Gaussian 09 GINC-KIMIK2029 CBGUSER 000040395 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:22,23,9,18,19,24,25,7,20,21,6,8,12,13,14,15,16,17,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(15,16)(17,18)(19,20)(24,25)/CRV:6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:55OONNCCCCCC3C3CCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s3s7;s5;s1;s2s10;s3;s4s12;s10;s11;s14;s15s16;s4;s4;s16;s17;s18;s19;s20;s21s24;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s3;s13;s13;s14;s15;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19883.inp" -scrdir="/scratch/" chk=000040395.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000040395 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 5 10 5 11 8 12 37 13 18 19 6 9 7 26 27 8 28 29 30 31 32 33 34 11 14 15 13 35 36 38 39 16 40 17 41 17 20 21 22 42 43 23 44 45 24 46 25 47 48 49 50 51 52 53 25 54 55 1.4487 1.3621 1.4487 1.362 1.4582 1.456 1.0196 1.4588 1.4637 1.4638 1.5281 1.5281 1.5262 1.0972 1.0971 1.5278 1.0966 1.0967 1.0968 1.0969 1.095 1.095 1.0963 1.3729 1.3795 1.3796 1.5259 1.0975 1.0949 1.098 1.0989 1.4058 1.0861 1.4058 1.086 1.4266 1.4033 1.4033 1.5193 1.0958 1.0956 1.5192 1.0951 1.0979 1.3953 1.0881 1.3953 1.0881 1.0955 1.0941 1.0959 1.097 1.0935 1.0934 1.392 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 12 13 13 18 1 1 1 2 2 6 5 5 5 7 7 26 6 6 6 8 8 28 3 3 3 7 7 30 5 5 5 32 32 33 1 1 11 2 2 10 3 3 3 13 13 35 4 4 4 12 12 38 10 10 16 11 11 17 14 14 17 15 15 16 4 4 4 22 22 42 4 4 4 23 23 44 16 16 24 17 17 25 18 18 18 48 48 49 19 19 19 51 51 52 20 20 25 21 21 24 1 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 10 11 12 37 37 18 19 19 2 6 9 6 9 9 7 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 11 14 14 10 15 15 13 35 36 35 36 36 12 38 39 38 39 39 16 40 40 17 41 41 17 20 20 16 21 21 22 42 43 42 43 43 23 44 45 44 45 45 24 46 46 25 47 47 48 49 50 49 50 50 51 52 53 52 53 53 25 54 54 24 55 55 101.3747 101.3758 110.896 109.7922 109.8802 110.5876 110.5888 110.3141 112.5199 108.3998 108.4073 108.4106 108.4028 110.715 111.2355 109.8944 109.8398 108.7812 109.0491 107.9704 110.911 110.4435 110.3918 108.7051 108.8068 107.4921 110.3198 109.899 110.242 109.0938 109.3599 107.8794 111.311 111.3277 110.4452 109.3029 107.1379 107.1407 112.3637 125.8492 121.7871 112.3659 125.8385 121.7957 110.1676 109.9386 108.6659 109.149 111.2061 107.6746 110.1616 112.2016 110.3606 109.7102 107.2841 106.9572 118.3486 120.2863 121.3651 118.3491 120.2932 121.3577 119.8675 120.9919 119.1406 119.852 120.9919 119.156 111.1845 114.1372 109.4211 110.5796 105.5435 105.4555 111.1821 112.0972 109.2654 110.7033 109.0757 104.2498 120.705 120.5612 118.7338 120.6983 120.5649 118.7368 111.7146 112.634 109.5284 108.8868 107.2094 106.6004 108.4218 113.4148 113.6947 105.7529 105.8893 109.0874 120.1523 119.8944 119.9533 120.1478 119.8954 119.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 5 5 12 12 12 37 37 37 8 8 8 37 37 37 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 14 14 1 1 11 11 2 2 10 10 3 3 3 35 35 35 36 36 36 10 10 40 40 11 11 41 41 14 14 20 20 14 14 17 17 15 15 16 16 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 16 16 46 46 17 17 47 47 20 20 54 54 1 1 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 5 5 5 10 10 5 5 5 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 2 6 9 11 14 1 6 9 10 15 7 30 31 7 30 31 13 35 36 13 35 36 12 38 39 12 38 39 22 42 43 22 42 43 23 44 45 23 44 45 7 26 27 7 26 27 7 26 27 32 33 34 32 33 34 32 33 34 8 28 29 8 28 29 8 28 29 3 30 31 3 30 31 3 30 31 2 15 2 15 16 40 16 40 17 41 17 41 4 38 39 4 38 39 4 38 39 17 20 17 20 16 21 16 21 15 21 15 21 24 46 24 46 25 47 25 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 25 54 25 54 24 55 24 55 21 55 21 55 -0.0206 -119.9042 119.8584 0.0149 -179.9739 0.0182 119.8956 -119.8634 -0.0084 179.983 -179.549 -59.2167 59.5657 58.834 179.1663 -62.0513 178.8779 58.5487 -59.0611 -59.5566 -179.8859 62.5043 -78.4553 44.0854 163.2597 159.0475 -78.4118 40.7625 177.3407 -56.7312 61.1492 -60.0017 65.9264 -176.1933 62.6583 -172.8329 -57.7881 -59.9985 64.5103 179.5551 59.6586 -60.869 -179.514 -62.7627 176.7097 58.0647 178.4474 57.9198 -60.7252 179.8169 57.5934 -61.302 -57.762 -179.9855 61.1191 61.0326 -61.1909 179.9137 178.6284 58.0437 -60.6934 -60.19 179.2253 60.4882 57.3376 -63.2471 178.0157 179.1295 58.3147 -59.4597 -59.261 179.9242 62.1498 57.5173 -63.2975 178.9281 -0.0045 -179.9962 179.9848 -0.0069 179.9889 -0.0145 0.0011 179.9977 -179.9905 0.0278 0.0001 -179.9815 179.2475 55.2523 -60.5926 -59.9486 176.0561 60.2113 58.7019 -65.2934 178.8618 0.011 -179.9907 -179.9855 0.0128 0.012 179.9956 179.9935 -0.023 -0.0177 179.9984 179.984 0.0001 -179.9861 -0.0018 0.0122 179.9964 -179.995 0.0204 -0.0113 -179.9959 -48.1502 74.7754 -166.7799 -176.0275 -53.102 65.3428 70.401 -166.6735 -48.2288 -175.4443 67.422 -57.9729 59.2638 -57.8699 176.7352 -54.8859 -172.0196 62.5855 -0.0133 179.9932 -179.9979 0.0086 0.0103 -179.9944 179.9952 -0.0095 0.002 -179.9932 179.9955 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 16768 LenP2D= 50053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00275 0.00394 0.00396 0.00416 0.00437 