Gaussian 09 GINC-KIMIK2063 CBGUSER 000039298 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7064.inp" -scrdir="/scratch/" chk=000039298.chk nprocshared=4 mem=3GB #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 000039298 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 15 16 11 6 10 11 8 12 13 9 11 14 26 7 27 28 8 29 30 31 32 10 17 18 15 33 34 16 35 36 21 22 37 38 39 40 19 41 20 42 20 43 44 23 45 24 46 25 47 25 48 49 1.428 1.4281 1.2228 1.4438 1.4015 1.4031 1.4614 1.4696 1.4695 1.5051 1.5415 1.4895 1.0969 1.5275 1.0959 1.0959 1.5314 1.096 1.0983 1.0978 1.0974 1.3954 1.3844 1.3841 1.5261 1.0937 1.0977 1.526 1.0979 1.0959 1.3959 1.396 1.0948 1.097 1.0968 1.0947 1.3971 1.0843 1.3968 1.084 1.4052 1.0868 1.0868 1.3949 1.0869 1.3949 1.0862 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 10 8 8 12 9 9 9 11 11 14 3 3 3 7 7 27 6 6 6 8 8 29 4 4 4 7 7 31 5 5 10 3 3 9 2 2 3 4 4 4 15 15 33 4 4 4 16 16 35 5 5 21 1 1 1 12 12 37 1 1 1 13 13 39 9 9 19 10 10 20 17 17 20 18 18 19 14 14 23 14 14 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 10 11 11 12 13 13 11 14 26 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 17 17 9 18 18 3 5 5 15 33 34 33 34 34 16 35 36 35 36 36 21 22 22 12 37 38 37 38 38 13 39 40 39 40 40 19 41 41 20 42 42 20 43 43 19 44 44 23 45 45 24 46 46 25 47 47 25 48 48 24 49 49 110.8197 124.2993 124.3115 111.3892 110.7968 110.7934 110.0421 102.4817 113.4853 110.0965 110.8565 107.0805 112.2366 112.5419 109.3896 107.2958 111.0368 109.6159 106.727 114.3971 110.4876 108.3266 111.7204 107.1133 104.1664 111.9435 111.1923 109.4602 109.0645 108.0593 106.9473 109.7052 129.4134 120.8714 109.3589 128.8874 121.7536 127.9217 125.0177 107.0598 109.8403 112.1394 110.4419 106.4389 109.4922 108.3801 109.8176 110.2795 110.3361 109.3919 108.8955 108.083 120.0778 120.0731 119.8491 110.3918 107.6532 109.4978 109.9244 111.6609 107.5905 110.3749 109.5037 107.6871 111.6559 109.899 107.6002 118.139 121.4626 120.3984 117.7073 122.253 120.0397 120.7434 119.7214 119.5351 120.7822 119.7043 119.5134 120.0788 120.6595 119.2617 120.0754 122.2427 117.6661 119.9958 120.0142 119.99 119.9995 120.0268 119.9729 120.0014 120.004 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 11 11 14 14 26 26 9 9 14 14 26 26 9 9 11 11 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 10 10 3 3 9 9 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 22 22 5 5 21 21 9 9 41 41 10 10 42 42 17 17 43 43 14 14 45 45 14 14 46 46 21 21 47 47 22 22 48 48 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 15 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 37 38 13 39 40 7 27 28 7 27 28 9 18 9 18 2 5 2 5 7 31 32 7 31 32 15 33 34 15 33 34 16 35 36 16 35 36 10 17 10 17 10 17 2 3 2 3 2 3 21 22 21 22 21 22 8 29 30 8 29 30 8 29 30 4 31 32 4 31 32 4 31 32 3 18 3 18 19 41 19 41 20 42 20 42 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 23 45 23 45 24 46 24 46 20 43 20 43 19 44 19 44 18 44 18 44 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 -59.7314 -179.7203 63.5923 59.7744 -63.5358 179.7433 83.6076 -40.3181 -155.7323 -96.4048 139.6696 24.2553 -179.962 -0.0771 0.049 179.9339 0.7463 -179.5777 -179.2647 0.4113 -60.6309 61.6379 179.5796 176.9329 -60.7983 57.1434 -179.4862 62.3756 -58.6182 -56.6136 -174.7518 64.2544 179.5264 58.9018 -60.429 56.6518 -63.9728 176.6964 0.71 179.5452 120.2984 -60.8665 -112.9506 65.8845 179.0238 -0.664 57.6166 -122.0713 -65.1161 115.196 95.2862 -84.6922 -150.0232 29.9983 -30.3319 149.6897 178.5677 51.4633 -62.0514 -58.4242 174.4714 60.9567 59.2494 -67.855 178.6303 -59.4427 177.0817 61.1645 67.0255 -56.4501 -172.3674 -179.5026 57.0218 -58.8955 -0.5061 179.5993 -179.4576 0.6478 -179.3703 0.5276 -0.648 179.2499 179.8827 -0.1362 -0.2451 179.736 57.9437 176.5556 -64.1144 179.5567 -61.8314 57.4986 -63.4951 55.1168 174.4468 -58.0254 64.025 -176.6529 63.1343 -174.8152 -55.4931 -178.9424 -56.8919 62.4302 -179.9806 -0.0196 -0.0022 179.9589 179.9826 1.4629 0.0041 -178.5156 0.2808 -179.8481 -179.6182 0.2528 -0.1248 -179.9967 179.8936 0.0218 0.1052 179.9773 -179.7661 0.106 0.0032 179.9639 -179.9584 0.0022 -0.0071 -179.6652 178.5793 -1.0788 -0.0061 179.9114 -179.9668 -0.0492 0.0081 -179.9095 179.6664 -0.2512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 100278 LenC2= 16510 LenP2D= 51033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00164 0.00452 0.00527 0.00606 0.00756 0.01000 0.01016 0.01285 0.01393 0.01471 0.01631 0.01806 0.02019 0.02053 0.02064 0.02095 0.02104 0.02151 0.02154 0.02156 0.02159 0.02172 0.02184 0.02214 0.02217 0.02227 0.02277 0.02301 0.03021 0.03353 0.03899 0.04457 0.04549 0.04656 0.04735 0.05022 0.05079 0.05211 0.05561 0.05598 0.05701 0.05805 0.05831 0.06298 0.06344 0.07280 0.08268 0.08845 0.09007 0.09043 0.09392 0.09495 0.09598 0.10919 0.11575 0.11711 0.12299 0.12826 0.13092 0.13392 0.14034 0.15472 0.15778 0.15901 0.15990 0.15997 0.16000 0.16002 0.16006 0.16016 0.16040 0.16385 0.19017 0.21382 0.21905 0.21972 0.22014 0.22072 0.22145 0.22629 0.22839 0.23226 0.23863 0.24825 0.24905 0.25191 0.25495 0.27264 0.28020 0.28529 0.29643 0.29816 0.30654 0.31247 0.33365 0.33536 0.33926 0.33937 0.33961 0.33974 0.34029 0.34037 0.34114 0.34141 0.34211 0.34240 0.34265 0.34301 0.34366 0.34732 0.34849 0.35166 0.35185 0.35210 0.35267 0.35278 0.35308 0.35337 0.35445 0.35504 0.36344 0.37007 0.38768 0.39687 0.39883 0.40530 0.42208 0.42569 0.42637 0.43162 0.43896 0.45093 0.45508 0.46069 0.46499 0.46679 0.47294 0.47522 0.49849 0.89597 RFO step: Lambda=-1.18211749D-08. 1 2 3 0.00136779 0.00000131 0.00000000 0.00000078 0.00000005 0.00000005 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 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 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2.66857 2.07156 2.66984 2.07097 2.67218 2.07068 2.67184 2.07117 2.07075 1.90713 2.21053 2.12788 1.94364 1.98000 1.94739 1.92815 1.79084 2.04763 1.92307 1.95820 1.84721 1.88640 1.96200 1.90226 1.88733 1.94024 1.89146 1.87793 1.95260 1.89331 1.93151 1.92535 1.89655 1.86252 1.97397 1.94838 1.87060 1.89471 1.90908 1.86360 1.90309 2.28666 2.09340 1.91062 2.24575 2.12681 2.17891 2.22820 1.87602 1.92062 1.91472 1.93703 1.88593 1.90996 1.89467 1.92315 1.94627 1.90099 1.90021 1.91020 1.88235 2.08363 2.12276 2.07595 1.95021 1.84243 1.91426 1.93550 1.90950 1.91084 1.93867 1.91525 1.84421 1.91040 1.93996 1.91443 2.07862 2.10106 2.10348 2.05320 2.12569 2.10430 2.09991 2.09231 2.09096 2.11442 2.08087 2.08789 2.10562 2.08549 2.09199 2.10246 2.08958 2.09111 2.09689 2.09078 2.09552 2.09943 2.08965 2.09410 2.08600 2.09853 2.09865 -1.01284 -3.11842 1.10773 1.01952 -1.09526 3.12517 1.62804 -0.53117 -2.56780 -1.45772 2.66626 0.62962 -3.10945 0.03723 -0.01874 3.12795 -0.02702 3.12491 -3.12053 0.03140 -1.10770 1.03521 3.07009 2.98409 -1.15619 0.87869 3.10495 1.03223 -1.06150 -0.97661 -3.04933 1.14013 -3.07219 1.09870 -0.97664 0.99120 -1.12108 