Gaussian 09 GINC-KIMIK2035 CBGUSER 000060654 EM64L-G09RevD.01 4-Jun-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 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,21,22,9,10,11,12,19,14,8,6,7,13,18,17,20,15,16,5,4,2,3,1/E:(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s6s8;s7s8;s6;s7;s1s11s12;s4;s2s8s14;s1s3;s16;s17;s5s17;s5s18;s18;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s19;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14220.inp" -scrdir="/scratch/" chk=000060654.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 000060654 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 17 17 18 18 19 20 21 21 22 22 23 23 24 13 16 15 16 6 7 14 19 20 40 9 11 25 10 12 26 9 10 15 27 28 29 30 31 13 32 33 13 34 35 36 15 37 38 17 18 19 20 21 39 22 23 41 24 42 24 43 44 1.4235 1.3608 1.2269 1.2212 1.4865 1.4865 1.4797 1.369 1.3768 1.0106 1.5502 1.5366 1.0983 1.5502 1.5368 1.0984 1.5324 1.5325 1.5144 1.0933 1.0979 1.0955 1.0955 1.0978 1.5283 1.099 1.0973 1.5275 1.0929 1.0992 1.0967 1.5161 1.0947 1.0948 1.4848 1.3931 1.3488 1.3965 1.4089 1.0814 1.3995 1.3998 1.0859 1.3978 1.0848 1.3935 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 6 6 7 19 19 20 4 4 4 9 9 11 4 4 4 10 10 12 9 9 9 10 10 15 6 6 6 8 8 28 7 7 7 8 8 30 6 6 6 13 13 32 7 7 7 13 13 34 1 1 1 11 11 12 4 4 4 15 15 37 2 2 8 1 1 3 16 16 18 17 17 20 5 5 17 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 7 14 14 20 40 40 9 11 25 11 25 25 10 12 26 12 26 26 10 15 27 15 27 27 8 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 36 12 36 36 15 37 38 37 38 38 8 14 14 3 17 17 18 19 19 20 21 21 17 39 39 18 22 22 23 41 41 24 42 42 24 43 43 23 44 44 115.9871 109.0589 109.8942 109.89 110.1718 124.9667 124.8614 110.8068 109.5977 108.68 112.6936 108.3652 106.527 110.8113 109.5875 108.5906 112.7035 108.3873 106.5881 110.0917 105.5083 112.2685 105.5043 112.258 110.7863 109.7272 108.8321 111.9867 109.2366 110.0886 106.8906 109.7203 111.9431 108.8527 110.0598 109.2637 106.9254 112.698 109.3589 110.4994 109.1584 109.5863 105.2635 112.729 107.132 109.2373 112.9822 109.1108 105.3409 108.8725 109.8636 108.0091 110.7404 108.9053 110.3882 108.1102 110.5223 110.5114 109.4384 109.4289 108.8121 123.0717 122.7383 114.19 126.047 110.6943 123.2587 126.5037 122.4513 111.045 105.4683 135.7593 118.7724 106.1989 120.1137 133.6874 107.116 130.2206 122.6634 119.1992 121.3525 119.4482 117.5454 121.4715 120.9832 120.775 119.5284 119.6966 121.0446 119.4042 119.5512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 20 20 40 40 19 19 40 40 4 4 4 11 11 11 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 10 10 10 26 26 26 10 10 10 15 15 15 27 27 27 9 9 9 15 15 15 27 27 27 9 9 10 10 27 27 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 4 4 37 37 38 38 1 1 3 3 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 5 5 18 18 18 18 41 41 20 20 42 42 21 21 43 43 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 12 36 3 17 9 11 25 9 11 25 10 12 26 10 12 26 15 37 38 15 37 38 17 39 17 39 18 22 18 22 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 8 30 31 8 30 31 8 30 31 13 34 35 13 34 35 13 34 35 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 2 14 2 14 2 14 1 12 36 1 12 36 1 12 36 1 11 36 1 11 36 1 11 36 2 8 2 8 2 8 18 19 18 19 20 21 20 21 5 39 5 39 5 22 5 22 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 178.7241 -59.8479 60.613 -0.0023 -179.9463 -61.3378 63.6494 179.6974 59.1804 -175.8324 -59.7844 61.3736 -63.6221 -179.6874 -59.1472 175.8571 59.7918 -59.9904 -179.7452 59.7464 60.0242 -59.7306 179.761 -0.0065 179.9977 179.9936 -0.0022 0.0034 -179.99 -179.9967 0.01 2.4329 -117.0462 125.0001 -120.7856 119.7354 1.7817 121.5875 2.1084 -115.8453 -56.5109 65.0907 -179.4887 67.3785 -171.02 -55.5994 -173.9157 -52.3141 63.1065 -2.4921 -124.988 117.0283 120.7236 -1.7724 -119.756 -121.5538 115.9503 -2.0333 56.4943 -178.6088 -64.9813 -67.4002 57.4967 171.1242 173.8221 -61.281 52.3465 55.4609 174.6918 -68.2252 -57.9226 61.3083 178.3913 -178.693 -59.462 57.621 -55.4263 68.1808 -174.6946 57.9598 -178.4331 -61.3086 178.7216 -57.6713 59.4532 -121.6375 58.2887 121.815 -58.2588 0.0963 -179.9775 169.2913 48.3998 -73.1642 47.5762 -73.3154 165.1206 -67.2224 171.8861 50.3221 -168.6982 -48.3958 72.2914 69.6624 -170.0353 -49.348 -47.1508 73.1516 -166.1612 179.8975 -0.029 -59.6677 120.4058 59.4815 -120.445 179.9048 -0.0523 -0.0411 -179.9982 -179.9663 0.0322 -0.0052 179.9933 179.9702 -0.0348 0.0072 -179.9978 0.001 179.995 -179.9978 -0.0038 -179.9975 0.0065 0.0009 -179.9951 -179.9993 -0.0085 0.0083 179.999 -0.0026 179.999 179.9934 -0.005 -0.0099 179.9951 179.9993 0.0044 0.0073 -179.9977 -179.9943 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13968 LenP2D= 44278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00582 0.00689 0.00786 0.00908 0.01088 0.01147 0.01879 0.01898 0.02007 0.02043 0.02051 0.02075 0.02090 0.02106 0.02118 0.02128 0.02140 0.02151 0.02244 0.02340 0.02406 0.02507 0.02947 0.03221 0.03487 0.03714 0.04199 0.04220 0.04405 0.04669 0.04676 0.04935 0.04999 0.05179 0.05268 0.05514 0.05554 0.05831 0.05843 0.06497 0.06681 0.06733 0.07066 0.07727 0.07766 0.07960 0.08000 0.08158 0.08509 0.08728 0.08920 0.09146 0.09583 0.09752 0.09974 0.10516 0.11469 0.14653 0.15399 0.15988 0.15997 0.16000 0.16000 0.16010 0.16846 0.17327 0.19144 0.21997 0.22508 0.22709 0.23931 0.24081 0.24194 0.24515 0.24865 0.24959 0.25012 0.25103 0.25700 0.26910 0.27239 0.27533 0.28568 0.28975 0.29072 0.29367 0.29628 0.31387 0.31856 0.33130 0.33488 0.33750 0.33811 0.33860 0.33877 0.33902 0.33927 0.33968 0.34122 0.34184 0.34204 0.34325 0.34350 0.34435 0.34654 0.35166 0.35187 0.35291 0.35437 0.35823 0.39312 0.41326 0.42208 0.43487 0.44325 0.45380 0.45824 0.45891 0.46556 0.47632 0.49766 0.53273 0.55098 0.89766 0.91672 RFO step: Lambda=-1.19564450D-07. 