Gaussian 09 GINC-KIMIK2028 CBGUSER 000293009 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,23,21,22,13,19,20,15,18,17,2,1/E:(14,15)(17,18)/CRV:13.3,14.3,15.3,17.3,18.3,20.3,21.3,23.1/rA:58O1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s2;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18558.inp" -scrdir="/scratch/" chk=000293009.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 000293009 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 R58 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 17 17 18 53 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 50 51 52 19 20 21 54 22 55 23 56 23 57 58 1.2133 1.4167 1.4323 1.0214 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1072 1.1072 1.5347 1.1071 1.107 1.5345 1.1071 1.1071 1.5347 1.1071 1.1071 1.5349 1.1075 1.1075 1.5345 1.107 1.107 1.5325 1.1072 1.1072 1.5352 1.1069 1.1069 1.5349 1.1095 1.1095 1.5272 1.1076 1.1076 1.5178 1.1094 1.1094 1.0959 1.0956 1.0959 1.4118 1.4055 1.395 1.086 1.3954 1.0951 1.3985 1.0896 1.3987 1.0903 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 17 17 18 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 13 17 17 48 14 14 14 50 50 51 1 1 2 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 53 53 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 50 51 52 51 52 52 2 15 15 19 20 20 21 54 54 22 55 55 23 56 56 23 57 57 22 58 58 126.2638 118.5628 115.1734 111.4177 109.8493 109.8493 109.8862 109.8863 105.799 111.4437 109.8778 109.8775 109.8608 109.8617 105.7631 111.4403 109.8624 109.8623 109.8866 109.8867 105.7456 111.4313 109.8758 109.8768 109.8568 109.8562 105.7896 111.372 109.8287 109.8288 109.9175 109.9177 105.8269 111.4511 109.8777 109.8782 109.8557 109.855 105.7666 111.4327 109.8824 109.8819 109.9007 109.9016 105.6823 111.4353 109.8622 109.8616 109.8685 109.8681 105.7907 111.0913 109.7558 109.7568 110.1036 110.1036 105.8988 111.4985 109.9596 109.9602 109.7807 109.7805 105.6986 111.4462 110.5199 110.5192 109.5882 109.5891 104.9782 111.7177 109.8547 109.8545 109.7051 109.7047 105.8343 110.4968 109.7605 109.7598 110.2656 110.2763 106.1918 111.6055 111.1918 111.6062 107.4244 107.3603 107.4239 122.2232 124.669 113.1078 117.1574 122.5471 120.2955 119.3632 120.9275 119.7093 119.2955 120.4857 120.2189 120.6025 119.5262 119.8713 120.7998 119.3238 119.8763 119.6435 120.1737 120.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 D148 D149 D150 D151 D152 D153 D154 D155 18 18 53 53 17 17 53 53 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 48 48 49 49 2 2 20 20 2 2 19 19 18 18 54 54 18 18 55 55 19 19 56 56 20 20 57 57 2 2 2 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 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 15 1 15 19 20 19 20 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 50 51 52 50 51 52 50 51 52 1 2 1 2 1 2 21 54 21 54 22 55 22 55 23 56 23 56 23 57 23 57 22 58 22 58 21 58 21 58 0.006 -179.9979 179.9994 -0.0046 179.9742 -0.028 -0.0194 179.9785 -179.995 -57.9803 57.9892 57.9951 -179.9902 -64.0206 -57.9851 64.0296 179.9991 -179.9979 57.9675 -57.9632 -58.0094 179.956 64.0253 58.0135 -64.0211 -179.9518 -179.9809 58.0191 -57.981 57.9946 -64.0054 179.9945 -57.956 -179.956 64.0439 179.9999 -57.9954 57.9949 -57.9795 64.0252 -179.9845 57.9793 179.984 -64.0257 -179.9875 57.9994 -57.9748 -57.9765 -179.9896 64.0362 58.0007 -64.0125 -179.9867 -179.9916 -57.9305 57.9464 58.0551 -179.8838 -64.0069 -58.0381 64.0231 179.9 -179.9878 -57.9797 58.0051 -57.9619 64.0462 -179.969 57.9862 179.9943 -64.021 -179.9873 58.0099 -57.9838 57.9622 -64.0406 179.9657 -57.9367 -179.9395 64.0668 179.9964 -57.997 57.9898 57.992 179.9985 -64.0147 -58.0002 64.0064 179.9932 -179.9953 -57.8799 57.8886 -58.1951 63.9203 179.6889 58.2032 -179.6814 -63.9128 -179.9958 58.0185 -58.0107 57.8944 -64.0914 179.8795 -57.8854 -179.8712 64.0997 179.9828 58.1654 -58.187 57.3311 -64.4863 179.1613 -57.3658 -179.1832 64.4644 60.0946 -179.9726 -60.04 -177.8337 -57.9008 62.0318 -61.9767 57.9562 177.8888 -0.0607 179.9433 121.4584 -58.5376 -121.586 58.418 179.9972 -0.0034 -0.0007 179.9987 -179.9972 0.0043 0.0005 -179.9979 0.0002 -179.9999 -179.9992 0.0007 0.0001 -180.0 179.9986 -0.0015 0.0004 -179.9998 -179.9994 0.0004 -0.0006 179.9996 179.9995 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 107541 LenC2= 13092 LenP2D= 39956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.18D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00128888 0.00000044 0.00000009 0.00000000 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 R55 R56 R57 R58 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 A102 A103 A104 A105 A106 A107 A108 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.39340 2.64259 2.69544 1.93325 2.92018 2.92016 2.09819 2.09836 2.92021 2.09814 2.09828 2.92027 2.09797 2.09819 2.92020 2.09838 2.09820 2.91996 2.09837 2.09830 2.92046 2.09830 2.09818 2.92066 2.09781 2.09724 2.92022 2.09827 2.09843 2.91774 2.09891 2.09903 2.92134 2.09825 2.09839 2.91416 2.09416 2.08921 2.91763 2.09649 2.09637 2.90363 2.09661 2.09968 2.09117 2.08951 2.09102 2.68679 2.68549 2.66376 2.07519 2.66773 2.06221 2.67300 2.07055 2.67222 2.07083 2.06957 2.25380 2.02064 2.00855 1.97761 1.90614 1.90769 1.90594 