Gaussian 09 GINC-KIMIK2026 CBGUSER 000103523 EM64L-G09RevD.01 29-Jul-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 277.1724609999998 0 1 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12679.inp" -scrdir="/scratch/" chk=000103523.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 000103523 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 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 4 9 10 6 7 8 5 14 22 6 23 24 25 26 11 27 28 12 29 30 15 31 32 16 33 34 13 35 36 13 37 38 39 40 17 18 41 42 43 44 45 46 19 47 20 48 21 49 21 50 51 1.4836 1.8277 1.7687 1.7686 1.4626 1.4696 1.4696 1.538 1.5156 1.0978 1.5295 1.0888 1.0927 1.0933 1.0986 1.5296 1.0969 1.0981 1.5293 1.0978 1.0929 1.514 1.0922 1.0961 1.5141 1.0924 1.0948 1.5245 1.0959 1.0975 1.5245 1.0961 1.0975 1.0969 1.0954 1.3831 1.3831 1.0933 1.0942 1.0944 1.0943 1.0943 1.0935 1.3948 1.086 1.3949 1.083 1.3947 1.0861 1.395 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 A95 A96 A97 A98 A99 2 2 2 4 4 9 6 6 7 1 1 1 5 5 14 4 4 4 6 6 23 3 3 3 5 5 25 3 3 3 11 11 27 3 3 3 12 12 29 1 1 1 15 15 31 1 1 1 16 16 33 7 7 7 13 13 35 8 8 8 13 13 37 11 11 11 12 12 39 4 4 17 9 9 9 41 41 42 10 10 10 44 44 45 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 4 9 10 9 10 10 7 8 8 5 14 22 14 22 22 6 23 24 23 24 24 5 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 17 18 18 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 21 49 49 21 50 50 20 51 51 111.3139 114.5857 114.5815 104.2804 104.2828 106.7981 110.475 110.4748 111.1906 112.2472 111.9838 106.3792 110.6282 107.5473 107.7607 112.1118 104.9454 114.1146 108.4273 111.1442 105.5316 110.2378 108.1848 110.8292 111.1683 109.7298 106.6289 111.1504 109.8834 110.8477 107.9847 109.5732 107.2817 111.1475 111.1397 112.2992 109.7835 104.4206 107.7911 112.4221 113.4511 107.7562 110.6449 106.836 105.2046 112.4254 111.7709 109.4261 107.3361 108.6272 107.0609 111.3173 109.7477 109.5621 109.7031 109.455 106.9545 111.3379 109.7997 109.6287 109.6269 109.4043 106.9404 110.4529 109.4955 110.0968 109.4972 110.1072 107.1271 119.1358 119.1425 121.7217 111.1527 111.0412 110.4416 107.8879 107.9645 108.2319 110.4456 110.8505 111.2947 108.3538 107.8128 107.9649 119.1398 121.3642 119.4961 119.1364 124.0985 116.7281 119.9995 120.0005 120.0 119.9955 120.0487 119.9538 120.007 120.0012 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 9 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 14 14 14 22 22 22 1 1 5 5 22 22 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 4 4 18 18 4 4 17 17 14 14 47 47 14 14 48 48 17 17 49 49 18 18 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 14 22 5 14 22 5 14 22 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 5 25 26 5 25 26 11 27 28 11 27 28 12 29 30 12 29 30 6 23 24 6 23 24 6 23 24 17 18 17 18 17 18 3 25 26 3 25 26 3 25 26 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 19 47 19 47 20 48 20 48 21 49 21 49 21 50 21 50 20 51 20 51 19 51 19 51 -178.9282 55.9288 -61.5572 -54.8622 179.9949 62.5089 57.0092 -68.1337 174.3803 51.9778 178.4722 -65.4818 -69.9545 56.5399 172.5859 -179.9996 -53.5052 62.5408 68.0238 -171.1835 -52.7693 -170.0446 -49.252 69.1622 -60.0012 60.7915 179.2056 -175.2898 -53.5402 63.0273 61.2552 -176.9953 -60.4278 177.9955 58.5251 -59.8839 -58.965 -178.4354 63.1556 -178.0053 59.4021 -61.4383 58.955 -63.6376 175.522 172.7704 55.2804 -59.7519 -61.3458 -178.8358 66.1319 56.098 -61.392 -176.4243 -83.9477 96.031 150.0209 -30.0004 32.7082 -147.3131 179.9278 59.9642 -57.7393 -64.6814 175.355 57.6515 50.8799 -69.0837 173.2128 55.8161 177.4581 -65.3884 176.4131 -61.9449 55.2087 -67.0414 54.6007 171.7542 -55.8051 -177.4 65.394 67.5673 -54.0277 -171.2336 -177.1067 61.2983 -55.9076 65.6667 -54.4473 -174.5217 -62.323 177.5631 57.4887 -176.3286 63.5574 -56.517 -174.2966 -54.191 65.987 62.3942 -177.5002 -57.3222 -53.0453 67.0602 -172.7618 -52.3244 68.3338 -174.1376 -173.9924 -53.3342 64.1945 68.9426 -170.3992 -52.8706 52.3278 -68.3294 174.1348 174.0232 53.3661 -64.1697 -69.0022 170.3406 52.8048 179.9878 0.0326 0.0097 -179.9455 -179.9842 -2.2713 -0.006 177.7069 -0.0099 -179.9588 179.9462 -0.0028 0.0026 179.4958 -177.877 1.6162 0.0067 -179.8768 179.9556 0.0721 -0.003 179.8805 -179.4967 0.3868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18145 NPrTT= 88940 LenC2= 16065 LenP2D= 49248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.23D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00295 0.00376 0.00456 0.00552 0.00587 0.00642 0.00664 0.00702 0.00898 0.01020 0.01206 0.01642 0.01852 0.02157 0.02157 0.02158 0.02159 0.02190 0.02237 0.02276 0.02301 0.02317 0.03157 0.03589 0.03927 0.04104 0.04162 0.04271 0.04349 0.04534 0.04556 0.04775 0.04981 0.04993 0.05085 0.05199 0.05305 0.05556 0.05612 0.05613 0.05640 0.05758 0.05776 0.05944 0.06142 0.06339 0.06551 0.06750 0.06774 0.07190 0.07932 0.08012 0.08041 0.08331 0.08386 0.08565 0.08588 0.09086 0.09260 0.09340 0.09515 0.11986 0.12173 0.12240 0.12270 0.12438 0.13036 0.15306 0.15448 0.15888 0.15984 0.15997 0.15999 0.16000 0.16000 0.16004 0.16008 0.16024 0.16063 0.16162 0.16292 0.17014 0.18082 0.18826 0.19416 0.21046 0.21171 0.21876 0.21996 0.22019 0.22598 0.23315 0.23588 0.25165 0.25991 0.26037 0.28166 0.28747 0.29114 0.29133 0.29432 0.29713 0.30293 0.30979 0.31279 0.32356 0.33829 0.33886 0.33915 0.33955 0.33968 0.33979 0.34030 0.34054 0.34122 0.34134 0.34172 0.34222 0.34261 0.34317 0.34321 0.34330 0.34349 0.34440 0.34475 0.34493 0.34532 0.34561 0.34615 0.34719 0.34822 0.35208 0.35266 0.35270 0.35295 0.35509 0.35804 0.36078 0.39354 0.42401 0.43308 0.46533 0.47000 0.48389 0.49167 0.68617 RFO step: Lambda=-3.25285361D-07. 1 2 3 0.00199935 0.00000298 0.00000000 0.00000170 0.00000017 0.00000017 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 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-0.00005 -0.00009 -0.00011 -0.00004 -0.00008 -0.00010 -0.00005 -0.00008 -0.00010 0.00050 0.00067 0.00002 0.00019 -0.00061 -0.00078 -0.00013 -0.00029 0.00014 0.00000 -0.00004 -0.00018 0.00008 0.00018 0.00024 0.00034 -0.00019 -0.00022 -0.00005 -0.00008 0.00008 0.00011 -0.00002 0.00001 3.06695 3.66613 3.58729 3.57951 2.80148 2.81220 2.80940 2.91873 2.88254 2.09668 2.92437 2.09035 2.09027 2.08797 2.12076 2.91399 2.09014 2.12247 2.91474 2.12404 2.08812 2.91328 2.08796 2.08983 2.91550 2.08998 2.08810 2.92008 2.09196 2.09240 2.91971 2.09224 2.09227 2.09752 2.09074 2.68615 2.68413 2.08992 2.08743 2.08777 2.08788 2.08659 2.08904 2.66685 2.06957 2.67092 2.07147 2.67269 2.07068 2.67120 2.07148 2.07082 1.95640 1.93600 1.97736 1.87017 1.85923 1.85814 1.95392 1.97105 1.93732 1.96572 1.88558 1.77648 2.03002 1.90024 1.88738 1.95420 1.90732 1.94968 1.90184 1.88998 1.85783 1.96783 1.88172 1.95328 1.89670 1.89966 1.86076 1.94066 1.88806 1.93871 1.92181 1.90087 1.87258 1.94325 1.93055 1.90200 1.90297 1.91286 1.87076 1.94380 1.91580 1.83253 1.96137 1.92602 1.87888 1.93574 1.89659 1.85462 1.95526 1.93245 1.88558 1.93256 1.90867 1.89754 1.93266 1.91129 1.88003 1.93262 1.90780 1.89851 1.93201 1.91203 1.87980 1.91868 1.90872 1.93031 1.90837 1.92996 1.86694 2.07484 2.14072 2.06675 1.95190 1.92243 1.93176 1.88704 1.87936 1.88941 1.92707 1.92228 1.95450 1.89423 1.88204 1.88193 2.10846 2.08002 2.09425 2.10795 2.09903 2.07616 2.09996 2.08809 2.09510 2.09946 2.08873 2.09500 2.08365 2.10046 2.09907 -2.95718 1.05973 -0.92520 -0.82935 -3.09562 1.20263 1.15401 -1.11227 -3.09720 1.00490 -3.09481 -1.07968 -1.13567 1.04781 3.06294 -3.11977 -0.93629 1.07884 0.74848 2.90509 -1.35285 2.90752 -1.21906 0.80619 -1.38410 0.77250 2.79775 -2.78449 -0.69078 1.35012 1.29676 -2.89272 -0.85182 3.03575 0.92341 -1.12745 -1.02723 -3.13957 1.09275 -3.04688 1.11749 -0.93489 1.02551 -1.09331 3.13751 2.94000 0.83122 -1.21994 -1.15329 3.02112 0.96996 0.98334 -1.12544 3.10659 -1.25676 1.83940 2.79655 -0.39048 0.65320 -2.53383 3.07707 0.99202 -1.02795 -1.09416 3.10398 1.08401 0.91988 -1.16517 3.09804 0.99154 3.12585 -1.10894 3.08395 -1.06493 0.98347 -1.15040 0.98391 3.03231 -0.98716 -3.12011 1.11488 1.14765 -0.98529 -3.03349 -3.09279 1.05745 -0.99075 1.18913 -0.90976 -2.99855 -0.96867 -3.06755 1.12683 -3.06596 1.11834 -0.97045 -2.99792 -0.90620 1.18783 1.16271 -3.02876 -0.93473 -0.94344 1.14827 -3.04088 -0.94457 1.15082 -3.08073 -3.06480 -0.96942 1.08222 1.14769 -3.04011 -0.98847 0.94146 -1.15414 3.07783 3.06020 0.96460 -1.08662 -1.15251 3.03508 0.98386 3.11394 0.00502 0.01584 -3.09307 -3.11449 0.03788 -0.01813 