1 2 0.00079470 0.00000044 0.00000036 0.00000030 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 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 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 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-0.00024 -0.00025 -0.00050 -0.00043 -0.00044 -0.00050 -0.00042 -0.00043 0.00018 0.00028 0.00031 0.00016 0.00026 0.00029 0.00009 0.00019 0.00021 0.00038 0.00028 0.00026 0.00047 0.00037 0.00035 0.00039 0.00030 0.00027 0.00038 0.00009 0.00019 -0.00010 0.00040 0.00011 0.00043 0.00019 0.00027 0.00040 0.00016 0.00024 0.00035 0.00010 0.00018 -0.00004 0.00015 0.00001 -0.00009 0.00011 -0.00003 -0.00005 0.00015 0.00001 -0.00046 -0.00018 -0.00047 -0.00019 -0.00044 -0.00016 0.00043 0.00071 0.00031 0.00059 -0.00006 0.00010 -0.00030 -0.00014 0.00029 -0.00014 0.00052 0.00010 -0.00004 0.00014 -0.00016 0.00001 -0.00016 -0.00005 0.00001 0.00012 0.00019 0.00016 -0.00003 -0.00006 -0.00001 0.00011 -0.00012 0.00000 0.00003 -0.00011 0.00006 -0.00008 -0.00001 0.00013 -0.00013 0.00001 2.82326 2.66718 2.37565 2.38343 2.84393 2.84431 2.81086 2.62317 2.66292 1.92436 2.98431 2.92294 2.09007 2.98466 2.92155 2.08995 2.95163 2.95249 2.88612 2.08383 2.08852 2.09114 2.09039 2.08831 2.89808 2.08900 2.08924 2.91008 2.08709 2.08966 2.09024 2.91643 2.09187 2.09203 2.76000 2.75288 2.65090 2.71432 2.67984 2.05454 2.66602 2.66278 2.06643 2.66500 2.07031 2.69503 2.07031 2.07035 2.02668 1.90794 1.91376 1.91484 1.91545 2.18413 2.18360 1.92641 1.90234 1.85598 1.98649 1.90516 1.88246 1.92713 1.90176 1.85566 1.98601 1.90595 1.88233 1.89610 1.88051 1.94281 1.88097 1.94316 1.91812 1.90482 1.93306 1.94601 1.92175 1.89359 1.86402 1.90380 1.94504 1.93163 1.89817 1.92120 1.86355 1.93679 1.89448 1.92173 1.89777 1.92457 1.88740 1.93857 1.92063 1.89381 1.92072 1.89362 1.89557 1.85810 1.92014 1.86678 1.94229 1.95154 1.92235 1.93986 1.91918 1.92010 1.90963 1.90978 1.86371 2.18854 2.16532 1.92933 2.14040 1.94806 2.19472 2.20528 2.20700 1.87090 1.86475 2.33682 2.08161 1.90420 2.13550 2.24349 1.86948 2.27303 2.14067 2.06667 2.09142 2.12510 2.04293 2.12806 2.11220 2.11923 2.08652 2.07744 2.11526 2.08367 2.08425 2.73111 -1.44552 0.64223 -0.02019 3.12430 -1.07298 1.12077 -3.13726 1.02683 -3.06260 -1.03745 1.07599 -1.11725 3.14140 -1.02316 3.06679 1.04225 -1.04759 3.11837 1.07044 1.04802 -1.06921 -3.11713 0.00102 -3.14052 3.14143 -0.00011 -0.00084 3.13923 -3.14126 -0.00119 0.01383 -2.10462 2.10542 -2.13156 2.03317 -0.03997 2.04774 -0.07071 -2.14385 -1.01372 1.07074 3.13369 1.14478 -3.05394 -0.99099 -3.02183 -0.93736 1.12559 -0.01853 -2.11454 2.09766 2.12630 0.03029 -2.04069 -2.05293 2.13425 0.06327 1.00662 3.13797 -1.07340 -1.15203 0.97932 3.05113 3.01398 -1.13786 0.93396 1.01389 3.13920 -1.10975 -1.01936 1.10595 3.14018 -3.12359 -0.99828 1.03595 -1.01085 1.11380 -3.13338 1.02210 -3.13643 -1.10043 3.12684 -1.03169 1.00431 -2.11999 1.02211 2.12008 -1.02101 -0.00031 -3.14140 3.00491 0.91265 -1.24532 0.92241 -1.16985 2.95536 -1.14415 3.04677 0.88880 -2.96581 -0.91072 1.26378 1.18608 -3.04202 -0.86752 -0.88567 1.16941 -2.93927 3.14080 -0.00129 -1.01958 2.12151 1.01674 -2.12535 -3.12873 0.00912 0.01587 -3.12946 3.13869 0.00016 0.00024 -3.13828 -3.13921 0.00233 -0.00077 3.14077 0.00036 -3.13986 3.13941 -0.00080 3.13820 -0.00274 -0.00002 -3.14096 -3.13894 0.00209 0.00093 -3.14123 0.00067 -3.14071 3.14159 0.00022 -0.00027 3.14084 -3.14130 -0.00018 -0.00053 3.14154 3.14085 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000014 0.003530 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.873782e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 17 17 18 18 19 20 21 21 22 22 23 23 24 13 16 15 16 6 7 14 19 20 40 9 11 25 10 12 26 9 10 15 27 28 29 30 31 13 32 33 13 34 35 36 15 37 38 17 18 19 20 21 39 22 23 41 24 42 24 43 44 1.494 1.4114 1.2571 1.2612 1.505 1.5051 1.4874 1.3881 1.4092 1.0183 1.5792 1.5467 1.106 1.5794 1.546 1.106 1.562 1.5625 1.5273 1.1027 1.1052 1.1066 1.1062 1.1051 1.5335 1.1055 1.1056 1.5398 1.1044 1.1058 1.1062 1.5433 1.107 1.107 1.4605 1.4568 1.4028 1.4363 1.4182 1.0872 1.4108 1.4091 1.0935 1.4103 1.0956 1.4262 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 6 7 19 19 20 4 4 4 9 9 11 4 4 4 10 10 12 9 9 9 10 10 15 6 6 6 8 8 28 7 7 7 8 8 30 6 6 6 13 13 32 7 7 7 13 13 34 1 1 1 11 11 12 4 4 4 15 15 37 2 2 8 1 1 3 16 16 18 17 17 20 5 5 17 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 7 14 14 20 40 40 9 11 25 11 25 25 10 12 26 12 26 26 10 15 27 15 27 27 8 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 36 12 36 36 15 37 38 37 38 38 8 14 14 3 17 17 18 19 19 20 21 21 17 39 39 18 22 22 23 41 41 24 42 42 24 43 43 23 44 44 116.1059 109.3148 109.6499 109.7108 109.7477 125.1469 125.1053 110.3798 108.9998 106.3426 113.823 109.1509 107.8468 110.4147 108.9506 106.3386 113.7906 109.2064 107.8431 108.6278 107.7436 111.3165 107.7764 111.3445 109.8968 109.1374 110.7497 111.5035 110.1126 108.4969 106.7961 109.0855 111.4436 110.6644 108.7581 110.0788 106.7732 110.97 108.5382 110.1133 108.7463 110.2648 108.1335 111.0714 110.0439 108.5058 110.046 108.5007 108.6094 106.4551 110.0054 106.967 111.2899 111.8198 110.1406 111.1477 109.9622 110.0154 109.4103 109.4178 106.7853 125.3908 124.0651 110.544 122.6365 111.6088 125.7544 126.36 126.4444 107.1953 106.8427 133.8903 119.2669 109.1019 122.3565 128.5416 107.1123 130.2343 122.6533 118.4108 119.8304 121.7589 117.0494 121.9315 121.0191 121.4232 119.5471 119.0297 121.1964 119.3835 119.42 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 13 13 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 20 20 40 40 19 19 40 40 4 4 4 11 11 11 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 10 10 10 26 26 26 10 10 10 15 15 15 27 27 27 9 9 9 15 15 15 27 27 27 9 9 10 10 27 27 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 4 4 37 37 38 38 1 1 3 3 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 5 5 18 18 18 18 41 41 20 20 42 42 21 21 43 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 12 36 3 17 9 11 25 9 11 25 10 12 26 10 12 26 15 37 38 15 37 38 17 39 17 39 18 22 18 22 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 8 30 31 8 30 31 8 30 31 13 34 35 13 34 35 13 34 35 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 2 14 2 14 2 14 1 12 36 1 12 36 1 12 36 1 11 36 1 11 36 1 11 36 2 8 2 8 2 