3.08676 0.02010 -3.13152 2.17477 -0.97685 -1.94067 1.19089 3.12157 -0.03074 0.90826 -2.24405 -1.14527 1.98561 2.73870 -0.44747 -1.47746 1.61955 0.55260 -2.63357 2.95276 0.82499 -1.21275 -1.19251 2.96291 0.92517 0.86783 -1.25994 2.98550 -0.91910 -3.09154 1.16428 1.19018 -0.98226 -3.00963 -3.05684 1.05391 -0.97346 -0.00272 3.13419 -3.13558 0.00133 -3.12852 0.02103 0.00213 -3.13150 3.13198 -0.01098 -0.00395 3.13627 0.99722 3.04761 -1.12610 3.08752 -1.14528 0.96420 -1.13563 0.91476 3.02424 -1.02121 1.09642 -3.06933 1.11839 -3.04716 -0.92973 -3.11119 -0.99356 1.12387 3.10333 -0.02424 0.00512 -3.12245 -3.10250 0.04790 -0.00529 -3.13809 -0.00286 3.14098 3.13076 -0.00859 0.00319 -3.14064 -3.13705 0.00231 0.00016 -3.13918 3.13951 0.00016 -0.00142 3.14100 3.12610 -0.01467 0.00179 -3.13943 3.13457 -0.00665 -0.00215 3.13905 3.13861 -0.00338 0.00197 -3.13923 -3.13999 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009451 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.353787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 15 16 11 6 10 11 8 12 13 9 11 14 26 7 27 28 8 29 30 31 32 10 17 18 15 33 34 16 35 36 21 22 37 38 39 40 19 41 20 42 20 43 44 23 45 24 46 25 47 25 48 49 1.474 1.4706 1.2601 1.4706 1.4204 1.4041 1.4839 1.4893 1.4857 1.5207 1.5623 1.5293 1.1091 1.5468 1.1052 1.1032 1.5439 1.1051 1.1071 1.1211 1.1087 1.4224 1.4021 1.4074 1.5367 1.1049 1.1195 1.5369 1.1201 1.1074 1.4173 1.4176 1.1021 1.1112 1.1119 1.1029 1.4205 1.0956 1.4179 1.0946 1.4147 1.095 1.0958 1.4121 1.0962 1.4128 1.0959 1.4141 1.0958 1.4139 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 10 8 8 12 9 9 9 11 11 14 3 3 3 7 7 27 6 6 6 8 8 29 4 4 4 7 7 31 5 5 10 3 3 9 2 2 3 4 4 4 15 15 33 4 4 4 16 16 35 5 5 21 1 1 1 12 12 37 1 1 1 13 13 39 9 9 19 10 10 20 17 17 20 18 18 19 14 14 23 14 14 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 10 11 11 12 13 13 11 14 26 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 17 17 9 18 18 3 5 5 15 33 34 33 34 34 16 35 36 35 36 36 21 22 22 12 37 38 37 38 38 13 39 40 39 40 40 19 41 41 20 42 42 20 43 43 19 44 44 23 45 45 24 46 46 25 47 47 25 48 48 24 49 49 109.2684 126.6517 121.9207 111.362 113.4466 111.5761 110.4748 102.6075 117.3245 110.1785 112.1993 105.8373 108.0807 112.4169 108.99 108.1379 111.1638 108.3766 107.5937 111.8731 108.4818 110.6661 110.3145 108.6651 106.7144 113.1016 111.6343 107.1771 108.5591 109.3804 106.776 109.0382 131.0163 119.943 109.4703 128.6722 121.8568 124.8426 127.6652 107.4891 110.0451 109.7052 110.9844 108.0587 109.4295 108.5547 110.1903 111.5126 108.9189 108.8724 109.4477 107.85 119.377 121.6331 118.9421 111.7388 105.5666 109.6788 110.893 109.4085 109.481 111.0773 109.7368 105.6681 109.4574 111.1507 109.6869 119.0964 120.3837 120.5184 117.6402 121.794 120.5657 120.3156 119.8809 119.8034 121.1475 119.2251 119.6272 120.6434 119.4879 119.8637 120.4628 119.7268 119.8085 120.1435 119.7908 120.0657 120.2895 119.7258 119.9848 119.5179 120.2371 120.245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 11 11 14 14 26 26 9 9 14 14 26 26 9 9 11 11 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 17 17 5 5 10 10 3 3 9 9 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 22 22 5 5 21 21 9 9 41 41 10 10 42 42 17 17 43 43 14 14 45 45 14 14 46 46 21 21 47 47 22 22 48 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 15 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 37 38 13 39 40 7 27 28 7 27 28 9 18 9 18 2 5 2 5 7 31 32 7 31 32 15 33 34 15 33 34 16 35 36 16 35 36 10 17 10 17 10 17 2 3 2 3 2 3 21 22 21 22 21 22 8 29 30 8 29 30 8 29 30 4 31 32 4 31 32 4 31 32 3 18 3 18 19 41 19 41 20 42 20 42 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 23 45 23 45 24 46 24 46 20 43 20 43 19 44 19 44 18 44 18 44 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 -58.036 -178.6749 63.4663 58.4181 -62.7499 179.0632 93.2959 -30.4139 -147.1004 -83.4982 152.792 36.1055 -178.1515 2.1553 -1.0731 179.2337 -1.5682 179.0327 -178.8068 1.7941 -63.4581 59.3236 175.9134 170.9849 -66.2334 50.3564 177.9076 59.1449 -60.8143 -55.9495 -174.7122 65.3286 -176.0301 62.9461 -55.9611 56.7856 -64.2382 176.8546 1.1448 -179.4452 124.6047 -55.9853 -111.1971 68.2129 178.869 -1.754 52.0491 -128.5739 -65.6087 113.7683 157.0351 -25.5059 -84.5274 92.9316 31.7868 -150.7542 169.1986 47.2857 -69.4689 -68.3104 169.7767 53.0221 49.734 -72.179 171.0665 -52.662 -177.1357 66.7057 68.193 -56.2807 -172.4393 -175.1432 60.3831 -55.7754 -0.1516 179.5664 -179.6378 0.0801 -179.241 1.2147 0.1154 -179.429 179.4349 -0.6413 -0.2244 179.6993 57.1372 174.6174 -64.5213 176.9048 -65.6149 55.2464 -65.0661 52.4142 173.2755 -58.5107 62.8212 -175.8619 64.079 -174.5891 -53.2722 -178.2598 -56.928 64.389 177.8231 -1.3653 0.2953 -178.8932 -177.7748 2.7239 -0.3051 -179.8064 -0.1601 179.9684 179.3836 -0.4878 0.1778 -179.9483 -179.7469 0.127 0.0114 -179.862 179.883 0.0096 -0.0827 179.9663 179.1027 -0.8483 0.103 -179.8783 179.6039 -0.3774 -0.1234 179.8526 179.8274 -0.1966 0.1133 -179.8627 -179.9055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277423 0.000000 6.742183 2.360689 0.000000 2.846223 4.764413 4.352933 0.000000 8.466293 2.456553 2.369382 6.446992 0.000000 5.591818 2.977269 1.443826 3.031741 3.772725 0.000000 5.147194 3.751516 2.471621 2.480701 4.599944 1.527515 0.000000 4.196817 4.890077 3.847801 1.461444 6.061553 2.571218 1.531444 0.000000 8.964400 3.564018 2.282075 6.594199 1.505104 3.669642 4.443124 5.918415 0.000000 8.027946 3.501003 1.401507 5.476633 2.372498 2.515839 3.303779 4.700648 1.395390 0.000000 6.943157 1.222791 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5.300579 3.493245 2.507947 2.526495 4.580710 1.546757 0.000000 4.311283 4.508995 3.863184 1.483869 6.004111 2.560340 1.543881 0.000000 8.863441 3.640831 2.321145 6.580015 1.520721 3.746892 4.556759 6.041055 0.000000 8.021746 3.540112 1.420415 5.524658 2.397298 2.583396 3.462490 4.879730 1.422411 0.000000 6.649721 1.260113 1.404140 4.736665 1.562313 2.513508 3.306794 4.603503 2.406360 2.332850 0.000000 2.492363 3.810303 4.548932 1.489319 6.091702 3.585326 3.056757 2.485677 6.710861 5.906226 4.568996 0.000000 2.479990 5.724223 5.680296 1.485713 7.732983 4.297938 3.840492 2.455736 7.994089 6.870375 6.193135 2.444054 0.000000 8.756017 3.119508 3.567542 7.001137 1.529267 4.875349 5.266345 6.694608 2.605049 3.598207 2.566105 6.561404 8.484323 0.000000 1.473959 4.348621 5.490051 2.479610 6.825302 4.600088 4.434273 3.828692 7.612142 6.901443 5.316694 1.536710 2.863763 7.330854 0.000000 1.470591 6.064214 6.435480 2.479034 8.291957 5.158446 4.995029 3.810401 8.737395 7.720552 6.734266 2.873930 1.536907 9.059282 2.401203 0.000000 10.246609 5.010256 3.641594 7.887494 2.660278 4.993491 5.746940 7.238306 1.402096 2.445414 3.795832 8.078314 9.275822 3.351797 9.009832 10.070858 0.000000 8.727964 4.856417 2.548878 6.033215 3.743651 3.179031 3.917013 5.177914 2.473323 1.407423 