Gaussian 09 GINC-KIMIK2032 CBGUSER 000164936 EM64L-G09RevD.01 11-Sep-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 328.2362999999998 0 1 AuxInfo=1/0/N:19,18,24,13,25,26,22,23,12,11,10,8,20,6,14,21,9,16,7,17,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:52OO1O1NNCCCCCCCCC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s6;s9;s8;s12;s1s2s7;s3s11;s5s14s16;s4;s13;s14;s5s20;s20;s21;s1;s22;s23s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s5;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2112.inp" -scrdir="/scratch/" chk=000164936.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 000164936 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 15 24 15 16 9 10 18 17 21 45 7 8 11 27 9 15 28 10 13 29 12 30 31 32 16 33 34 14 35 36 19 37 38 17 20 17 39 40 41 42 43 44 21 22 23 25 46 26 47 48 49 50 26 51 52 1.3634 1.4312 1.2236 1.2345 1.4798 1.4655 1.4602 1.3803 1.3684 1.0105 1.5353 1.5587 1.5464 1.1008 1.5414 1.5052 1.1026 1.5476 1.5328 1.0945 1.5503 1.1003 1.0979 1.0965 1.5154 1.0915 1.1002 1.5035 1.0981 1.0952 1.5142 1.0969 1.0966 1.3918 1.4434 1.453 1.0958 1.0956 1.0956 1.0947 1.0939 1.0954 1.3901 1.4132 1.3997 1.3998 1.0863 1.3965 1.0849 1.0931 1.0942 1.0942 1.3915 1.0867 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 9 9 10 17 17 21 7 7 7 8 8 11 6 6 6 9 9 15 6 6 6 10 10 13 4 4 4 7 7 12 4 4 4 8 8 31 6 6 6 16 16 33 9 9 9 14 14 35 8 8 8 19 19 37 12 12 17 1 1 2 3 3 11 5 5 14 4 4 4 39 39 40 13 13 13 42 42 43 14 14 21 5 5 20 20 20 25 21 21 26 1 1 1 48 48 49 22 22 26 23 23 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 24 10 18 18 21 45 45 8 11 27 11 27 27 9 15 28 15 28 28 10 13 29 13 29 29 7 12 30 12 30 30 8 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 17 20 20 2 7 7 11 17 17 14 16 16 39 40 41 40 41 41 42 43 44 43 44 44 21 22 22 20 23 23 25 46 46 26 47 47 48 49 50 49 50 50 26 51 51 25 52 52 115.4478 114.1898 111.9233 111.5409 111.8248 123.9323 124.2407 109.5704 113.2575 105.1994 115.3736 108.1801 104.5092 112.4248 113.5453 105.867 113.5544 107.7836 102.703 112.6071 110.64 110.3202 109.538 107.0041 106.4878 112.2232 110.9279 108.778 113.4587 104.9002 106.0835 111.3562 111.0764 107.6715 111.209 108.6026 106.7179 118.5442 114.674 106.8082 105.8367 105.4518 104.2603 116.5424 106.6601 112.088 107.9829 108.5225 104.2395 111.1721 109.2291 110.9016 108.6972 109.62 107.1081 128.9804 123.7986 107.2194 126.4158 109.5344 124.0498 118.1121 121.3947 120.4906 106.5829 119.8794 133.5324 111.9283 110.8346 110.6523 108.3882 108.3224 106.5202 111.7303 112.1481 109.6502 108.8253 107.5626 106.6985 107.6327 134.348 118.0185 106.7391 130.0545 123.2063 119.6487 120.9951 119.356 117.6119 121.4305 120.9576 108.1156 110.2508 110.2092 108.7469 108.7319 110.7196 120.6861 119.5494 119.7644 120.8284 119.4998 119.6718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 24 24 15 15 15 