Gaussian 09 GINC-KIMIK2021 CBGUSER 000216708 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,14,15,21,19,16,11,18,13,20,4,10,7,12,6,5,9,8,17,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,14.3,18.3,19.3/rA:55ONCCCCCC3CCCC3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s17s18;s19;s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s19;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22660.inp" -scrdir="/scratch/" chk=000216708.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 000216708 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 21 21 22 22 22 17 52 5 7 10 4 5 6 8 7 23 24 25 26 9 27 28 29 30 12 13 14 15 31 11 32 33 16 34 35 17 36 18 37 38 39 40 41 42 43 19 44 45 20 20 46 21 47 48 49 22 50 51 53 54 55 1.376 0.9872 1.4973 1.4986 1.5006 1.5669 1.5635 1.5474 1.5242 1.5413 1.1002 1.1036 1.1125 1.1067 1.5464 1.1094 1.1103 1.1108 1.1055 1.4079 1.4023 1.5312 1.533 1.1249 1.538 1.1118 1.1109 1.5333 1.1087 1.1069 1.3986 1.0842 1.4008 1.0906 1.0961 1.0947 1.0959 1.094 1.095 1.0972 1.5346 1.1072 1.1072 1.405 1.3917 1.0907 1.5352 1.1068 1.1071 1.0858 1.5272 1.1076 1.1076 1.0959 1.096 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 7 4 4 4 5 5 6 3 3 3 7 7 23 2 2 2 3 3 25 3 3 3 9 9 27 2 2 2 4 4 29 3 3 12 6 6 6 14 14 15 2 2 2 11 11 32 10 10 10 16 16 34 8 8 17 8 8 18 9 9 9 38 38 39 9 9 9 41 41 42 11 11 11 19 19 44 1 1 12 13 13 20 16 16 16 21 21 47 17 17 18 19 19 19 22 22 50 21 21 21 53 53 54 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 7 10 10 5 6 8 6 8 8 7 23 24 23 24 24 3 25 26 25 26 26 9 27 28 27 28 28 4 29 30 29 30 30 12 13 13 14 15 31 15 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 12 20 20 20 46 46 21 47 48 47 48 48 18 49 49 22 50 51 50 51 51 53 54 55 54 55 55 112.197 104.2544 112.0607 112.5977 103.0835 109.3679 108.7084 110.8417 113.904 110.5968 106.7218 111.8591 111.2043 111.0522 110.094 105.9677 109.4027 106.0882 111.8807 110.119 112.8775 106.2061 119.927 108.2536 107.4393 107.3017 107.6664 105.363 107.9227 106.8044 112.0058 111.0111 112.1136 106.8804 118.7765 122.3568 118.8657 113.9388 112.8148 105.1663 110.2829 107.1312 106.972 109.2113 108.0257 112.9932 109.2607 110.5979 106.6389 111.067 109.3607 110.2132 110.4291 110.1673 105.4552 118.8875 120.4656 120.6431 121.0615 119.9124 119.026 110.8822 111.7701 111.6187 107.3878 106.8669 108.0838 111.8863 111.0718 111.9558 107.6674 107.039 106.9539 111.3156 109.9272 109.9839 109.7795 109.8552 105.8338 122.1668 115.0629 122.7702 120.9322 119.505 119.5628 111.5006 109.9776 109.9108 109.801 109.805 105.6821 117.4828 120.0874 122.4298 111.7073 109.8677 109.8531 109.7106 109.699 105.8339 111.6098 111.594 111.1916 107.3583 107.4335 107.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 52 52 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 6 6 6 15 15 15 31 31 31 6 6 6 14 14 14 31 31 31 2 2 2 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 36 36 8 8 37 37 11 11 11 44 44 44 45 45 45 1 1 12 12 13 13 46 46 16 16 16 47 47 47 48 48 48 19 19 19 50 50 50 51 51 51 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 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 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 20 3 25 26 3 25 26 4 29 30 4 29 30 11 32 33 11 32 33 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 9 27 28 9 27 28 9 27 28 12 13 12 13 12 13 2 29 30 2 29 30 2 29 30 14 15 31 14 15 31 14 15 31 17 36 17 36 18 37 18 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 34 35 16 34 35 16 34 35 19 44 45 19 44 45 19 44 45 1 20 1 20 20 46 20 46 21 47 48 21 47 48 21 47 48 18 49 18 49 17 49 17 49 22 50 51 22 50 51 22 50 51 53 54 55 53 54 55 53 54 55 -0.0297 179.9951 -28.7685 89.9906 -154.6151 93.2869 -147.954 -32.5596 28.7784 -90.649 152.6576 -92.9224 147.6502 30.9568 167.6526 48.9186 -68.804 -75.1894 166.0766 48.3541 0.714 122.3593 -119.3745 -117.2474 4.3979 122.6641 121.9064 -116.4484 1.8179 17.2942 -98.9322 142.5665 134.2166 17.9903 -100.511 -100.2998 143.4739 24.9726 -174.8563 -51.4067 61.9229 72.1534 -164.397 -51.0674 -55.1657 68.2839 -178.3865 55.5613 -124.0576 169.8615 -9.7574 -64.5253 115.8558 -18.3383 98.3872 -142.1523 -140.4929 -23.7675 95.693 102.4622 -140.8123 -21.3518 -50.5981 76.145 -167.6149 -174.5057 -47.7626 68.4775 72.5128 -160.7441 -44.5039 -179.6042 1.0975 0.0282 -179.2701 179.5885 -0.556 -0.03 179.8254 -170.6539 -50.8673 70.318 61.295 -178.9184 -57.7331 -54.7811 65.0055 -173.8092 46.2301 166.5804 -73.9303 174.8952 -64.7545 54.7348 -68.9292 51.4211 170.9105 -175.945 -53.8161 61.6749 -57.9833 64.1455 179.6366 59.1045 -178.7667 -63.2756 -179.8004 58.3398 -57.8058 58.6939 -63.1659 -179.3115 -57.3938 -179.2536 64.6008 -179.9531 0.0202 -0.6561 179.3172 -0.017 -179.9951 -179.8737 0.1482 -179.9611 57.9926 -57.956 -58.0157 179.9381 63.9894 57.9698 -64.0765 179.9749 179.9094 -0.0962 -0.0656 179.9288 0.0631 -179.9312 -179.9588 0.047 -180.0 -58.0052 58.0301 -57.8519 64.143 -179.8218 57.9338 179.9286 -64.0361 60.0975 -60.0291 -179.9554 -61.9876 177.8857 57.9595 -177.8439 62.0294 -57.