0.00472 0.00559 0.00574 0.00826 0.00900 0.00930 0.01116 0.01922 0.01955 0.01964 0.02077 0.02093 0.02097 0.02099 0.02158 0.02163 0.02166 0.02171 0.02178 0.02188 0.02217 0.02298 0.02341 0.02353 0.03459 0.03664 0.03913 0.04205 0.04352 0.04541 0.04640 0.04774 0.04835 0.04908 0.05479 0.05509 0.05542 0.05562 0.05582 0.05637 0.05693 0.05700 0.05703 0.05707 0.05736 0.08207 0.08547 0.08673 0.09062 0.09160 0.09317 0.09461 0.09645 0.10140 0.11949 0.12130 0.12393 0.12698 0.12825 0.12987 0.13222 0.13291 0.14947 0.15706 0.15921 0.15982 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16026 0.16049 0.16070 0.16281 0.19192 0.19958 0.20402 0.21173 0.21831 0.21881 0.21990 0.22000 0.22128 0.22586 0.22908 0.23360 0.23948 0.24555 0.24810 0.24948 0.25018 0.26234 0.26914 0.29567 0.29676 0.29946 0.30248 0.30603 0.30903 0.31067 0.33776 0.33850 0.33942 0.33987 0.33998 0.34002 0.34019 0.34046 0.34058 0.34071 0.34091 0.34119 0.34135 0.34173 0.34189 0.34237 0.34241 0.34272 0.34292 0.34380 0.34398 0.34468 0.34989 0.35029 0.35061 0.35252 0.35260 0.35276 0.35587 0.36468 0.36902 0.37483 0.37646 0.37870 0.38164 0.41138 0.41505 0.42225 0.43038 0.43715 0.44423 0.44743 0.45844 0.46218 0.46663 0.47846 0.49059 0.49489 0.53257 RFO step: Lambda=-7.12582851D-09. 1 2 0.00049675 0.00000007 0.00000005 0.00000004 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 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 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 2.85578 2.66185 2.85744 2.66261 2.79047 2.79346 1.94779 2.80196 2.80547 2.80562 2.89290 2.88417 2.91315 2.09317 2.09364 2.91226 2.09426 2.08698 2.09588 2.12045 2.08506 2.08505 2.08393 2.70412 2.61093 2.61076 2.91794 2.08993 2.11525 2.11829 2.08819 2.72667 2.06651 2.72685 2.06664 2.75033 2.70668 2.70640 2.91060 2.11768 2.09067 2.93773 2.08977 2.09161 2.64352 2.07236 2.64359 2.07239 2.08709 2.08811 2.08949 2.09029 2.08885 2.08925 2.69971 2.07025 2.07024 1.86492 1.86405 2.01064 1.94116 1.94463 1.97028 1.98946 2.01104 1.83726 1.90872 1.89483 1.90444 1.89457 2.01565 1.99340 1.87653 1.87294 1.92264 1.92521 1.86808 1.95335 1.90324 1.92175 1.91036 1.90091 1.87246 1.93260 1.88302 1.96940 1.91266 1.90680 1.85723 1.92102 1.92103 1.92366 1.90252 1.89777 1.89740 1.92297 2.22861 2.13152 1.92295 2.22771 2.13242 1.92228 1.89705 1.97370 1.89387 1.91621 1.85807 1.95768 1.95566 1.90774 1.90247 1.88148 1.85453 2.05569 2.12151 2.10597 2.05544 2.12175 2.10599 2.09585 2.11492 2.07242 2.09545 2.11491 2.07283 1.97938 1.95561 1.86970 1.90851 1.89253 1.85231 2.03253 1.88977 1.87082 1.90630 1.90388 1.85214 2.11380 2.07244 2.09694 2.11376 2.07237 2.09706 1.92230 1.95772 1.92263 1.88849 1.89587 1.87510 1.92215 1.95002 1.94172 1.87926 1.88201 1.88616 2.09687 2.09631 2.09000 2.09669 2.09653 2.08997 -0.14208 -2.18608 1.88383 0.09024 -3.06527 0.14349 2.19039 -1.88260 -0.09404 3.06297 -3.13011 -1.03707 1.00956 0.91902 3.01206 -1.22449 3.06462 0.99196 -1.06740 -0.98625 -3.05891 1.16491 -1.45457 0.69190 2.74286 2.49055 -1.64617 0.40479 2.87198 -1.24012 0.78453 -1.08350 1.08760 3.11224 1.18831 -2.93976 -0.94844 -1.13053 1.02459 3.01591 0.98367 -1.15541 3.12340 -1.01748 3.12662 1.12225 3.12655 0.98747 -1.01690 -3.08865 1.09718 -0.99551 -1.10010 3.08574 0.99305 1.04430 -1.05306 3.13744 3.10303 0.98684 -1.06321 -1.06642 3.10057 1.05053 0.99204 -1.12415 3.10899 3.14139 1.06620 -0.96235 -1.02972 -3.10492 1.14972 1.01246 -1.06273 -3.09128 0.00251 3.12967 -3.12608 0.00109 -3.12687 0.01155 -0.00071 3.13771 3.12399 -0.01635 -0.00049 -3.14084 3.07302 0.89684 -1.10911 -1.13556 2.97145 0.96550 0.88864 -1.28754 2.98970 -0.00016 -3.14033 -3.13862 0.00440 -0.00038 3.14012 3.13997 -0.00272 0.00072 -3.13981 3.14092 0.00039 3.14022 -0.00198 0.00004 3.14102 -3.14101 0.00050 -0.00050 3.14101 -0.93569 1.16879 -3.02664 -3.13209 -1.02760 1.06015 1.13867 -3.04003 -0.95228 -3.10770 1.08782 -1.02194 1.02893 -1.05874 3.11469 -0.98833 -3.07600 1.09742 -0.00037 3.14078 -3.14134 -0.00020 0.00018 -3.14114 -3.14134 0.00053 0.00027 3.14159 -3.14088 0.00044 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00012 -0.00006 -0.00001 -0.00006 0.00003 -0.00002 0.00006 0.00005 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00006 0.00001 0.00003 0.00005 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00004 0.00003 -0.00039 -0.00036 -0.00038 -0.00039 -0.00035 -0.00037 -0.00037 -0.00033 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.85584 2.66184 2.85749 2.66260 2.79040 2.79340 1.94778 2.80191 2.80547 2.80561 2.89288 2.88417 2.91318 2.09317 2.09364 2.91228 2.09426 2.08699 2.09589 2.12047 2.08507 2.08505 2.08394 2.70409 2.61096 2.61078 2.91797 2.08994 2.11527 2.11832 2.08819 2.72664 2.06651 2.72682 2.06665 2.75037 2.70669 2.70640 2.91060 2.11770 2.09067 2.93771 2.08976 2.09162 2.64352 2.07236 2.64360 2.07239 2.08710 2.08811 2.08949 2.09030 2.08886 2.08925 2.69971 2.07026 2.07024 1.86491 1.86404 2.01070 1.94124 1.94470 1.97029 1.98940 2.01104 1.83721 1.90873 1.89483 1.90444 1.89457 2.01568 1.99340 1.87655 1.87294 1.92262 1.92520 1.86809 1.95332 1.90323 1.92174 1.91038 1.90092 1.87247 1.93263 1.88307 1.96940 1.91263 1.90677 1.85722 1.92101 1.92103 1.92368 1.90253 1.89776 1.89739 1.92298 2.22860 