1.90832 1.85408 1.97941 1.90699 1.90641 1.90750 1.90566 1.85366 1.97948 1.90788 1.90538 1.90684 1.90633 1.85372 1.97793 1.90773 1.90623 1.90760 1.90638 1.85387 1.97660 1.90745 1.90583 1.90937 1.90612 1.85449 1.97921 1.90674 1.90696 1.90610 1.90703 1.85358 1.97922 1.90548 1.90905 1.90698 1.90514 1.85379 1.97835 1.90658 1.90711 1.90658 1.90731 1.85378 1.96944 1.90424 1.90545 1.91434 1.91133 1.85553 1.97872 1.90796 1.90827 1.90562 1.90560 1.85350 1.96636 1.91353 1.92668 1.90872 1.89344 1.85144 1.97167 1.90443 1.90488 1.91269 1.91235 1.85410 1.96518 1.92532 1.90352 1.92806 1.87999 1.85791 1.93665 1.94779 1.93644 1.88130 1.87738 1.88148 2.15524 2.14425 1.98343 2.04687 2.14689 2.08937 2.10010 2.09286 2.09022 2.08061 2.08154 2.12104 2.09857 2.08627 2.09834 2.11695 2.07558 2.09066 2.08078 2.10040 2.10201 0.03253 -3.08507 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-0.00004 -0.00002 0.00009 -0.00001 0.00001 -0.00010 -0.00002 -0.00003 -0.00001 0.00007 0.00006 -0.00004 0.00004 0.00003 -0.00009 -0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00003 0.00001 0.00004 0.00016 0.00010 0.00007 0.00006 0.00001 -0.00003 0.00007 0.00002 -0.00002 0.00012 0.00007 0.00005 0.00006 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00008 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00005 0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00011 0.00004 0.00006 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00008 0.00003 -0.00014 -0.00004 0.00008 -0.00010 -0.00001 0.00011 -0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00004 0.00004 -0.00009 0.00003 -0.00010 0.00006 -0.00007 -0.00005 -0.00005 0.00001 0.00000 0.00006 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 2.39340 2.64255 2.69505 1.93324 2.92029 2.92026 2.09808 2.09828 2.92031 2.09806 2.09819 2.92037 2.09790 2.09810 2.92031 2.09830 2.09809 2.92007 2.09829 2.09818 2.92055 2.09820 2.09810 2.92078 2.09773 2.09717 2.92032 2.09817 2.09834 2.91793 2.09879 2.09895 2.92140 2.09817 2.09830 2.91412 2.09410 2.08909 2.91771 2.09642 2.09629 2.90403 2.09652 2.09965 2.09100 2.08936 2.09086 2.68675 2.68543 2.66352 2.07507 2.66759 2.06224 2.67289 2.07048 2.67198 2.07077 2.06946 2.25387 2.02033 2.00879 1.97760 1.90608 1.90776 1.90592 1.90836 1.85406 1.97948 1.90703 1.90634 1.90750 1.90562 1.85365 1.97958 1.90788 1.90533 1.90687 1.90625 1.85372 1.97793 1.90775 1.90621 1.90766 1.90633 1.85385 1.97656 1.90753 1.90579 1.90941 1.90611 1.85446 1.97925 1.90669 1.90700 1.90608 1.90704 1.85357 1.97931 1.90543 1.90905 1.90692 1.90516 1.85378 1.97834 1.90658 1.90712 1.90655 1.90736 1.85375 1.96937 1.90422 1.90551 1.91435 1.91139 1.85551 1.97872 1.90800 1.90825 1.90562 1.90560 1.85348 1.96658 1.91345 1.92667 1.90860 1.89337 1.85150 1.97166 1.90443 1.90489 1.91270 1.91233 1.85411 1.96509 1.92542 1.90356 1.92797 1.87997 1.85799 1.93661 1.94782 1.93643 1.88131 1.87737 1.88149 2.15516 2.14426 1.98351 2.04704 2.14687 2.08922 2.10020 2.09272 2.09027 2.08064 2.08162 2.12093 2.09857 2.08624 2.09837 2.11700 2.07544 2.09074 2.08074 2.10037 2.10207 0.03251 -3.08496 -3.13179 0.03392 3.06944 -0.08329 -0.04957 3.08089 3.12622 -1.02432 0.99651 0.99759 3.13024 -1.13212 -1.02399 1.10865 3.12949 3.12973 0.99722 -1.02360 -1.02474 3.12594 1.10512 0.99709 -1.13542 3.12694 3.13493 1.00262 -1.01878 1.00255 -1.12976 3.13202 -1.01814 3.13273 1.11133 3.11349 -1.03624 0.98554 -1.03663 1.09683 3.11861 0.98415 3.11761 -1.14380 3.13465 1.00425 -1.01666 -1.01617 3.13661 1.11570 1.00525 -1.12516 3.13712 3.11860 -1.03398 0.98762 0.98620 3.11680 -1.14478 -1.03681 1.09380 3.11540 3.13726 -1.01562 1.00552 -1.01518 1.11513 3.13627 1.00542 3.13572 -1.12632 3.09928 0.96677 -1.05426 0.96951 -1.16300 3.09915 -1.05076 3.09991 1.07888 3.14109 -1.01170 1.01053 1.01077 3.14116 -1.11979 -1.01049 1.11991 -3.14104 3.11452 -1.03880 0.99472 -1.04186 1.08801 3.12153 0.98819 3.11806 -1.13161 3.13940 1.00730 -1.01183 1.00768 -1.12442 3.13963 -1.01175 3.13933 1.12020 -3.06191 1.05866 -0.97617 1.08868 -1.07394 -3.10876 -0.92330 -3.08591 1.16244 1.04467 -3.13996 -1.04132 -3.11106 -1.01251 1.08614 -1.08311 1.01544 3.11409 0.49589 -2.66965 2.65709 -0.50845 -1.60349 1.51415 3.12982 -0.01421 -0.00102 3.13813 -3.12897 0.01095 0.00123 3.14115 -0.00004 3.14047 -3.13920 0.00132 -0.00040 3.13889 -3.14028 -0.00099 0.00087 -3.14069 -3.13963 0.00199 -0.00066 3.14091 -3.13992 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000879 0.000106 0.004263 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688061e-06 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 R55 R56 R57 R58 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 17 17 18 53 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 50 51 52 19 20 21 54 22 55 23 56 23 57 58 1.2665 1.3984 1.4264 1.023 1.5453 1.5453 1.1103 1.1104 1.5453 1.1103 1.1104 1.5453 1.1102 1.1103 1.5453 1.1104 1.1103 1.5452 1.1104 1.1104 1.5454 1.1104 1.1103 1.5455 1.1101 1.1098 1.5453 1.1104 1.1104 1.544 1.1107 1.1108 1.5459 1.1103 1.1104 1.5421 1.1082 1.1056 1.5439 1.1094 1.1093 1.5365 1.1095 1.1111 1.1066 1.1057 1.1065 1.4218 1.4211 1.4096 1.0981 1.4117 1.0913 1.4145 1.0957 1.4141 1.0958 1.0952 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A102 A103 A104 A105 