3.13424 -0.00355 -3.13640 3.10510 -0.02775 0.00816 -3.13270 3.13911 -0.00175 -0.00677 3.13808 3.12604 -0.01229 0.00449 -3.14036 -3.13784 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000022 0.009749 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.140495e-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 R49 R50 R51 R52 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 4 9 10 6 7 8 5 14 22 6 23 24 25 26 11 27 28 12 29 30 15 31 32 16 33 34 13 35 36 13 37 38 39 40 17 18 41 42 43 44 45 46 19 47 20 48 21 49 21 50 51 1.6232 1.9397 1.8985 1.8943 1.4823 1.488 1.4865 1.5446 1.5253 1.1095 1.5475 1.1061 1.1061 1.1049 1.1222 1.542 1.106 1.1232 1.5424 1.124 1.105 1.5416 1.1049 1.1059 1.5428 1.1059 1.105 1.5452 1.107 1.1072 1.545 1.1072 1.1072 1.1099 1.1064 1.4213 1.4204 1.1059 1.1046 1.1048 1.1048 1.1042 1.1055 1.4112 1.0952 1.4133 1.0962 1.4143 1.0957 1.4136 1.0962 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 4 4 9 6 6 7 1 1 1 5 5 14 4 4 4 6 6 23 3 3 3 5 5 25 3 3 3 11 11 27 3 3 3 12 12 29 1 1 1 15 15 31 1 1 1 16 16 33 7 7 7 13 13 35 8 8 8 13 13 37 11 11 11 12 12 39 4 4 17 9 9 9 41 41 42 10 10 10 44 44 45 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 4 9 10 9 10 10 7 8 8 5 14 22 14 22 22 6 23 24 23 24 24 5 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 17 18 18 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 21 49 49 21 50 50 20 51 51 112.093 110.9591 113.2747 107.1348 106.5548 106.4371 111.9785 112.9498 111.0061 112.6357 108.0446 101.7891 116.2959 108.8741 108.1374 111.9642 109.2871 111.7138 108.9619 108.292 106.4384 112.7543 107.8221 111.9202 108.6732 108.834 106.6019 111.1919 108.1862 111.0857 110.1085 108.9049 107.2855 111.3356 110.6182 108.9876 109.0269 109.6012 107.1771 111.4052 109.738 104.9906 112.3755 110.3493 107.6584 110.88 108.6706 106.2682 112.0338 110.7235 108.0489 110.7235 109.3612 108.7242 110.728 109.5113 107.7196 110.7232 109.3163 108.7787 110.6892 109.5554 107.7064 109.9371 109.3589 110.5998 109.339 110.5773 106.9685 118.8891 122.645 118.4153 111.8362 110.1601 110.6743 108.1229 107.6748 108.2497 110.4137 110.1274 111.9788 108.5379 107.8398 107.8304 120.808 119.182 119.9838 120.7769 120.2681 118.9521 120.3181 119.6396 120.0403 120.2894 119.6765 120.0341 119.3842 120.3462 120.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 9 9 9 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 14 14 14 22 22 22 1 1 5 5 22 22 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 4 4 18 18 4 4 17 17 14 14 47 47 14 14 48 48 17 17 49 49 18 18 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 14 22 5 14 22 5 14 22 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 5 25 26 5 25 26 11 27 28 11 27 28 12 29 30 12 29 30 6 23 24 6 23 24 6 23 24 17 18 17 18 17 18 3 25 26 3 25 26 3 25 26 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 19 47 19 47 20 48 20 48 21 49 21 49 21 50 21 50 20 51 20 51 19 51 19 -169.5513 60.608 -53.1234 -47.6051 -177.4458 68.8228 66.0078 -63.8329 -177.5643 57.8223 -177.0746 -61.6257 -64.8315 60.2716 175.7205 -178.5241 -53.4209 62.028 42.8413 166.3955 -77.5461 166.5519 -69.8939 46.1646 -79.3591 44.1951 160.2535 -159.4286 -39.4595 77.4693 74.3658 -165.6651 -48.7364 173.8814 52.8511 -64.6568 -58.8616 -179.892 62.6001 -174.5042 64.1024 -53.4882 58.772 -62.6213 179.788 168.4249 47.6053 -69.9152 -66.0965 173.0839 55.5634 56.308 -64.5115 177.968 -72.0486 105.3199 160.1821 -22.4494 37.392 -145.2395 176.372 56.8943 -58.8231 -62.6202 177.9022 62.1847 52.7663 -66.7113 177.5713 56.7998 179.0789 -63.5509 176.6953 -61.0255 56.3446 -65.9274 56.3517 173.7219 -56.5684 -178.7687 63.8712 65.7481 -56.4522 -173.8122 -177.2246 60.5751 -56.7849 68.0576 -52.213 -171.8893 -55.5602 -175.8307 64.4929 -175.7296 63.9998 -55.6765 -171.7397 -51.892 68.0808 66.6589 -173.4934 -53.5206 -54.0369 65.8108 -174.2164 -54.1125 65.942 -176.5077 -175.5898 -55.5353 62.015 65.7678 -174.1776 -56.6274 53.9444 -66.1222 176.3529 175.3385 55.2719 -62.253 -66.0315 173.9019 56.377 178.3871 0.2497 0.9063 -177.2311 -178.4119 2.2151 -1.0316 179.5954 -0.211 -179.7021 177.9116 -1.5795 0.4631 -179.5008 179.8443 -0.1196 -0.3774 179.8109 179.1116 -0.7001 0.2524 -179.9357 -179.