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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= 19701 NPrTT= 97581 LenC2= 16672 LenP2D= 51330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.97D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00153 0.00259 0.00298 0.00301 0.00315 0.00325 0.00354 0.00405 0.00513 0.00585 0.00642 0.00763 0.01811 0.01981 0.02023 0.02044 0.02062 0.02069 0.02098 0.02124 0.02145 0.02167 0.02201 0.02466 0.03179 0.03410 0.03432 0.03477 0.03480 0.03517 0.04009 0.04485 0.04545 0.04622 0.04684 0.04766 0.04780 0.04798 0.04810 0.04998 0.05032 0.05209 0.05359 0.05411 0.05481 0.05547 0.05553 0.05579 0.05592 0.05767 0.06043 0.06109 0.06564 0.07245 0.07927 0.08100 0.08388 0.08416 0.08431 0.08466 0.08921 0.09165 0.09670 0.09930 0.10097 0.12146 0.12252 0.12263 0.12285 0.12758 0.13018 0.13882 0.14918 0.15450 0.15844 0.15873 0.15971 0.15997 0.16000 0.16000 0.16003 0.16006 0.16011 0.16035 0.16051 0.16081 0.16175 0.17648 0.17967 0.18763 0.20614 0.21808 0.21902 0.21999 0.22179 0.22821 0.23417 0.23527 0.23813 0.24672 0.25021 0.25461 0.26461 0.26826 0.27642 0.28406 0.28659 0.28946 0.29030 0.29249 0.29306 0.29503 0.29890 0.30528 0.31001 0.31374 0.31813 0.31894 0.32422 0.32469 0.32515 0.32569 0.32677 0.32688 0.32794 0.32854 0.32866 0.32885 0.32904 0.32922 0.32947 0.32962 0.33232 0.33277 0.33453 0.33648 0.33819 0.34121 0.34136 0.34170 0.34182 0.34223 0.34263 0.34267 0.34415 0.34751 0.35083 0.35284 0.35438 0.37782 0.41438 0.41760 0.44825 0.45263 0.45931 0.47532 0.49030 0.50054 RFO step: Lambda=-2.36248618D-09. 1 2 3 0.00176184 0.00000211 0.00000000 0.00000142 0.00000003 0.00000003 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 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 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 D156 D157 D158 2.66234 1.86987 2.80816 2.81558 2.81671 3.00311 2.99968 2.97752 2.91947 2.95165 2.08903 2.08557 2.09117 2.07914 2.95243 2.09731 2.10041 2.09315 2.08396 2.68770 2.67888 2.92567 2.92962 2.10313 2.91421 2.09237 2.11361 2.92069 2.09254 2.09642 2.66805 2.07706 2.67591 2.06583 2.09063 2.09000 2.08814 2.09004 2.09167 2.08387 2.92048 2.09862 2.09856 2.67101 2.66035 2.07089 2.92130 2.09837 2.09777 2.06669 2.91807 2.09634 2.09632 2.09111 2.09095 2.08942 1.93213 1.78531 2.00971 1.99226 1.76426 1.88293 1.91832 1.94374 2.00849 1.93525 1.84242 1.94862 1.92221 1.94940 1.92106 1.88058 1.90099 1.87475 1.92543 1.87990 2.00829 1.86932 2.13507 1.87765 1.84685 1.85939 1.87817 1.84895 1.84743 1.89356 1.94253 1.92524 1.97322 1.88090 2.06288 2.16762 2.05256 2.00670 1.99343 1.80973 1.92606 1.85858 1.85338 1.95611 1.87272 1.97113 1.89501 1.90742 1.85708 1.96513 1.89191 1.91743 1.92522 1.90405 1.85700 2.11501 2.08587 2.08229 2.11003 2.10529 2.06786 1.92024 1.95397 1.94542 1.88009 1.87339 1.88769 1.94379 1.92031 1.95421 1.88233 1.87827 1.88223 1.97471 1.90910 1.91169 1.90548 1.90593 1.85295 2.13752 2.03611 2.10955 2.11550 2.08571 2.08198 1.97782 1.90791 1.90766 1.90575 1.90713 1.85345 2.06367 2.08602 2.13348 1.97202 1.90503 1.90487 1.91216 1.91196 1.85404 1.93678 1.93627 1.94729 1.87764 1.88145 1.88162 0.00468 -3.13859 -0.66164 1.36982 -2.88157 1.50937 -2.74236 -0.71056 0.70030 -1.36590 2.85067 -1.48225 2.73473 0.66811 2.84985 0.77112 -1.26975 -1.37530 2.82916 0.78828 0.08280 2.20436 -1.99037 -1.95853 0.16304 2.25149 2.21258 -1.94904 0.13942 0.35141 -1.67675 2.52331 2.34760 0.31944 -1.76368 -1.71417 2.54085 0.45773 -3.13533 -0.97754 0.99295 1.22675 -2.89864 -0.92815 -1.03385 1.12394 3.09443 0.91986 -2.23853 2.89702 -0.26137 -1.16046 1.96433 -0.48731 1.55771 -2.61814 -2.60837 -0.56335 1.54398 1.58662 -2.65154 -0.54421 -0.95108 1.30156 -2.97272 -3.11722 -0.86458 1.14433 1.18937 -2.84117 -0.83227 3.11747 -0.01929 -0.00845 3.13798 -3.11853 0.02320 0.00636 -3.13510 -3.00784 -0.91784 1.19924 0.98980 3.07980 -1.08631 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-0.00020 -0.00028 -0.00033 -0.00035 -0.00028 -0.00028 -0.00028 -0.00010 -0.00011 -0.00010 -0.00039 -0.00042 -0.00040 -0.00039 -0.00042 -0.00040 -0.00041 -0.00045 -0.00042 0.00033 0.00032 0.00034 0.00041 0.00040 0.00042 0.00025 0.00024 0.00026 0.00080 0.00081 0.00083 0.00080 0.00080 0.00082 0.00094 0.00094 0.00097 -0.00064 -0.00088 -0.00063 -0.00087 -0.00077 -0.00101 0.00035 0.00042 0.00041 