A106 A107 A108 17 17 18 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 13 17 17 48 14 14 14 50 50 51 1 1 2 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 53 53 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 50 51 52 51 52 52 2 15 15 19 20 20 21 54 54 22 55 55 23 56 56 23 57 57 22 58 58 129.1334 115.7739 115.0813 113.3088 109.2136 109.3024 109.2021 109.3387 106.2309 113.4117 109.2627 109.2291 109.2914 109.1863 106.2071 113.416 109.3132 109.1702 109.2537 109.2247 106.2106 113.3269 109.3048 109.2189 109.2975 109.2274 106.2192 113.2509 109.2891 109.196 109.3987 109.2125 106.2545 113.4003 109.2484 109.2609 109.2118 109.2651 106.2025 113.4011 109.1759 109.3803 109.2617 109.1565 106.2141 113.3513 109.2392 109.2691 109.2387 109.2808 106.2136 112.8407 109.105 109.1744 109.6836 109.5112 106.314 113.3722 109.3183 109.3358 109.1837 109.1827 106.1975 112.6642 109.6372 110.3907 109.3613 108.4863 106.0797 112.9683 109.1156 109.1418 109.5888 109.5695 106.2321 112.5964 110.3127 109.0635 110.4698 107.7157 106.4503 110.9617 111.6 110.9496 107.7905 107.5659 107.8007 123.4863 122.8566 113.6422 117.2771 123.0079 119.712 120.3269 119.912 119.7609 119.21 119.2633 121.5267 120.2392 119.5346 120.2262 121.2922 118.9219 119.7858 119.2196 120.3439 120.4364 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D147 D148 D149 D150 D151 D152 D153 D154 18 18 53 53 17 17 53 53 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 48 48 49 49 2 2 20 20 2 2 19 19 18 18 54 54 18 18 55 55 19 19 56 56 20 20 57 2 2 2 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 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 15 1 15 19 20 19 20 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 50 51 52 50 51 52 50 51 52 1 2 1 2 1 2 21 54 21 54 22 55 22 55 23 56 23 56 23 57 23 57 22 58 22 58 21 58 21 1.8641 -176.7615 -179.436 1.9384 175.8706 -4.764 -2.8368 176.5287 179.1254 -58.6883 57.0988 57.16 179.3463 -64.8666 -58.669 63.5173 179.3044 179.3102 57.1326 -58.6539 -58.718 179.1044 63.3179 57.1247 -65.0528 179.1607 179.6091 57.4424 -58.3768 57.4387 -64.728 179.4528 -58.3405 179.4928 63.6736 178.3956 -59.3711 56.469 -59.3937 62.8396 178.6796 56.3901 178.6234 -65.5366 179.6075 57.542 -58.2493 -58.2217 179.7128 63.9215 57.5982 -64.4673 179.7414 178.6739 -59.2486 56.5826 56.5016 178.5791 -65.5896 -59.4087 62.6689 178.5001 179.7451 -58.1948 57.6092 -58.1691 63.891 179.6951 57.6042 179.6642 -64.5317 177.5801 55.3933 -60.4036 55.5504 -66.6364 177.5667 -60.2041 177.609 61.8121 179.9736 -57.9652 57.9009 57.9132 179.9744 -64.1594 -57.8971 64.1641 -179.9697 178.4428 -59.5213 56.9897 -59.6961 62.3398 178.8508 56.6163 178.6522 -64.8368 179.8712 57.7118 -57.9752 57.735 -64.4243 179.8886 -57.9709 179.8697 64.1826 -175.4298 60.6549 -55.9221 62.3787 -61.5366 -178.1136 -52.9007 -176.816 66.607 59.8563 -179.9064 -59.6644 -178.25 -58.0128 62.2293 -62.0571 58.1801 178.4222 28.4104 -152.9542 152.2387 -29.1259 -91.8767 86.7587 179.3283 -0.811 -0.0591 179.8016 -179.2804 0.626 0.0703 179.9767 -0.0014 179.9365 -179.8623 0.0756 -0.0222 179.8466 -179.9263 -0.0576 0.0496 -179.9488 -179.8879 0.1137 -0.0379 179.9605 -179.9055 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 282.2307999999998 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-0.00015 -0.03018 0.00000 -0.02762 0.02124 0.00001 -0.00826 0.00010 0.18408 0.00021 0.02307 -0.02681 -0.00998 -0.00199 0.00000 -0.00174 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00069 0.00242 0.00002 0.03623 0.00000 -0.00001 -0.00001 -0.00002 0.00369 -0.00704 0.03426 -0.01925 0.04438 0.10231 -0.53529 0.21806 0.10540 -0.18924 -0.00024 0.04216 -0.14476 -0.00007 -0.53884 -0.03796 -0.10503 0.00059 0.09488 -0.31949 -0.21664 -0.41423 -0.00054 -0.31944 0.19860 0.19705 -0.19968 0.00153 0.14899 0.17859 -0.00044 0.05804 -0.00031 -0.39395 -0.00097 -0.15361 0.00058 0.00032 -0.01566 -0.00109 -0.35599 0.44381 0.00015 0.17145 0.08493 0.00046 -0.37783 -0.00078 -0.25261 -0.54031 0.00180 -0.14294 0.00092 -0.33956 0.25599 -0.00033 0.15900 -0.15397 0.00092 0.76357 -0.99335 -0.24814 0.00213 -0.00009 0.00053 -0.00044 -0.02829 0.00146 0.20832 0.00083 0.21654 0.00060 -0.78565 0.02028 0.86288 -0.12382 -0.77429 0.06809 -0.00123 0.97147 -2.32681 0.10576 -0.00307 -0.31651 -0.63954 -0.19584 0.00209 -0.61979 -0.17256 0.19802 0.41221 -0.00120 -0.12881 -0.10763 -0.24213 0.00480 0.00008 -0.00105 0.26606 -0.00035 -0.21044 -0.03469 0.26670 0.32600 0.13613 0.00009 -0.29219 -0.66297 0.00056 -0.13910 -0.86088 -0.00569 -0.23941 -1.94999 1.21358 0.01872 1.71155 0.73746 1.82193 -0.92114 1.16498 0.06245 -0.30983 -0.33638 -0.00251 -0.58875 0.22289 -0.29534 -0.11099 -0.05331 0.03399 0.22459 -0.44158 0.22797 0.04026 0.26034 0.33553 -0.02592 0.00015 0.77242 -0.25378 0.36130 0.75549 -0.00120 -0.56896 -0.35917 -0.23573 -0.07949 0.22184 0.03690 -0.00090 0.28072 -0.64830 -0.00155 0.08586 0.00127 -0.00402 -0.08223 -1.30497 0.00553 -2.11374 0.00906 0.00190 0.75468 0.00137 0.00293 0.09058 -0.01185 -0.10231 0.08201 -2.46733 -0.03585 0.17961 -0.00133 1.12793 -1.34131 0.81825 0.00068 0.94022 1.22459 -0.49205 -1.04915 -1.94616 0.63933 -0.02394 -0.04701 -0.05842 -0.00386 -0.00335 -0.01536 0.15247 -0.03179 -0.05029 0.00834 -0.00199 0.00180 -0.00190 0.00439 -0.00676 0.00782 -0.00337 -0.01288 -0.00186 -0.00267 -0.00322 -0.00240 -0.04228 -0.05101 0.00469 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.4598 -3.3090 -0.0494 3.3412 -145.0646 -139.4717 -145.6027 -15.6486 -0.2358 0.1490 -1.6849 3.9080 -2.2230 -15.6486 -0.2358 0.1490 357.2192 -4.6254 1.4204 110.8736 -83.6296 -1.6176 18.2449 0.5087 0.0955 1.7030 -45619.2140 -727.2167 -245.7156 -168.0946 59.4209 -10.8981 -3.6230 68.3082 -3.7027 -7488.8733 -8012.4650 -163.5154 8.5495 20.7728 -4.