10 10 10 18 18 18 9 9 9 18 18 18 9 9 9 10 10 10 21 21 45 45 17 17 45 45 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 15 15 15 28 28 28 6 6 9 9 28 28 6 6 6 13 13 13 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 7 7 7 30 30 30 6 6 33 33 34 34 9 9 35 35 36 36 8 8 8 37 37 37 38 38 38 12 12 20 20 12 12 17 17 3 3 11 11 14 14 22 22 14 14 21 21 5 5 20 20 20 20 46 46 21 21 47 47 22 22 51 51 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 15 15 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 17 17 17 17 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 2 7 48 49 50 7 12 30 7 12 30 8 31 32 8 31 32 39 40 41 39 40 41 14 16 14 16 20 23 20 23 9 15 28 9 15 28 9 15 28 10 13 29 10 13 29 10 13 29 16 33 34 16 33 34 16 33 34 4 12 30 4 12 30 4 12 30 1 2 1 2 1 2 4 31 32 4 31 32 4 31 32 19 37 38 19 37 38 19 37 38 14 35 36 14 35 36 14 35 36 3 17 3 17 3 17 17 20 17 20 17 20 42 43 44 42 43 44 42 43 44 5 16 5 16 21 22 21 22 5 14 5 14 5 23 5 23 25 46 25 46 26 47 26 47 26 51 26 51 25 52 25 52 23 52 23 52 0.0031 179.9732 179.957 61.1979 -61.326 -8.0742 -136.1459 107.5393 -136.0026 95.9257 -20.3891 57.5196 -67.0207 176.4705 -174.3571 61.1025 -55.4062 66.319 -54.8155 -172.7577 -63.0075 175.858 57.9158 0.3401 -178.9313 179.8171 0.5457 -0.2455 179.6452 -179.7205 0.1702 54.5131 -174.8398 -62.9252 -75.8635 54.7835 166.6982 170.5993 -58.7537 53.1609 -5.7905 117.1635 -125.2628 123.4385 -113.6076 3.9662 -119.9715 2.9825 120.5562 106.0338 -20.2485 -135.206 -21.3647 -147.647 97.3955 -140.0128 93.7049 -21.2526 -49.0752 77.6458 -167.015 -179.7176 -52.9966 62.3426 67.219 -166.06 -50.7209 174.7636 -5.2655 -55.1532 124.8178 60.9386 -119.0904 -49.3996 75.0662 -167.7927 -172.968 -48.5022 68.639 71.9801 -163.5541 -46.413 176.6284 56.6825 -61.1385 -58.6533 -178.5992 63.5798 56.7285 -63.2173 178.9616 26.3797 -94.2647 152.2488 -101.0195 138.3361 24.8496 144.3451 23.7007 -89.7858 107.3273 -73.2626 -122.2615 57.1485 -12.1373 167.2728 66.9445 -112.5427 -173.1174 7.3954 -60.6916 119.8212 -50.707 71.7911 -169.8658 69.5542 -167.9478 -49.6046 -173.6797 -51.1817 67.1615 -179.844 -0.7155 -0.2902 178.8384 179.7325 0.058 0.1498 -179.5247 1.0674 -177.9694 -178.323 2.6402 0.0532 -179.8469 179.7895 -0.1105 179.72 -0.117 0.0714 -179.7656 -179.7976 0.1233 0.0773 179.9982 -0.0039 -179.9573 179.8358 -0.1176 -0.0047 179.9479 -179.9259 0.0266 -0.0303 -179.9828 179.923 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19224 LenP2D= 60070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.67D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00245 0.00344 0.00425 0.00582 0.00728 0.00780 0.00908 0.01215 0.01330 0.01420 0.01462 0.01545 0.01840 0.01855 0.01969 0.02014 0.02032 0.02043 0.02106 0.02120 0.02133 0.02144 0.02156 0.02173 0.02179 0.02861 0.03105 0.03496 0.03717 0.03865 0.03993 0.04150 0.04243 0.04415 0.04580 0.04637 0.04832 