8 18 19 18 19 20 21 20 21 5 39 5 39 5 22 5 22 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 156.5428 -82.7642 36.8523 -1.1375 179.0352 -61.4895 64.2165 -179.7598 58.8175 -175.4765 -59.4528 61.6283 -64.0259 179.9811 -58.6414 175.7044 59.7114 -60.0218 178.6722 61.3296 60.0439 -61.2621 -178.6047 0.0904 -179.9292 179.9925 -0.0271 -0.0691 179.8545 -179.9713 -0.0477 0.8101 -120.5689 120.6548 -122.1243 116.4967 -2.2796 117.3465 -4.0325 -122.8088 -58.0655 61.3758 179.5653 65.6204 -174.9382 -56.7488 -173.1211 -53.6798 64.5097 -1.0304 -121.1285 120.2186 121.8425 1.7444 -116.9085 -117.6147 122.2871 3.6342 57.6933 179.8063 -61.487 -65.9778 56.1352 174.842 172.7169 -65.1701 53.5366 58.0815 179.8467 -63.6018 -58.4142 63.351 179.9025 -178.9733 -57.2082 59.3433 -57.9395 63.7998 -179.5443 58.5352 -179.7256 -63.0697 179.1323 -59.1285 57.5274 -121.4885 58.557 121.4609 -58.4936 -0.041 -179.9955 172.144 52.2799 -71.3674 52.8273 -67.0368 169.3159 -65.5749 174.561 50.9138 -169.9258 -52.1893 72.4083 67.9624 -174.3011 -49.7035 -50.7426 66.994 -168.4084 179.9808 -0.064 -58.3906 121.5646 58.2802 -121.7646 -179.2877 0.4817 0.8915 -179.3392 179.8367 0.0035 0.0309 -179.8022 -179.8795 0.1417 -0.074 179.9472 0.0224 -179.9083 179.8846 -0.0462 179.8151 -0.1539 -0.0019 -179.9708 -179.8586 0.1106 0.0547 -179.9761 0.0386 -179.9556 180.0069 0.0127 -0.0169 179.9636 -179.9864 -0.0059 -0.0296 179.9899 179.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.711706 2.619047 3.649964 0.000000 2.485417 5.580790 3.278951 2.483338 6.345140 2.934484 1.546021 3.708246 3.642741 2.618133 2.537259 0.000000 1.494018 5.968886 2.763271 2.933379 5.673148 2.538082 2.544233 3.794005 3.146622 3.154729 1.533545 1.539845 0.000000 5.688164 2.477034 6.762607 1.487426 9.736485 2.446014 2.447039 2.523616 2.921467 2.921708 3.805160 3.804843 4.333558 0.000000 6.203676 1.257132 6.860393 2.500124 10.375186 2.923350 2.924839 1.527258 2.495240 2.496183 4.366966 4.365928 4.726910 1.543316 0.000000 1.411384 8.285515 1.261240 5.318438 3.688773 4.973728 4.625226 5.976559 5.403880 5.076961 3.699875 3.196469 2.465731 6.733284 7.070402 0.000000 2.375602 9.678579 2.424179 6.537686 2.273581 6.174463 5.940119 7.400465 6.732729 6.514044 4.761681 4.441742 3.752535 7.996305 8.447572 1.460546 0.000000 3.776887 10.866321 3.064866 7.863506 2.289115 7.533414 7.123184 8.533994 7.960164 7.562669 6.161743 5.633787 5.054666 9.297105 9.659970 2.603501 1.456776 0.000000 2.819639 10.254290 3.717088 6.875695 1.388123 6.473008 6.532426 8.095481 7.266915 7.324260 4.964256 5.043753 4.313503 8.362243 9.001588 2.556404 1.402789 2.301799 0.000000 4.652208 11.999090 4.427341 8.806181 1.409188 8.450917 8.202439 9.713018 9.026843 8.789522 6.989537 6.676024 6.070231 10.276466 10.767849 3.742786 2.323322 1.436345 2.287917 0.000000 4.675160 11.220418 3.217581 8.515576 3.626310 8.234568 7.587781 8.848210 8.445732 7.797432 6.991020 6.186862 5.723062 9.877494 10.069462 3.309439 2.645351 1.418151 3.705211 2.462902 0.000000 6.038155 13.319772 5.555189 10.179069 2.558243 9.838639 9.511772 11.007069 10.359916 10.042224 8.386730 7.986968 7.428675 11.641912 12.098943 5.039422 3.678326 2.498062 3.669123 1.410839 2.891292 0.000000 6.031047 12.607777 4.613461 9.912066 4.177983 9.636733 8.967946 10.234186 9.840307 9.166525 8.369700 7.561144 7.125535 11.276013 11.465892 4.693876 3.852474 2.428636 4.657318 2.790817 1.409100 2.471111 0.000000 6.603005 13.579638 5.604890 10.659458 3.770013 10.353785 9.832720 11.221096 10.706045 10.188525 8.981630 8.353627 7.865359 12.079572 12.397378 5.401374 4.252020 2.827543 4.645247 2.406026 2.472842 1.410271 1.426165 0.000000 4.570968 4.268096 6.180135 2.103574 8.409270 1.106014 3.393198 3.272336 2.205250 3.937407 2.159669 3.910285 3.475513 2.634972 3.263991 5.831207 6.918477 8.320829 7.039082 9.129031 9.118417 10.530925 10.506861 11.141031 0.000000 4.623220 4.274448 5.192889 2.103597 8.406344 3.393090 1.105961 3.274659 3.936688 2.206097 3.911733 2.158971 3.481422 2.638335 3.269312 5.316802 6.556190 7.676806 7.129022 8.730670 8.102008 10.002302 9.440029 10.301235 4.190883 0.000000 6.038479 2.630634 6.076725 3.718652 10.130521 3.535367 3.535513 1.102701 2.215374 2.216186 4.605280 4.601945 4.594806 3.483432 2.166740 6.578274 8.020405 9.057274 8.816367 10.297648 9.237454 11.543460 10.590592 11.654497 4.178729 4.181948 0.000000 5.420514 3.487960 6.278678 3.281141 9.407178 2.225317 3.958313 2.201904 1.105199 3.507322 3.333415 4.707618 4.123057 3.334086 2.763060 6.334331 7.607261 8.844398 8.060414 9.863719 9.356547 11.197345 10.737340 11.575286 2.334767 4.874103 2.542926 0.000000 4.099395 4.431819 4.589122 3.290323 8.056381 2.235967 3.358907 2.181958 1.106586 2.780309 2.638310 3.664222 2.848267 3.926448 3.453585 4.778832 6.104414 7.245195 6.745948 8.353215 7.654714 9.643556 9.026306 9.923298 2.971338 4.422760 2.532037 1.775615 0.000000 4.142532 4.433639 3.773291 3.293269 8.061008 3.366427 2.235073 2.185543 2.785922 1.106194 3.677408 2.635979 2.860625 3.928329 3.456091 4.403331 5.861234 6.802184 6.810254 8.094520 6.925046 9.298549 8.278448 9.356827 4.429338 2.968340 2.535408 3.793060 2.569863 0.000000 5.473034 3.486224 5.274520 3.278570 9.412300 3.958391 2.224311 2.201851 3.506845 1.105098 4.713854 3.334388 4.133734 3.329885 2.761202 5.851962 7.273581 8.224266 8.149756 9.489277 8.334967 10.689564 9.659766 10.744013 4.871586 2.334152 2.545224 4.365420 3.788538 1.774956 0.000000 2.584896 6.152841 4.713021 2.719883 6.100122 2.168320 3.352292 4.555025 3.554362 4.404929 1.105454 2.823950 2.159498 4.065079 4.949737 3.988857 4.817842 6.269007 4.742697 6.920200 7.253858 8.331013 8.593220 9.064064 2.429937 4.128270 5.531232 4.181074 3.719999 4.551090 5.395259 0.000000 2.715475 6.138846 4.400905 3.449438 6.275843 2.188785 3.930765 4.209051 2.845725 4.374162 1.105595 3.496493 2.179127 4.622645 4.993217 3.871497 4.808657 6.167937 4.949122 6.935252 7.017456 8.308712 8.359544 8.926017 2.525788 4.956139 4.942411 3.315049 2.604612 4.239970 5.474530 1.790289 0.000000 2.803024 6.135721 2.774496 3.446926 6.274975 3.922971 