3.700615 6.684721 7.231493 4.862486 7.760924 8.219975 2.865153 0.000000 10.822573 6.016514 4.208029 8.262105 3.906241 5.328065 6.036475 7.450830 2.433234 2.802841 4.758565 8.675442 9.558320 4.674426 9.696872 10.471789 1.420478 2.467195 0.000000 10.137902 5.946978 3.783180 7.445063 4.315997 4.583238 5.257662 6.542968 2.816384 2.417226 4.714319 8.062452 8.637380 5.283485 9.141711 9.634994 2.459237 1.417931 1.414705 0.000000 8.924567 3.435808 4.603929 7.588457 2.544384 5.805535 6.204599 7.508970 3.868448 4.855116 3.346667 6.918153 9.038632 1.417302 7.455746 9.420273 4.571800 6.180270 5.955815 6.628336 0.000000 9.383151 4.083143 4.115713 7.427714 2.573357 5.338832 5.406632 6.874332 3.027263 3.919927 3.453221 7.027946 8.901001 1.417578 8.003523 9.658834 3.463734 4.950765 4.587061 5.212010 2.441888 0.000000 9.690534 4.556538 5.809610 8.496708 3.850185 6.944574 7.118630 8.384022 5.041057 6.039385 4.590687 7.678642 9.925334 2.458272 8.226741 10.318511 5.586814 7.309618 6.937100 7.681905 1.412137 2.823186 0.000000 10.114706 5.062387 5.430462 8.353413 3.868719 6.559153 6.434538 7.820418 4.427678 5.316106 4.668558 7.777673 9.800206 2.456912 8.726460 10.536990 4.722192 6.303677 5.803583 6.498553 2.819826 1.412841 2.443098 0.000000 10.263536 5.266744 6.162163 8.853599 4.373124 7.278144 7.225205 8.530287 5.271635 6.236080 5.141644 8.084519 10.285591 2.844633 8.834715 10.850408 5.653669 7.367323 6.876581 7.630909 2.449342 2.451560 1.414078 1.413863 0.000000 8.476477 2.863152 3.051929 6.792941 1.109134 4.396394 5.378888 6.709161 2.169424 3.083531 2.148672 6.591803 8.210152 2.149805 7.111735 8.600305 3.058991 4.363903 4.335595 4.849830 2.649864 3.411416 4.042003 4.577228 4.833352 0.000000 6.060203 3.906662 2.107512 3.415350 4.465809 1.105159 2.201852 2.894578 4.080872 2.740234 3.368393 4.350562 4.497561 5.668998 5.296817 5.407757 5.154570 2.861519 5.219805 4.256737 6.681043 6.093987 7.869786 7.377705 8.180828 4.972977 0.000000 4.725964 2.616649 2.095158 2.517446 4.119978 1.103209 2.164590 2.703591 4.370158 3.389647 2.652515 3.009925 3.817348 5.185904 3.741424 4.398561 5.690327 4.126327 6.162563 5.506763 5.888186 5.858305 7.051007 7.026028 7.560094 4.504941 1.781994 0.000000 5.272953 2.971016 2.656056 2.860927 4.245485 2.167356 1.105102 2.188488 4.508513 3.700789 2.989613 2.817185 4.256829 4.653502 4.222121 5.274914 5.748492 4.433296 6.251023 5.691318 5.473191 4.759099 6.262876 5.648902 6.345465 5.095862 3.091728 2.561728 0.000000 6.291433 4.277026 2.859110 3.459488 4.842576 2.196970 1.107054 2.168669 4.519243 3.378613 3.834657 4.068479 4.611768 5.465949 5.497975 5.902151 5.523540 3.519960 5.613034 4.744157 6.565464 5.356909 7.421470 6.376545 7.343485 5.747091 2.511951 3.087723 1.774972 0.000000 4.565318 5.165924 4.668651 2.164556 6.650550 3.517440 2.177650 1.121077 6.708459 5.614497 5.311831 2.774706 2.793781 7.140098 4.199720 4.216848 7.863273 5.884618 8.067567 7.181800 7.935801 7.144725 8.659704 7.940648 8.666485 7.445062 3.903650 3.729114 2.489781 2.492552 0.000000 4.837026 5.285138 4.249971 2.098306 6.557967 2.856099 2.179196 1.108728 6.380580 5.082965 5.220238 3.413942 2.592680 7.397431 4.577705 4.012503 7.484055 5.102987 7.504782 6.438898 8.305533 7.568035 9.254476 8.598489 9.392478 7.228803 2.750676 3.099028 3.096151 2.468845 1.789863 0.000000 3.425151 2.777398 3.764306 2.132745 5.069279 3.094435 2.697447 2.737977 5.793212 5.134264 3.584149 1.104910 3.402127 5.472782 2.152903 3.849397 7.170044 6.065949 7.874297 7.395391 5.815614 5.978192 6.591431 6.735198 7.020773 5.588993 4.046689 2.584151 2.183396 3.731949 3.121927 3.749018 0.000000 2.792395 4.560906 5.290432 2.159954 6.755115 4.363173 3.478202 2.776972 7.363049 6.580244 5.300611 1.119467 2.760962 7.035753 2.181556 3.328953 8.695698 7.313605 9.275591 8.660565 7.380029 7.326711 7.975566 7.926108 8.237924 7.354936 5.129187 3.973501 3.100787 4.324032 2.595151 3.748896 1.805887 0.000000 2.762322 6.348977 6.361617 2.163922 8.364669 5.014734 4.241135 2.765152 8.633561 7.525632 6.843851 2.759115 1.120126 8.971674 3.303293 2.174963 9.901096 7.864663 10.174006 9.249218 9.520215 9.256250 10.289240 10.045461 10.540800 8.930746 5.276471 4.662497 4.536578 4.888669 2.635082 2.984929 3.782853 2.603914 0.000000 3.429948 6.271442 5.841427 2.121467 8.057404 4.384527 4.058406 2.664103 8.130088 6.895200 6.563134 3.399949 1.107417 8.940636 3.855155 2.172970 9.338361 7.054254 9.467207 8.429476 9.610875 9.336646 10.575813 10.327275 10.913604 8.528188 4.306049 4.028211 4.715477 4.673783 3.118439 2.314997 4.232291 3.772336 1.800420 0.000000 2.063734 4.554806 6.063052 3.441023 7.082188 5.359149 5.122360 4.658913 8.031848 7.477445 5.661714 2.187238 3.844950 7.388216 1.102082 3.329578 9.430318 8.450385 10.232524 9.794166 7.328081 8.062585 7.950774 8.632678 8.585362 7.344408 6.167193 4.533674 4.695896 6.167231 4.881378 5.513301 2.536464 2.479602 4.087372 4.886883 0.000000 2.123767 3.957658 5.121219 2.762879 6.394656 4.318862 4.535999 4.130796 7.196838 6.524387 4.912142 2.175105 3.283006 7.056615 1.111191 2.677512 8.588525 7.417821 9.297218 8.779138 7.158209 7.887769 8.061549 8.716126 8.800670 6.535295 4.957280 3.308995 4.423501 5.637685 4.744799 4.768690 2.449969 3.098621 3.997029 4.079733 1.807247 0.000000 2.122133 5.823321 6.137259 2.750424 7.969260 4.911874 5.087519 4.101379 8.396848 7.395638 6.445677 3.276730 2.176464 8.873127 2.671761 1.111934 9.712974 7.897091 10.112098 9.293012 9.227748 9.594907 10.231730 10.564369 10.864572 8.160017 5.065862 4.043033 5.451449 6.030639 4.749917 4.200940 4.048930 4.005654 3.096184 2.484953 3.660349 2.464676 0.000000 2.062746 7.165610 7.488160 3.442988 9.387760 6.169029 5.943219 4.636379 9.798871 8.742136 7.830393 3.861525 2.191241 10.154832 3.332020 1.102851 11.117580 9.163663 11.465936 10.572893 10.511670 10.729070 11.387819 11.589060 11.904337 9.694408 6.329675 5.450886 6.261854 6.779483 4.911362 4.701576 4.888581 4.125510 2.480804 2.554634 4.114108 3.664216 1.810775 0.000000 10.971112 5.480044 4.493550 8.741795 2.961235 5.911798 6.641175 8.154265 2.172564 3.442487 4.361997 8.800845 10.162906 3.288274 9.671418 10.896271 1.095573 3.960693 2.190570 3.453746 4.314853 3.392574 5.198720 4.461881 5.264525 3.165187 6.160428 6.527507 6.517077 6.460676 8.748059 8.473170 7.831058 9.401296 10.778973 10.289249 9.998753 9.235685 10.533314 11.963145 0.000000 8.342811 5.234313 2.877277 5.561635 4.586182 2.968564 3.598528 4.626937 3.471718 2.191435 4.218942 6.420948 6.618416 5.722593 7.527036 7.684980 3.959749 1.094615 3.458427 2.187982 7.012989 5.799570 8.142154 7.123167 8.195072 5.207969 2.351982 3.943214 4.347892 3.132673 5.348017 4.353895 5.967491 7.030936 7.240727 6.312907 8.315549 7.231603 7.387581 8.559437 5.055274 0.000000 11.916634 7.054157 5.301942 9.340385 4.826759 6.412603 7.087523 8.492502 3.426326 3.897787 5.802550 9.762440 10.622044 5.447445 10.790568 11.551662 2.183246 