0.00035 0.00042 0.00041 0.00038 0.00045 0.00043 0.00228 0.00212 0.00213 0.00225 0.00209 0.00210 0.00220 0.00203 0.00204 -0.00020 -0.00006 0.00002 0.00016 0.00021 0.00026 -0.00002 0.00003 0.00044 0.00049 0.00053 0.00066 0.00070 0.00074 0.00061 0.00065 0.00070 0.00120 0.00111 0.00112 0.00104 0.00095 0.00096 0.00114 0.00104 0.00106 0.00026 0.00026 0.00023 0.00028 0.00027 0.00025 0.00025 0.00024 0.00022 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00003 -0.00009 -0.00008 -0.00006 0.00002 0.00000 -0.00012 -0.00015 0.00001 0.00001 -0.00003 -0.00004 0.00022 0.00022 0.00020 0.00021 0.00021 0.00019 0.00018 0.00018 0.00016 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 2.66233 1.86986 2.80807 2.81554 2.81666 3.00307 2.99972 2.97750 2.91949 2.95171 2.08903 2.08557 2.09121 2.07912 2.95249 2.09732 2.10040 2.09315 2.08396 2.68769 2.67890 2.92567 2.92962 2.10310 2.91423 2.09237 2.11362 2.92066 2.09255 2.09642 2.66807 2.07705 2.67588 2.06583 2.09064 2.08998 2.08816 2.09006 2.09168 2.08385 2.92047 2.09862 2.09856 2.67100 2.66036 2.07089 2.92131 2.09837 2.09777 2.06669 2.91807 2.09634 2.09632 2.09111 2.09095 2.08942 1.93214 1.78536 2.00977 1.99234 1.76424 1.88302 1.91842 1.94372 2.00844 1.93518 1.84246 1.94862 1.92222 1.94935 1.92104 1.88059 1.90095 1.87480 1.92546 1.87987 2.00830 1.86931 2.13493 1.87772 1.84682 1.85942 1.87825 1.84895 1.84744 1.89361 1.94251 1.92527 1.97317 1.88091 2.06293 2.16758 2.05256 2.00668 1.99330 1.80983 1.92605 1.85866 1.85338 1.95614 1.87272 1.97114 1.89500 1.90739 1.85707 1.96510 1.89191 1.91741 1.92523 1.90411 1.85699 2.11501 2.08587 2.08229 2.11004 2.10528 2.06787 1.92027 1.95401 1.94529 1.88009 1.87338 1.88777 1.94374 1.92033 1.95422 1.88227 1.87836 1.88223 1.97476 1.90908 1.91170 1.90546 1.90592 1.85294 2.13752 2.03612 2.10954 2.11550 2.08572 2.08197 1.97778 1.90794 1.90767 1.90575 1.90713 1.85345 2.06368 2.08602 2.13347 1.97203 1.90503 1.90485 1.91216 1.91197 1.85404 1.93678 1.93628 1.94729 1.87765 1.88145 1.88162 0.00455 -3.13870 -0.66179 1.36964 -2.88172 1.50938 -2.74238 -0.71055 0.70018 -1.36608 2.85047 -1.48253 2.73440 0.66776 2.84958 0.77084 -1.27003 -1.37540 2.82905 0.78818 0.08240 2.20394 -1.99077 -1.95892 0.16262 2.25109 2.21217 -1.94948 0.13899 0.35174 -1.67643 2.52365 2.34801 0.31984 -1.76326 -1.71392 2.54109 0.45799 -3.13452 -0.97672 0.99378 1.22755 -2.89783 -0.92733 -1.03292 1.12489 3.09539 0.91922 -2.23941 2.89639 -0.26224 -1.16123 1.96333 -0.48696 1.55813 -2.61774 -2.60802 -0.56293 1.54439 1.58700 -2.65109 -0.54378 -0.94880 1.30368 -2.97059 -3.11497 -0.86249 1.14642 1.19157 -2.83914 -0.83022 3.11726 -0.01936 -0.00843 3.13814 -3.11831 0.02346 0.00634 -3.13507 -3.00739 -0.91735 1.19976 0.99046 3.08050 -1.08557 -1.01381 1.07623 -3.08984 0.84952 2.93571 -1.25456 -3.14132 -1.05513 1.03778 -1.13373 0.95246 3.04538 -3.13685 -1.00207 1.02039 -1.07128 1.06350 3.08597 0.94756 3.08234 -1.17839 3.13704 1.00876 -1.01538 1.02116 -1.10712 -3.13126 -1.01268 -3.14096 1.11809 -3.13975 0.00357 -0.00312 3.14020 0.00066 -3.14045 -3.14111 0.00096 3.13741 1.00753 -1.01431 -1.01547 3.13783 1.11600 1.00341 -1.12647 3.13488 -3.13639 0.00014 0.00358 3.14010 -0.00567 3.14113 3.13544 -0.00094 3.13926 -1.01183 1.00753 -1.01283 1.11927 3.13863 1.00749 3.13959 -1.12424 1.04349 -1.04286 -3.14122 -1.08460 3.11223 1.01388 -3.11196 1.08487 -1.01349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.011485 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.426306e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 21 21 22 22 22 17 52 5 7 10 4 5 6 8 7 23 24 25 26 9 27 28 29 30 12 13 14 15 31 11 32 33 16 34 35 17 36 18 37 38 39 40 41 42 43 19 44 45 20 20 46 21 47 48 49 22 50 51 53 54 55 1.4088 0.9895 1.486 1.4899 1.4905 1.5892 1.5874 1.5756 1.5449 1.5619 1.1055 1.1036 1.1066 1.1002 1.5624 1.1099 1.1115 1.1076 1.1028 1.4223 1.4176 1.5482 1.5503 1.1129 1.5421 1.1072 1.1185 1.5456 1.1073 1.1094 1.4119 1.0991 1.416 1.0932 1.1063 1.106 1.105 1.106 1.1069 1.1027 1.5454 1.1105 1.1105 1.4134 1.4078 1.0959 1.5459 1.1104 1.1101 1.0936 1.5442 1.1093 1.1093 1.1066 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 17 5 5 7 4 4 4 5 5 6 3 3 3 7 7 23 2 2 2 3 3 25 3 3 3 9 9 27 2 2 2 4 4 29 3 3 12 6 6 6 14 14 15 2 2 2 11 11 32 10 10 10 16 16 34 8 8 17 8 8 18 9 9 9 38 38 39 9 9 9 41 41 42 11 11 11 19 19 44 1 1 12 13 13 20 16 16 16 21 21 47 17 17 18 19 19 19 22 22 50 21 21 21 53 53 54 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 7 10 10 5 6 8 6 8 8 7 23 24 23 24 24 3 25 26 25 26 26 9 27 28 27 28 28 4 29 30 29 30 30 12 13 13 14 15 31 15 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 12 20 20 20 46 46 21 47 48 47 48 48 18 49 49 22 50 51 50 