2.186424 4.199107 4.359330 2.838335 3.492189 1.104450 2.181016 4.621545 4.989132 3.004843 4.250708 5.232148 5.083131 6.384066 5.576944 7.604477 6.916334 7.812916 4.950730 2.527967 4.931686 5.460172 4.215950 2.589700 3.313584 3.838000 4.331195 0.000000 2.641251 6.153541 3.880867 2.718998 6.097664 3.349195 2.167535 4.552643 4.399043 3.553657 2.821456 1.105795 2.162066 4.065698 4.949766 3.500711 4.483559 5.722475 4.827085 6.585347 6.440945 7.906257 7.766114 8.409011 4.127903 2.427940 5.528942 5.391048 4.539988 3.717755 4.180935 2.658479 3.837408 1.795009 0.000000 2.102427 5.893005 2.409199 3.469334 6.056425 2.904117 2.896114 3.501657 2.920857 2.916081 2.199170 2.183500 1.106153 4.686920 4.718535 2.554003 3.960721 5.092276 4.766558 6.252518 5.537726 7.544027 6.939346 7.818167 3.905980 3.895018 4.080874 3.894969 2.294761 2.292675 3.890228 3.090766 2.490991 2.459275 3.077664 0.000000 6.235599 2.806232 7.216919 2.135902 10.175219 3.415226 2.702530 3.269108 3.935056 3.312374 4.613772 4.096011 4.946081 1.106972 2.177780 7.218426 8.455317 9.715232 8.830515 10.691080 10.261981 12.032065 11.637399 12.447251 3.641703 2.414357 4.153340 4.408297 4.879220 4.387447 3.410651 4.742789 5.533794 4.788152 4.216408 5.362189 0.000000 6.218774 2.805749 7.539633 2.136628 10.175190 2.702703 3.416476 3.270594 3.314696 3.936357 4.095745 4.613500 4.944319 1.107042 2.177929 7.384628 8.576231 9.936964 8.798900 10.830417 10.617130 12.220994 12.018463 12.749661 2.411865 3.644303 4.154578 3.418317 4.389589 4.883249 4.404708 4.214819 4.786629 5.532702 4.743255 5.366023 1.777281 0.000000 2.676147 9.870461 4.220308 6.383071 2.173560 5.952382 6.261502 7.840861 6.913513 7.192569 4.436175 4.856205 4.090617 7.857825 8.617783 2.965659 2.247326 3.366203 1.087229 3.319994 4.749923 4.657816 5.742508 5.707200 6.386422 6.869210 8.640919 7.644058 6.514426 6.815253 8.074793 4.030893 4.425187 5.122615 4.507086 4.726160 8.348584 8.183315 0.000000 4.946474 12.341911 5.676639 8.879310 1.018321 8.478683 8.601979 10.221536 9.337914 9.456211 6.952323 7.107385 6.436426 10.362587 11.086709 4.623503 3.252588 3.272579 2.142745 2.161777 4.554240 2.916309 4.933178 4.279886 8.933221 9.128827 10.948778 10.074235 8.816661 8.944944 10.262779 6.588284 6.850560 7.116697 6.756905 6.897881 10.797203 10.726373 2.557651 0.000000 4.540951 10.518506 2.629816 8.061822 4.468289 7.815655 7.028015 8.144566 7.871832 7.065774 6.709000 5.736070 5.342797 9.350425 9.413443 3.130144 2.973777 2.179384 4.258298 3.456241 1.093508 3.984780 2.191660 3.471563 8.767723 7.542574 8.453844 8.801914 7.060276 6.138295 7.536884 7.107379 6.783413 5.028467 6.148366 5.002590 9.726655 10.152815 5.213088 5.448065 0.000000 6.812079 14.191079 6.559131 10.947041 2.904177 10.593574 10.361805 11.909201 11.198322 10.974593 9.105045 8.824858 8.252466 12.424587 12.956691 5.938599 4.516484 3.496078 4.214555 2.196758 3.986849 1.095564 3.467556 2.186669 11.219056 10.840210 12.483475 12.006613 10.509984 10.269660 11.647283 8.955656 8.998052 8.506678 8.654358 8.442126 12.813012 12.949564 5.077233 2.874688 5.080341 0.000000 6.830366 13.028257 5.141353 10.539641 5.272551 10.294602 9.501018 10.658359 10.372662 9.560919 9.109491 8.168235 7.798601 11.848768 11.932771 5.444346 4.788452 3.424599 5.700567 3.886145 2.169888 3.451225 1.095568 2.179592 11.212741 9.943484 10.925916 11.275063 9.527066 8.625916 9.967558 9.413628 9.112059 7.429587 8.458227 7.503651 12.187050 12.645356 6.779736 6.024025 2.525038 4.357395 0.000000 7.698593 14.636173 6.644296 11.744763 4.701828 11.446065 10.894081 12.272404 11.775965 11.224599 10.075613 9.421079 8.954965 13.159786 13.462460 6.489910 5.345845 3.922908 5.681202 3.405048 3.454856 2.169194 2.183874 1.095596 12.234837 11.339517 12.678764 12.640945 10.975873 10.375810 11.748760 10.154601 10.005947 8.847726 9.471109 8.886505 13.513012 13.839576 6.724995 5.072995 4.366007 2.512449 2.495972 0.000000 0.8861871 0.0885036 0.0842069 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13848 LenP2D= 43652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.36677086771 -1069.33215663858 0.034614229133 -1069.64218721842 -0.310030579843 -1069.68615747348 -0.043970255065 -1069.79336610786 -0.107208634380 -1069.79765811700 -0.004292009135 -1069.79893561568 -0.001277498681 -1069.79907688326 -0.000141267578 -1069.79909572534 -0.000018842085 -1069.79905707834 0.000038647000 -1069.79905669049 0.000000387852 -1069.79905773424 -0.000001043752 -1069.79905795566 -0.000000221419 -1069.79905799184 -0.000000036181 -1069.79905799539 -0.000000003541 -1069.79905799557 -0.000000000186 -1069.79905799564 -0.000000000069 -1069.79905799563 0.000000000010 -1069.79905800 18 1.066361413658e+03 -6.518634303159e+03 2.370641155315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44886127e+00 1.63376296e+00 7.55771043e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005978714 0.028353320 0.000603414 -0.048056191 -0.014012590 0.003512249 -0.014507739 -0.054008470 0.009082834 0.001527886 0.007965933 -0.013291902 0.017083593 0.029492182 -0.002887885 0.009760918 0.005463833 0.000247679 0.010673638 0.004780767 -0.003708674 0.000322152 0.003296900 -0.006638515 -0.003358399 0.004484220 0.010611882 0.000961526 -0.011424008 0.002091520 0.006526770 0.007061257 -0.002898006 -0.009824096 -0.007758017 -0.010866287 -0.033625194 -0.010360913 -0.001669655 0.013229429 0.000593539 0.006365703 0.012673442 0.001020975 0.004520997 0.057428479 0.032739401 -0.004608817 -0.084075407 -0.032443243 0.007121828 0.015765253 -0.032988602 0.000957884 0.009739238 0.042691582 -0.003195662 0.029737630 0.005065883 -0.002302027 -0.004527623 -0.010744728 0.000938806 0.005771009 0.004802543 -0.000662039 -0.014032373 -0.012511638 0.001699867 0.017955193 0.010813111 -0.001851295 -0.003394302 0.003211153 -0.004426864 -0.002679272 0.001038188 -0.005690071 -0.003543751 -0.002498640 0.002979286 -0.003256445 0.001603287 0.005457843 0.004826451 -0.001201026 0.004797103 0.005016109 -0.001608324 0.004151648 -0.001229046 -0.006235675 0.001096130 0.000506793 0.000007389 -0.006488723 -0.001107761 0.001947027 0.006899016 0.004014762 -0.003120601 0.005274460 -0.000859723 0.006378196 -0.003691151 -0.000321708 -0.006769252 0.005990323 -0.001432954 -0.001965125 -0.006683323 -0.003784703 0.005704541 -0.002461836 -0.006584574 -0.001737414 0.000505393 0.003758637 0.005763636 -0.000635154 -0.006040086 -0.001353949 0.000509379 0.005770523 0.005013971 -0.000683130 0.001233096 -0.005630836 0.000268662 0.005980109 -0.000919787 -0.000342888 0.084075407 0.014893513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.83151172181 -1069.83155168261 -0.000039960799 -1069.83155137881 0.000000303799 -1069.83155194701 -0.000000568196 -1069.83155208416 -0.000000137155 -1069.83155209821 -0.000000014041 -1069.83155209924 -0.000000001036 -1069.83155209926 -0.000000000016 -1069.83155209927 -0.000000000015 -1069.83155210 9 1.064614733309e+03 -6.439762338595e+03 2.332327585148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 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 -18.794180 -18.757258 -18.749173 -14.065443 -13.998712 -10.022191 -9.985735 -9.957053 -9.955883 -9.950321 -9.938859 -9.936902 -9.930454 -9.917702 -9.916999 -9.915850 -9.915502 -9.908975 -9.907879 -9.905580 -9.903378 -9.903056 -9.900767 -9.896154 -0.993347 -0.951666 -0.918024 -0.916996 -0.867596 -0.772302 -0.744336 -0.729890 -0.727919 -0.712743 -0.678079 -0.670880 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263273 -0.165515 -0.247275 -0.031225 -0.377939 -0.120974 -0.154949 -0.236117 -0.516179 -0.521806 -0.548657 -0.534504 0.040598 -0.551507 0.098720 0.205170 0.092821 0.188671 -0.354333 0.215101 -0.397787 -0.376222 -0.246225 -0.215556 0.246367 0.244914 0.279691 0.234047 0.242256 0.257077 0.234944 0.236079 0.217005 0.277750 0.231910 0.232177 0.263195 0.262217 0.279718 0.309949 0.277156 0.232224 0.231012 0.229276 0.00000 -10.02219 -9.98574 -9.95705 -9.95588 -9.95032 -9.93886 -9.93690 -9.93045 -9.91770 -9.91700 -9.91585 -9.91550 -9.90898 -9.90788 -9.90558 -9.90338 -9.90306 -9.90077 -9.89615 -0.99335 -0.95167 -0.91802 -0.91700 -0.86760 -0.77230 -0.74434 -0.72989 -0.72792 -0.71274 -0.67808 -0.67088 -0.65652 -0.62050 -0.60625 -0.57634 -0.57272 -0.55771 -0.55384 -0.54074 -0.50725 -0.50210 -0.49313 -0.46318 -0.45235 -0.44752 -0.44097 -0.43574 -0.42766 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0.51378 0.24093 0.51503 0.25039 0.51023 0.26118 0.51282 0.26977 0.51170 0.24577 0.50995 0.26552 0.51545 0.24674 0.50802 0.23421 0.50814 0.23498 0.50947 0.20618 0.49215 0.19342 0.51076 0.20990 0.51458 0.25489 0.51566 0.25894 0.51575 0.25954 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.307595 -0.185678 -0.272498 -0.033611 -0.403248 -0.117003 -0.127385 -0.227352 -0.503993 -0.510630 -0.526033 -0.502549 0.047904 -0.540240 0.120167 0.183535 0.112210 0.170585 -0.334263 0.238585 -0.387655 -0.355849 -0.239904 -0.212523 0.239031 0.238651 0.266287 0.233976 0.232932 0.245292 0.234585 0.228591 0.217407 0.242525 0.224525 0.237814 0.257771 0.256884 0.284354 0.314420 0.279339 0.230530 0.225397 0.224714 0.00000 1.71482517e+00 1.56586156e+00 -3.58837897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3587 3.9800 -0.9121 5.9725 -150.7516 -128.2560 -140.7854 6.0899 -3.2778 -0.5312 -10.8206 11.6750 -0.8544 6.0899 -3.2778 -0.5312 504.1626 24.8992 -6.3619 58.7794 115.2598 -44.0543 -22.3402 -2.7477 -7.6000 -35.9169 -16051.1344 -1123.6513 -584.9539 -274.6363 70.0776 84.4745 38.0253 -36.6288 91.5665 -2330.4634 -2586.8998 -305.4933 -45.7697 -37.6199 36.4795 0 -1069.8315521 6.506E-9 2.4E-5 -8.0448558,8.680069,-0.6352132,4.5276599,-2.4369819,-0.3949522 C01 [X(C19H20N2O3)] 1.7148252 1.5658616 -0.3588379 @ -0.000038831 -0.000042390 0.000035314 -0.000019968 0.000015118 0.000012168 0.000010768 -0.000035799 0.000040379 -0.000005172 -0.000004120 0.000019358 0.000039851 -0.000047596 -0.000052931 -0.000019350 0.000026417 -0.000031958 0.000053779 0.000023472 0.000007308 0.000052929 0.000045108 -0.000015118 -0.000014622 -0.000000150 0.000021488 -0.000048428 -0.000033897 0.000020855 -0.000012591 0.000029129 0.000011829 -0.000049407 -0.000066552 -0.000035266 0.000067123 0.000025563 -0.000008106 -0.000020258 -0.000009620 0.000015011 0.000020599 -0.000038543 -0.000026696 0.000052304 0.000057766 -0.000020729 -0.000023516 -0.000022463 -0.000027022 -0.000010979 -0.000047186 0.000029238 0.000005717 0.000023339 0.000025423 0.000025366 0.000045235 0.000001800 0.000003205 0.000026950 0.000005584 -0.000030423 -0.000018244 -0.000003497 -0.000007781 0.000008090 0.000015775 0.000005837 0.000007282 0.000010224 -0.000010673 -0.000001100 -0.000024872 -0.000021508 0.000000796 0.000013146 0.000007822 -0.000002358 0.000016557 -0.000005208 0.000003977 -0.000006927 0.000007236 0.000016449 -0.000011555 -0.000003378 0.000003366 0.000012123 -0.000002298 0.000000992 0.000032733 0.000018396 -0.000022437 -0.000028400 -0.000014970 0.000003757 -0.000019593 -0.000011980 0.000002506 0.000004783 0.000004772 -0.000013173 -0.000002615 0.000005205 0.000029076 -0.000013424 0.000003217 -0.000009231 -0.000000675 -0.000001733 0.000004543 -0.000019310 0.000010008 -0.000009620 -0.000020474 -0.000009314 0.000011369 -0.000013282 -0.000000641 0.000005988 0.000013644 -0.000003311 -0.000000165 -0.000006551 0.000001612 0.000008988 0.000017751 -0.000009408 -0.000000637 0.000006511 304.21489999999983 AuxInfo=1/0/N:23,24,21,22,9,10,11,12,19,14,8,6,7,13,18,17,20,15,16,5,4,2,3,1/E:(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s6s8;s7s8;s6;s7;s1s11s12;s4;s2s8s14;s1s3;s16;s17;s5s17;s5s18;s18;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s19;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000060654 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,21,22,9,10,11,12,19,14,8,6,7,13,18,17,20,15,16,5,4,2,3,1/E:(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s6s8;s7s8;s6;s7;s1s11s12;s4;s2s8s14;s1s3;s16;s17;s5s17;s5s18;s18;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s19;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24520.inp" -scrdir="/scratch/" chk=000060654-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 