0.04890 0.05263 0.05337 0.05383 0.05569 0.05678 0.05719 0.05868 0.05955 0.06442 0.06916 0.07156 0.07423 0.07537 0.08619 0.09278 0.09758 0.09922 0.10098 0.10324 0.10734 0.10890 0.11922 0.12318 0.12783 0.13868 0.14409 0.15852 0.15981 0.15998 0.16000 0.16000 0.16002 0.16003 0.16010 0.16028 0.16034 0.16043 0.16079 0.16126 0.17001 0.17689 0.18316 0.18629 0.21156 0.21981 0.22073 0.22580 0.23128 0.23698 0.24145 0.24463 0.24597 0.24730 0.24971 0.25047 0.25321 0.26273 0.26290 0.26917 0.27133 0.28967 0.29370 0.29579 0.30322 0.31190 0.31869 0.32836 0.33268 0.33520 0.33601 0.33628 0.33702 0.33902 0.34021 0.34033 0.34077 0.34080 0.34170 0.34185 0.34214 0.34257 0.34292 0.34303 0.34334 0.34342 0.34382 0.34445 0.34839 0.34962 0.35189 0.35218 0.35304 0.35446 0.36223 0.36833 0.37114 0.37265 0.39320 0.39630 0.41154 0.43196 0.44849 0.45746 0.45858 0.46144 0.46757 0.49344 0.50737 0.51254 0.86120 0.94058 RFO step: Lambda=-6.75814900D-08. 1 2 3 0.00116885 0.00000104 0.00000000 0.00000230 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.64747 2.80426 2.36723 2.41959 2.79855 2.79778 2.78087 2.65643 2.62471 1.92800 2.92424 2.95882 2.95882 2.09284 2.95930 2.87624 2.09815 2.94214 2.92751 2.09142 3.01123 2.11151 2.12092 2.08675 2.89533 2.08775 2.08943 2.84105 2.08833 2.09430 2.92008 2.09478 2.10045 2.65891 2.73671 2.77665 2.11333 2.08538 2.08586 2.09049 2.08901 2.08881 2.73412 2.68831 2.67150 2.65798 2.07153 2.66120 2.06998 2.07648 2.08402 2.08450 2.70083 2.07037 2.07079 2.01975 2.01253 1.97322 1.99612 1.91415 2.12300 2.24537 1.88659 2.00368 1.86315 1.97934 1.89220 1.83201 1.95414 1.98578 1.86887 1.96508 1.85472 1.82238 1.91634 1.94850 1.88322 1.94306 1.88235 1.88795 1.87238 1.97652 1.92624 1.98541 1.85968 1.84032 1.94044 1.95687 1.87354 1.92209 1.91355 1.85441 2.07689 1.90435 1.86133 1.92489 1.81456 1.86841 2.03456 1.88799 1.88119 1.89368 1.91980 1.83633 1.98670 1.89400 1.91119 1.90177 1.91013 1.85541 2.20813 2.20850 1.85898 2.13589 1.92410 2.22277 2.08880 2.07179 2.11336 1.90531 2.06158 2.31595 1.96861 1.91906 1.91558 1.88649 1.89150 1.88023 1.93325 1.95094 1.93806 1.88123 1.88162 1.87589 1.87716 2.33086 2.07512 1.86898 2.28192 2.13228 2.07724 2.10720 2.09871 2.05093 2.12077 2.11148 1.82857 1.92284 1.92545 1.94149 1.94082 1.90397 2.11339 2.09090 2.07889 2.11734 2.08457 2.08127 -0.01412 -3.12650 3.13515 1.04541 -1.05775 -0.50023 -2.70553 1.51917 -2.84271 1.23517 -0.82331 1.17728 -0.98290 -3.01310 -2.77387 1.34914 -0.68107 1.11804 -0.98893 -3.05424 -1.23219 2.94403 0.87872 -0.01941 -3.13610 3.08631 -0.03039 0.01412 -3.12660 -3.08836 0.05411 1.18798 -2.84246 -0.83829 -1.04064 1.21211 -3.06690 -3.06279 -0.81005 1.19412 -0.50723 1.65640 -2.55449 1.73529 -2.38426 -0.31197 -2.52068 -0.35705 1.71524 1.54998 -0.67892 -2.69146 -0.63082 -2.85971 1.41093 -2.69321 1.36108 -0.65146 -0.65332 1.54670 -2.71643 -2.91687 -0.71685 1.30321 