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,23,21,22,13,19,20,15,18,17,2,1/E:(14,15)(17,18)/CRV:13.3,14.3,15.3,17.3,18.3,20.3,21.3,23.1/rA:58O1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s2;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0459086 0.0293320 0.0290780 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= 247 247 248 248 251 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 107541 LenC2= 12953 LenP2D= 39515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 247 247 249 249 249 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -949.290463460314 -949.377242581116 -0.086779120802 -949.746256900333 -0.369014319217 -948.463514952274 1.282741948059 -949.785553406379 -1.322038454105 -949.919684158578 -0.134130752199 -949.920948335231 -0.001264176653 -949.921311206845 -0.000362871614 -949.921354783811 -0.000043576967 -949.921842507002 -0.000487723190 -949.921844429439 -0.000001922437 -949.921844226873 0.000000202565 -949.921845208960 -0.000000982087 -949.921845381860 -0.000000172899 -949.921845386169 -0.000000004309 -949.921845386246 -0.000000000077 -949.921845386283 -0.000000000036 -949.921845386 17 9.455008216479e+02 -5.458180300635e+03 1.936978241661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80910337e-01 -1.30186154e+00 -1.94360119e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005685414 0.072330571 0.001122378 0.002845906 0.008147100 0.000121278 0.000163711 0.006895165 0.000125417 -0.000232635 -0.006770198 -0.000120083 -0.000181360 -0.006632168 -0.000118916 0.000120061 0.006863847 0.000122231 0.000234354 0.006823887 0.000121969 -0.000264231 -0.006648638 -0.000114005 0.000054966 -0.005999941 -0.000110691 -0.000016401 0.006497161 0.000114898 0.001428352 0.005725738 0.000103035 -0.001448482 -0.005975080 -0.000101907 0.001697994 -0.000197026 -0.000031504 -0.001166902 0.000592919 0.000026467 -0.006756147 -0.000662741 0.000020290 -0.005926673 -0.001886760 -0.000024437 0.017080789 -0.074975636 -0.001192532 -0.016985138 -0.011660569 -0.000131991 -0.001687596 0.001009365 0.000022747 -0.009488636 0.014219616 0.000230603 0.007751214 -0.008517629 -0.000143897 0.004412819 0.006989785 0.000089263 0.010251952 0.004730897 0.000043039 0.000028019 -0.000029874 -0.002079743 0.000033529 -0.000073405 0.002078128 0.000005627 -0.000035725 0.002037248 0.000000018 0.000005506 -0.002039946 0.000011648 -0.000097789 0.001984416 0.000006980 -0.000057537 -0.001988025 0.000032913 -0.000073748 0.002081499 0.000028342 -0.000030380 -0.002083741 0.000029314 -0.000102571 0.002077522 0.000023767 -0.000058197 -0.002079818 0.000014871 0.000037212 -0.002052424 0.000020305 -0.000003441 0.002051860 0.000081417 -0.000311962 -0.001762769 0.000085055 -0.000344926 0.001751794 -0.000006289 -0.000046443 -0.002076525 -0.000001514 -0.000088659 0.002072390 -0.000258217 -0.000312908 -0.002202195 -0.000254407 -0.000362420 0.002195155 -0.000007120 0.000074605 0.002233936 -0.000009696 0.000121184 -0.002233162 -0.000248617 -0.002261358 0.000619293 -0.000262089 -0.002214882 -0.000681252 0.000903547 -0.000059486 0.001233837 0.000903449 -0.000041243 -0.001241813 0.001000097 0.000373280 -0.000193871 0.001000915 0.000383979 0.000202512 0.000721124 0.003827637 -0.005663060 -0.006561137 -0.002992853 -0.000027825 0.000745014 0.003666584 0.005773517 -0.003129636 -0.000368935 0.000007408 -0.002847696 -0.007280133 -0.000101500 0.002354894 -0.004267909 -0.000075199 0.003132309 -0.002992362 -0.000050883 0.000477269 0.003631203 0.000053350 0.005743492 0.001488294 0.000006235 0.074975636 0.008720379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.932545390530 -949.932537382524 0.000008008005 -949.932537892006 -0.000000509481 -949.932539643865 -0.000001751859 -949.932538473761 0.000001170104 -949.932539889737 -0.000001415976 -949.932539930436 -0.000000040699 -949.932539930542 -0.000000000106 -949.932539930627 -0.000000000085 -949.932539931 9 9.446971187067e+02 -5.418479331769e+03 1.917519911991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738422 -14.044521 -10.007045 -9.955804 -9.911908 -9.911617 -9.909917 -9.905389 -9.903182 -9.898630 -9.891026 -9.889634 -9.885217 -9.884319 -9.884224 -9.882921 -9.882532 -9.881953 -9.881802 -9.881599 -9.881505 -9.881373 -9.876189 -0.951474 -0.864045 -0.771275 -0.733221 -0.725602 -0.714346 -0.699000 -0.683627 -0.677053 -0.669058 -0.646955 -0.619668 -0.592192 -0.572591 -0.559621 -0.546063 -0.524702 -0.513193 -0.512728 -0.509408 -0.504008 -0.502676 -0.485678 -0.441912 -0.435990 -0.428382 -0.423494 -0.414253 -0.401179 -0.394960 -0.388973 -0.385551 -0.378110 -0.375013 -0.371634 -0.370383 -0.365184 -0.356035 -0.352565 -0.346240 -0.342416 -0.335507 -0.324482 -0.320775 -0.319469 -0.310666 -0.308033 -0.305318 -0.303945 -0.294671 -0.291646 -0.282774 -0.281816 -0.276040 -0.275012 -0.273794 -0.271957 -0.270661 -0.268130 -0.268045 -0.267395 -0.245943 -0.226864 -0.204234 -0.196853 -0.051107 -0.038233 -0.002644 0.044107 0.082760 0.087026 0.088032 0.088971 0.092339 0.093812 0.101217 0.104134 0.111938 0.113865 0.124033 0.127831 0.131331 0.133405 0.137791 0.142060 0.144851 0.147238 0.149128 0.151287 0.155528 0.156428 0.162401 0.164687 0.168861 0.172598 0.175781 0.178775 0.180942 0.182509 0.186179 0.189757 0.193470 0.194511 0.199175 0.200555 0.203791 0.204242 0.204957 0.210892 0.218831 0.220013 0.222977 0.228037 0.233222 0.234693 0.240473 0.242149 0.248288 0.249466 0.253520 0.262038 0.266530 0.272616 0.276848 0.279808 0.282167 0.288325 0.289907 0.296911 0.304317 0.307589 0.309368 0.310860 0.312169 0.313666 0.317509 0.320669 0.329873 0.333661 0.335111 0.341635 0.345655 0.354090 0.359189 0.359860 0.367049 0.371972 0.374695 0.377659 0.386284 0.391054 0.391951 0.394742 0.400025 0.402208 0.410614 0.411296 0.425354 0.430407 0.435511 0.438373 0.444280 0.452352 0.467186 0.468997 0.474692 0.481436 0.484746 0.489116 0.490988 0.503676 0.507826 0.515232 0.519930 0.525485 0.528100 0.537526 0.550092 0.558597 0.559639 0.576710 0.592699 0.598732 0.612784 0.619666 0.623460 0.646129 0.661252 0.666066 0.707314 0.731554 0.754284 0.783526 0.814803 0.830165 0.832390 0.840903 0.860487 0.882511 0.892771 0.910499 0.916807 0.923380 0.931876 0.946003 0.951712 0.957531 0.966333 0.967640 0.977363 0.982262 0.991358 0.994677 1.004507 1.009389 1.011393 1.023939 1.028280 1.029761 1.031860 1.051623 1.083635 1.086778 1.096946 1.107445 1.115809 1.118858 1.129653 1.138950 1.144434 1.160076 1.169366 1.176349 1.177339 1.179842 1.185346 1.188640 1.190931 1.197171 1.203040 1.229978 1.235268 1.278873 1.284816 1.328089 1.354137 1.366987 1.403297 1.416907 1.460748 1.485806 1.521357 1.579182 1.714030 22.294633 22.441130 22.494894 22.533760 22.544836 22.557284 22.562173 22.582627 22.602418 22.622224 22.632203 22.640800 22.656863 22.669973 22.674896 22.680043 22.688474 22.695042 22.697281 22.697874 22.769807 31.499707 41.558295 29.117261 22.044593 15.957831 15.957243 15.956072 15.954881 15.956232 15.955863 15.956238 15.954585 15.957942 15.958084 15.958099 15.958078 15.958933 15.958186 15.958048 15.958382 15.957982 15.958550 15.957881 15.957916 15.957728 2.454143 2.106828 1.548121 1.336357 1.330133 1.353140 1.395788 1.505824 1.593272 1.488114 1.445026 1.464646 1.519345 1.520406 1.446680 1.521388 1.450121 1.215425 1.562152 1.183233 1.266128 1.257830 1.262585 1.266970 1.184701 1.077782 0.901868 0.879913 0.927942 1.408003 1.312901 1.004279 1.082401 1.185400 1.151071 1.092768 1.169733 1.378374 1.293341 1.377795 1.301667 1.067222 1.199988 1.270784 1.352510 1.216785 1.337664 1.224218 1.371931 1.109323 1.205449 1.112035 1.179866 1.224215 1.072182 1.419489 1.181107 1.041783 1.178949 1.442315 1.011177 1.583556 1.136380 2.369787 1.549645 1.764390 1.376989 1.892740 1.252510 1.051699 0.970293 0.931849 1.045317 1.223663 0.996098 1.054653 1.704890 1.097242 1.064935 1.146583 1.113291 1.234855 1.295118 1.228188 1.124740 1.288133 1.364035 0.875377 1.149544 1.237302 0.980927 1.161235 1.594806 1.206491 1.190925 1.218999 1.253185 0.977935 0.911328 1.500165 1.306391 1.262556 1.053912 1.159545 1.237136 1.152289 1.174521 1.281065 1.587066 1.238856 1.320997 1.129845 1.368750 1.459802 1.410258 1.549402 1.508287 1.384233 1.593669 1.477969 1.280480 1.271282 1.429401 1.514638 1.429973 1.266405 1.619565 1.452746 1.658060 1.183135 1.772185 1.172561 1.056198 1.022058 1.389477 1.313938 1.264873 1.364425 1.487637 1.897593 1.709447 1.748895 1.422376 1.787546 1.515436 1.804134 1.478169 1.526230 1.836602 1.576799 1.555244 1.757003 1.645259 1.841856 1.585638 2.030279 2.040507 2.464942 1.882199 2.230663 1.940382 2.271909 2.086238 2.047507 1.719089 2.096960 1.827121 2.094280 1.440242 2.179908 2.554464 2.742644 2.866481 2.836340 2.499407 1.608646 1.983124 2.252453 1.163858 1.135882 2.140143 2.022915 2.006566 1.924695 2.677430 2.688232 1.883251 2.052273 1.995026 3.009459 2.078247 2.211590 2.651224 2.431162 2.957864 2.554197 3.035684 2.984244 2.726070 2.921053 2.897351 2.718995 3.054891 2.818735 3.062029 3.016018 3.123092 2.714865 2.754790 2.882711 3.103874 2.933293 2.640173 2.966576 3.081321 3.005879 2.717557 3.009136 3.060725 2.992976 2.568311 2.575376 2.576751 2.687982 2.639463 2.633005 2.612305 2.632094 2.623895 2.585105 2.583701 2.552420 2.592054 2.564704 2.570071 2.553141 2.574741 2.589402 2.613150 2.589924 2.751347 2.720710 2.661852 2.708740 2.750814 2.859158 2.818206 3.028398 3.416022 2.841254 3.136937 2.814447 2.844151 5.056738 57.409795 57.408656 57.415996 57.416439 57.408680 57.407630 57.415486 57.415029 57.412023 57.407548 57.391806 57.401548 57.393832 57.386073 57.394779 57.379136 57.376548 57.372237 57.374209 57.372231 57.381157 80.072129 105.845221 9.446971187067D+02 PT7495.500S 2018-04-24T10:26:34.