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1724609999998 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3437455 0.1784757 0.1367865 -9.90853 -9.90468 -9.90187 -9.89778 -9.89675 -9.89531 -9.89416 -9.89372 -9.89262 -9.89199 -9.89091 -9.89006 -9.88919 -9.88456 -9.88350 -9.88330 -6.38650 -4.60285 -4.60059 -4.60048 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0.00027 0.01484 0.06278 0.01876 0.23749 -0.07567 -0.07955 -0.00802 0.02178 -0.02731 0.16218 0.27542 0.43339 0.33444 -0.21710 -0.05137 -0.07757 -0.13076 -0.35286 -0.13871 -0.41085 -0.14890 0.36680 -0.10128 0.16507 -0.09045 -0.32122 -0.11880 -0.04514 -0.08429 0.03389 0.21443 -0.15887 -0.17123 -0.01132 0.04116 -0.02951 0.19945 0.14054 -0.13200 0.00452 -0.12033 -0.14298 0.52696 0.09581 -0.46363 -0.76664 0.43901 -0.11789 -0.23485 -0.23982 0.14014 -0.23139 0.11366 -0.10601 -0.17416 0.19044 -0.21718 -0.06689 0.23497 0.42131 -0.40343 0.49662 -0.26804 0.84148 -0.26242 -0.14618 -0.35125 -0.41176 0.66908 0.64757 1.25956 -0.53984 1.71921 1.69537 -0.45278 0.18301 0.17293 0.02571 -0.35698 -0.33952 0.07667 0.06698 -0.29473 -0.14657 -0.54670 -0.24745 -0.11587 -0.23784 -0.16336 0.16548 -0.09254 -0.22824 -0.11350 -0.52733 -0.31081 -0.37240 0.43647 0.13618 0.08307 -1.30985 2.27708 -1.76159 0.86396 1.72101 -0.02245 -0.89506 0.74341 0.99058 -0.15714 -0.17999 -0.19977 0.04947 0.06323 -0.08100 -0.10025 -0.09109 -0.06404 -0.33426 0.34817 -0.13706 -0.26612 -0.66891 0.24010 0.46285 0.28802 0.08977 -0.09342 0.11253 -0.42093 0.16850 -0.37621 -0.23319 -0.10279 -0.34477 0.33496 -0.02289 0.83473 0.06218 0.34901 -0.34740 -0.50119 -0.31686 0.62823 -1.82422 0.27858 0.87766 -0.31033 0.38443 -1.03245 -0.09298 0.68895 1.06713 -0.95532 -0.00843 2.23156 -0.88836 1.51892 1.19113 1.19369 -0.05837 0.65208 -0.07745 0.56904 -0.04717 1.18179 -1.58352 -0.07003 -0.24390 -0.01876 0.00972 0.05238 0.02319 -0.10057 0.00884 0.00968 -0.11207 -0.02489 -0.03133 -0.05468 -0.01950 0.02967 -0.01302 -0.01212 -0.00514 -0.01393 -0.00250 -0.02586 0.01882 -0.08542 -0.02102 0.01528 -0.00945 0.00531 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.2331 0.9140 1.0083 4.4465 -154.1161 -126.9502 -132.3120 -6.3562 6.6741 1.7633 -16.3233 10.8425 5.4807 -6.3562 6.6741 1.7633 -129.7877 -63.5466 0.6009 10.2161 -60.7122 12.0700 4.5094 -24.7614 7.2551 14.1372 -7248.7146 -3242.9446 -1018.7519 -262.7852 32.2466 -179.9660 -46.3045 -28.4329 -3.3881 -1674.3636 -1311.3982 -727.7157 78.4092 -2.9261 -50.9859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1724609999998 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419906 0.1607286 0.1251173 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= 268 268 268 268 268 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 88940 LenC2= 15832 LenP2D= 48035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.02D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1173.18183983416 -1173.17768896879 0.004150865361 -1173.62202868038 -0.444339711581 -1173.54838952246 0.073639157913 -1173.80300361315 -0.254614090689 -1173.83326484152 -0.030261228364 -1173.83557052749 -0.002305685970 -1173.83627259436 -0.000702066876 -1173.83634808442 -0.000075490056 -1173.83635752024 -0.000009435822 -1173.83681218758 -0.000454667344 -1173.83681239361 -0.000000206023 -1173.83681277969 -0.000000386086 -1173.83681309659 -0.000000316894 -1173.83681311183 -0.000000015238 -1173.83681311286 -0.000000001038 -1173.83681311301 -0.000000000149 -1173.83681311300 0.000000000010 -1173.83681311 18 1.170463218560e+03 -6.628285635830e+03 2.343240908287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66543399e+00 3.59590122e-01 3.96690137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 15 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.089987290 -0.015434629 0.032677281 0.132162787 -0.009374401 -0.061381022 0.001605246 0.001483437 0.005166929 -0.023712942 -0.026336080 0.002284707 0.004060413 0.005668565 -0.017219264 0.003019246 0.001442996 0.012993435 -0.006464515 -0.003394386 0.011611853 -0.013034870 0.005743438 0.015627283 -0.012751328 0.045216909 -0.002965088 -0.001472240 -0.003458903 0.044326780 -0.002314636 -0.003025898 -0.000148910 -0.004918000 0.000479621 -0.001161733 -0.004183138 0.000781980 0.001039492 -0.011026487 