000060654 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000570 0.000105 0.092667 0.026049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.539732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.9884775916 280 656 280 86 86 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:23,24,21,22,9,10,11,12,19,14,8,6,7,13,18,17,20,15,16,5,4,2,3,1/E:(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s6s8;s7s8;s6;s7;s1s11s12;s4;s2s8s14;s1s3;s16;s17;s5s17;s5s18;s18;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s19;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.451395 0.000000 2.345797 8.008159 0.000000 4.224603 3.694540 5.471845 0.000000 4.181556 11.626823 4.689846 8.249219 0.000000 3.813191 4.097110 5.199282 1.504997 7.859149 0.000000 3.851703 4.098892 4.523749 1.505130 7.859330 2.455383 0.000000 5.280242 2.477255 5.634369 2.616248 9.442388 2.559468 2.559214 0.000000 4.531416 3.509463 5.306012 2.532631 8.624519 1.579202 2.952683 1.561955 0.000000 4.567747 3.510199 4.625553 2.533425 8.627284 2.955034 1.579384 1.562473 2.537738 0.000000 2.425253 5.581312 4.190567 2.484565 6.345019 1.546721 2.937891 3.711706 2.619047 3.649964 0.000000 2.485417 5.580790 3.278951 2.483338 6.345140 2.934484 1.546021 3.708246 3.642741 2.618133 2.537259 0.000000 1.494018 5.968885 2.763271 2.933379 5.673148 2.538082 2.544233 3.794005 3.146622 3.154729 1.533545 1.539845 0.000000 5.688164 2.477033 6.762607 1.487426 9.736485 2.446015 2.447040 2.523616 2.921467 2.921708 3.805160 3.804843 4.333559 0.000000 6.203676 1.257131 6.860393 2.500124 10.375187 2.923350 2.924839 1.527257 2.495240 2.496183 4.366966 4.365928 4.726910 1.543316 0.000000 1.411383 8.285515 1.261240 5.318437 3.688773 4.973728 4.625226 5.976559 5.403881 5.076961 3.699875 3.196469 2.465731 6.733284 7.070402 0.000000 2.375602 9.678579 2.424179 6.537686 2.273580 6.174463 5.940120 7.400465 6.732729 6.514044 4.761682 4.441742 3.752535 7.996306 8.447572 1.460546 0.000000 3.776887 10.866321 3.064865 7.863506 2.289115 7.533414 7.123184 8.533995 7.960165 7.562669 6.161744 5.633787 5.054667 9.297105 9.659971 2.603502 1.456776 0.000000 2.819639 10.254289 3.717088 6.875695 1.388123 6.473008 6.532426 8.095481 7.266915 7.324260 4.964256 5.043752 4.313503 8.362243 9.001588 2.556404 1.402788 2.301799 0.000000 4.652208 11.999090 4.427341 8.806181 1.409188 8.450917 8.202439 9.713019 9.026843 8.789521 6.989538 6.676024 6.070231 10.276467 10.767849 3.742786 2.323321 1.436344 2.287917 0.000000 4.675160 11.220418 3.217581 8.515575 3.626310 8.234568 7.587781 8.848210 8.445732 7.797432 6.991021 6.186862 5.723062 9.877494 10.069462 3.309439 2.645351 1.418152 3.705211 2.462902 0.000000 6.038155 13.319771 5.555189 10.179068 2.558243 9.838639 9.511773 11.007069 10.359917 10.042224 8.386730 7.986967 7.428675 11.641912 12.098943 5.039421 3.678326 2.498061 3.669123 1.410838 2.891292 0.000000 6.031047 12.607778 4.613462 9.912066 4.177983 9.636734 8.967947 10.234187 9.840308 9.166525 8.369701 7.561144 7.125536 11.276014 11.465893 4.693876 3.852474 2.428637 4.657318 2.790817 1.409101 2.471111 0.000000 6.603005 13.579638 5.604890 10.659458 3.770013 10.353785 9.832720 11.221096 10.706045 10.188524 8.981630 8.353627 7.865359 12.079573 12.397378 5.401374 4.252020 2.827543 4.645247 2.406026 2.472843 1.410271 1.426165 0.000000 4.570969 4.268095 6.180135 2.103574 8.409270 1.106014 3.393199 3.272336 2.205250 3.937407 2.159669 3.910285 3.475513 2.634972 3.263991 5.831208 6.918478 8.320830 7.039082 9.129032 9.118417 10.530925 10.506862 11.141032 0.000000 4.623220 4.274448 5.192889 2.103598 8.406344 3.393090 1.105961 3.274660 3.936689 2.206097 3.911734 2.158971 3.481422 2.638336 3.269313 5.316802 6.556190 7.676806 7.129022 8.730669 8.102008 10.002301 9.440029 10.301234 4.190884 0.000000 6.038479 2.630633 6.076725 3.718651 10.130521 3.535366 3.535514 1.102701 2.215373 2.216186 4.605279 4.601945 4.594806 3.483432 2.166739 6.578274 8.020406 9.057274 8.816367 10.297648 9.237454 11.543460 10.590593 11.654498 4.178728 4.181949 0.000000 5.420514 3.487960 6.278678 3.281140 9.407178 2.225317 3.958313 2.201904 1.105199 3.507322 3.333414 4.707618 4.123057 3.334086 2.763060 6.334331 7.607262 8.844399 8.060414 9.863719 9.356547 11.197346 10.737340 11.575287 2.334767 4.874103 2.542926 0.000000 4.099395 4.431819 4.589122 3.290323 8.056381 2.235967 3.358907 2.181958 1.106587 2.780309 2.638309 3.664222 2.848266 3.926448 3.453585 4.778832 6.104415 7.245195 6.745948 8.353215 7.654714 9.643556 9.026307 9.923298 2.971339 4.422761 2.532038 1.775616 0.000000 4.142532 4.433639 3.773291 3.293268 8.061008 3.366427 2.235073 2.185543 2.785922 1.106194 3.677408 2.635979 2.860625 3.928329 3.456091 4.403331 5.861234 6.802184 6.810253 8.094520 6.925046 9.298549 8.278448 9.356827 4.429338 2.968340 2.535409 3.793060 2.569863 0.000000 5.473034 3.486223 5.274520 3.278570 9.412301 3.958391 2.224311 2.201851 3.506845 1.105098 4.713854 3.334388 4.133734 3.329886 2.761201 5.851962 7.273582 8.224266 8.149756 9.489277 8.334967 10.689564 9.659767 10.744013 4.871586 2.334152 2.545224 4.365420 3.788538 1.774956 0.000000 2.584897 6.152840 4.713021 2.719882 6.100122 2.168320 3.352292 4.555025 3.554362 4.404928 1.105454 2.823949 2.159498 4.065079 4.949737 3.988857 4.817842 6.269008 4.742697 6.920200 7.253858 8.331013 8.593220 9.064064 2.429937 4.128270 5.531232 4.181074 3.719999 4.551089 5.395258 0.000000 2.715476 6.138845 4.400905 3.449438 6.275843 2.188785 3.930765 4.209050 2.845725 4.374162 1.105595 3.496492 2.179126 4.622645 4.993217 3.871497 4.808657 6.167938 4.949123 6.935252 7.017456 8.308713 8.359545 8.926017 2.525788 4.956139 4.942411 3.315049 2.604611 4.239969 5.474529 1.790290 0.000000 2.803024 6.135721 2.774495 3.446926 6.274974 3.922972 2.186424 4.199107 4.359330 2.838336 3.492190 1.104451 2.181017 4.621546 4.989132 3.004843 4.250708 5.232147 5.083131 6.384066 5.576944 7.604477 6.916334 7.812916 4.950731 2.527967 4.931686 5.460172 4.215950 2.589701 3.313584 3.838000 4.331195 0.000000 2.641251 6.153540 3.880867 2.718998 6.097664 