2.13152 1.92296 2.22771 2.13241 1.92229 1.89706 1.97369 1.89388 1.91621 1.85806 1.95774 1.95567 1.90770 1.90246 1.88147 1.85452 2.05571 2.12146 2.10601 2.05546 2.12170 2.10603 2.09583 2.11493 2.07242 2.09544 2.11492 2.07282 1.97945 1.95561 1.86970 1.90851 1.89247 1.85229 2.03252 1.88978 1.87083 1.90630 1.90390 1.85212 2.11381 2.07245 2.09692 2.11376 2.07238 2.09704 1.92233 1.95776 1.92260 1.88849 1.89585 1.87508 1.92214 1.95001 1.94176 1.87924 1.88201 1.88617 2.09687 2.09630 2.09001 2.09669 2.09652 2.08998 -0.14243 -2.18640 1.88346 0.09048 -3.06508 0.14383 2.19072 -1.88224 -0.09426 3.06281 -3.13037 -1.03733 1.00932 0.91855 3.01160 -1.22494 3.06471 0.99202 -1.06732 -0.98594 -3.05863 1.16521 -1.45443 0.69207 2.74301 2.49075 -1.64593 0.40500 2.87222 -1.23982 0.78480 -1.08335 1.08780 3.11243 1.18848 -2.93960 -0.94829 -1.13030 1.02481 3.01612 0.98369 -1.15538 3.12341 -1.01740 3.12671 1.12232 3.12660 0.98753 -1.01686 -3.08858 1.09723 -0.99545 -1.10008 3.08573 0.99305 1.04434 -1.05303 3.13747 3.10311 0.98692 -1.06314 -1.06632 3.10068 1.05062 0.99213 -1.12405 3.10907 3.14131 1.06605 -0.96243 -1.02982 -3.10508 1.14962 1.01240 -1.06285 -3.09134 0.00249 3.12961 -3.12605 0.00107 -3.12682 0.01160 -0.00071 3.13771 3.12396 -0.01638 -0.00048 -3.14082 3.07306 0.89683 -1.10910 -1.13550 2.97145 0.96553 0.88869 -1.28754 2.98972 -0.00016 -3.14032 -3.13860 0.00442 -0.00038 3.14011 3.13997 -0.00273 0.00071 -3.13981 3.14091 0.00039 3.14022 -0.00198 0.00004 3.14102 -3.14100 0.00051 -0.00050 3.14101 -0.93569 1.16884 -3.02661 -3.13214 -1.02761 1.06013 1.13867 -3.03998 -0.95224 -3.10810 1.08746 -1.02232 1.02854 -1.05909 3.11432 -0.98871 -3.07633 1.09707 -0.00037 3.14078 -3.14135 -0.00020 0.00018 -3.14114 -3.14134 0.00053 0.00027 3.14158 -3.14089 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002574 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.549368e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 5 10 5 11 8 12 37 13 18 19 6 9 7 26 27 8 28 29 30 31 32 33 34 11 14 15 13 35 36 38 39 16 40 17 41 17 20 21 22 42 43 23 44 45 24 46 25 47 48 49 50 51 52 53 25 54 55 1.5112 1.4086 1.5121 1.409 1.4767 1.4782 1.0307 1.4827 1.4846 1.4847 1.5309 1.5262 1.5416 1.1077 1.1079 1.5411 1.1082 1.1044 1.1091 1.1221 1.1034 1.1034 1.1028 1.431 1.3816 1.3816 1.5441 1.1059 1.1193 1.121 1.105 1.4429 1.0935 1.443 1.0936 1.4554 1.4323 1.4322 1.5402 1.1206 1.1063 1.5546 1.1059 1.1068 1.3989 1.0966 1.3989 1.0967 1.1044 1.105 1.1057 1.1061 1.1054 1.1056 1.4286 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 5 5 8 8 12 13 13 18 1 1 1 2 2 6 5 5 5 7 7 26 6 6 6 8 8 28 3 3 3 7 7 30 5 5 5 32 32 33 1 1 11 2 2 10 3 3 3 13 13 35 4 4 4 12 12 38 10 10 16 11 11 17 14 14 17 15 15 16 4 4 4 22 22 42 4 4 4 23 23 44 16 16 24 17 17 25 18 18 18 48 48 49 19 19 19 51 51 52 20 20 25 21 21 24 1 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 10 11 12 37 37 18 19 19 2 6 9 6 9 9 7 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 11 14 14 10 15 15 13 35 36 35 36 36 12 38 39 38 39 39 16 40 40 17 41 41 17 20 20 16 21 21 22 42 43 42 43 43 23 44 45 44 45 45 24 46 46 25 47 47 48 49 50 49 50 50 51 52 53 52 53 53 25 54 54 24 55 55 106.8522 106.8024 115.2014 111.2204 111.4192 112.889 113.9876 115.2241 105.2674 109.3615 108.5658 109.1163 108.5507 115.4882 114.2132 107.5171 107.3116 110.1593 110.3066 107.0329 111.9188 109.0476 110.1079 109.4558 108.9143 107.2838 110.7296 107.8891 112.8384 109.5875 109.2518 106.4115 110.0661 110.0667 110.2177 109.0064 108.7345 108.7132 110.1783 127.6898 122.127 110.177 127.6383 122.1787 110.1386 108.6927 113.0848 108.5109 109.7908 106.4594 112.167 112.0509 109.3055 109.0036 107.801 106.257 117.7825 121.5538 120.6634 117.7681 121.5674 120.6644 120.0831 121.1758 118.7411 120.0605 121.1752 118.7643 113.4102 112.048 107.1261 109.3497 108.434 106.1293 116.4554 108.276 107.19 109.2232 109.0843 106.1198 121.1121 118.7421 120.1458 121.1094 118.7379 120.1527 110.1399 112.169 110.1585 108.2025 108.6256 107.435 110.1312 111.7281 111.2525 107.6736 107.831 108.0692 120.1418 120.11 119.7482 120.1314 120.1222 119.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 10 10 10 5 5 11 11 11 5 5 12 12 12 37 37 37 8 8 8 37 37 37 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 14 14 1 1 11 11 2 2 10 10 3 3 3 35 35 35 36 36 36 10 10 40 40 11 11 41 41 14 14 20 20 14 14 17 17 15 15 16 16 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 16 16 46 46 17 17 47 47 20 20 54 1 1 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 5 5 5 10 10 5 5 5 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 2 6 9 11 14 1 6 9 10 15 7 30 31 7 30 31 13 35 36 13 35 36 12 38 39 12 38 39 22 42 43 22 42 43 23 44 45 23 44 45 7 26 27 7 26 27 7 26 27 32 33 34 32 33 34 32 33 34 8 28 29 8 28 29 8 28 29 3 30 31 3 30 31 3 30 31 2 15 2 15 16 40 16 40 17 41 17 41 4 38 39 4 38 39 4 38 39 17 20 17 20 16 21 16 21 15 21 15 21 24 46 24 46 25 47 25 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 25 54 25 54 24 55 24 55 21 55 21 -8.1408 -125.253 107.9353 5.1705 -175.6272 8.2216 125.5003 -107.8649 -5.3883 175.4954 -179.3421 -59.4199 57.8435 52.6562 172.5783 -70.1583 175.5899 56.835 -61.1577 -56.5077 -175.2627 66.7446 -83.3407 