 0.21 -0.02 0.00 -0.06 -0.05 0.00 0.07 0.13 0.01 0.09 0.04 0.00 0.10 0.03 0.00 0.06 0.09 0.00 -0.01 0.08 0.00 0.15 0.16 0.01 0.09 -0.03 -0.01 -0.05 -0.05 -0.02 -0.06 0.17 0.00 -0.02 0.13 0.01 -0.09 0.16 0.01 -0.04 0.05 0.00 -0.05 0.10 0.01 0.02 0.02 -0.01 0.03 -0.11 0.00 0.04 -0.04 0.01 0.11 -0.10 0.01 0.08 -0.06 -0.01 -0.03 -0.01 -0.01 -0.10 -0.09 -0.01 -0.08 0.02 0.00 -0.11 -0.02 -0.03 -0.14 0.02 0.02 -0.13 -0.04 0.02 -0.13 0.02 0.00 -0.22 -0.10 0.00 0.26 -0.12 0.00 0.32 -0.15 -0.05 0.18 -0.02 0.06 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