3.454028 1.094990 2.177216 6.670603 5.253210 7.554624 6.337094 7.413374 5.173250 6.259897 7.251519 7.297545 6.601835 9.078323 8.510615 8.956167 10.343930 11.226396 10.500557 11.316707 10.385689 11.183339 12.537348 2.522367 4.355943 0.000000 10.801896 6.951065 4.703789 8.036579 5.410152 5.300067 5.891008 7.048991 3.912163 3.412399 5.740155 8.786501 9.123511 6.357183 9.898954 10.185146 3.448825 2.174539 2.176002 1.095823 7.712361 6.199679 8.737539 7.435597 8.621149 5.927065 4.802987 6.251415 6.439017 5.262271 7.652648 6.795487 8.204783 9.355885 9.711510 8.801177 10.611013 9.557572 9.849236 11.065013 4.355369 2.509638 2.500670 0.000000 8.654293 3.264351 4.714408 7.547554 2.733545 5.856375 6.445880 7.659469 4.181199 5.103102 3.366942 6.860160 8.955624 2.177157 7.189554 9.173133 4.971889 6.473022 6.367185 6.995820 1.096223 3.435326 2.176573 3.915964 3.441305 2.433764 6.712231 5.758353 5.777007 6.946216 8.189183 8.437992 5.785772 7.436529 9.523445 9.534619 7.049177 6.763684 8.886035 10.260503 4.743446 7.270314 7.112553 8.090985 0.000000 9.497548 4.408987 3.842084 7.277864 2.785694 5.021458 5.027520 6.534844 2.678302 3.391856 3.566021 7.076486 8.727396 2.179730 8.189318 9.623821 2.972703 4.197107 3.850418 4.372279 3.436666 1.095907 3.919073 2.176351 3.442280 3.759885 5.646552 5.720399 4.536116 4.776401 6.792739 7.117435 6.093505 7.363803 9.070166 9.056698 8.373320 8.096591 9.570841 10.673025 3.125959 5.030098 4.520821 5.294683 4.342888 0.000000 10.018950 5.156843 6.672405 9.111452 4.718937 7.753396 7.952411 9.135824 5.998436 6.994228 5.373491 8.179308 10.497666 3.447760 8.561310 10.759932 6.553052 8.300992 7.931315 8.696717 2.175404 3.918929 1.095759 3.438071 2.180108 4.734504 8.705364 7.740493 7.064607 8.340846 9.408653 10.043903 7.118503 8.467380 10.858869 11.208144 8.169213 8.382614 10.666355 11.811740 6.109792 9.122169 8.531774 9.763090 2.502438 5.014823 0.000000 10.740578 5.938478 6.079268 8.874344 4.746845 7.132976 6.838864 8.200287 5.065491 5.858602 5.492909 8.345779 10.288167 3.446801 9.402001 11.131964 5.205037 6.675439 6.101011 6.767119 3.915834 2.175550 3.437803 1.096018 2.179259 5.534598 7.903224 7.701597 6.076067 6.628923 8.204650 8.948577 7.355643 8.386016 10.446679 10.789749 9.321041 9.478160 11.230129 12.156706 4.966798 7.454001 6.535118 7.607440 5.011965 2.501087 4.346302 0.000000 10.988769 6.245708 7.212806 9.698154 5.468863 8.279853 8.122216 9.374516 6.339946 7.293931 6.197664 8.849206 11.098619 3.940423 9.580037 11.654801 6.652420 8.390193 7.835118 8.614966 3.443178 3.445001 2.181974 2.181865 1.095793 5.907269 9.201127 8.552850 7.195493 8.217612 9.421018 10.269921 7.816084 8.904863 11.281376 11.771012 9.243198 9.615658 11.727830 12.686676 6.207029 9.205256 8.306271 9.575693 4.347245 4.347351 2.514867 2.513572 0.000000 0.3139423 0.1198590 0.0946771 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 100278 LenC2= 16484 LenP2D= 50784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1072.71910284706 -1072.70856372504 0.010539122015 -1072.98579028468 -0.277226559635 -1072.98115245274 0.004637831938 -1073.11710497660 -0.135952523864 -1073.13902666396 -0.021921687354 -1073.13985301188 -0.000826347928 -1073.13999737263 -0.000144360748 -1073.14001178036 -0.000014407731 -1073.14001113538 0.000000644985 -1073.14002160589 -0.000010470513 -1073.14001925745 0.000002348440 -1073.14002228303 -0.000003025575 -1073.14002239331 -0.000000110283 -1073.14002239652 -0.000000003206 -1073.14002239695 -0.000000000432 -1073.14002239706 -0.000000000112 -1073.14002239704 0.000000000015 -1073.14002240 18 1.069351999576e+03 -6.763301751445e+03 2.488459160626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42583733e-01 1.37631669e+00 7.58584018e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024666514 -0.021743646 0.005940345 0.035031109 -0.035204097 -0.014954547 0.003568025 -0.003690864 -0.003524404 -0.004367487 0.004495914 -0.005860015 0.011281543 0.011599823 -0.001976254 0.010862357 -0.006711563 -0.006334970 -0.004512358 0.007679504 0.012218394 -0.011990622 0.003386226 -0.009170360 -0.013213464 -0.006024637 -0.007017929 0.004326923 -0.005584709 -0.000026224 -0.027091608 0.030975304 0.006953687 -0.000152668 -0.006745265 -0.014487350 0.000793625 0.001789790 -0.011727843 0.000189828 -0.000396884 -0.007095065 -0.011642973 -0.006367215 0.003312622 0.007070298 0.012973478 0.002422340 -0.004928212 -0.003098984 -0.001511267 0.010781584 0.009911643 0.004752801 -0.006307831 0.013581422 0.005587581 -0.007746229 0.006977596 0.002589669 -0.007051938 0.000236661 -0.004412826 0.004336415 -0.003010661 0.011574435 -0.010353791 -0.002763303 -0.002284609 0.004070271 -0.002472123 0.007357105 -0.006025193 -0.010340896 0.006804791 -0.004126138 -0.002892632 -0.005266905 0.001914761 0.006852137 -0.000617843 0.004362316 -0.003216742 -0.003013857 0.000025467 -0.006641606 -0.001689972 -0.003234825 0.004813636 0.005246678 0.002356939 -0.002540692 0.014479198 0.003992647 0.006375508 -0.002082007 -0.007527610 0.002488449 -0.000384379 0.002735419 -0.005538327 0.012727368 0.006590210 -0.002594448 0.012348078 -0.001255293 0.007391343 -0.000822915 0.002043500 -0.005643668 0.002083693 -0.006258380 0.004500648 -0.007962319 -0.005086795 0.005656988 -0.008418652 0.006241816 -0.001875137 0.001971637 -0.006165520 -0.004154284 -0.001162348 0.006953596 0.002499788 0.001356987 -0.004690505 0.003454045 0.001430355 0.000369413 0.005394613 0.002490428 -0.001546766 0.003137964 -0.006203535 0.006298653 0.003561297 -0.002185666 -0.006112924 -0.002349863 -0.001707591 0.003354550 -0.002852336 0.004964832 -0.002828647 -0.005279194 0.003288625 0.035204097 0.008591670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.16144692543 -1073.16146959193 -0.000022666497 -1073.16154485714 -0.000075265212 -1073.16155096436 -0.000006107226 -1073.16154775365 0.000003210715 -1073.16155244346 -0.000004689810 -1073.16155258587 -0.000000142410 -1073.16155258936 -0.000000003490 -1073.16155258971 -0.000000000353 -1073.16155258975 -0.000000000036 -1073.16155259 10 1.067736659375e+03 -6.711374716452e+03 2.463687262749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750870 -18.745786 -14.049353 -13.991920 -10.005060 -9.955751 -9.936955 -9.934031 -9.931280 -9.929684 -9.925911 -9.921206 -9.921188 -9.919261 -9.916991 -9.916277 -9.915059 -9.911394 -9.909808 -9.906174 -9.905739 -9.905396 -9.904422 -9.903790 -9.903250 -0.959933 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0.205475 0.205644 0.208506 0.215468 0.221647 0.224540 0.229374 0.233230 0.237005 0.242760 0.254442 0.256609 0.260584 0.270145 0.273400 0.276800 0.280980 0.289870 0.294115 0.298732 0.305820 0.311547 0.313190 0.322541 0.323792 0.328519 0.331524 0.337472 0.342408 0.348448 0.351842 0.355383 0.356876 0.361121 0.365146 0.368490 0.375606 0.377429 0.379688 0.383523 0.385617 0.391800 0.395589 0.397410 0.406852 0.411119 0.418120 