3.349196 2.167536 4.552643 4.399044 3.553658 2.821456 1.105796 2.162067 4.065698 4.949767 3.500711 4.483559 5.722475 4.827084 6.585347 6.440945 7.906257 7.766115 8.409011 4.127904 2.427940 5.528942 5.391048 4.539989 3.717755 4.180936 2.658479 3.837408 1.795010 0.000000 2.102427 5.893005 2.409199 3.469334 6.056425 2.904118 2.896115 3.501657 2.920858 2.916081 2.199170 2.183500 1.106153 4.686921 4.718535 2.554003 3.960721 5.092276 4.766558 6.252518 5.537726 7.544027 6.939346 7.818167 3.905980 3.895019 4.080875 3.894970 2.294761 2.292675 3.890228 3.090766 2.490991 2.459276 3.077664 0.000000 6.235599 2.806231 7.216920 2.135903 10.175219 3.415226 2.702530 3.269107 3.935055 3.312375 4.613772 4.096012 4.946082 1.106972 2.177779 7.218426 8.455318 9.715232 8.830515 10.691080 10.261981 12.032065 11.637400 12.447252 3.641703 2.414358 4.153340 4.408297 4.879221 4.387447 3.410651 4.742789 5.533794 4.788153 4.216408 5.362189 0.000000 6.218774 2.805749 7.539632 2.136628 10.175190 2.702703 3.416476 3.270593 3.314695 3.936357 4.095745 4.613500 4.944319 1.107042 2.177929 7.384628 8.576231 9.936963 8.798900 10.830417 10.617129 12.220994 12.018463 12.749660 2.411864 3.644303 4.154577 3.418316 4.389589 4.883248 4.404708 4.214819 4.786629 5.532702 4.743255 5.366022 1.777280 0.000000 2.676146 9.870460 4.220307 6.383070 2.173560 5.952382 6.261502 7.840861 6.913513 7.192568 4.436175 4.856204 4.090616 7.857825 8.617783 2.965658 2.247326 3.366203 1.087229 3.319994 4.749923 4.657816 5.742509 5.707200 6.386422 6.869210 8.640918 7.644058 6.514425 6.815252 8.074792 4.030893 4.425187 5.122615 4.507086 4.726159 8.348584 8.183315 0.000000 4.946474 12.341911 5.676639 8.879311 1.018321 8.478684 8.601980 10.221536 9.337915 9.456212 6.952323 7.107385 6.436426 10.362587 11.086710 4.623503 3.252588 3.272579 2.142745 2.161777 4.554240 2.916309 4.933178 4.279886 8.933221 9.128827 10.948778 10.074235 8.816661 8.944944 10.262779 6.588284 6.850561 7.116697 6.756905 6.897881 10.797204 10.726373 2.557651 0.000000 4.540951 10.518506 2.629816 8.061822 4.468288 7.815655 7.028015 8.144567 7.871833 7.065774 6.709000 5.736070 5.342797 9.350425 9.413444 3.130144 2.973777 2.179384 4.258298 3.456241 1.093508 3.984779 2.191661 3.471563 8.767723 7.542574 8.453845 8.801915 7.060276 6.138295 7.536884 7.107379 6.783413 5.028466 6.148367 5.002590 9.726656 10.152815 5.213088 5.448065 0.000000 6.812079 14.191079 6.559131 10.947040 2.904176 10.593574 10.361805 11.909201 11.198322 10.974593 9.105045 8.824857 8.252466 12.424587 12.956691 5.938599 4.516484 3.496077 4.214555 2.196758 3.986849 1.095564 3.467555 2.186669 11.219056 10.840209 12.483474 12.006613 10.509984 10.269660 11.647283 8.955655 8.998052 8.506677 8.654358 8.442126 12.813012 12.949564 5.077233 2.874687 5.080341 0.000000 6.830366 13.028257 5.141353 10.539642 5.272551 10.294603 9.501018 10.658359 10.372662 9.560919 9.109491 8.168235 7.798602 11.848769 11.932771 5.444346 4.788453 3.424599 5.700568 3.886145 2.169889 3.451225 1.095568 2.179592 11.212742 9.943484 10.925916 11.275064 9.527066 8.625916 9.967558 9.413628 9.112060 7.429587 8.458228 7.503651 12.187050 12.645356 6.779736 6.024025 2.525039 4.357395 0.000000 7.698593 14.636173 6.644297 11.744763 4.701828 11.446066 10.894081 12.272405 11.775966 11.224599 10.075614 9.421079 8.954965 13.159787 13.462460 6.489910 5.345845 3.922908 5.681202 3.405048 3.454857 2.169194 2.183874 1.095597 12.234838 11.339517 12.678764 12.640946 10.975874 10.375810 11.748761 10.154602 10.005948 8.847726 9.471109 8.886504 13.513012 13.839576 6.724995 5.072995 4.366008 2.512449 2.495972 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,21,22,9,10,11,12,19,14,8,6,7,13,18,17,20,15,16,5,4,2,3,1/E:(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;;s6s8;s7s8;s6;s7;s1s11s12;s4;s2s8s14;s1s3;s16;s17;s5s17;s5s18;s18;s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s19;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8861871 0.0885036 0.0842069 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= 17020 NPrTT= 87300 LenC2= 13848 LenP2D= 43652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.42358512920 -1069.54278637125 -0.119201242046 -1069.60978587453 -0.066999503280 -1069.05657693089 0.553208943638 -1069.78973005679 -0.733153125898 -1069.82272370834 -0.032993651546 -1069.83086722315 -0.008143514816 -1069.83146361138 -0.000596388228 -1069.83149426437 -0.000030652989 -1069.83150115116 -0.000006886794 -1069.83158895584 -0.000087804678 -1069.83158918146 -0.000000225616 -1069.83158923522 -0.000000053762 -1069.83158950543 -0.000000270212 -1069.83158952350 -0.000000018073 -1069.83158952438 -0.000000000881 -1069.83158952454 -0.000000000158 -1069.83158952457 -0.000000000030 -1069.83158952462 -0.000000000051 -1069.83158952 19 1.064614540225e+03 -6.439761757614e+03 2.332327150273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944450. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.96D+02 1.08D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.00D+02 2.84D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.81D-01 7.66D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.95D-04 1.60D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 7.84D-08 2.11D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.04D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.39D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 632 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.746 -7.409 211.519 2.875 2.625 134.904 500.083 0.701 470.255 8.341 15.269 225.