0.037384333 -0.007676074 -0.002703143 0.000874948 -0.010466083 0.007779818 0.008212232 0.004841192 0.011362789 -0.008904584 -0.012562320 0.003297255 -0.016715493 0.020652020 0.007844396 -0.005141752 -0.008727305 -0.001442896 -0.006107513 0.009082340 0.004956256 -0.013344648 0.002541829 0.001175132 0.001674366 -0.006707387 -0.007409056 0.008625352 -0.001090532 -0.000142376 -0.004756308 0.006162825 0.003562101 -0.005695025 0.002290526 0.001570546 0.003042676 -0.015396686 0.006384514 -0.004167752 0.000674781 -0.002533918 0.000699511 -0.015252987 -0.001348612 0.002448881 -0.015478682 0.009861576 0.000339593 0.000190657 -0.006052565 -0.002118229 0.004881591 0.004419637 0.004595235 0.005046636 -0.008440113 -0.003310004 -0.000143594 0.001539249 -0.007205023 -0.002141810 -0.003616576 -0.006214624 -0.002873151 0.002520656 -0.001009886 0.005946472 -0.000968393 0.007528198 -0.001902284 0.002768663 -0.000998289 0.005908256 -0.002024866 0.001090832 -0.007890546 -0.007006979 0.000863793 0.002658102 -0.004780801 -0.004188015 -0.005987057 0.005826217 -0.000821682 -0.002553095 -0.002569938 0.005279465 -0.002444323 0.001369202 0.000376388 0.006143110 0.007124836 0.001465684 -0.001240077 -0.002657187 0.007643696 0.000570412 0.000848484 0.005267614 -0.003439533 -0.006494840 0.006323692 0.000901136 0.004396735 -0.002979584 -0.004151517 -0.001879022 -0.003472730 0.005647519 0.002480973 -0.006377997 0.001133897 0.132162787 0.016808724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1173.88961271849 -1173.88969533490 -0.000082616405 -1173.88968495494 0.000010379961 -1173.88969634190 -0.000011386965 -1173.89027816374 -0.000581821836 -1173.89027936261 -0.000001198872 -1173.89027909516 0.000000267447 -1173.89027944192 -0.000000346754 -1173.89027945532 -0.000000013404 -1173.89027945757 -0.000000002253 -1173.89027945784 -0.000000000266 -1173.89027945790 -0.000000000057 -1173.89027945792 -0.000000000022 -1173.89027946 13 1.168324872896e+03 -6.504976281293e+03 2.282967864586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.409440 -18.692456 -13.987098 -9.923225 -9.919491 -9.916668 -9.915909 -9.915253 -9.912424 -9.907631 -9.906512 -9.903488 -9.902886 -9.901736 -9.900292 -9.895818 -9.895733 -9.891330 -9.891247 -9.889860 -9.889161 -6.385058 -4.601351 -4.600510 -4.600204 -0.840162 -0.832280 -0.776702 -0.735833 -0.716192 -0.703547 -0.691491 -0.678264 -0.671157 -0.666603 -0.623501 -0.589301 -0.573526 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74217 1.22739 0.95301 1.02664 0.99627 0.32093 1.83421 1.83276 1.83367 0.16418 0.16440 0.16403 0.61102 0.61152 0.62051 0.10160 0.32743 0.25900 1.13245 0.85925 0.94185 1.01881 1.05737 1.19616 1.16688 0.36365 0.48093 0.46236 1.15938 0.83082 0.83184 0.76313 0.91110 0.90783 1.20551 0.05116 0.00626 0.37103 1.17416 0.81391 0.68823 0.84413 0.88347 0.89419 0.92184 0.11836 0.11849 0.29409 1.17422 0.81405 0.71899 0.64093 0.85684 0.91377 0.91633 0.07070 0.17726 0.16590 1.17428 0.81408 0.73135 0.63333 0.81724 0.93826 0.90243 0.00786 0.19121 0.17587 1.17429 0.81417 0.73270 0.61079 0.86405 0.87643 0.91333 0.06938 0.14270 0.18365 1.17426 0.81419 0.73160 0.61335 0.90628 0.83197 0.92264 0.08917 0.08550 0.18775 1.17407 0.81420 0.70881 0.73479 0.93770 0.93450 0.90105 0.20885 0.19144 0.10716 1.17406 0.81420 0.70872 0.72876 0.93285 0.92210 0.92127 0.19653 0.15580 0.12380 1.17424 0.81421 0.72442 0.61030 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74225 1.22727 0.95485 1.02596 0.99086 0.47566 1.83070 1.83022 1.83103 0.16478 0.16564 0.16501 0.57877 0.56798 0.58191 0.16820 0.35946 0.28988 1.13270 0.85913 0.95614 1.02937 0.98658 1.19646 1.12961 0.39802 0.51425 0.48311 1.15941 0.83085 0.82971 0.77038 0.89822 0.90017 1.20744 0.05715 0.02769 0.39175 1.17430 0.81397 0.69317 0.83708 0.85881 0.85806 0.91595 0.12252 0.10270 0.26785 1.17427 0.81409 0.71875 0.65166 0.84405 0.90774 0.91198 0.05470 0.17256 0.17254 1.17434 0.81414 0.72974 0.64535 0.80349 0.92961 0.89382 0.00920 0.17005 0.18663 1.17435 0.81420 0.73184 0.62586 0.86894 0.84027 0.91310 0.08966 0.11955 0.18966 1.17434 0.81420 0.73112 0.62986 0.88858 0.83790 0.89997 0.08619 0.10769 0.17992 1.17426 0.81426 0.70880 0.75095 0.91856 0.87626 0.88522 0.20290 0.20155 0.11380 