39.6427 157.1543 142.6979 -94.3187 23.1929 164.5522 -71.0534 44.9502 -62.0797 62.3147 178.3183 68.0849 -168.4358 -54.3418 -64.7745 58.7048 172.7988 56.36 -66.2002 178.9579 -58.2975 179.1423 64.3004 179.1381 56.5779 -58.264 -176.9668 62.8636 -57.0386 -63.0309 176.7996 56.8973 59.8338 -60.3357 179.7621 177.7904 56.5417 -60.9174 -61.1015 177.6498 60.1907 56.8397 -64.409 178.1319 179.9887 61.0886 -55.1384 -58.9988 -177.8988 65.8742 58.0099 -60.8902 -177.1172 0.1436 179.3168 -179.111 0.0622 -179.1567 0.6618 -0.0409 179.7776 178.9917 -0.9366 -0.0283 -179.9566 176.0711 51.3852 -63.5473 -65.0628 170.2514 55.3189 50.9154 -73.7704 171.297 -0.0094 -179.9276 -179.8296 0.2522 -0.0217 179.9154 179.9073 -0.1556 0.041 -179.8977 179.9612 0.0226 179.9214 -0.1136 0.0021 179.967 -179.9668 0.0288 -0.0288 179.9667 -53.6111 66.9669 -173.4137 -179.4554 -58.8773 60.742 65.2412 -174.1807 -54.5614 -178.0582 62.3273 -58.5531 58.9532 -60.6613 178.4583 -56.6273 -176.2419 62.8778 -0.0213 179.9533 -179.9857 -0.0112 0.0101 -179.9742 -179.9854 0.0303 0.0154 179.9996 -179.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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-0.56294 0.03744 -0.02331 0.16104 0.11029 0.26284 -0.61687 -0.96926 -0.48284 0.24101 -0.19133 -0.38680 0.28970 0.14771 0.20645 0.29952 0.41763 0.15773 -0.82750 0.56059 0.78172 0.30136 0.10653 0.14508 0.19622 -0.11991 -0.52393 -0.01697 0.21662 0.03540 -0.00098 0.56222 -1.78695 -0.39264 -0.02973 -1.44894 -1.42320 -0.02671 -0.46126 -0.39224 0.40577 0.35454 1.54454 1.42328 0.28314 1.69051 -0.54974 -0.33752 -0.03593 -0.00799 0.32371 -0.18382 -0.35577 2.53026 -0.01822 -0.05214 0.38857 -0.15025 -0.04391 0.06353 0.00875 -0.00778 -0.10311 0.03386 -0.00034 -0.05401 -0.00233 0.04966 0.01017 0.00061 -0.00127 0.00140 -0.00439 0.00819 -0.01899 0.05665 -0.05622 -0.04577 -0.01765 -0.00209 -0.00040 -0.03142 -0.01496 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.0168 0.4713 1.3870 1.7832 -152.4744 -140.4844 -147.0004 1.8247 -5.6143 0.3218 -5.8213 6.1687 -0.3474 1.8247 -5.6143 0.3218 60.6141 22.5495 -5.6109 62.4367 -63.5254 18.0146 56.2004 -18.0881 -6.7045 -7.3830 -18092.1135 -3788.5100 -846.4573 42.6966 -90.9453 -202.0469 -5.8282 49.6075 -3.1605 -3408.9167 -3021.9142 -793.8289 60.6344 40.8851 -109.1227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:22,23,9,18,19,24,25,7,20,21,6,8,12,13,14,15,16,17,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(15,16)(17,18)(19,20)(24,25)/CRV:6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:55OONNCCCCCC3C3CCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s3s7;s5;s1;s2s10;s3;s4s12;s10;s11;s14;s15s16;s4;s4;s16;s17;s18;s19;s20;s21s24;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s3;s13;s13;s14;s15;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3024105 0.0668814 0.0586705 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= 288 288 288 288 288 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 16217 LenP2D= 48333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.42D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 287 287 287 287 287 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1076.15445637002 -1076.29161815091 -0.137161780887 -1076.59933462160 -0.307716470690 -1076.58698624414 0.012348377457 -1076.67943177461 -0.092445530461 -1076.68132246742 -0.001890692819 -1076.68158247566 -0.000260008236 -1076.68163203222 -0.000049556562 -1076.68198950271 -0.000357470484 -1076.68199240814 -0.000002905435 -1076.68199142501 0.000000983133 -1076.68199403749 -0.000002612486 -1076.68199408903 -0.000000051535 -1076.68199409254 -0.000000003513 -1076.68199409265 -0.000000000104 -1076.68199409270 -0.000000000055 -1076.68199409 16 1.073241914540e+03 -6.716390349743e+03 2.461404727671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -4.00037034e-01 1.85441416e-01 5.45697269e-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 54 55 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002777535 0.007644292 -0.010133967 -0.003975582 0.007466203 0.010279126 0.004243927 -0.001547836 -0.013430257 -0.004364565 0.003305449 -0.002616253 -0.040243564 0.088907348 -0.001689470 -0.003254031 -0.009106081 0.000650425 -0.006043933 0.001256983 -0.001922172 0.012955196 -0.005882320 -0.002248607 0.008654012 -0.000088932 0.000305107 0.023211304 -0.040343836 -0.044526759 0.020623840 -0.040438481 0.045795618 -0.000498264 -0.007080795 -0.001979935 0.007222809 0.014425514 -0.009991678 -0.007525746 0.015398981 -0.010476761 -0.008413587 0.015449962 0.009903620 0.001171417 -0.001990510 -0.005588717 0.000820330 -0.001983818 0.005648337 -0.009853921 0.023536880 0.000784571 0.002633143 -0.006376553 -0.007559304 0.009789889 -0.017946983 -0.007598405 0.009253161 -0.017977192 0.008204147 -0.008984720 -0.000416264 0.008944991 -0.010722482 -0.025052505 -0.005574497 0.001012141 -0.000437175 -0.024015273 -0.000565832 -0.000347646 0.024084440 0.001529117 0.004683001 -0.004394774 0.001408013 0.004857641 0.004743012 0.003139298 -0.003689191 0.005857724 0.000616250 -0.002782221 -0.004067750 -0.003861576 0.002497139 -0.005397812 -0.003110850 0.012551497 0.010679942 -0.003669181 0.001663272 0.003911990 -0.003355184 0.001557594 -0.004119391 0.006130685 -0.001982716 0.000209241 -0.001095710 0.001588837 -0.003903026 -0.011629194 0.007862326 0.009939977 0.004642027 -0.007950697 0.005774790 0.006034279 -0.007300917 0.010206494 0.000189569 -0.001835648 -0.003652137 0.000372356 -0.000528105 -0.005202357 0.000182217 -0.000460792 0.005334568 0.003438303 -0.011580983 0.006852103 0.007075594 0.005047231 -0.000124490 -0.005511478 0.003683577 0.002906509 0.004741983 0.001457174 -0.005201146 -0.001040562 0.002218777 -0.005549357 -0.001335252 0.002250311 0.005492032 0.000776195 0.002705500 -0.005227652 -0.004441971 -0.005109550 -0.002204104 -0.002818761 0.002129076 0.006425172 -0.002580040 -0.007486811 -0.002279144 -0.001452967 0.001678115 0.006418478 0.006224333 0.001396284 0.001161376 0.002627554 -0.004758028 -0.003473667 0.002407547 -0.004736380 0.003635068 0.088907348 0.012569758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.72270886737 -1076.72272348566 -0.000014618292 -1076.72272343711 0.000000048555 -1076.72272354442 -0.000000107315 -1076.72272355092 -0.000000006497 -1076.72272355319 -0.000000002273 -1076.72272355336 -0.000000000168 -1076.72272355335 0.000000000007 -1076.72272355 8 1.071213205708e+03 -6.594936249134e+03 2.402119684489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.804300 -18.803794 -13.976715 -13.972334 -10.027495 -9.967680 -9.967357 -9.917442 -9.917221 -9.915506 -9.911963 -9.911029 -9.909464 -9.909314 -9.908926 -9.908509 -9.907021 -9.901727 -9.901253 -9.901113 -9.900849 -9.900632 -9.891018 -9.878642 -9.877674 -1.021333 -0.939637 -0.828232 -0.811268 -0.796542 -0.758247 -0.726307 -0.702556 -0.694593 -0.677229 -0.669312 -0.655965 -0.651908 -0.631925 -0.599739 -0.568240 -0.564916 -0.559610 -0.555465 -0.541236 -0.535786 -0.526144 -0.498766 -0.490011 -0.463631 -0.442240 -0.440300 -0.433240 -0.426470 -0.420117 -0.415402 -0.409533 -0.403562 -0.395553 -0.389979 -0.387844 -0.376266 -0.374961 -0.370639 -0.365169 -0.364176 -0.361377 -0.360048 -0.353586 -0.343919 -0.341784 -0.328579 -0.322754 -0.320501 -0.319013 -0.315248 -0.314498 -0.308440 -0.308265 -0.304700 -0.303299 -0.296820 -0.291993 -0.291039 -0.289901 -0.284415 -0.276372 -0.251672 -0.247598 -0.186877 -0.186223 -0.162283 -0.149146 -0.061612 -0.031971 -0.009117 0.038054 0.052121 0.061283 0.065836 0.072463 0.081848 0.092237 0.094818 0.098466 0.102376 0.108134 0.112486 0.113096 0.115297 0.123155 0.126007 0.130863 0.131872 0.132677 0.135660 0.139662 0.141788 0.149009 0.149774 0.152297 0.157829 0.161785 0.164260 0.168733 0.170840 0.172083 0.176137 0.177068 0.185117 0.190802 0.191065 0.193664 0.197753 0.199082 0.202125 0.208099 0.212986 0.217557 0.220976 0.226915 0.227964 0.229902 0.233745 0.240045 0.240441 0.247837 0.251983 0.256484 0.261875 0.263711 0.265623 0.268576 0.275204 0.277279 0.294420 0.298900 0.302854 0.307480 0.314288 0.316982 0.320565 0.322513 0.329856 0.335667 0.344141 0.346734 0.351125 0.353290 0.359103 0.363278 0.365807 0.365914 0.368813 0.371351 0.376908 0.382744 0.391702 0.393443 0.394301 0.399248 0.403773 0.408420 0.412373 0.415164 0.424988 0.427267 0.432962 0.439233 0.440811 0.448722 0.449444 0.457170 0.468417 0.473761 0.476664 0.482583 0.486827 0.497636 0.504518 0.524748 0.534534 0.547207 0.554994 0.560540 0.566284 0.582386 0.587713 0.591076 0.615189 0.632601 0.639033 0.659618 0.669544 0.687230 0.692994 0.701451 0.754810 0.761672 0.766103 0.785731 0.809386 0.811224 0.823744 0.836715 0.838610 0.850177 0.852983 0.884563 0.897185 0.898301 0.909130 0.926509 0.934509 0.940647 0.949968 0.955546 0.965683 0.966301 0.968169 0.982538 0.990932 1.003434 1.008791 1.012866 1.019748 1.032338 1.036919 1.056481 1.061820 1.070960 1.072821 1.080417 1.088745 1.094447 1.098125 1.103110 1.122515 1.124946 1.134292 1.148005 1.161059 1.162595 1.165164 1.174033 1.185998 1.191285 1.192822 1.222168 1.230406 1.242525 1.266930 1.293434 1.297112 1.307263 1.368481 1.370881 1.388432 1.393562 1.457209 1.464060 1.501098 1.599540 1.786226 1.845464 22.267579 22.452994 22.465248 22.502535 22.551188 22.556847 22.562802 22.563384 22.579993 22.582414 22.621546 22.632845 22.642927 22.649226 22.663962 22.679064 22.686343 22.694336 22.748167 22.763048 22.788645 31.526470 31.542679 41.571906 41.583473 29.115740 29.115710 22.049801 22.048926 15.961254 15.953755 15.953418 15.955087 15.953913 15.958998 15.959219 15.959383 15.958137 15.956042 15.953511 15.953562 15.958373 15.954701 15.954732 15.954054 15.956085 15.956041 15.956986 15.957119 15.957473 2.288642 2.803657 1.700608 1.759349 1.519096 1.547027 1.538252 1.634467 1.456409 1.401553 1.459333 1.736493 1.696923 1.491451 1.569971 1.665978 1.368672 1.694855 1.562022 1.381844 1.400869 1.493270 1.706860 1.388077 1.233717 1.286472 1.231633 1.082394 1.158464 1.173746 1.357128 1.314713 1.219044 1.041137 1.258018 1.246568 1.664290 1.324737 1.203228 1.213527 1.262974 1.073598 1.077516 1.221869 1.253092 1.285187 1.162567 1.179137 1.275260 1.510655 2.154369 1.282126 1.678429 1.303385 1.736151 1.498712 1.171538 1.469705 1.288314 1.200898 1.295175 1.270906 1.380029 1.287260 1.407988 1.834830 1.629134 1.729283 1.535395 1.601579 1.400433 2.323950 2.263938 1.838329 1.353907 1.856828 