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4791.500S Sun Jun 4 14:54:06 2017 -18.79418 -18.75726 -18.74917 -14.06544 -13.99871 -10.02219 -9.98575 -9.95705 -9.95588 -9.95033 -9.93887 -9.93688 -9.93046 -9.91771 -9.91701 -9.91586 -9.91552 -9.90899 -9.90789 -9.90558 -9.90339 -9.90307 -9.90077 -9.89614 -0.99335 -0.95167 -0.91802 -0.91700 -0.86759 -0.77231 -0.74433 -0.72990 -0.72792 -0.71275 -0.67808 -0.67088 -0.65653 -0.62050 -0.60625 -0.57635 -0.57272 -0.55771 -0.55384 -0.54074 -0.50725 -0.50210 -0.49313 -0.46318 -0.45235 -0.44752 -0.44097 -0.43575 -0.42767 -0.41859 -0.40618 -0.39871 -0.39521 -0.39197 -0.38766 -0.38625 -0.37690 -0.37278 -0.36989 -0.36255 -0.35723 -0.35630 -0.35112 -0.34558 -0.33685 -0.32084 -0.31440 -0.31162 -0.30718 -0.30541 -0.30417 -0.29777 -0.28847 -0.28127 -0.27348 -0.25495 -0.24339 -0.22124 -0.21442 -0.21324 -0.19714 -0.16716 -0.07260 -0.06613 -0.03998 -0.01945 0.03642 0.03976 0.05410 0.06750 0.08213 0.08687 0.09959 0.10372 0.10679 0.10924 0.11217 0.11412 0.12050 0.12134 0.12374 0.12971 0.13595 0.13844 0.14331 0.14638 0.15200 0.15287 0.16113 0.16305 0.16627 0.17310 0.17410 0.18150 0.18767 0.19112 0.19748 0.20644 0.20752 0.21109 0.21481 0.21880 0.22268 0.22532 0.23491 0.24666 0.25005 0.25548 0.26172 0.26835 0.27499 0.27886 0.28438 0.28982 0.30044 0.30407 0.31606 0.31800 0.32167 0.32300 0.32883 0.34074 0.34299 0.34417 0.34607 0.35047 0.35587 0.35715 0.36172 0.36555 0.36830 0.37682 0.38100 0.38245 0.39425 0.39848 0.40836 0.41331 0.41597 0.42282 0.42596 0.43114 0.43414 0.43539 0.43810 0.45106 0.45531 0.46502 0.47176 0.47979 0.48682 0.49295 0.50099 0.51031 0.51621 0.52038 0.52507 0.54220 0.54902 0.55256 0.56820 0.57660 0.58047 0.58314 0.60440 0.60931 0.62094 0.62846 0.66718 0.66916 0.68303 0.69443 0.71353 0.71809 0.73851 0.75081 0.77083 0.78524 0.80346 0.80999 0.81348 0.85053 0.86278 0.86637 0.87088 0.88328 0.89774 0.90977 0.92174 0.93230 0.93666 0.94193 0.95889 0.97153 0.97827 0.98839 0.99623 1.00722 1.01156 1.01856 1.03118 1.04291 1.06452 1.08091 1.09322 1.09918 1.11786 1.13324 1.13818 1.14838 1.16523 1.19496 1.19915 1.21256 1.21872 1.23351 1.23529 1.25212 1.26222 1.31575 1.32333 1.34304 1.38151 1.40704 1.43348 1.44428 1.46485 1.52180 1.67305 1.72133 1.73575 1.82162 22.27788 22.40608 22.48053 22.51149 22.56118 22.57316 22.57812 22.58205 22.59037 22.60562 22.63715 22.65176 22.66182 22.67331 22.67728 22.67947 22.69969 22.74505 22.79253 31.47511 31.58057 41.53687 41.55230 41.57549 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.307543 -0.185655 -0.272479 -0.033499 -0.403343 -0.117314 -0.127174 -0.227505 -0.503682 -0.510612 -0.526435 -0.502560 0.048278 -0.540466 0.120171 0.183531 0.112201 0.170170 -0.334246 0.238737 -0.387476 -0.355900 -0.239864 -0.212511 0.239074 0.238659 0.266307 0.233927 0.232883 0.245266 0.234577 0.228632 0.217488 0.242510 0.224467 0.237748 0.257826 0.256971 0.284345 0.314429 0.279370 0.230563 0.225404 0.224730 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.307543 -0.185655 -0.272479 -0.033499 -0.088914 0.121760 0.111484 0.038802 -0.036872 -0.030768 -0.080316 -0.035583 0.286026 -0.025669 0.120171 0.183531 0.112201 0.170170 -0.049901 0.238737 -0.108106 -0.125337 -0.014461 0.012218 0.00000 -1.72026570e+00 -1.60055085e+00 -1.13181592e-02 3.23745621e+02 -7.40882758e+00 2.11519085e+02 2.87541392e+00 2.62458302e+00 1.34904046e+02 -0.0007 -0.0005 -0.0002 6.0055 7.4989 20.0219 27.9841 34.9987 37.6010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9307 33.4281 37.0965 68.5595 83.5240 98.5445 128.6670 155.7769 187.2551 192.5915 224.2280 272.3509 291.2994 307.8949 314.8811 347.3046 363.3364 374.9309 398.0709 426.2938 430.5804 446.6858 482.0818 494.8080 516.9494 567.1627 568.9869 571.4091 574.4793 588.8621 594.1249 612.6010 628.4338 684.4763 709.4817 714.0149 729.0360 758.8735 759.5247 767.8508 776.2600 791.5202 799.0809 850.9021 855.5903 865.7106 868.2463 870.0953 898.5886 904.7208 926.9022 944.0435 946.8915 948.7306 987.7654 993.7474 1012.0308 1012.8738 1032.0307 1039.5400 1073.1256 1079.5744 1084.4178 1091.4386 1113.5344 1121.6754 1125.1739 1129.1560 1148.7184 1164.5611 1165.3240 1169.3887 1202.6679 1229.0535 1243.9846 1246.8830 1251.3853 1259.9749 1269.4974 1279.0092 1287.1616 1294.0777 1294.5830 1310.4598 1314.8672 1324.8875 1327.1660 1331.4822 1348.2706 1358.3095 1361.6658 1371.8022 1394.4052 1418.7684 1425.5915 1451.9305 1454.9153 1466.5680 1472.1170 1485.1151 1486.2204 1522.7507 1590.0460 1622.1476 1636.5661 1649.1475 2986.5315 2992.2601 2993.5520 2999.0415 3001.1660 3012.7155 3015.0911 3017.7543 3047.3888 3053.5004 3056.4362 3066.6381 3068.5460 3076.3147 3129.0120 3141.1610 3159.4759 3177.3329 3246.4248 3601.6060 6.7436 4.0962 5.9873 7.5067 6.3930 6.5220 5.4448 6.1111 2.6828 5.6235 4.0504 3.8725 3.8585 2.0627 4.2359 2.9502 3.5379 2.9525 6.9182 2.9306 4.9849 2.1830 4.6529 4.7444 6.6359 1.8342 2.1348 6.8955 3.1475 5.4842 3.8240 2.0614 6.6478 3.9170 4.3167 4.8110 3.2110 1.3956 5.9750 5.2499 3.8718 3.0041 3.0678 1.4659 1.5842 1.4424 4.9606 3.2598 1.8452 2.7840 3.1584 1.9711 1.3705 2.9697 1.3053 7.9290 2.0682 2.0348 2.6491 2.2967 2.0970 2.0710 2.8546 1.9542 2.6191 1.6705 1.5085 1.8696 1.7834 1.4186 1.2461 1.1824 1.4236 1.8149 1.6742 1.6905 2.5132 1.4051 1.2665 1.4338 1.5946 1.9568 1.5733 1.3322 1.4077 1.3111 1.3680 1.3383 1.6621 1.9180 1.4962 1.5016 5.3814 1.0824 2.4856 1.0884 3.8821 1.0957 1.0774 1.1364 2.7533 5.7876 6.4461 11.0299 7.2009 10.5939 1.0598 1.0620 1.0617 1.0689 1.0727 1.0772 1.0830 1.0757 1.1020 1.1024 1.1020 1.0881 1.1029 1.1034 1.0857 1.0910 1.0968 1.0975 1.0990 1.0811 0.0031 0.0027 0.0049 0.0208 0.0263 0.0373 0.0531 0.0874 0.0554 0.1229 0.1200 0.1692 0.1929 0.1152 0.2475 0.2097 0.2752 0.2445 0.6459 0.3138 0.5445 0.2566 0.6371 0.6844 1.0448 0.3476 0.4072 1.3265 0.6120 1.1204 0.7953 0.4558 1.5468 1.0812 1.2802 1.4451 1.0055 0.4735 2.0308 1.8237 1.3746 1.1089 1.1541 0.6254 0.6833 0.6369 2.2033 1.4541 0.8779 1.3426 1.5988 1.0350 0.7240 1.5749 0.7504 4.6134 1.2481 1.2299 1.6624 1.4623 1.4228 1.4221 1.9778 1.3716 1.9134 1.2383 1.1252 1.4044 1.3865 1.1336 0.9970 0.9527 1.2132 1.6153 1.5265 1.5485 2.3188 1.3143 1.2026 1.3820 1.5566 1.9307 1.5535 1.3480 1.4339 1.3559 1.4197 1.3979 1.7801 2.0849 1.6344 1.6649 6.1648 1.2837 2.9763 1.3518 4.8416 1.3885 1.3757 1.4767 3.5831 7.9069 9.6022 17.1002 11.3633 16.9756 5.5695 5.6026 5.6058 5.6646 5.6925 5.7603 5.8009 5.7719 6.0298 6.0557 6.0657 6.0289 6.1188 6.1524 6.2631 6.3422 6.4506 6.5282 6.8241 8.2621 0.5349 0.8521 0.4575 5.5114 3.4313 0.7296 0.1565 0.4490 1.4343 4.6402 10.1858 1.0712 6.5347 0.1525 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