1.17425 0.81426 0.70786 0.75602 0.89953 0.92918 0.85542 0.15458 0.19865 0.15017 1.17429 0.81423 0.72386 0.62346 0.86910 0.88600 0.90429 0.08052 0.13557 0.17970 1.17429 0.81423 0.72386 0.62468 0.86222 0.88910 0.90817 0.06864 0.14741 0.18704 1.17430 0.81428 0.72426 0.61313 0.88876 0.85449 0.91044 0.16860 0.05748 0.19265 1.17440 0.81391 0.75034 0.41840 0.85977 0.85482 0.86551 -0.03089 -0.08772 -0.10903 1.17423 0.81440 0.72236 0.69135 0.93485 0.92206 0.85060 0.22480 0.21184 0.11452 1.17423 0.81438 0.72261 0.69076 0.88334 0.90140 0.92126 0.15916 0.18082 0.20909 1.17440 0.81402 0.75484 0.55967 0.84381 0.89178 0.87475 0.11834 0.08921 0.24292 1.17437 0.81402 0.74857 0.56362 0.86609 0.88611 0.86537 0.22856 0.08250 0.18648 1.17442 0.81413 0.75536 0.52891 0.85944 0.88221 0.86242 0.19665 0.05431 0.11023 1.17441 0.81412 0.75339 0.53079 0.84734 0.88591 0.87244 0.09878 0.10549 0.17186 1.17442 0.81416 0.75478 0.53723 0.84779 0.89828 0.85660 0.12696 0.16159 0.07137 0.50710 0.21156 0.51741 0.26733 0.51261 0.26293 0.51634 0.24194 0.51071 0.31191 0.51745 0.26839 0.51052 0.32201 0.50981 0.32001 0.51971 0.27939 0.50846 0.26609 0.50611 0.23250 0.50778 0.26225 0.50597 0.21589 0.51382 0.29301 0.51220 0.28470 0.51391 0.29431 0.51223 0.28330 0.51299 0.29739 0.51560 0.26977 0.51153 0.27351 0.50535 0.23316 0.50935 0.26801 0.50944 0.27075 0.50468 0.23052 0.51094 0.27813 0.51243 0.21905 0.51784 0.24088 0.51601 0.25699 0.51658 0.25971 0.51604 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 P O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.049568 -0.685376 -0.072780 -0.644409 -0.422346 -0.356380 -0.367421 -0.349766 -0.646537 -0.639917 -0.391023 -0.399641 -0.398387 0.490485 -0.661012 -0.657068 -0.363730 -0.415700 -0.238065 -0.254543 -0.243184 0.281338 0.215256 0.224464 0.241713 0.177375 0.214162 0.167471 0.170176 0.200894 0.225456 0.261388 0.229975 0.278136 0.193174 0.203103 0.191773 0.204469 0.189621 0.214630 0.214960 0.261485 0.222636 0.219813 0.264795 0.210924 0.268526 0.241283 0.227001 0.223710 0.227523 0.00000 -1.68019704e+00 2.09161654e-01 5.33033665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2706 0.5316 1.3548 4.5118 -151.6581 -127.8987 -134.7334 -6.8736 7.9097 1.0028 -13.5614 10.1981 3.3633 -6.8736 7.9097 1.0028 -121.8438 -66.9877 -0.1698 9.6833 -70.1044 15.9152 -0.5903 -25.5513 12.6299 17.4319 -8054.8083 -3294.1340 -1019.2773 -328.4943 -66.4038 -195.8136 14.5744 -138.7522 70.6655 -1823.5214 -1474.7443 -737.5099 112.5485 -22.3902 -51.6766 0 -1173.8902795 2.92E-9 3.866E-5 -10.0825562,7.5820253,2.5005308,-5.110328,5.8806377,0.7455775 C01 [X(C18H30N1O1P1)] -1.680197 0.2091617 0.5330337 @ 0.000166159 0.000021260 -0.000029162 -0.000230964 0.000046133 0.000041791 0.000003675 -0.000005699 0.000055157 -0.000080599 0.000071809 0.000063989 0.000030439 -0.000011551 -0.000025023 0.000043763 -0.000029457 -0.000034077 -0.000013076 -0.000037237 0.000007330 -0.000053680 0.000061710 0.000012872 0.000082466 -0.000117282 0.000083857 0.000009236 0.000011722 -0.000160622 0.000006585 0.000002861 0.000006073 -0.000009731 -0.000024401 0.000009882 0.000006335 -0.000010894 -0.000004776 -0.000052898 0.000000684 0.000081022 -0.000004425 0.000040007 -0.000068934 0.000024907 0.000013914 0.000021955 0.000074325 -0.000051154 -0.000062500 0.000013825 0.000000214 -0.000018884 0.000006929 0.000030534 -0.000025948 0.000036056 -0.000035444 -0.000009105 -0.000009551 -0.000008653 0.000024896 0.000020974 0.000001293 -0.000035679 -0.000008656 0.000026210 -0.000000047 0.000014230 -0.000002354 0.000007473 0.000000786 -0.000010262 0.000006751 -0.000003344 0.000005393 -0.000022038 0.000014326 -0.000007158 0.000005227 -0.000000784 -0.000004444 -0.000024244 -0.000003974 -0.000005682 -0.000022728 0.000017284 -0.000006722 0.000005314 -0.000051096 0.000011161 -0.000029270 -0.000022356 0.000033826 0.000048259 -0.000023207 -0.000010247 0.000024007 -0.000004153 -0.000007153 0.000029636 0.000000888 -0.000022429 -0.000007032 0.000004312 -0.000010493 0.000012710 -0.000003298 0.000007456 -0.000004991 0.000001198 -0.000006222 0.000009944 -0.000010285 -0.000004891 -0.000001414 -0.000010530 -0.000009964 0.000019674 -0.000015493 -0.000005515 -0.000000449 0.000013371 -0.000012475 0.000009725 -0.000003283 0.000011465 0.000009390 -0.000002406 -0.000000869 0.000013630 0.000010826 0.000005889 -0.000005993 0.000001343 0.000009837 0.000004197 -0.000001694 0.000031792 -0.000004152 -0.000003813 0.000019318 0.000005651 0.000011956 0.000005129 -0.000014586 -0.000001211 -0.000005127 0.000000617 0.000008314 -0.000005840 -0.000009376 277.1724609999998 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000103523 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H30NOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1724609999998 0 1 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13623.inp" -scrdir="/scratch/" chk=000103523-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 000103523 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 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000069 0.091987 0.024248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1879.7932793192 278 636 278 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C18H30NOP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1724609999998 AuxInfo=1/0/N:15,16,9,10,21,13,19,20,11,12,17,18,5,7,8,6,14,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,7.3,8.3,11.3,12.3,17.3,20.1,21.4/rA:51P4O1NCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s3s5;s3;s3;s1;s1;s7;s8;s11s12;s4;s9;s10;s14;s14;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419906 0.1607286 0.1251173 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= 18145 NPrTT= 88940 LenC2= 15832 LenP2D= 48035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.02D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 268 268 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1173.25874601614 -1172.95752431258 0.301221703564 -1173.49217424486 -0.534649932284 -1173.77160172853 -0.279427483671 -1173.87901534517 -0.107413616635 -1173.88632321106 -0.007307865897 -1173.88964883862 -0.003325627559 -1173.88987430297 -0.000225464350 -1173.88989582615 -0.000021523178 -1173.89014439644 -0.000248570290 -1173.89014211920 0.000002277235 -1173.89014536946 -0.000003250253 -1173.89014536503 0.000000004426 -1173.89014545544 -0.000000090412 -1173.89014546325 -0.000000007805 -1173.89014546347 -0.000000000219 -1173.89014546344 0.000000000026 -1173.89014546343 0.000000000013 -1173.89014546 18 1.168325621101e+03 -6.504977415641e+03 2.282968369758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875855. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.43D+02 7.43D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 7.44D+01 1.47D+00. 153 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.94D-01 4.41D-02. 153 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.51D-05 6.02D-04. 68 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.75D-09 6.37D-06. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.02D-13 9.71D-08. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.72D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 688 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.428 -12.836 252.421 11.595 7.559 187.592 374.062 -28.904 420.857 56.343 24.706 361.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5894.700S 2017-07-29T18:29:54.000+02:00 -76.40942 -18.69243 -13.98708 -9.92321 -9.91950 -9.91666 -9.91589 -9.91525 -9.91242 -9.90761 -9.90651 -9.90349 -9.90289 -9.90174 -9.90030 -9.89581 -9.89574 -9.89133 -9.89124 -9.88986 -9.88915 -6.38504 -4.60133 -4.60049 -4.60018 -0.84016 -0.83227 -0.77670 -0.73583 -0.71619 -0.70354 -0.69148 -0.67827 -0.67116 -0.66661 -0.62350 -0.58930 -0.57353 -0.56039 -0.55897 -0.54110 -0.53535 -0.51581 -0.49036 -0.48030 -0.45790 -0.44088 -0.42573 -0.41476 -0.41195 -0.40466 -0.40210 -0.39998 -0.39592 -0.39361 -0.38642 -0.37425 -0.36955 -0.36583 -0.35999 -0.35151 -0.34559 -0.34253 -0.33543 -0.33269 -0.32637 -0.32447 -0.31822 -0.31184 -0.30661 -0.30143 -0.29854 -0.29462 -0.28846 -0.28800 -0.28132 -0.28003 -0.27112 -0.26800 -0.22264 -0.21628 -0.18400 -0.18307 -0.16435 -0.03932 -0.03399 0.03112 0.04475 0.05186 0.05623 0.06705 0.07595 0.08378 0.09109 0.09427 0.09997 0.10384 0.10561 0.11073 0.11442 0.12004 0.12237 0.12568 0.13528 0.13591 0.14063 0.14359 0.14446 0.14854 0.15309 0.15619 0.16347 0.16404 0.16884 0.17219 0.17683 0.17962 0.18349 0.18571 