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13241 0.85927 0.96965 0.83975 1.32981 1.07390 1.01898 0.43129 0.18851 0.36842 1.15917 0.83108 0.82176 0.76614 0.96457 0.97758 1.16822 0.11999 0.17485 0.49903 1.17429 0.81419 0.72382 0.61169 0.86784 0.87923 0.91405 0.05154 0.14204 0.21752 1.17429 0.81419 0.72383 0.61185 0.86753 0.87924 0.91440 0.05108 0.14118 0.21835 1.17429 0.81419 0.72375 0.61249 0.86721 0.87930 0.91482 0.05115 0.14044 0.21862 1.17429 0.81420 0.72393 0.61133 0.86783 0.87921 0.91408 0.05135 0.14181 0.21717 1.17429 0.81419 0.72374 0.61199 0.86794 0.87938 0.91407 0.05171 0.14247 0.21562 1.17429 0.81420 0.72396 0.61131 0.86748 0.87924 0.91436 0.05002 0.14174 0.21575 1.17429 0.81420 0.72365 0.61400 0.86563 0.87941 0.91667 0.04836 0.13795 0.21925 1.17429 0.81420 0.72431 0.61028 0.86772 0.87928 0.91433 0.04777 0.14078 0.20914 1.17428 0.81420 0.72297 0.61519 0.86933 0.88065 0.91342 0.05053 0.14178 0.19622 1.17430 0.81422 0.72532 0.60499 0.86615 0.87889 0.91451 0.04004 0.13757 0.20427 1.17427 0.81422 0.72317 0.61653 0.85038 0.88391 0.93020 0.03084 0.10220 0.24302 1.17429 0.81427 0.72486 0.59908 0.86140 0.88216 0.91642 0.04939 0.13804 0.20025 1.17423 0.81413 0.72191 0.66457 0.87406 0.89751 0.92018 0.10955 0.18393 0.23653 1.17423 0.81433 0.72650 0.67247 0.89381 0.90340 0.92140 0.17377 0.19495 0.23548 1.17451 0.81401 0.78933 0.24734 0.89042 0.87403 0.73289 0.06829 0.04306 0.15265 1.17440 0.81408 0.76798 0.29365 0.82257 0.94755 0.80411 -0.10274 -0.19570 0.19866 1.17431 0.81410 0.74781 0.53058 0.92116 0.92486 0.79936 0.10258 0.17970 0.26719 1.17432 0.81408 0.75168 0.53969 0.95628 0.91797 0.76754 0.07175 0.11415 0.23555 1.17439 0.81414 0.75713 0.49962 0.92919 0.93348 0.75775 0.05367 0.03863 0.24112 1.17439 0.81408 0.75597 0.52397 0.92446 0.94487 0.74931 -0.03875 0.13452 0.24548 1.17437 0.81417 0.75383 0.51290 0.94103 0.91530 0.77173 0.14272 -0.01474 0.24859 0.51559 0.28625 0.51559 0.28625 0.51549 0.28571 0.51549 0.28571 0.51539 0.28518 0.51539 0.28518 0.51555 0.28654 0.51555 0.28655 0.51558 0.28690 0.51557 0.28690 0.51541 0.28730 0.51541 0.28730 0.51485 0.28408 0.51485 0.28410 0.51528 0.29031 0.51529 0.29029 0.51550 0.29273 0.51551 0.29272 0.51509 0.29308 0.51509 0.29308 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13251 0.85919 0.97291 0.86161 1.31510 1.03314 1.03169 0.44825 0.22573 0.37095 1.15916 0.83109 0.82453 0.75277 0.97461 1.00064 1.14047 0.13187 0.20316 0.44247 1.17431 0.81421 0.72341 0.61909 0.85956 0.87762 0.91361 0.05043 0.14401 0.21042 1.17431 0.81421 0.72344 0.61907 0.85931 0.87762 0.91399 0.04967 0.14328 0.21070 1.17431 0.81421 0.72341 0.61946 0.85896 0.87788 0.91436 0.04947 0.14287 0.21096 1.17431 0.81421 0.72351 0.61870 0.85960 0.87753 0.91365 0.05019 0.14370 0.20977 1.17431 0.81421 0.72339 0.61922 0.85964 0.87787 0.91345 0.05049 0.14479 0.20800 1.17431 0.81421 0.72358 0.61849 0.85932 0.87750 0.91393 0.04894 0.14375 0.20774 1.17431 0.81421 0.72334 0.62082 0.85747 0.87871 0.91594 0.04758 0.14111 0.21217 1.17431 0.81422 0.72386 0.61768 0.85976 0.87747 0.91363 0.04742 0.14331 0.20143 1.17431 0.81421 0.72291 0.62154 0.86068 0.87915 0.91226 0.04881 0.14518 0.19092 1.17432 0.81423 0.72488 0.61171 0.85870 0.87680 0.91352 0.03960 0.13983 0.19958 1.17428 0.81424 0.72369 0.61848 0.84204 0.88748 0.93068 0.03102 0.11610 0.22693 1.17431 0.81428 0.72449 0.60692 0.85316 0.87930 0.91604 0.04952 0.14068 0.19812 1.17426 0.81414 0.72265 0.67104 0.86718 0.88883 0.92100 0.10363 0.17387 0.23669 1.17427 0.81436 0.72500 0.68401 0.88546 0.89738 0.91554 0.17184 0.19543 0.23342 1.17457 0.81404 0.78823 0.27250 0.87964 0.85055 0.73588 0.08514 0.04168 0.15160 1.17441 0.81412 0.76710 0.30402 0.81212 0.93753 0.81657 -0.10514 -0.17396 0.17250 1.17434 0.81412 0.74716 0.54679 0.91449 0.90803 0.80410 0.11093 0.17133 0.25671 1.17436 0.81409 0.75257 0.54995 0.93931 0.90496 0.77950 0.07208 0.12979 0.23155 1.17442 0.81416 0.75688 0.51286 0.91584 0.91754 0.76936 0.04372 0.05929 0.23422 1.17443 0.81412 0.75619 0.53262 0.91200 0.92770 0.76100 -0.02392 0.13085 0.22984 1.17440 0.81419 0.75382 0.52745 0.93248 0.89778 0.77741 0.14601 0.00203 0.22940 0.51398 0.29331 0.51392 0.29237 0.51390 0.29192 0.51389 0.29285 0.51385 0.29073 0.51386 0.29253 0.51387 0.29319 0.51393 0.29360 0.51390 0.29244 0.51397 0.29441 0.51379 0.29446 0.51380 0.29408 0.51365 0.29179 0.51359 0.28762 0.51371 0.29717 0.51366 0.29715 0.51416 0.29809 0.51352 0.29782 0.51356 0.29880 0.51354 0.29884 0.51285 0.28097 0.51052 0.25215 0.51417 0.29124 0.51420 0.29116 0.51265 0.27247 0.50712 0.25127 0.51094 0.27944 0.51144 0.27380 0.51097 0.27934 0.49795 0.19934 0.51587 0.26633 0.50555 0.18616 0.51608 0.25834 0.51573 0.25771 0.51571 0.25595 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 54 55 56 57 58 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251103 -0.460765 -0.386671 -0.385604 -0.385872 -0.385160 -0.385372 -0.381753 -0.385651 -0.373089 -0.369982 -0.353185 -0.364957 -0.356817 -0.573307 -0.696701 0.206170 0.480736 -0.448012 -0.348160 -0.198301 -0.214835 -0.254976 0.192707 0.193708 0.194189 0.193261 0.195413 0.193608 0.192939 0.192470 0.193660 0.191618 0.191756 0.192119 0.194559 0.198793 0.189125 0.189193 0.187754 0.188659 0.187644 0.187621 0.206175 0.237327 0.194594 0.194635 0.214881 0.241610 0.209620 0.214763 0.209691 0.302706 0.217795 0.308293 0.225576 0.226562 0.228344 0.00000 -1.07012571e-01 -1.33826967e+00 -4.09101703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2720 -3.4015 -1.0398 3.5673 -140.6037 -141.4372 -145.8600 -16.0142 -7.1012 0.9644 2.0299 1.1964 -3.2264 -16.0142 -7.1012 0.9644 378.1546 -5.2378 1.1496 102.6617 -80.6958 -51.2429 17.0381 -3.1844 -5.8804 12.0456 -46188.7494 -710.6208 -329.3472 -123.0497 -407.2209 -34.1439 -12.9573 129.4354 -34.4926 -7782.6366 -8209.8257 -169.8245 145.5732 1.5759 -35.6823 0 -949.9325399 8.926E-9 1.51E-4 1.5091822,0.889531,-2.3987132,-11.9062028,-5.2795512,0.7169875 C01 [X(C21H35N1O1)] -0.1070126 -1.3382697 -0.4091017 @ -0.000475566 -0.000426159 -0.000149950 0.000789514 0.000215570 -0.000012371 0.000021332 -0.000016393 -0.000042633 -0.000007622 0.000008154 0.000017851 0.000006716 0.000022405 -0.000004201 0.000015446 -0.000002323 -0.000059524 0.000020274 -0.000025004 -0.000006869 -0.000016008 -0.000000539 0.000032633 0.000028671 0.000005235 -0.000040168 0.000024826 -0.000004432 -0.000059964 -0.000060024 0.000131766 0.000107945 -0.000015566 0.000001914 0.000043566 -0.000342497 0.000160847 -0.000532138 0.000059328 -0.000054984 -0.000003522 0.000170404 -0.000278206 0.000247504 -0.000133087 0.000034986 0.000005177 0.000540125 -0.000104349 0.000381983 -0.000719678 -0.000029363 -0.000390722 0.000479876 0.000239485 0.000010570 -0.000083441 -0.000001255 -0.000031304 -0.000254752 -0.000155142 0.000001763 0.000281138 -0.000250269 -0.000069546 -0.000073539 0.000302559 0.000118368 -0.000009423 -0.000046863 0.000018064 -0.000000512 0.000062455 -0.000037914 -0.000003079 -0.000063158 -0.000005785 0.000012555 0.000044718 0.000041810 -0.000009525 -0.000064412 -0.000006120 0.000017460 0.000053988 0.000041421 -0.000003418 0.000055885 -0.000030963 -0.000007450 -0.000036480 0.000020969 0.000001233 0.000061192 -0.000044346 -0.000003816 -0.000061743 0.000019028 0.000008842 0.000028419 0.000039286 0.000005804 -0.000044041 -0.000006375 0.000026828 0.000039238 0.000031213 -0.000008816 -0.000020219 -0.000010301 -0.000005814 -0.000020625 0.000019112 -0.000009804 0.000035355 -0.000022083 0.000027924 -0.000113855 0.000026153 0.000010149 0.000043289 -0.000060473 0.000005983 -0.000022209 0.000000030 -0.000004555 0.000002537 0.000032519 -0.000003654 -0.000060979 0.000059434 0.000043284 0.000044879 0.000180305 -0.000024365 0.000027270 -0.000029414 -0.000003017 0.000023363 0.000019316 -0.000093104 0.000060072 0.000102982 -0.000049752 0.000277095 -0.000304230 0.000005183 0.000002135 0.000027900 0.000002235 0.000001454 -0.000000124 0.000009333 -0.000017478 0.000015142 -0.000160425 -0.000022165 0.000164745 -0.000083892 -0.000049917 -0.000043866 0.000145794 -0.000015477 0.000134998 -0.000027890 0.000026956 -0.000032510 -0.000061582 0.000041456 0.000072622 -0.000004585 -0.000046642 0.000003010 282.2307999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,23,21,22,13,19,20,15,18,17,2,1/E:(14,15)(17,18)/CRV:13.3,14.3,15.3,17.3,18.3,20.3,21.3,23.1/rA:58O1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s2;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000293009 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H35NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,23,21,22,13,19,20,15,18,17,2,1/E:(14,15)(17,18)/CRV:13.3,14.3,15.3,17.3,18.3,20.3,21.3,23.1/rA:58O1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s2;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21197.inp" -scrdir="/scratch/" chk=000293009-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 000293009 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000693 0.000159 0.093363 0.022531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.648922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.3297578151 300 692 300 88 88 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 58 58 58 1.00e+00 60 F C21H35NO 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 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,23,21,22,13,19,20,15,18,17,2,1/E:(14,15)(17,18)/CRV:13.3,14.3,15.3,17.3,18.3,20.3,21.3,23.1/rA:58O1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s2;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0459085 0.0293320 0.0290780 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 107541 LenC2= 12953 LenP2D= 39515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 248 249 250 250 250 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -949.323438217254 -949.347399527942 -0.023961310688 -949.710205712952 -0.362806185010 -947.261537628391 2.448668084561 -949.617369012641 -2.355831384250 -949.907787066034 -0.290418053392 -949.926240308181 -0.018453242147 -949.932040598283 -0.005800290102 -949.932969385454 -0.000928787171 -949.932979875269 -0.000010489815 -949.932495593390 0.000484281879 -949.932497432012 -0.000001838622 -949.932496971649 0.000000460363 -949.932497812492 -0.000000840843 -949.932497832426 -0.000000019933 -949.932497834252 -0.000000001826 -949.932497834376 -0.000000000124 -949.932497834442 -0.000000000066 -949.932497834 18 9.446970456348e+02 -5.418479094065e+03 1.917519792780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292774 IEndB= 292774 NGot= 939524096 MDV= 939338263 LenX= 939338263 LenY= 939247822 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523212 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= 490000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.10D+02 1.33D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.29D+02 3.21D+00. 