51 51 53 54 55 54 55 55 110.703 102.2908 115.1476 114.1484 101.0846 107.8839 109.9116 111.3682 115.0777 110.8816 105.5627 111.6477 110.1347 111.6925 110.0688 107.7492 108.9188 107.4155 110.3191 107.7106 115.0666 107.1039 122.3304 107.5813 105.817 106.535 107.6113 105.937 105.85 108.493 111.2987 110.3084 113.0572 107.7676 118.1945 124.1956 117.6032 114.9757 114.2154 103.6899 110.3553 106.4887 106.1906 112.0767 107.2988 112.9375 108.5761 109.2869 106.4026 112.5937 108.3986 109.8608 110.3069 109.0943 106.3982 121.1812 119.5116 119.3066 120.896 120.6241 118.4799 110.0218 111.9541 111.4641 107.7214 107.3376 108.1567 111.3712 110.0258 111.968 107.8495 107.6172 107.8441 113.1423 109.3835 109.532 109.176 109.2018 106.1663 122.4711 116.6606 120.8683 121.2094 119.5021 119.2885 113.3209 109.3151 109.3008 109.1912 109.2706 106.1947 118.2398 119.5201 122.2394 112.9883 109.1504 109.1413 109.5588 109.5475 106.2287 110.9694 110.9403 111.5714 107.581 107.7993 107.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 52 52 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 6 6 6 15 15 15 31 31 31 6 6 6 14 14 14 31 31 31 2 2 2 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 36 36 8 8 37 37 11 11 11 44 44 44 45 45 45 1 1 12 12 13 13 46 46 16 16 16 47 47 47 48 48 48 19 19 19 50 50 50 51 51 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 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 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 20 3 25 26 3 25 26 4 29 30 4 29 30 11 32 33 11 32 33 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 9 27 28 9 27 28 9 27 28 12 13 12 13 12 13 2 29 30 2 29 30 2 29 30 14 15 31 14 15 31 14 15 31 17 36 17 36 18 37 18 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 34 35 16 34 35 16 34 35 19 44 45 19 44 45 19 44 45 1 20 1 20 20 46 20 46 21 47 48 21 47 48 21 47 48 18 49 18 49 17 49 17 49 22 50 51 22 50 51 22 50 51 53 54 55 53 54 55 53 54 0.2684 -179.8282 -37.9089 78.4852 -165.1017 86.4805 -157.1254 -40.7123 40.1244 -78.2605 163.3311 -84.9268 156.6883 38.2799 163.2846 44.1822 -72.7514 -78.7989 162.0987 45.1652 4.7438 126.3006 -114.0398 -112.2154 9.3413 129.001 126.7716 -111.6716 7.988 20.1342 -96.0709 144.575 134.5075 18.3023 -101.0517 -98.2149 145.5799 26.2259 -179.6411 -56.0087 56.8918 70.2879 -166.0796 -53.1791 -59.2354 64.397 177.2975 52.7041 -128.2583 165.987 -14.9754 -66.4895 112.5481 -27.9208 89.2504 -150.0086 -149.4486 -32.2774 88.4636 90.9067 -151.9222 -31.1811 -54.493 74.5741 -170.3242 -178.6038 -49.5367 65.565 68.1459 -162.787 -47.6853 178.6177 -1.1055 -0.484 179.7928 -178.6785 1.3293 0.3643 -179.6279 -172.3364 -52.5884 68.7111 56.7113 176.4593 -62.2412 -58.122 61.626 -177.0745 48.6051 168.1403 -71.9453 -180.0443 -60.5091 59.4052 -65.023 54.5122 174.4265 -179.7436 -57.4292 58.4508 -61.3956 60.9187 176.7987 54.2767 176.5911 -67.5289 179.7434 57.8016 -58.1741 58.5112 -63.4306 -179.4063 -58.0175 -179.9593 64.065 -179.896 0.2046 -0.1723 179.9283 0.0372 -179.9349 -179.9704 0.0575 179.7481 57.7148 -58.1267 -58.1939 179.7727 63.9312 57.4811 -64.5522 179.6063 -179.7 0.0099 0.205 179.9149 -0.3248 179.9737 179.6473 -0.0542 179.8651 -57.9753 57.7266 -58.0324 64.1272 179.8291 57.7232 179.8828 -64.4153 59.7924 -59.7464 -179.9732 -62.138 178.3232 58.0964 -178.2972 62.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.03694 -0.03913 -0.02111 -0.03798 0.04894 -0.01937 -0.05501 -0.01525 -0.04987 -0.06517 0.03418 -0.00809 -0.04627 0.00391 -0.02828 0.02080 -0.00053 0.05503 -0.01209 0.02594 -0.02783 0.10371 -0.00389 -0.00067 0.00741 0.00226 0.00081 0.00316 -0.01200 -0.00209 0.01857 0.31152 0.00624 -0.33981 0.08570 -0.08932 -0.14247 -0.03121 -0.02629 0.09593 0.08817 0.06280 0.02748 0.29234 0.27457 0.04745 -0.13300 -0.22178 -0.30348 -0.81889 0.18319 0.39764 0.89914 -0.20290 -0.08235 -0.36988 -0.17095 0.14813 -0.24080 0.08438 0.26936 -0.28695 0.09203 0.12625 0.31829 0.02145 0.53590 -0.54536 -0.70056 0.60415 -0.48524 0.46559 -0.55013 0.36524 -0.27501 -0.24568 -0.47367 0.05997 0.14197 0.13523 -0.29425 -0.07480 -0.06067 -0.11589 0.12618 0.39193 -0.46899 -0.25905 -0.19074 0.05233 0.44694 -0.09132 0.62929 -0.31014 -0.33712 -0.14738 0.29308 -0.16454 0.49178 -0.31528 -0.40209 0.08406 -0.10120 -0.17409 -0.10573 0.38483 0.09647 -0.12712 -0.59469 0.30162 0.18028 -0.26399 -0.08156 -0.08428 -0.14791 -0.07792 0.01665 0.07528 -0.10644 -0.07891 0.26889 0.24598 -0.01140 0.55309 -0.08856 -0.18600 -0.83113 0.05513 0.14168 -0.35640 -0.04601 0.13838 0.09468 0.49888 -0.07970 0.01851 0.21359 -0.02812 -0.04211 -0.25544 0.05922 0.19059 -0.33510 0.01431 -0.09966 0.21177 0.03424 -0.11062 -0.58776 -0.61012 0.10301 -0.20276 -0.20302 -0.24173 -0.82522 -0.20049 -0.11697 0.10462 -0.50924 -0.11905 0.44865 -0.12294 -0.09058 -0.03011 0.08010 -0.07569 -0.21637 -0.25448 0.08104 -0.03466 0.06370 0.03587 -0.93250 1.80194 -0.04643 -0.40748 0.02054 -0.23421 0.10331 0.30404 -0.27175 -0.63692 -0.35527 -1.16296 0.62124 0.81604 -0.48744 -0.04602 0.01213 0.18984 -0.03764 0.13803 0.02859 0.12335 0.00052 -0.05560 0.10600 0.05785 -0.09554 0.06315 -0.02480 -0.02187 0.02073 0.07621 0.00567 -0.00751 -0.06760 0.01770 0.00317 0.02495 0.02827 -0.02163 -0.04546 0.04072 0.00456 -0.07408 -0.06140 -0.01705 -0.03101 0.00659 0.02833 -0.00037 -0.00010 -0.00197 -0.00034 -0.00150 0.00035 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.8053 0.2015 1.4674 1.6859 -139.5618 -144.7314 -128.6445 -5.0128 -8.2768 -2.9189 -1.9159 -7.0855 9.0014 -5.0128 -8.2768 -2.9189 -102.4930 -12.0029 33.5824 -26.4346 -2.2130 39.8367 -39.1195 -24.9958 14.9374 11.4497 -10926.0563 -2724.9185 -1107.7141 436.2742 -338.4702 311.6840 -138.0032 -196.6935 -130.8638 -2260.5507 -1909.9544 -569.2804 -136.0295 -94.4612 185.9454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,14,15,21,19,16,11,18,13,20,4,10,7,12,6,5,9,8,17,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,14.3,18.3,19.3/rA:55ONCCCCCC3CCCC3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s17s18;s19;s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s19;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3835119 0.1229006 0.1052082 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= 270 270 271 272 272 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 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= 19701 NPrTT= 97581 LenC2= 16578 LenP2D= 50880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 273 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -910.081858972830 -910.248270055084 -0.166411082254 -910.595639532477 -0.347369477393 -910.593956555036 0.001682977441 -910.609765157890 -0.015808602854 -910.610675881685 -0.000910723796 -910.610723537509 -0.000047655824 -910.610730988904 -0.000007451394 -910.610793259821 -0.000062270917 -910.610793745351 -0.000000485530 -910.610793940005 -0.000000194655 -910.610794368984 -0.000000428979 -910.610794384516 -0.000000015532 -910.610794385432 -0.000000000916 -910.610794385672 -0.000000000240 -910.610794385701 -0.000000000029 -910.610794386 16 9.064708696162e+02 -5.857501768805e+03 2.169599831567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16819847e-01 7.92872097e-02 5.77321528e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015132764 -0.018376839 0.011261216 -0.003592667 -0.014700408 -0.010642354 0.001686328 0.000713686 -0.000075651 0.000372703 -0.005486845 0.006405927 0.005925015 0.014091657 0.003409421 -0.006279138 0.005856070 0.008589093 0.006523218 0.013675852 0.002901859 0.004164733 0.005250450 0.001249001 -0.007374058 0.005531286 0.004830346 0.003866997 0.011553073 0.005124405 -0.003540345 -0.001351380 -0.005774667 0.004797688 -0.001081588 -0.007578411 0.004432657 0.004270980 -0.004561701 -0.000582455 0.003641053 -0.003176141 -0.002168782 -0.003304775 -0.005244592 0.001704308 0.002351422 0.004737517 0.000036572 -0.000933883 -0.001628059 0.004075276 -0.001412524 -0.010855275 -0.000932965 -0.003725266 -0.004523830 -0.000174953 -0.000216614 -0.000763321 0.001204974 -0.000114981 0.000314426 0.004479672 -0.003528367 -0.002114809 -0.002527358 0.002780920 0.002208673 -0.000419044 -0.000448843 -0.002375863 -0.002813983 -0.004307672 0.000831271 0.005357808 0.003886645 0.006569149 -0.000916500 0.000045218 -0.000012596 0.001872184 -0.000545349 0.000595285 -0.001626308 -0.002224989 0.000937232 0.000230241 0.001671529 -0.002636773 0.004589880 -0.005176104 -0.002079382 0.000606374 0.000757642 0.003356167 -0.000390356 -0.003915436 0.001131410 -0.001972021 -0.000482396 -0.001943024 0.000296997 -0.002213092 0.000510805 -0.002994226 0.000677354 0.008418202 0.000368917 -0.002423816 -0.002113225 -0.005279152 0.002082830 -0.003966613 0.003603692 0.005510825 0.001320779 0.002504636 -0.003684569 -0.002137714 -0.003827676 -0.002884454 0.006153608 -0.005615366 0.004010232 -0.004291205 0.001525989 -0.001573973 -0.001748901 0.000478868 0.001355818 -0.001383509 -0.000275346 -0.001815879 0.001019399 0.001254739 -0.000706169 -0.003360505 -0.000514744 -0.001548774 0.001666488 0.000498024 0.001444637 -0.001387203 -0.001868836 -0.004454709 -0.001047537 -0.001156938 -0.000521281 0.000880602 -0.000520717 0.001207303 -0.000764699 -0.000284088 0.000372124 0.001006267 -0.000615955 -0.001508907 0.006724914 0.002141825 0.006441880 -0.001068934 0.004796426 -0.004510605 -0.002896966 0.018376839 0.004525458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.622952113034 -910.622963594926 -0.000011481891 -910.622963584639 0.000000010287 -910.622963616376 -0.000000031737 -910.622963619692 -0.000000003316 -910.622963620426 -0.000000000734 -910.622963620464 -0.000000000039 -910.622963620428 0.000000000036 -910.622963620 8 9.056806920778e+02 -5.805904123078e+03 2.144246922263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.790898 -13.977804 -9.965839 -9.915834 -9.914933 -9.911101 -9.908015 -9.906930 -9.905904 -9.902677 -9.900062 -9.898866 -9.895843 -9.892457 -9.889529 -9.883919 -9.882506 -9.881529 -9.879338 -9.876525 -9.875866 -9.869658 -0.967767 -0.840174 -0.776566 -0.735161 -0.718520 -0.701959 -0.683731 -0.670158 -0.664171 -0.645898 -0.629021 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PT8604.900S 2017-11-22T02:51:21.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13231 0.85943 0.94866 0.90044 1.23862 1.16500 1.04894 0.46801 0.41888 0.25817 1.15946 0.83075 0.83637 0.75685 0.99624 1.10892 0.88991 0.15434 0.28195 0.02082 1.17441 0.81382 0.71966 0.58644 0.86370 0.84892 0.84447 -0.00552 -0.06133 -0.05013 1.17433 0.81411 0.72266 0.66798 0.86864 0.91552 0.86421 0.13616 0.22399 0.16129 1.17435 0.81400 0.72761 0.71006 0.79607 0.91445 0.91480 0.09622 0.21617 0.20042 1.17437 0.81406 0.72438 0.66939 0.86518 0.89183 0.87466 0.11494 0.20509 0.19843 1.17435 0.81410 0.73223 0.65011 0.88981 0.92261 0.81386 0.15595 0.19751 0.09854 1.17445 0.81382 0.75635 0.43154 0.78938 0.87356 0.90159 0.07642 -0.14299 -0.20908 1.17437 0.81413 0.72413 0.55491 0.86724 0.86789 0.86065 0.07571 0.06028 0.02599 1.17435 0.81414 0.73248 0.63565 0.86406 0.85291 0.90639 0.05270 0.14273 0.16540 1.17430 0.81416 0.72372 0.62115 0.86049 0.89500 0.90144 0.06885 0.14463 0.18815 1.17428 0.81401 0.73831 0.56770 0.84560 0.89083 0.91186 0.26054 0.12451 0.24971 1.17433 0.81401 0.74488 0.56942 0.82825 0.90049 0.90101 0.23259 0.17051 0.12934 1.17426 0.81430 0.72459 0.70335 0.91112 0.90086 0.89006 0.18065 0.20675 0.19026 1.17426 0.81429 0.72446 0.69924 0.90004 0.89344 0.90868 0.21028 0.15860 0.21661 1.17430 0.81424 0.72319 0.61850 0.86506 0.88672 0.90119 0.06582 0.13725 0.17342 1.17447 0.81393 0.77331 0.33425 0.78922 0.82895 0.90573 0.14547 0.04361 -0.08677 1.17442 0.81409 0.75421 0.52826 0.79316 0.88758 0.92221 0.18232 0.00744 0.15178 1.17432 0.81424 0.72508 0.61141 0.86261 0.88599 0.90052 0.06398 0.13752 0.17631 1.17434 0.81411 0.74792 0.56350 0.82477 0.91845 0.88773 0.20047 0.15545 0.09452 1.17431 0.81428 0.72450 0.60692 0.85837 0.88683 0.90346 0.05332 0.15442 0.17976 1.17427 0.81436 0.72502 0.68404 0.87111 0.91570 0.91162 0.14604 0.22975 0.22443 0.51509 0.26299 0.51586 0.24636 0.51749 0.25793 0.52027 0.26628 0.51608 0.28384 0.51489 0.27901 0.51670 0.26655 0.51695 0.26229 0.51733 0.30002 0.51719 0.28348 0.51415 0.29679 0.51231 0.27708 0.51489 0.29573 0.51507 0.25713 0.51871 0.26095 0.51119 0.27931 0.51243 0.28342 0.51390 0.26783 0.51213 0.28329 0.51175 0.28315 0.51118 0.24368 0.51349 0.30124 0.51328 0.29965 0.51641 0.25924 0.51354 0.29997 0.51350 0.29677 0.51130 0.23665 0.51414 0.29101 0.51414 0.29093 0.48545 0.16361 0.51096 0.27969 0.51096 0.27896 0.51142 0.27372 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438451 -0.035604 0.265563 -0.548894 -0.564144 -0.532330 -0.449073 0.534969 -0.025274 -0.340827 -0.391885 -0.577343 -0.464844 -0.696199 -0.699903 -0.359695 0.277820 -0.215473 -0.351982 -0.381271 -0.356159 -0.696329 0.221926 0.237784 0.224581 0.213445 0.200079 0.206100 0.216745 0.220764 0.182646 0.199335 0.189068 0.210609 0.189382 0.227803 0.220332 0.209505 0.204148 0.218276 0.204580 0.205096 0.245139 0.185273 0.187070 0.224351 0.186494 0.189732 0.252048 0.194850 0.194933 0.350947 0.209346 0.210079 0.214863 0.00000 -2.22696763e-01 1.99679243e-01 5.86120518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5660 0.5075 1.4898 1.6725 -140.4859 -145.4410 -127.9670 -6.0594 -7.4955 -2.6934 -2.5213 -7.4764 9.9976 -6.0594 -7.4955 -2.6934 -95.1762 -2.1714 35.4165 -27.4895 1.6227 37.0005 -40.2161 -24.5660 18.7920 10.2122 -11034.7885 -3003.8964 -1107.0113 458.9267 -366.6964 369.1004 -146.1672 -238.6491 -138.0394 -2326.2287 -1931.2515 -603.0331 -132.7856 -110.0229 217.5768 0 -910.6229636 3.408E-9 4.03E-6 -1.8745101,-5.5584912,7.4330012,-4.5050162,-5.5726959,-2.0024929 C01 [X(C20H33N1O1)] -0.2226968 0.1996792 0.5861205 @ -0.000000695 0.000002867 -0.000002836 -0.000010524 -0.000018563 -0.000001107 -0.000004542 0.000003562 0.000010303 -0.000001270 -0.000004434 -0.000006210 0.000013579 0.000009681 0.000004471 0.000008566 -0.000004330 0.000001224 0.000001093 0.000008718 -0.000001815 -0.000001721 -0.000006476 0.000002039 -0.000009652 -0.000003198 -0.000002462 -0.000004767 0.000013681 0.000002665 0.000010268 -0.000010207 -0.000005245 0.000003007 0.000007062 -0.000002386 -0.000000696 -0.000005525 -0.000006491 0.000001990 0.000000439 0.000007706 0.000006181 0.000003529 0.000004978 -0.000002733 0.000008720 0.000003782 -0.000000871 -0.000008771 -0.000004501 0.000003331 0.000007807 -0.000000107 -0.000001993 0.000002198 -0.000000356 -0.000001173 -0.000001385 0.000000795 0.000002702 0.000000179 -0.000002031 -0.000001934 0.000002926 -0.000002322 -0.000000453 -0.000002380 0.000000717 0.000000165 -0.000002504 -0.000000676 -0.000002521 -0.000000472 0.000001490 -0.000003496 0.000000202 0.000000155 -0.000001349 -0.000002892 0.000002599 -0.000000956 -0.000001242 0.000002511 0.000001336 -0.000002001 0.000003594 -0.000000672 -0.000003820 0.000000038 0.000000645 -0.000002853 0.000003613 0.000000190 0.000001003 0.000000528 0.000000197 -0.000003519 0.000000233 0.000000312 0.000003044 0.000002305 -0.000002873 0.000001173 0.000000045 -0.000000379 -0.000002904 -0.000000264 -0.000001277 0.000002617 0.000000579 -0.000000842 0.000002273 0.000001709 -0.000001595 -0.000000261 0.000003614 -0.000000573 -0.000002609 0.000000062 -0.000001928 -0.000000695 0.000001230 -0.000001686 -0.000000635 0.000000310 0.000000602 -0.000000608 0.000000711 -0.000000468 0.000001378 -0.000002310 0.000001262 -0.000000530 -0.000001399 -0.000000289 0.000001044 -0.000001885 0.000001314 0.000000149 -0.000001489 0.000000318 0.000001849 0.000000064 0.000001304 0.000000570 -0.000003268 0.000000438 0.000000880 -0.000002932 -0.000000525 0.000003692 -0.000002334 0.000003428 -0.000003309 -0.000003290 0.000000536 0.000001082 -0.000001918 0.000000784 0.000002308 -0.000001785 0.000000905 0.000001491 -0.000002655 270.22009999999983 AuxInfo=1/0/N:22,14,15,21,19,16,11,18,13,20,4,10,7,12,6,5,9,8,17,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,14.3,18.3,19.3/rA:55ONCCCCCC3CCCC3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s17s18;s19;s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s19;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216708 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,14,15,21,19,16,11,18,13,20,4,10,7,12,6,5,9,8,17,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,14.3,18.3,19.3/rA:55ONCCCCCC3CCCC3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s17s18;s19;s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s19;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26852.inp" -scrdir="/scratch/" chk=000216708-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 000216708 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000322 0.000072 0.085440 0.023303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.576300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.3535085330 286 660 286 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C20H33NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,14,15,21,19,16,11,18,13,20,4,10,7,12,6,5,9,8,17,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,14.3,18.3,19.3/rA:55ONCCCCCC3CCCC3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s17s18;s19;s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s19;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3835119 0.1229006 0.1052082 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= 19701 NPrTT= 97581 LenC2= 16578 LenP2D= 50880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 271 271 272 272 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -910.119229931217 -910.277980598629 -0.158750667412 -910.608969913330 -0.330989314701 -910.606297419833 0.002672493498 -910.622042231454 -0.015744811621 -910.622861945732 -0.000819714278 -910.622907436328 -0.000045490597 -910.622915336340 -0.000007900012 -910.622985020269 -0.000069683928 -910.622985416278 -0.000000396009 -910.622985661448 -0.000000245170 -910.622986091304 -0.000000429856 -910.622986107405 -0.000000016101 -910.622986108167 -0.000000000763 -910.622986108378 -0.000000000211 -910.622986108398 -0.000000000020 -910.622986108 16 9.056804623400e+02 -5.805903652036e+03 2.144246695054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290133. IVT= 267964 IEndB= 267964 NGot= 939524096 MDV= 97053772 LenX= 97053772 LenY= 96971535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854038146. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.06D+02 7.94D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 4.63D+01 1.40D+00. 165 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.60D-01 2.92D-02. 163 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.25D-05 4.06D-04. 