0.422132 0.425361 0.431322 0.434946 0.440295 0.441896 0.454320 0.458798 0.465996 0.479218 0.479909 0.489787 0.492341 0.499759 0.506693 0.515251 0.517475 0.529010 0.535418 0.550595 0.554930 0.583720 0.594492 0.608584 0.616030 0.622109 0.624321 0.629104 0.639786 0.649336 0.670007 0.684848 0.691670 0.705777 0.715133 0.719453 0.734976 0.753072 0.763834 0.788883 0.803699 0.823441 0.833529 0.857067 0.863797 0.873693 0.881522 0.896049 0.905765 0.913916 0.917439 0.921455 0.929253 0.934169 0.939518 0.956166 0.967688 0.973534 0.982262 0.990397 1.005400 1.020311 1.030997 1.034677 1.045663 1.056924 1.074975 1.078792 1.090241 1.103626 1.122939 1.132480 1.140191 1.152146 1.160799 1.164218 1.172857 1.182984 1.203752 1.212797 1.231410 1.236076 1.261817 1.270893 1.285373 1.299628 1.313152 1.350920 1.415841 1.462088 1.473849 1.493958 1.498320 1.528587 1.579901 1.712809 1.731911 22.281393 22.386923 22.465777 22.477875 22.520063 22.543493 22.555445 22.563318 22.567989 22.583258 22.590173 22.624590 22.651027 22.660283 22.664728 22.672233 22.680219 22.688010 22.725109 22.780447 22.786064 31.535935 31.537646 41.531211 41.568305 29.118332 29.117165 22.044149 22.049490 15.956294 15.953610 15.957891 15.958439 15.954641 15.958423 15.958494 15.955337 15.952736 15.957487 15.954692 15.956260 15.954742 15.957175 15.956168 15.955770 15.955601 15.956347 15.954539 15.954736 15.956952 2.392179 2.389651 2.102593 1.811801 1.524889 1.518337 1.475233 1.520006 1.503190 1.633954 1.651845 1.611611 1.666909 1.653353 1.595145 1.537914 1.587284 1.557691 1.456626 1.493832 1.458876 1.451827 1.327659 1.149389 1.076870 1.168756 1.297870 1.200499 1.269414 1.283310 1.278700 1.541780 1.252112 1.293251 1.267676 1.306150 1.291930 1.369312 1.215776 1.297367 1.404855 1.827080 1.533295 1.282874 1.393590 1.183051 1.409437 1.407545 1.340044 1.093717 1.442626 1.166003 1.299703 1.456287 1.436082 1.379441 1.447847 2.028118 1.196275 1.489618 1.226829 1.950475 2.122136 1.776777 1.686585 1.666672 1.496581 1.439075 1.430233 1.885162 1.911768 1.236174 1.328475 1.429512 1.405416 1.359246 1.457319 1.256516 1.311106 1.264600 1.349279 1.434118 1.217307 1.407831 1.401561 1.239998 1.222685 1.185989 1.277323 1.267382 1.395010 1.265955 1.382332 1.306909 1.381499 1.609102 1.568040 1.478058 1.469592 1.659958 1.325891 1.341824 1.635932 1.144247 1.662574 1.491921 1.230859 1.353799 1.377283 1.346668 1.288372 1.434708 1.386090 1.359216 1.356105 1.406484 1.352113 1.553960 1.650851 1.304069 1.285560 1.583509 1.588877 1.818557 1.741455 1.482871 1.728074 1.456383 1.474747 1.837936 2.031716 1.726055 1.878371 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0.73141 0.62524 0.86788 0.90175 0.85296 0.06039 0.17119 0.13972 1.17430 0.81387 0.74590 0.43172 0.92174 0.88094 0.80994 -0.10567 -0.07316 0.16940 1.17436 0.81386 0.76335 0.34277 0.85818 0.90498 0.82357 -0.01918 -0.06454 0.15452 1.17456 0.81398 0.78731 0.29159 0.90144 0.82760 0.74399 0.08533 0.11309 0.16354 1.17431 0.81419 0.73146 0.62394 0.94825 0.78735 0.90710 0.18391 0.05483 0.13579 1.17433 0.81419 0.73409 0.60199 0.79412 0.93119 0.90924 0.06314 0.18310 0.12785 1.17440 0.81394 0.75451 0.40045 0.79550 0.88427 0.89871 0.15610 -0.14737 -0.22665 1.17441 0.81414 0.74453 0.61602 0.70890 0.95534 0.92202 0.05334 0.19565 0.14341 1.17441 0.81414 0.74366 0.61589 0.94803 0.71956 0.91934 0.18133 0.06056 0.14085 1.17437 0.81402 0.75058 0.56252 0.93742 0.90279 0.77711 0.18301 0.07240 0.22172 1.17431 0.81410 0.74587 0.53208 0.93509 0.88917 0.81167 0.12331 0.08126 0.24391 1.17439 0.81418 0.75162 0.53003 0.92736 0.89469 0.78782 0.10003 0.05221 0.22567 1.17442 0.81413 0.75475 0.54633 0.90630 0.91664 0.77557 -0.03657 0.14093 0.22972 1.17439 0.81404 0.75283 0.55840 0.78982 0.89899 0.92405 0.20288 0.05962 0.22433 1.17438 0.81401 0.75129 0.56161 0.78942 0.92594 0.89944 0.20562 0.16166 0.09887 1.17442 0.81414 0.75523 0.52599 0.78276 0.91756 0.90353 0.20019 0.14384 0.01636 1.17441 0.81413 0.75507 0.52683 0.78547 0.89769 0.92125 0.21655 -0.01199 0.15841 1.17442 0.81417 0.75516 0.53632 0.78938 0.91174 0.90110 0.22550 0.10277 0.03148 0.50473 0.22501 0.51482 0.27725 0.50578 0.21226 0.51374 0.23854 0.51324 0.26604 0.51107 0.29132 0.51575 0.28296 0.51202 0.23172 0.50994 0.29854 0.50924 0.30043 0.51405 0.28174 0.51569 0.26765 0.51184 0.29036 0.51211 0.29814 0.51601 0.27207 0.51478 0.23111 0.51486 0.24412 0.51553 0.25508 0.51564 0.25850 0.51589 0.24540 0.51487 0.23795 0.51608 0.25809 0.51619 0.25892 0.51593 0.25586 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.246996 -0.229054 -0.193860 -0.108974 -0.451999 -0.394745 -0.447001 -0.339071 0.231014 0.248125 0.097583 -0.361137 -0.333233 0.496153 -0.327770 -0.317769 -0.395942 -0.350766 -0.258004 -0.222224 -0.399349 -0.382256 -0.234016 -0.237828 -0.242029 0.270252 0.207929 0.281954 0.247720 0.220721 0.197613 0.201287 0.256255 0.191525 0.190326 0.204214 0.216661 0.197801 0.189753 0.211920 0.254113 0.241022 0.229387 0.225869 0.238707 0.247189 0.225830 0.224894 0.228204 0.00000 -6.70565878e-01 1.37695394e+00 7.70370099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7044 3.4999 1.9581 4.3575 -150.5939 -140.3523 -145.1250 15.4706 5.2040 0.7412 -5.2368 5.0048 0.2321 15.4706 5.2040 0.7412 -129.0493 -0.7651 -20.1241 -64.9734 83.6580 29.6814 -29.1336 -15.1438 12.9291 -10.8109 -11023.6889 -3499.9146 -853.7174 595.9983 365.4236 192.2383 -2.2547 240.6739 -112.6849 -2372.2531 -1885.4535 -794.1738 -129.9215 63.3262 96.4798 0 -1073.1615526 9.62E-9 9.309E-6 -3.8934521,3.7209131,0.172539,11.5020291,3.8690543,0.5510629 C01 [X(C21H24N2O2)] -0.6705659 1.3769539 0.7703701 @ 0.000014950 -0.000012922 -0.000004136 0.000001228 -0.000008120 0.000011118 -0.000010856 0.000004585 0.000035197 0.000006620 -0.000005944 -0.000012464 -0.000014115 0.000033827 0.000009462 0.000000432 0.000015746 -0.000021218 0.000001638 -0.000004744 -0.000003744 0.000001755 0.000012638 0.000014582 0.000006940 -0.000024131 -0.000020368 0.000006031 0.000003613 -0.000016432 0.000002363 0.000004144 -0.000017276 0.000004071 -0.000006856 0.000015404 0.000012245 -0.000003394 0.000004659 -0.000000940 -0.000023298 -0.000003655 -0.000036176 -0.000002277 -0.000009758 -0.000001020 0.000036288 -0.000006971 -0.000004856 0.000006684 0.000013654 0.000000208 -0.000006733 0.000006957 0.000003631 -0.000005404 0.000002368 -0.000003022 -0.000001624 0.000001698 0.000009066 0.000011306 0.000003952 0.000003098 -0.000003035 0.000013164 -0.000000231 -0.000003155 0.000007390 0.000007605 0.000005300 0.000003132 0.000001328 0.000000052 -0.000006501 0.000003817 -0.000003650 0.000003868 -0.000005302 -0.000005454 -0.000002624 -0.000004941 -0.000003408 0.000007755 -0.000001931 0.000001065 -0.000002110 0.000004433 -0.000001150 -0.000004427 -0.000002261 0.000002608 -0.000010264 -0.000000113 -0.000005789 -0.000000472 0.000000930 -0.000001109 -0.000003957 -0.000002341 0.000010659 -0.000012128 -0.000005662 0.000005946 -0.000012842 -0.000000303 -0.000001284 -0.000004057 0.000006865 0.000003728 -0.000001604 0.000003697 -0.000000368 0.000008509 -0.000000110 -0.000006290 0.000005046 -0.000002423 -0.000003346 -0.000002995 0.000002433 -0.000001554 0.000000740 -0.000002826 -0.000004085 -0.000001616 0.000000475 -0.000002638 0.000000593 -0.000001304 -0.000002078 -0.000001350 -0.000008062 -0.000000780 0.000005502 -0.000002443 -0.000000152 -0.000003363 -0.000000055 -0.000000716 0.000007559 0.000001056 -0.000003212 0.000000299 0.000004377 0.000000512 0.000003723 312.23689999999976 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000039298 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26405.inp" -scrdir="/scratch/" chk=000039298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039298 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000054 0.067282 0.024701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.592910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.7892580705 298 696 298 90 90 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 49 49 49 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 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760495 0.000000 6.644253 2.362470 0.000000 2.911587 4.305023 4.279443 0.000000 8.187740 2.536658 2.393942 6.272627 0.000000 5.555949 2.909667 1.470556 2.974799 3.811363 0.000000 5.300579 3.493245 2.507946 2.526495 4.580710 1.546757 0.000000 4.311283 4.508995 3.863183 1.483869 6.004112 2.560340 1.543882 0.000000 8.863441 3.640830 2.321145 6.580014 1.520721 3.746892 4.556758 6.041055 0.000000 8.021746 3.540112 1.420415 5.524658 2.397299 2.583395 3.462489 4.879730 1.422412 0.000000 6.649721 1.260114 1.404140 4.736664 1.562313 2.513508 3.306794 4.603503 2.406360 2.332850 0.000000 2.492363 3.810303 4.548932 1.489319 6.091702 3.585326 3.056757 2.485677 6.710861 5.906226 4.568995 0.000000 2.479990 5.724222 5.680295 1.485713 7.732983 4.297938 3.840492 2.455735 7.994088 6.870374 6.193134 2.444053 0.000000 8.756016 3.119508 3.567542 7.001136 1.529267 4.875349 5.266345 6.694608 2.605048 3.598208 2.566105 6.561404 8.484323 0.000000 1.473959 4.348621 5.490051 2.479610 6.825302 4.600089 4.434273 3.828692 7.612141 6.901443 5.316694 1.536710 2.863763 7.330853 0.000000 1.470591 6.064214 6.435479 2.479034 8.291957 5.158446 4.995029 3.810401 8.737394 7.720552 6.734265 2.873930 1.536907 9.059281 2.401203 0.000000 10.246609 5.010256 3.641595 7.887494 2.660278 4.993491 5.746939 7.238306 1.402097 2.445414 3.795833 8.078314 9.275822 3.351797 9.009832 10.070858 0.000000 8.727964 4.856417 2.548878 6.033215 3.743651 3.179031 3.917013 5.177914 2.473323 1.407422 3.700615 6.684720 7.231493 4.862485 7.760924 8.219975 2.865153 0.000000 10.822574 6.016514 4.208030 8.262106 3.906242 5.328066 6.036476 7.450830 2.433234 2.802841 4.758565 8.675443 9.558320 4.674426 9.696873 10.471789 1.420478 2.467195 0.000000 10.137901 5.946977 3.783180 7.445062 4.315996 4.583237 5.257662 6.542968 2.816384 2.417225 4.714318 8.062451 8.637379 5.283485 9.141710 9.634993 2.459237 1.417930 1.414706 0.000000 8.924567 3.435809 4.603930 7.588457 2.544384 5.805536 6.204599 7.508971 3.868448 4.855116 3.346668 6.918153 9.038632 1.417301 7.455746 9.420273 4.571800 6.180269 5.955815 6.628335 0.000000 9.383151 4.083143 4.115713 7.427714 2.573358 5.338832 5.406632 6.874333 3.027263 3.919927 3.453221 7.027945 8.901000 1.417579 8.003523 9.658834 3.463734 4.950765 4.587061 5.212010 2.441888 0.000000 9.690534 4.556538 5.809611 8.496708 3.850186 6.944575 7.118631 8.384023 5.041057 6.039386 4.590688 7.678642 9.925334 2.458273 8.226742 10.318511 5.586815 7.309618 6.937100 7.681905 1.412138 2.823186 0.000000 10.114706 5.062387 5.430462 8.353412 3.868719 6.559153 6.434537 7.820418 4.427678 5.316106 4.668559 7.777673 9.800206 2.456913 8.726461 10.536990 4.722192 6.303677 5.803583 6.498552 2.819826 1.412841 2.443098 0.000000 10.263535 5.266744 6.162163 8.853598 4.373125 7.278144 7.225204 8.530287 5.271635 6.236080 5.141645 8.084519 10.285591 2.844634 8.834715 10.850408 5.653669 7.367324 6.876581 7.630909 2.449342 2.451560 1.414078 1.413863 0.000000 8.476477 2.863152 3.051929 6.792940 1.109133 4.396394 5.378888 6.709161 2.169424 3.083532 2.148672 6.591802 8.210151 2.149804 7.111735 8.600304 3.058991 4.363903 4.335595 4.849829 2.649864 3.411415 4.042003 4.577228 4.833352 0.000000 6.060203 3.906662 2.107511 3.415350 4.465809 1.105159 2.201852 2.894578 4.080871 2.740234 3.368393 4.350562 4.497561 5.668997 5.296817 5.407757 5.154570 2.861519 5.219805 4.256736 6.681043 6.093987 7.869786 7.377705 8.180828 4.972977 0.000000 4.725965 2.616649 2.095157 2.517446 4.119978 1.103208 2.164590 2.703591 4.370157 3.389647 2.652514 3.009925 3.817348 5.185903 3.741425 4.398561 5.690327 4.126327 6.162563 5.506762 5.888186 5.858305 7.051008 7.026027 7.560094 4.504940 1.781994 0.000000 5.272953 2.971016 2.656055 2.860927 4.245485 2.167356 1.105102 2.188488 4.508512 3.700788 2.989612 2.817186 4.256829 4.653502 4.222121 5.274914 5.748492 4.433296 6.251023 5.691317 5.473191 4.759099 6.262877 5.648902 6.345465 5.095861 3.091727 2.561728 0.000000 6.291433 4.277027 2.859110 3.459488 4.842576 2.196970 1.107055 2.168670 4.519243 3.378612 3.834657 4.068479 4.611768 5.465949 5.497976 5.902151 5.523540 3.519960 5.613034 4.744156 6.565464 5.356909 7.421470 6.376545 7.343485 5.747091 2.511951 3.087722 1.774972 0.000000 4.565317 5.165924 4.668650 2.164556 6.650551 3.517440 2.177650 1.121077 6.708458 5.614497 5.311830 2.774706 2.793780 7.140097 4.199719 4.216847 7.863274 5.884618 8.067567 7.181799 7.935801 7.144725 8.659704 7.940648 8.666485 7.445062 3.903650 3.729113 2.489780 2.492553 0.000000 4.837025 5.285138 4.249971 2.098306 6.557967 2.856099 2.179196 1.108728 6.380580 5.082965 5.220238 3.413942 2.592680 7.397431 4.577705 4.012504 7.484055 5.102987 7.504783 6.438897 8.305533 7.568036 9.254476 8.598489 9.392478 7.228803 2.750676 3.099028 3.096150 2.468846 1.789863 0.000000 3.425150 2.777398 3.764306 2.132744 5.069279 3.094435 2.697447 2.737977 5.793212 5.134264 3.584149 1.104909 3.402126 5.472782 2.152903 3.849396 7.170044 6.065949 7.874298 7.395391 5.815614 5.978192 6.591432 6.735198 7.020773 5.588993 4.046689 2.584151 2.183396 3.731949 3.121926 3.749017 0.000000 2.792394 4.560906 5.290432 2.159953 6.755115 4.363173 3.478201 2.776972 7.363049 6.580244 5.300610 1.119466 2.760961 7.035753 2.181555 3.328952 8.695698 7.313605 9.275591 8.660564 7.380030 7.326711 7.975567 7.926108 8.237924 7.354935 5.129187 3.973501 3.100787 4.324032 2.595151 3.748895 1.805886 0.000000 2.762322 6.348976 6.361616 2.163922 8.364669 5.014734 4.241135 2.765152 8.633561 7.525631 6.843850 2.759115 1.120126 8.971674 3.303293 2.174963 9.901096 7.864663 10.174006 9.249217 9.520216 9.256250 10.289240 10.045461 10.540800 8.930746 5.276471 4.662497 4.536578 4.888670 2.635082 2.984929 3.782852 2.603913 0.000000 3.429948 