174 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 3.51D-01 5.47D-02. 171 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 9.34D-05 8.07D-04. 73 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.26D-08 2.51D-05. 5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.83D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 9.50D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 773 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.601 -0.645 214.895 -13.084 3.969 159.279 463.511 -7.643 421.207 -29.775 19.545 278.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4781.200S 2018-04-24T10:46:36.000+02:00 -18.73843 -14.04451 -10.00705 -9.95580 -9.91191 -9.91162 -9.90992 -9.90539 -9.90318 -9.89864 -9.89103 -9.88964 -9.88522 -9.88432 -9.88422 -9.88293 -9.88253 -9.88195 -9.88180 -9.88160 -9.88150 -9.88137 -9.87619 -0.95148 -0.86404 -0.77127 -0.73322 -0.72560 -0.71435 -0.69900 -0.68363 -0.67705 -0.66906 -0.64695 -0.61967 -0.59219 -0.57259 -0.55962 -0.54606 -0.52470 -0.51319 -0.51273 -0.50941 -0.50401 -0.50268 -0.48568 -0.44191 -0.43600 -0.42839 -0.42349 -0.41425 -0.40118 -0.39496 -0.38897 -0.38555 -0.37811 -0.37501 -0.37163 -0.37038 -0.36519 -0.35604 -0.35257 -0.34624 -0.34242 -0.33551 -0.32448 -0.32078 -0.31947 -0.31067 -0.30803 -0.30532 -0.30394 -0.29467 -0.29165 -0.28277 -0.28182 -0.27604 -0.27501 -0.27379 -0.27195 -0.27066 -0.26813 -0.26805 -0.26740 -0.24594 -0.22687 -0.20424 -0.19685 -0.05111 -0.03824 -0.00264 0.04410 0.08276 0.08702 0.08803 0.08897 0.09235 0.09381 0.10122 0.10414 0.11194 0.11387 0.12404 0.12783 0.13133 0.13341 0.13779 0.14207 0.14485 0.14724 0.14913 0.15129 0.15553 0.15643 0.16239 0.16469 0.16886 0.17260 0.17578 0.17876 0.18094 0.18251 0.18618 0.18975 0.19346 0.19450 0.19917 0.20056 0.20379 0.20424 0.20495 0.21089 0.21883 0.22001 0.22297 0.22802 0.23322 0.23468 0.24047 0.24214 0.24829 0.24946 0.25352 0.26203 0.26650 0.27261 0.27685 0.27980 0.28216 0.28831 0.28990 0.29691 0.30430 0.30758 0.30935 0.31085 0.31216 0.31366 0.31748 0.32066 0.32986 0.33365 0.33511 0.34165 0.34565 0.35407 0.35919 0.35986 0.36704 0.37197 0.37470 0.37766 0.38628 0.39104 0.39195 0.39474 0.40001 0.40222 0.41063 0.41130 0.42536 0.43042 0.43551 0.43837 0.44429 0.45236 0.46720 0.46901 0.47469 0.48145 0.48474 0.48912 0.49099 0.50368 0.50782 0.51523 0.51992 0.52548 0.52810 0.53753 0.55009 0.55860 0.55964 0.57671 0.59269 0.59875 0.61280 0.61967 0.62347 0.64615 0.66124 0.66605 0.70732 0.73155 0.75428 0.78355 0.81480 0.83017 0.83239 0.84091 0.86049 0.88251 0.89277 0.91051 0.91681 0.92339 0.93188 0.94600 0.95171 0.95753 0.96633 0.96764 0.97735 0.98226 0.99136 0.99467 1.00451 1.00939 1.01139 1.02393 1.02829 1.02976 1.03187 1.05161 1.08362 1.08678 1.09692 1.10743 1.11581 1.11885 1.12965 1.13895 1.14443 1.16007 1.16936 1.17635 1.17733 1.17984 1.18534 1.18864 1.19093 1.19717 1.20304 1.22998 1.23526 1.27887 1.28482 1.32808 1.35413 1.36698 1.40329 1.41691 1.46075 1.48583 1.52136 1.57919 1.71402 22.29463 22.44113 22.49490 22.53376 22.54484 22.55728 22.56217 22.58263 22.60242 22.62222 22.63220 22.64080 22.65686 22.66997 22.67489 22.68004 22.68847 22.69504 22.69728 22.69788 22.76981 31.49971 41.55829 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 54 55 56 57 58 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251016 -0.460622 -0.386658 -0.385557 -0.385824 -0.385120 -0.385432 -0.381705 -0.385627 -0.373043 -0.370054 -0.353125 -0.365077 -0.356768 -0.573266 -0.696731 0.206050 0.480533 -0.448059 -0.347971 -0.198317 -0.214807 -0.254949 0.192702 0.193695 0.194173 0.193235 0.195404 0.193591 0.192916 0.192456 0.193673 0.191636 0.191728 0.192099 0.194560 0.198799 0.189106 0.189165 0.187780 0.188683 0.187619 0.187591 0.206203 0.237355 0.194575 0.194623 0.214877 0.241588 0.209620 0.214770 0.209696 0.302667 0.217767 0.308321 0.225582 0.226559 0.228331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.251016 -0.157955 -0.000262 0.001851 0.003170 0.000252 -0.000123 0.002122 0.007733 0.005228 0.006409 0.022085 0.078481 0.032431 -0.116801 -0.062645 0.206050 0.480533 -0.230292 -0.039650 0.027265 0.011752 -0.026618 0.00000 -1.06626219e-01 -1.38418660e+00 -2.06203243e-01 3.60601499e+02 -6.44750933e-01 2.14895403e+02 -1.30838102e+01 3.96917012e+00 1.59279493e+02 -50.7943 -8.4858 -2.5738 -0.0024 0.0012 0.0022 3.5171 9.2387 15.1438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.2709 -6.0058 13.1937 15.3517 25.4038 35.3598 39.8746 63.6605 64.2664 72.9565 78.6756 92.6639 98.1576 106.7684 115.7418 125.0134 130.2174 139.0918 146.6335 152.9560 181.8985 226.8501 231.8198 238.3224 258.4684 301.8972 332.0050 347.8831 368.5467 408.3085 431.8174 439.7643 493.9185 498.7490 505.7984 550.9065 605.9868 614.8238 639.8625 697.6035 715.9500 717.0090 717.6144 720.9148 726.7055 737.8669 757.5256 769.1626 787.5096 818.3136 830.3554 843.6785 867.6990 887.3275 911.9795 917.9021 927.5450 956.5713 972.3841 975.7526 984.4165 985.9074 997.8441 1001.7048 1004.3807 1023.3814 1027.3306 1030.9499 1039.5542 1055.7551 1069.1800 1078.4335 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