70 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.24D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.96D-13 3.59D-08. 1 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.71D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 732 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.015 7.047 229.385 7.065 -5.401 199.669 313.995 28.212 405.413 34.777 -6.413 389.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6682.600S 2017-11-22T03:19:35.000+01:00 -18.79090 -13.97780 -9.96584 -9.91583 -9.91495 -9.91110 -9.90801 -9.90692 -9.90591 -9.90268 -9.90006 -9.89888 -9.89585 -9.89246 -9.88953 -9.88392 -9.88251 -9.88153 -9.87934 -9.87653 -9.87587 -9.86967 -0.96777 -0.84017 -0.77657 -0.73517 -0.71852 -0.70196 -0.68373 -0.67016 -0.66417 -0.64590 -0.62902 -0.60571 -0.59467 -0.57294 -0.56279 -0.54751 -0.52621 -0.50938 -0.50598 -0.49751 -0.48855 -0.47033 -0.44877 -0.43066 -0.42253 -0.41101 -0.40669 -0.39970 -0.39877 -0.38574 -0.38096 -0.37919 -0.36971 -0.36401 -0.36212 -0.35539 -0.34639 -0.34531 -0.33930 -0.33032 -0.32653 -0.32434 -0.31918 -0.31549 -0.31160 -0.30979 -0.30323 -0.29988 -0.29323 -0.29110 -0.28720 -0.27854 -0.27572 -0.27474 -0.27340 -0.26822 -0.26453 -0.26161 -0.25609 -0.21619 -0.19466 -0.15565 -0.03879 -0.02333 0.03176 0.06343 0.07042 0.08514 0.08778 0.08987 0.09313 0.09774 0.10729 0.11134 0.11228 0.11672 0.11812 0.12455 0.12564 0.13295 0.13659 0.14362 0.14567 0.14625 0.15085 0.15361 0.15661 0.15852 0.15934 0.16465 0.16736 0.16954 0.17566 0.18011 0.18238 0.18524 0.18868 0.19086 0.19895 0.20167 0.20348 0.20884 0.21223 0.21501 0.22057 0.22173 0.22597 0.23268 0.23474 0.24090 0.24372 0.24597 0.24685 0.25732 0.26398 0.26500 0.27035 0.27601 0.28187 0.28603 0.29256 0.30022 0.30221 0.30590 0.31037 0.31371 0.31916 0.32597 0.33181 0.33692 0.34260 0.34677 0.35052 0.35869 0.36132 0.36225 0.36643 0.37360 0.37975 0.38485 0.38747 0.38951 0.40068 0.40504 0.41210 0.41511 0.42002 0.42929 0.43210 0.44153 0.44429 0.45142 0.46000 0.46885 0.47079 0.47973 0.48982 0.49832 0.50288 0.50806 0.50998 0.51661 0.53281 0.53826 0.54232 0.54271 0.56325 0.57998 0.59322 0.59889 0.61900 0.62510 0.62911 0.64328 0.65263 0.67749 0.68296 0.69556 0.71569 0.72906 0.73921 0.76691 0.78949 0.79667 0.82323 0.84916 0.85850 0.87958 0.88645 0.89803 0.91173 0.91604 0.94048 0.94613 0.96373 0.96824 0.97355 0.97768 0.98245 1.00029 1.00318 1.01323 1.02218 1.02529 1.03562 1.04490 1.05357 1.06021 1.07683 1.08736 1.08787 1.09832 1.10715 1.11804 1.12536 1.13677 1.14564 1.14995 1.15816 1.16880 1.17948 1.19808 1.20358 1.21071 1.22180 1.23586 1.24606 1.25381 1.26861 1.29052 1.30667 1.31976 1.34572 1.37762 1.39249 1.42656 1.49013 1.51498 1.51931 1.56007 1.64808 1.72745 22.33625 22.49838 22.53104 22.54876 22.55917 22.58058 22.59174 22.62014 22.63668 22.64725 22.65524 22.66369 22.67630 22.68415 22.68836 22.69841 22.70374 22.71621 22.75011 22.79183 31.57972 41.52240 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438477 -0.035590 0.265758 -0.549341 -0.564194 -0.532222 -0.448934 0.534851 -0.025550 -0.340786 -0.391936 -0.577510 -0.464677 -0.696178 -0.699820 -0.359730 0.277901 -0.215483 -0.352012 -0.381269 -0.356196 -0.696344 0.221990 0.237872 0.224553 0.213471 0.200091 0.206093 0.216713 0.220732 0.182717 0.199340 0.189062 0.210627 0.189391 0.227844 0.220248 0.209519 0.204153 0.218298 0.204596 0.205116 0.245149 0.185278 0.187094 0.224401 0.186506 0.189758 0.252054 0.194878 0.194943 0.350945 0.209356 0.210086 0.214861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.087532 -0.035590 0.265758 -0.089480 -0.126169 -0.126037 -0.011488 0.534851 0.157167 0.047615 0.008082 -0.349666 -0.244429 -0.064207 -0.044959 0.012643 0.277901 0.008918 0.024252 -0.129215 0.033625 -0.062040 0.00000 2.19824167e-01 -2.84873925e-01 5.51010820e-01 2.36015469e+02 7.04683821e+00 2.29384514e+02 7.06460467e+00 -5.40063541e+00 1.99668515e+02 -6.3698 -0.0007 -0.0004 0.0005 4.7560 10.7637 18.1979 29.8413 35.3435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1479 29.6756 35.3247 43.2785 48.1418 66.9201 73.9241 79.8160 111.6714 119.5379 128.2771 149.9152 162.7468 180.4442 198.8855 210.8303 226.4777 236.7050 240.9319 265.7505 270.3891 289.2952 300.1897 343.8005 356.1924 357.5514 376.1083 393.6368 395.8254 419.5114 454.2089 455.6008 469.3974 490.4190 524.5807 553.5222 605.4357 624.4112 667.7765 699.3751 709.9393 723.4108 741.2105 762.3170 787.3782 791.2718 798.2122 815.8537 850.9354 860.4221 869.8438 882.0560 888.1949 890.6318 900.2572 912.5446 934.3474 953.2751 961.6895 970.3776 977.8128 985.6500 988.8721 1006.3263 1014.3097 1026.1899 1036.6001 1054.1706 1067.8673 1074.1194 1079.4541 1082.8134 1097.7343 1112.5981 1121.5915 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