6.271442 5.841427 2.121468 8.057404 4.384527 4.058406 2.664103 8.130088 6.895200 6.563134 3.399949 1.107417 8.940636 3.855156 2.172971 9.338362 7.054254 9.467207 8.429475 9.610876 9.336646 10.575814 10.327275 10.913604 8.528188 4.306050 4.028212 4.715477 4.673784 3.118439 2.314997 4.232291 3.772336 1.800420 0.000000 2.063734 4.554806 6.063051 3.441022 7.082188 5.359149 5.122359 4.658913 8.031847 7.477445 5.661714 2.187238 3.844950 7.388216 1.102082 3.329578 9.430318 8.450385 10.232524 9.794165 7.328081 8.062584 7.950774 8.632678 8.585361 7.344408 6.167193 4.533674 4.695897 6.167231 4.881378 5.513301 2.536463 2.479602 4.087372 4.886883 0.000000 2.123767 3.957658 5.121219 2.762879 6.394656 4.318862 4.535999 4.130796 7.196837 6.524387 4.912141 2.175105 3.283006 7.056614 1.111191 2.677512 8.588525 7.417820 9.297218 8.779137 7.158209 7.887769 8.061549 8.716126 8.800670 6.535294 4.957280 3.308995 4.423500 5.637685 4.744799 4.768689 2.449968 3.098620 3.997029 4.079734 1.807246 0.000000 2.122133 5.823321 6.137259 2.750424 7.969261 4.911874 5.087519 4.101379 8.396848 7.395639 6.445677 3.276730 2.176463 8.873127 2.671761 1.111933 9.712975 7.897092 10.112099 9.293012 9.227749 9.594907 10.231730 10.564369 10.864572 8.160017 5.065863 4.043034 5.451449 6.030639 4.749917 4.200940 4.048930 4.005653 3.096183 2.484953 3.660349 2.464676 0.000000 2.062746 7.165610 7.488159 3.442988 9.387760 6.169028 5.943218 4.636378 9.798870 8.742136 7.830393 3.861525 2.191241 10.154831 3.332020 1.102851 11.117580 9.163662 11.465936 10.572892 10.511670 10.729070 11.387819 11.589060 11.904337 9.694408 6.329674 5.450886 6.261854 6.779483 4.911361 4.701576 4.888581 4.125509 2.480804 2.554634 4.114109 3.664216 1.810774 0.000000 10.971111 5.480043 4.493550 8.741795 2.961235 5.911797 6.641174 8.154265 2.172564 3.442487 4.361997 8.800845 10.162905 3.288274 9.671418 10.896270 1.095573 3.960692 2.190570 3.453746 4.314853 3.392574 5.198720 4.461881 5.264525 3.165186 6.160428 6.527506 6.517077 6.460675 8.748059 8.473169 7.831058 9.401296 10.778973 10.289249 9.998753 9.235684 10.533314 11.963145 0.000000 8.342811 5.234313 2.877276 5.561635 4.586183 2.968564 3.598528 4.626937 3.471718 2.191434 4.218941 6.420948 6.618415 5.722593 7.527036 7.684980 3.959749 1.094615 3.458428 2.187982 7.012989 5.799570 8.142155 7.123167 8.195072 5.207969 2.351982 3.943214 4.347892 3.132673 5.348017 4.353895 5.967491 7.030935 7.240727 6.312907 8.315549 7.231603 7.387581 8.559436 5.055274 0.000000 11.916634 7.054157 5.301943 9.340385 4.826760 6.412603 7.087523 8.492503 3.426327 3.897787 5.802550 9.762440 10.622044 5.447446 10.790569 11.551662 2.183246 3.454028 1.094990 2.177216 6.670603 5.253211 7.554625 6.337094 7.413375 5.173251 6.259898 7.251519 7.297545 6.601835 9.078323 8.510616 8.956168 10.343930 11.226397 10.500557 11.316707 10.385689 11.183339 12.537347 2.522367 4.355944 0.000000 10.801896 6.951066 4.703789 8.036579 5.410153 5.300068 5.891009 7.048992 3.912164 3.412399 5.740155 8.786502 9.123511 6.357183 9.898955 10.185146 3.448825 2.174540 2.176002 1.095824 7.712361 6.199679 8.737539 7.435597 8.621149 5.927066 4.802987 6.251416 6.439017 5.262272 7.652649 6.795488 8.204784 9.355885 9.711510 8.801178 10.611014 9.557572 9.849237 11.065014 4.355369 2.509639 2.500670 0.000000 8.654293 3.264351 4.714409 7.547553 2.733546 5.856375 6.445880 7.659470 4.181199 5.103103 3.366943 6.860159 8.955624 2.177157 7.189554 9.173132 4.971890 6.473022 6.367186 6.995820 1.096223 3.435326 2.176574 3.915964 3.441305 2.433764 6.712231 5.758352 5.777007 6.946217 8.189182 8.437992 5.785773 7.436529 9.523445 9.534620 7.049176 6.763683 8.886035 10.260503 4.743446 7.270315 7.112554 8.090986 0.000000 9.497547 4.408987 3.842084 7.277863 2.785694 5.021457 5.027519 6.534844 2.678301 3.391856 3.566021 7.076485 8.727395 2.179730 8.189317 9.623820 2.972703 4.197106 3.850419 4.372278 3.436665 1.095907 3.919073 2.176351 3.442280 3.759884 5.646551 5.720398 4.536115 4.776400 6.792739 7.117435 6.093505 7.363803 9.070166 9.056698 8.373320 8.096590 9.570841 10.673025 3.125959 5.030098 4.520821 5.294684 4.342888 0.000000 10.018949 5.156843 6.672405 9.111451 4.718937 7.753396 7.952410 9.135824 5.998435 6.994228 5.373491 8.179307 10.497666 3.447760 8.561310 10.759932 6.553052 8.300991 7.931315 8.696716 2.175403 3.918929 1.095758 3.438071 2.180108 4.734503 8.705364 7.740492 7.064607 8.340846 9.408653 10.043902 7.118503 8.467380 10.858869 11.208144 8.169212 8.382614 10.666355 11.811739 6.109792 9.122169 8.531774 9.763090 2.502438 5.014823 0.000000 10.740578 5.938478 6.079269 8.874344 4.746845 7.132977 6.838865 8.200287 5.065492 5.858603 5.492910 8.345780 10.288167 3.446802 9.402001 11.131964 5.205038 6.675439 6.101011 6.767119 3.915834 2.175551 3.437803 1.096018 2.179259 5.534598 7.903224 7.701597 6.076067 6.628923 8.204650 8.948577 7.355643 8.386017 10.446680 10.789750 9.321041 9.478160 11.230130 12.156706 4.966798 7.454002 6.535118 7.607440 5.011965 2.501088 4.346303 0.000000 10.988768 6.245708 7.212806 9.698153 5.468862 8.279853 8.122216 9.374516 6.339946 7.293931 6.197664 8.849206 11.098618 3.940423 9.580036 11.654800 6.652420 8.390192 7.835118 8.614966 3.443178 3.445000 2.181973 2.181865 1.095793 5.907268 9.201127 8.552849 7.195493 8.217612 9.421018 10.269921 7.816084 8.904863 11.281375 11.771012 9.243197 9.615657 11.727829 12.686675 6.207029 9.205255 8.306271 9.575693 4.347244 4.347350 2.514867 2.513572 0.000000 C21H24N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:25,23,24,19,20,7,21,22,17,18,8,6,12,13,15,16,14,9,10,5,11,4,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,24.1/rA:49OO1NNCCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s5;s3s9;s2s3s5;s4;s4;s5;s1s12;s1s13;s9;s10;s17;s18s19;s14;s14;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139423 0.1198590 0.0946771 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= 100278 LenC2= 16484 LenP2D= 50784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1072.76882683586 -1072.70136900296 0.067457832897 -1073.00353820463 -0.302169201676 -1073.03539919663 -0.031860991998 -1073.15524815512 -0.119848958482 -1073.16085415834 -0.005606003223 -1073.16162952181 -0.000775363469 -1073.16179117488 -0.000161653073 -1073.16180030648 -0.000009131602 -1073.16152950436 0.000270802118 -1073.16153693125 -0.000007426889 -1073.16153380176 0.000003129494 -1073.16153771059 -0.000003908829 -1073.16153779809 -0.000000087506 -1073.16153780261 -0.000000004513 -1073.16153780293 -0.000000000327 -1073.16153780290 0.000000000034 -1073.16153780 17 1.067736735500e+03 -6.711374841221e+03 2.463687309848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 402653184 MDV= 402469795 LenX= 402469795 LenY= 402380550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.05D+02 9.58D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.26D+02 2.07D+00. 147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.75D-01 5.03D-02. 