1.076061 1.149801 1.271610 1.119164 1.109907 1.151126 1.342958 1.374982 1.145233 1.256759 1.295527 1.178877 1.680965 1.109239 1.134442 1.188111 1.181489 1.328080 1.329546 1.358106 1.085847 1.312432 1.079249 1.311954 1.156434 1.053563 1.013244 1.076662 1.378718 1.655380 1.660949 1.169580 1.623936 1.504186 1.303995 1.504231 1.462664 1.232233 1.335910 1.242651 1.138537 1.194523 1.450136 1.419032 1.417843 1.299269 1.428985 1.401977 1.560917 1.567978 1.864540 1.205159 1.457047 1.449691 1.312142 1.227552 1.426118 1.480752 1.484058 1.276054 1.979685 1.654369 1.777609 1.641689 1.964428 1.800392 1.682181 1.924042 1.986452 1.733726 1.934660 2.042628 1.860155 1.434997 2.245751 1.835450 1.867084 2.044288 1.735542 1.953317 2.347561 1.788872 1.871797 1.554411 1.968826 2.102626 1.882645 2.138762 2.112509 2.450382 2.281934 2.251873 1.900461 2.150636 2.103776 1.994119 2.280679 2.075133 2.082071 1.567678 2.086545 1.936984 1.587680 2.290021 2.184929 1.926090 2.204260 1.934806 1.996369 2.188235 3.326596 2.157458 3.248081 1.993551 2.127363 2.689101 2.165148 2.377398 2.266053 2.282694 2.568908 2.559688 2.360992 2.667814 2.783065 2.493568 2.569787 2.943153 2.873907 2.826995 2.835240 2.821785 2.978569 2.987185 2.779279 3.014435 2.796661 2.917818 2.815870 2.920365 2.934741 2.892297 2.665594 2.897018 3.033510 2.726759 2.956161 2.807016 2.684239 2.735216 2.571411 2.678727 2.630743 2.770969 2.633710 2.606573 2.868609 2.645346 2.717425 2.734470 2.640311 2.862935 2.648125 2.777897 2.814437 2.752787 2.754693 2.646884 2.646256 2.825475 2.808843 2.946378 2.706038 2.964517 2.929335 2.735198 2.945181 2.956478 2.901075 2.881331 3.926272 3.456824 5.568793 5.500782 57.409499 57.407848 57.413028 57.405829 57.406863 57.414989 57.408095 57.400162 57.397926 57.413131 57.385662 57.386467 57.386825 57.384581 57.385133 57.384987 57.395261 57.407419 57.400846 57.391929 57.376939 80.072847 80.072080 105.837602 105.842224 1.071213205708D+03 PT8168.400S Sun May 7 06:19:25 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85923 0.94961 0.92425 1.25556 1.07583 1.11423 0.38338 0.22573 0.29794 1.13234 0.85923 0.94948 0.92322 1.25859 1.07640 1.11115 0.38758 0.22664 0.29370 1.15935 0.83093 0.83718 0.76285 0.93731 0.97439 1.14629 0.10398 0.17414 0.31480 1.15939 0.83083 0.83651 0.73936 0.91853 1.11256 0.99562 0.04792 0.27513 0.11922 1.17454 0.81366 0.76531 0.45298 0.94526 0.85761 0.66407 0.09626 -0.03610 0.00566 1.17424 0.81412 0.72631 0.60967 0.85368 0.89824 0.93904 0.05265 0.12042 0.21139 1.17421 0.81415 0.72179 0.62217 0.86995 0.87963 0.94256 0.05364 0.13137 0.18646 1.17428 0.81417 0.73113 0.61791 0.87844 0.83090 0.94422 0.06361 0.08402 0.26472 1.17419 0.81422 0.72743 0.68193 0.92186 0.87599 0.94101 0.21691 0.13977 0.22864 1.17425 0.81381 0.77354 0.25194 0.85961 0.84463 0.92219 0.14751 -0.02314 0.05310 1.17425 0.81381 0.77335 0.25375 0.85361 0.84348 0.92929 0.15109 -0.02015 0.05408 1.17428 0.81413 0.73345 0.60825 0.79870 0.90713 0.95060 0.03702 0.11223 0.26407 1.17428 0.81410 0.73333 0.62333 0.80480 0.90166 0.95227 0.04070 0.14166 0.20819 1.17423 0.81398 0.73996 0.58186 0.83170 0.88965 0.94794 0.23059 0.17413 0.22058 1.17423 0.81398 0.73969 0.58029 0.83318 0.89020 0.94635 0.23012 0.17495 0.22419 1.17427 0.81381 0.75768 0.38093 0.82198 0.90489 0.92263 0.13766 -0.02503 -0.33964 1.17427 0.81381 0.75763 0.38103 0.82155 0.90469 0.92327 0.13602 -0.02546 -0.33838 1.17427 0.81421 0.73376 0.59630 0.88900 0.94646 0.82597 0.07399 0.18848 0.09570 1.17428 0.81421 0.73369 0.61021 0.93337 0.81767 0.90521 0.19582 0.06260 0.15575 1.17433 0.81400 0.75153 0.54081 0.80232 0.89014 0.94329 0.21057 0.10718 0.20582 1.17433 0.81400 0.75141 0.54027 0.80325 0.89041 0.94233 0.21218 0.10756 0.20515 1.17420 0.81432 0.72603 0.67966 0.87609 0.92491 0.92796 0.13255 0.23722 0.24203 1.17418 0.81438 0.72576 0.66881 0.92553 0.89466 0.91687 0.24801 0.17333 0.19980 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0.91493 0.23361 0.13725 0.22214 1.17440 0.81415 0.75310 0.53170 0.81181 0.88304 0.91203 0.21210 0.16058 -0.00353 1.17440 0.81415 0.75307 0.53173 0.81134 0.88140 0.91415 0.20774 0.14778 0.01389 0.50932 0.28340 0.50918 0.28585 0.51201 0.28238 0.51059 0.24745 0.51598 0.27651 0.51289 0.31413 0.50666 0.26485 0.50660 0.26388 0.50737 0.24971 0.51537 0.26416 0.51428 0.30529 0.50645 0.25602 0.51283 0.31787 0.51499 0.25650 0.51119 0.23176 0.51134 0.23224 0.51302 0.30709 0.51805 0.27609 0.51793 0.26436 0.51669 0.26679 0.51663 0.24495 0.51672 0.24547 0.50847 0.26271 0.51263 0.27285 0.50981 0.28034 0.50899 0.27600 0.51183 0.26973 0.51187 0.26191 0.51633 0.25760 0.51635 0.25769 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275779 -0.277306 -0.278683 -0.085490 0.283530 -0.386704 -0.381499 -0.367875 -0.692336 0.203185 0.196337 -0.358824 -0.376850 -0.576504 -0.577659 0.415016 0.415352 -0.312919 -0.385967 -0.420987 -0.421487 -0.700696 -0.688850 -0.249391 -0.249657 0.207285 0.204972 0.205611 0.241955 0.207512 0.172983 0.228491 0.229527 0.242913 0.220467 0.180430 0.237521 0.169299 0.228513 0.257050 0.256420 0.179887 0.205852 0.217713 0.216522 0.238412 0.237812 0.228822 0.214516 0.209850 0.215013 0.218439 0.226221 0.226073 0.225964 0.00000 -3.26781038e-01 3.47703305e-01 3.79182339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8306 0.8838 0.9638 1.5491 -151.7295 -139.8151 -146.3781 1.4231 -3.6396 -0.1540 -5.7552 6.1591 -0.4039 1.4231 -3.6396 -0.1540 46.7102 43.9922 -9.4922 67.1183 -70.8341 9.1210 48.5571 -16.7352 -11.1492 -6.5839 -20118.2364 -3711.8282 -947.6324 78.3410 -41.8976 -82.0817 10.7574 52.1006 23.3536 -3725.3399 -3319.6852 -797.8612 52.0085 28.8620 -77.4431 0 -1076.7227236 6.309E-9 7.121E-6 -4.2788663,4.579139,-0.3002727,1.0580391,-2.705941,-0.1145094 C01 [X(C21H30N2O2)] -0.326781 0.3477033 0.3791823 @ 0.000001018 -0.000005764 0.000001285 -0.000000050 -0.000005465 -0.000002248 -0.000016562 0.000024760 0.000011169 0.000004659 0.000002474 0.000001393 -0.000000575 0.000007712 0.000001224 0.000000755 0.000013236 -0.000002524 -0.000000486 -0.000007370 0.000002363 -0.000009931 -0.000022967 -0.000006818 -0.000001769 0.000001048 -0.000001568 -0.000003736 0.000006493 0.000015731 -0.000004268 0.000008369 -0.000012633 0.000025858 -0.000003434 -0.000003543 -0.000013575 -0.000000745 -0.000003612 0.000015506 -0.000023221 0.000008715 0.000014337 -0.000023394 -0.000002614 -0.000006237 0.000006895 -0.000027141 -0.000008165 0.000010975 0.000031405 -0.000005577 0.000002492 -0.000009727 0.000004032 -0.000006883 0.000001281 -0.000001044 -0.000000443 0.000005388 -0.000002000 0.000000721 0.000001204 0.000002119 -0.000001706 -0.000000826 0.000003898 0.000010235 -0.000000614 0.000001097 -0.000004276 0.000007365 0.000000766 -0.000003528 0.000001440 -0.000000014 -0.000003239 -0.000001265 0.000001678 -0.000002426 -0.000000512 0.000000599 0.000002252 0.000002110 0.000001033 -0.000001024 -0.000002320 0.000005466 0.000003334 -0.000004147 -0.000001583 0.000004963 0.000001353 0.000001211 -0.000001605 0.000000578 0.000002026 -0.000001923 -0.000001654 0.000003621 -0.000000256 0.000000137 -0.000000236 0.000001788 -0.000003582 -0.000002447 0.000004653 0.000000292 0.000003460 -0.000005002 -0.000009894 0.000002298 -0.000003993 0.000002539 -0.000002068 -0.000000685 -0.000002068 -0.000002426 0.000002884 0.000000165 -0.000004346 0.000005368 0.000003100 0.000001018 -0.000001172 0.000001577 -0.000002622 0.000004215 -0.000001187 0.000002673 0.000001453 -0.000005330 0.000002838 0.000001284 -0.000005827 0.000001266 -0.000003571 0.000002828 -0.000000701 -0.000001270 0.000004289 -0.000001717 0.000004435 -0.000003402 -0.000001564 0.000003911 -0.000000486 -0.000001636 0.000003542 -0.000001769 -0.000004886 -0.000000895 -0.000001920 -0.000000942 0.000000707 0.000001993 -0.000000214 -0.000001002 -0.000001319 -0.000000280 -0.000002118 0.000002656 -0.000001575 -0.000000823 0.000006969 312.23689999999976 AuxInfo=1/0/N:22,23,9,18,19,24,25,7,20,21,6,8,12,13,14,15,16,17,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(15,16)(17,18)(19,20)(24,25)/CRV:6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:55OONNCCCCCC3C3CCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s3s7;s5;s1;s2s10;s3;s4s12;s10;s11;s14;s15s16;s4;s4;s16;s17;s18;s19;s20;s21s24;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s3;s13;s13;s14;s15;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000040395 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:22,23,9,18,19,24,25,7,20,21,6,8,12,13,14,15,16,17,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(15,16)(17,18)(19,20)(24,25)/CRV:6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:55OONNCCCCCC3C3CCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s3s7;s5;s1;s2s10;s3;s4s12;s10;s11;s14;s15s16;s4;s4;s16;s17;s18;s19;s20;s21s24;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s3;s13;s13;s14;s15;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1051.inp" -scrdir="/scratch/" chk=000040395-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 000040395 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000058 0.000015 0.050568 0.012964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.8806187032 310 720 310 93 93 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 55 55 55 1.00e+00 60 F C21H30N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:22,23,9,18,19,24,25,7,20,21,6,8,12,13,14,15,16,17,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(15,16)(17,18)(19,20)(24,25)/CRV:6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:55OONNCCCCCC3C3CCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s3s7;s5;s1;s2s10;s3;s4s12;s10;s11;s14;s15s16;s4;s4;s16;s17;s18;s19;s20;s21s24;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s3;s13;s13;s14;s15;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3024105 0.0668813 0.0586705 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= 22155 NPrTT= 111300 LenC2= 16217 LenP2D= 48333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.42D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 287 287 287 287 287 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1076.23718501833 -1076.36008129903 -0.122896280700 -1076.64550682862 -0.285425529595 -1076.63779204850 0.007714780122 -1076.71906164351 -0.081269595008 -1076.72196713379 -0.002905490276 -1076.72228356944 -0.000316435659 -1076.72235795767 -0.000074388225 -1076.72236267356 -0.000004715889 -1076.72272206491 -0.000359391349 -1076.72272542668 -0.000003361778 -1076.72272481944 0.000000607245 -1076.72272565891 -0.000000839470 -1076.72272567791 -0.000000018999 -1076.72272567873 -0.000000000820 -1076.72272567890 -0.000000000172 -1076.72272567884 0.000000000064 -1076.72272568 17 1.071213210247e+03 -6.594936221078e+03 2.402119666448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 580000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.92D+02 1.06D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 9.72D+01 1.88D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.96D-01 1.18D-01. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.67D-04 1.48D-03. 88 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.73D-08 2.43D-05. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.74D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.03D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 755 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.952 -66.386 293.319 -0.201 -0.468 217.629 382.671 -165.195 530.908 2.669 -6.220 449.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7007S Sun May 7 06:48:52 2017 -18.80430 -18.80379 -13.97671 -13.97234 -10.02749 -9.96768 -9.96736 -9.91744 -9.91722 -9.91551 -9.91196 -9.91103 -9.90946 -9.90931 -9.90893 -9.90851 -9.90702 -9.90173 -9.90125 -9.90111 -9.90085 -9.90063 -9.89102 -9.87864 -9.87767 -1.02133 -0.93964 -0.82823 -0.81127 -0.79654 -0.75825 -0.72631 -0.70256 -0.69459 -0.67723 -0.66931 -0.65596 -0.65191 -0.63192 -0.59974 -0.56824 -0.56492 -0.55961 -0.55546 -0.54124 -0.53579 -0.52614 -0.49877 -0.49001 -0.46363 -0.44224 -0.44030 -0.43324 -0.42647 -0.42012 -0.41540 -0.40953 -0.40356 -0.39555 -0.38998 -0.38784 -0.37627 -0.37496 -0.37064 -0.36517 -0.36417 -0.36138 -0.36005 -0.35359 -0.34392 -0.34178 -0.32858 -0.32275 -0.32050 -0.31901 -0.31525 -0.31450 -0.30844 -0.30826 -0.30470 -0.30330 -0.29682 -0.29199 -0.29104 -0.28990 -0.28441 -0.27637 -0.25167 -0.24760 -0.18688 -0.18622 -0.16228 -0.14914 -0.06161 -0.03197 -0.00912 0.03805 0.05212 0.06128 0.06584 0.07246 0.08185 0.09224 0.09482 0.09847 0.10238 0.10813 0.11249 0.11310 0.11530 0.12316 0.12601 0.13086 0.13187 0.13268 0.13566 0.13966 0.14179 0.14901 0.14977 0.15230 0.15783 0.16179 0.16426 0.16873 0.17084 0.17208 0.17613 0.17707 0.18512 0.19080 0.19106 0.19366 0.19775 0.19908 0.20213 0.20810 0.21299 0.21756 0.22098 0.22692 0.22797 0.22990 0.23375 0.24005 0.24044 0.24784 0.25198 0.25649 0.26188 0.26371 0.26562 0.26858 0.27521 0.27728 0.29442 0.29890 0.30285 0.30748 0.31428 0.31699 0.32057 0.32251 0.32986 0.33567 0.34414 0.34674 0.35112 0.35329 0.35910 0.36328 0.36581 0.36592 0.36881 0.37135 0.37691 0.38275 0.39170 0.39345 0.39430 0.39925 0.40378 0.40842 0.41238 0.41516 0.42499 0.42727 0.43296 0.43923 0.44081 0.44872 0.44944 0.45717 0.46842 0.47376 0.47666 0.48258 0.48683 0.49763 0.50452 0.52476 0.53454 0.54721 0.55500 0.56054 0.56629 0.58238 0.58771 0.59108 0.61519 0.63259 0.63903 0.65962 0.66954 0.68723 0.69299 0.70145 0.75481 0.76167 0.76610 0.78573 0.80939 0.81122 0.82375 0.83671 0.83861 0.85018 0.85298 0.88456 0.89718 0.89830 0.90913 0.92651 0.93451 0.94065 0.94997 0.95554 0.96568 0.96630 0.96816 0.98254 0.99093 1.00343 1.00879 1.01287 1.01975 1.03234 1.03692 1.05648 1.06182 1.07096 1.07282 1.08041 1.08874 1.09445 1.09813 1.10311 1.12252 1.12495 1.13429 1.14800 1.16106 1.16260 1.16516 1.17403 1.18600 1.19129 1.19282 1.22217 1.23041 1.24253 1.26693 1.29343 1.29712 1.30726 1.36848 1.37088 1.38843 1.39356 1.45721 1.46406 1.50110 1.59954 1.78623 1.84546 22.26758 22.45299 22.46525 22.50253 22.55119 22.55685 22.56280 22.56338 22.57999 22.58241 22.62155 22.63284 22.64293 22.64922 22.66396 22.67906 22.68634 22.69434 22.74817 22.76305 22.78864 31.52647 31.54268 41.57190 41.58347 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275768 -0.277293 -0.278685 -0.085500 0.283476 -0.386657 -0.381505 -0.367875 -0.692320 0.203169 0.196340 -0.358807 -0.376803 -0.576531 -0.577654 0.415037 0.415370 -0.312963 -0.385935 -0.420988 -0.421492 -0.700685 -0.688881 -0.249398 -0.249660 0.207281 0.204972 0.205614 0.241954 0.207515 0.172986 0.228485 0.229520 0.242907 0.220465 0.180423 0.237519 0.169289 0.228499 0.257058 0.256415 0.179898 0.205855 0.217707 0.216513 0.238408 0.237814 0.228821 0.214516 0.209851 0.215016 0.218447 0.226223 0.226074 0.225964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.275768 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1246 21.1493 23.3466 40.5096 48.4956 61.6677 75.2125 89.0851 90.9300 106.6773 124.6336 137.9754 142.7125 153.0509 171.5464 190.7555 195.3525 207.0402 224.1686 239.8256 245.5840 270.9315 293.9311 304.3469 327.7527 328.0294 357.4921 370.5438 393.6867 400.0071 420.7735 445.1048 453.1936 479.3860 500.4694 527.5723 554.1267 563.4159 565.4111 606.2515 639.9829 676.5763 679.2312 722.1374 724.7724 730.7332 745.4302 749.4144 754.5527 771.0681 772.8015 772.9556 796.3077 808.1649 840.0535 852.9852 867.0315 869.8106 892.0294 895.4108 899.9888 932.6256 956.0036 969.6273 983.3770 1011.7355 1016.3640 1019.3050 1026.7127 1035.9235 1049.2341 1062.5430 1072.9520 1080.7967 1085.7438 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