0.18888 0.19090 0.19620 0.19940 0.20180 0.20494 0.20780 0.20959 0.21402 0.21873 0.22403 0.22730 0.23488 0.23931 0.24320 0.24797 0.25269 0.26060 0.26760 0.27596 0.28132 0.28723 0.29076 0.29525 0.29864 0.30241 0.30644 0.30836 0.31875 0.32914 0.33389 0.34360 0.34661 0.35181 0.35439 0.36055 0.36269 0.36663 0.37614 0.38083 0.38843 0.39290 0.40165 0.40574 0.40830 0.41944 0.42585 0.42717 0.42951 0.43186 0.44759 0.45078 0.46129 0.47256 0.47975 0.48600 0.48924 0.49483 0.51097 0.52119 0.53171 0.54354 0.54710 0.55693 0.57061 0.58015 0.59334 0.61591 0.62463 0.62742 0.65556 0.66637 0.68648 0.69452 0.71586 0.72537 0.73991 0.78060 0.78921 0.81401 0.82307 0.82503 0.84469 0.85165 0.86243 0.89938 0.91331 0.91749 0.92206 0.93406 0.93719 0.94615 0.95345 0.95906 0.97554 0.98521 0.99402 1.00597 1.01352 1.01690 1.03448 1.04148 1.05726 1.07369 1.07714 1.08375 1.09891 1.10496 1.10724 1.11879 1.12590 1.13705 1.14146 1.15188 1.15770 1.16686 1.16766 1.19039 1.19885 1.20852 1.21763 1.24883 1.27929 1.28795 1.31158 1.35170 1.37046 1.37796 1.42131 1.44275 1.49624 1.51961 1.59625 1.62126 4.83543 4.87179 4.88081 6.43976 22.33920 22.48616 22.53052 22.54730 22.55264 22.56127 22.57465 22.58581 22.61340 22.63834 22.64287 22.65310 22.67045 22.67263 22.68455 22.69767 22.71493 22.78624 31.55933 41.55962 166.83487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 P O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.049747 -0.685455 -0.072725 -0.644169 -0.422492 -0.356527 -0.367358 -0.349729 -0.646473 -0.639804 -0.391108 -0.399664 -0.398326 0.490749 -0.661061 -0.657016 -0.363734 -0.415852 -0.238059 -0.254625 -0.243186 0.281272 0.215285 0.224491 0.241736 0.177418 0.214138 0.167457 0.170138 0.200859 0.225415 0.261361 0.229917 0.278069 0.193185 0.203110 0.191791 0.204458 0.189592 0.214619 0.214972 0.261465 0.222644 0.219799 0.264765 0.210902 0.268526 0.241228 0.226992 0.223742 0.227519 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 P O N C C C C C C C C C C C C C C C C C C 1.049747 -0.685455 -0.072725 -0.362897 0.017284 0.062628 0.014237 0.021268 -0.159697 -0.131818 0.005188 -0.003415 0.005885 0.490749 0.038020 0.038451 -0.095208 -0.174624 -0.011067 -0.030882 -0.015667 0.00000 1.64047698e+00 -2.86313455e-01 6.15125480e-01 2.39427893e+02 -1.28363237e+01 2.52420975e+02 1.15945230e+01 7.55890809e+00 1.87591906e+02 -14.7265 -2.5760 -0.0006 0.0004 0.0005 11.2237 16.0431 26.7519 28.6109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3496 26.7262 27.9744 39.1253 42.1491 54.1109 58.1631 79.7241 87.4546 130.2304 134.8552 145.0201 173.7557 177.6522 193.4735 208.3559 221.9025 229.8394 239.0799 246.1090 266.6450 275.0674 303.0905 360.5052 374.4691 390.7901 404.1941 407.2038 443.5670 448.5147 483.4173 503.1487 551.7489 565.3183 589.0440 617.3748 646.5839 694.3626 702.5396 750.8652 752.7122 759.3602 767.0299 794.5807 802.3893 821.1849 849.5371 853.4140 857.6999 907.4364 919.6573 939.4898 957.6451 973.7791 980.2688 989.3872 989.9310 992.9260 996.4943 1011.0421 1018.6759 1024.0904 1032.5487 1035.0751 1047.0189 1053.1172 1058.2100 1060.9178 1079.8151 1102.5095 1110.3173 1122.8197 1150.0390 1156.2740 1167.9786 1173.0741 1176.5493 1197.7051 1204.7365 1233.7374 1236.8376 1243.6638 1258.9219 1261.6710 1262.5522 1265.7256 1286.7253 1300.8041 1302.5612 1315.5817 1329.6587 1340.7312 1342.3276 1344.8415 1350.1182 1371.6290 1382.6808 1392.7934 1393.2145 1394.6633 1435.5856 1439.7592 1440.4526 1450.4596 1459.0542 1459.9989 1463.2513 1470.7197 1473.4189 1475.9767 1477.9330 1482.8960 1483.9518 1485.3136 1490.5175 1588.9521 1611.2777 2813.9959 2823.4050 2841.3840 2967.7965 2980.5595 2984.5478 2985.1529 2985.6634 2987.5074 2998.6293 3002.7732 3008.2526 3022.1383 3030.4579 3033.1124 3036.4628 3045.7034 3055.0312 3056.4605 3062.4676 3064.7411 3078.2432 3082.1062 3090.1443 3094.1169 3119.3658 3129.5803 3140.8320 3151.4559 3165.0145 3.4256 3.5686 2.8969 3.4283 3.4255 2.7722 3.5716 3.7121 3.4506 2.9224 2.7324 3.3853 1.6865 3.0912 1.3844 2.9746 2.5258 2.1152 2.2458 3.6254 1.9487 2.7396 2.0308 3.7295 2.2910 2.4660 2.8714 3.9477 3.2160 2.9824 3.4620 3.0305 2.1177 3.7405 3.2551 6.3460 3.8975 4.2803 1.5517 2.1432 1.3015 2.7017 1.2975 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