147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.78D-04 8.66D-04. 93 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.01D-08 1.68D-05. 10 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 3.26D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.86D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.567 3.048 279.011 -12.322 15.937 175.425 422.538 -5.382 524.712 -32.742 56.214 331.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9130.700S Mon May 8 06:41:47 2017 -18.75087 -18.74579 -14.04935 -13.99188 -10.00506 -9.95575 -9.93695 -9.93403 -9.93128 -9.92968 -9.92590 -9.92122 -9.92119 -9.91925 -9.91699 -9.91628 -9.91506 -9.91139 -9.90982 -9.90618 -9.90575 -9.90540 -9.90443 -9.90380 -9.90325 -0.95993 -0.92454 -0.88921 -0.83758 -0.78833 -0.77586 -0.74096 -0.71207 -0.69167 -0.68316 -0.67789 -0.67326 -0.65063 -0.63292 -0.60049 -0.58027 -0.56476 -0.55532 -0.54546 -0.53647 -0.52563 -0.50979 -0.49470 -0.47705 -0.45877 -0.45109 -0.44345 -0.43262 -0.41880 -0.41586 -0.41363 -0.41059 -0.40554 -0.40421 -0.40032 -0.39549 -0.38367 -0.38099 -0.37274 -0.37101 -0.36533 -0.35579 -0.34945 -0.34611 -0.33735 -0.33456 -0.33034 -0.32663 -0.31929 -0.31801 -0.31126 -0.30875 -0.30478 -0.29978 -0.29545 -0.29170 -0.26836 -0.24939 -0.23571 -0.22723 -0.22454 -0.20811 -0.19625 -0.19313 -0.16727 -0.05584 -0.04770 -0.03849 -0.03619 -0.01029 0.05829 0.07261 0.07918 0.08455 0.08821 0.09460 0.09677 0.09807 0.09984 0.10562 0.11288 0.11797 0.11988 0.12579 0.12744 0.13261 0.13439 0.13654 0.14028 0.14246 0.14851 0.15059 0.15536 0.15969 0.16372 0.16795 0.17526 0.17825 0.17985 0.18542 0.18698 0.19168 0.19426 0.20241 0.20548 0.20565 0.20850 0.21547 0.22163 0.22454 0.22937 0.23322 0.23700 0.24272 0.25443 0.25659 0.26057 0.27014 0.27339 0.27679 0.28097 0.28985 0.29413 0.29872 0.30582 0.31154 0.31319 0.32252 0.32379 0.32852 0.33153 0.33748 0.34241 0.34844 0.35183 0.35539 0.35688 0.36113 0.36514 0.36849 0.37557 0.37743 0.37969 0.38350 0.38562 0.39180 0.39559 0.39740 0.40684 0.41113 0.41808 0.42212 0.42535 0.43131 0.43496 0.44031 0.44189 0.45433 0.45880 0.46601 0.47922 0.47992 0.48979 0.49234 0.49977 0.50670 0.51525 0.51748 0.52900 0.53542 0.55059 0.55495 0.58373 0.59449 0.60858 0.61603 0.62210 0.62432 0.62913 0.63978 0.64937 0.67001 0.68484 0.69165 0.70579 0.71514 0.71947 0.73499 0.75309 0.76385 0.78889 0.80368 0.82342 0.83353 0.85707 0.86380 0.87372 0.88152 0.89606 0.90577 0.91392 0.91743 0.92145 0.92926 0.93416 0.93952 0.95617 0.96769 0.97353 0.98226 0.99041 1.00539 1.02032 1.03099 1.03468 1.04564 1.05689 1.07496 1.07879 1.09023 1.10362 1.12293 1.13248 1.14020 1.15214 1.16081 1.16422 1.17286 1.18300 1.20375 1.21278 1.23141 1.23608 1.26183 1.27091 1.28538 1.29961 1.31314 1.35092 1.41587 1.46209 1.47385 1.49395 1.49833 1.52861 1.57992 1.71281 1.73191 22.28139 22.38692 22.46578 22.47787 22.52006 22.54349 22.55544 22.56332 22.56798 22.58325 22.59018 22.62459 22.65102 22.66029 22.66473 22.67223 22.68021 22.68800 22.72511 22.78044 22.78606 31.53596 31.53767 41.53122 41.56830 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.247004 -0.229050 -0.193764 -0.108961 -0.452072 -0.394752 -0.447020 -0.338989 0.231246 0.247847 0.097509 -0.361161 -0.333243 0.496170 -0.327694 -0.317818 -0.395982 -0.350676 -0.258011 -0.222171 -0.399460 -0.382176 -0.234018 -0.237836 -0.241969 0.270243 0.207947 0.281933 0.247745 0.220715 0.197578 0.201278 0.256247 0.191542 0.190342 0.204208 0.216641 0.197771 0.189754 0.211928 0.254117 0.241021 0.229386 0.225853 0.238712 0.247180 0.225833 0.224900 0.228182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.247004 -0.229050 -0.193764 -0.108961 -0.181829 0.095128 0.021440 0.059867 0.231246 0.247847 0.097509 0.086628 0.061307 0.496170 0.086717 0.083864 -0.141865 -0.109655 -0.028625 0.003682 -0.160748 -0.134996 -0.008185 -0.012936 -0.013788 0.00000 -7.55151809e-01 1.40045199e+00 6.37938515e-01 2.64567477e+02 3.04792879e+00 2.79011131e+02 -1.23215177e+01 1.59369534e+01 1.75424807e+02 -6.5450 -1.0922 0.0004 0.0004 0.0006 6.4976 15.1577 20.5594 25.1623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7540 20.1956 24.8285 29.5403 51.9678 62.1057 67.0569 86.2556 116.7888 135.1074 177.3978 217.5332 229.7260 239.9137 247.6941 257.7815 270.0752 293.0737 307.3379 338.9222 364.7565 394.0402 403.9512 408.4322 435.9959 468.3299 472.0863 484.8962 496.2661 500.0549 561.0662 586.8171 596.7544 615.8442 634.2017 652.5220 687.9969 703.7622 721.4879 724.6451 747.8865 759.6951 770.8338 805.7383 814.7257 832.7130 844.2769 853.9667 865.0483 869.7972 880.0753 903.9246 914.9542 931.4790 941.6958 961.2638 977.6142 979.7825 991.1146 995.9583 1021.0009 1027.5555 1027.8073 1030.9844 1054.9270 1055.9639 1069.4105 1074.7420 1081.7351 1087.9064 1103.3373 1111.3887 1139.8576 1145.8886 1167.2598 1171.8550 1173.1654 1179.2684 1191.7688 1192.7890 1197.4940 1204.9803 1231.1193 1247.3077 1263.4501 1268.2290 1274.4966 1288.4548 1297.4595 1314.1684 1323.6196 1329.6585 1331.4197 1341.5440 1342.5280 1362.6520 1369.9174 1372.6552 1382.4869 1386.9231 1406.9477 1441.0450 1445.7901 1451.6124 1453.0612 1454.9249 1460.2443 1467.8637 1473.6465 1480.2626 1482.2159 1486.5926 1592.9066 1600.0274 1611.8842 1621.5533 1644.5708 2841.5801 2859.3898 2871.0435 2951.7521 2961.5711 2984.0045 2994.8238 3000.4898 3015.3604 3017.5106 3043.7879 3054.7058 3078.0388 3084.5832 3088.2587 3122.2517 3127.5110 3129.8832 3138.7324 3139.4360 3148.4899 3152.2179 3164.1595 3167.2553 4.6166 5.6723 3.9988 4.3497 4.0631 4.3720 4.4906 4.2749 7.2627 4.1262 4.2155 2.4143 3.8166 3.3732 2.0609 4.2210 3.1670 2.8898 2.3166 4.9285 4.6873 2.0888 2.8208 3.6121 3.8822 2.9293 5.2711 4.3573 4.4653 4.3394 3.6595 2.0562 4.9632 6.0231 4.6894 5.5497 5.3768 1.9621 2.1267 2.1484 2.3995 1.5508 1.8599 3.6759 2.6743 2.7195 1.5819 1.2657 1.6488 2.0736 3.1373 2.5837 2.5934 1.7307 1.4115 2.4490 1.3447 1.3699 5.7309 1.3198 2.1565 2.2437 2.2251 2.3167 4.2312 2.4769 2.2175 2.6344 2.0386 2.1860 2.3855 2.3608 2.7624 1.8866 1.2322 1.3528 1.1210 1.6535 1.1266 1.3643 1.3220 1.4188 1.2737 1.5350 1.6446 1.9114 1.5045 1.2581 1.2970 1.3753 1.9478 1.3438 1.3056 1.4616 1.8469 1.4379 1.3921 1.3121 8.2099 1.4200 4.2640 2.2189 1.0810 1.0907 1.1328 2.1893 1.1278 1.0963 1.1014 2.4760 1.2077 2.5487 6.2628 7.2260 6.2761 7.6051 10.0601 1.0708 1.0702 1.0686 1.0665 1.0670 1.0816 1.0853 1.0642 1.0626 1.0885 1.0916 1.0972 1.0966 1.1039 1.0972 1.0845 1.0877 1.0853 1.0908 1.0915 1.0966 1.0945 1.1016 1.1003 0.0006 0.0014 0.0015 0.0022 0.0065 0.0099 0.0119 0.0187 0.0584 0.0444 0.0782 0.0673 0.1187 0.1144 0.0745 0.1653 0.1361 0.1462 0.1289 0.3336 0.3674 0.1911 0.2712 0.3550 0.4348 0.3785 0.6921 0.6036 0.6479 0.6393 0.6787 0.4172 1.0414 1.3459 1.1113 1.3922 1.4995 0.5726 0.6522 0.6647 0.7908 0.5273 0.6511 1.4060 1.0459 1.1111 0.6644 0.5438 0.7270 0.9243 1.4317 1.2438 1.2791 0.8847 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