1.38151 -2.70166 -0.68160 3.00500 -0.10557 -1.03099 2.14163 0.97348 -2.13709 -0.56522 1.61463 -2.63411 -2.73202 -0.55217 1.48228 1.48259 -2.62074 -0.58629 3.09046 0.96979 -1.04857 -1.04423 3.11829 1.09993 1.02098 -1.09969 -3.11805 0.23682 -1.90156 2.40437 -1.90710 2.23770 0.26045 2.34468 0.20630 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-0.00004 0.00001 0.00020 0.00001 -0.00016 -0.00010 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00008 -0.00001 0.00027 -0.00023 -0.00009 -0.00007 0.00005 0.00009 -0.00004 -0.00002 0.00001 0.00020 0.00002 -0.00008 -0.00016 -0.00001 0.00000 0.00018 -0.00006 0.00011 -0.00029 0.00008 -0.00004 0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00002 0.00028 -0.00029 -0.00001 -0.00001 -0.00010 0.00011 0.00005 -0.00002 -0.00007 -0.00001 -0.00020 0.00023 0.00005 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00048 0.00161 0.00169 0.00167 -0.00025 -0.00063 -0.00056 -0.00073 -0.00111 -0.00104 0.00028 0.00035 0.00027 0.00058 0.00065 0.00057 -0.00218 -0.00219 -0.00218 -0.00244 -0.00244 -0.00244 0.00033 -0.00070 0.00023 -0.00080 -0.00015 -0.00015 -0.00004 -0.00004 0.00003 0.00000 0.00015 -0.00005 -0.00008 0.00007 -0.00011 -0.00015 0.00000 -0.00001 -0.00001 0.00000 0.00020 0.00021 0.00021 0.00009 0.00010 0.00010 -0.00037 -0.00034 -0.00031 -0.00044 -0.00041 -0.00038 -0.00030 -0.00027 -0.00024 0.00008 0.00034 0.00023 -0.00007 0.00019 0.00008 0.00003 0.00029 0.00018 -0.00206 -0.00228 -0.00201 -0.00223 -0.00219 -0.00241 -0.00011 -0.00013 -0.00016 -0.00010 -0.00012 -0.00015 -0.00014 -0.00016 -0.00019 -0.00030 -0.00027 -0.00029 -0.00033 -0.00029 -0.00032 -0.00029 -0.00025 -0.00028 0.00113 0.00144 0.00146 0.00091 0.00122 0.00124 0.00110 0.00141 0.00143 0.00080 0.00048 0.00086 0.00053 0.00079 0.00046 -0.00153 -0.00144 -0.00172 -0.00163 -0.00189 -0.00179 -0.00017 -0.00014 -0.00016 -0.00018 -0.00015 -0.00017 -0.00019 -0.00016 -0.00018 -0.00026 0.00097 -0.00037 0.00086 0.00022 0.00014 0.00027 0.00019 0.00077 -0.00055 0.00109 -0.00023 -0.00008 -0.00007 -0.00001 -0.00001 0.00014 0.00005 0.00005 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00008 0.00004 0.00001 0.00003 0.00006 0.00001 0.00004 0.00001 -0.00002 0.00004 0.00001 2.64742 2.80418 2.36724 2.41956 2.79847 2.79774 2.78079 2.65650 2.62469 1.92800 2.92418 2.95886 2.95879 2.09286 2.95941 2.87619 2.09811 2.94219 2.92749 2.09142 3.01102 2.11159 2.12090 2.08673 2.89531 2.08776 2.08943 2.84111 2.08835 2.09433 2.92010 2.09477 2.10046 2.65889 2.73675 2.77670 2.11333 2.08542 2.08584 2.09050 2.08900 2.08881 2.73409 2.68830 2.67151 2.65799 2.07153 2.66121 2.06998 2.07648 2.08403 2.08450 2.70082 2.07037 2.07079 2.01979 2.01245 1.97320 1.99650 1.91416 2.12297 2.24539 1.88652 2.00391 1.86313 1.97931 1.89211 1.83197 1.95415 1.98598 1.86888 1.96492 1.85461 1.82242 1.91631 1.94849 1.88321 1.94308 1.88236 1.88797 1.87233 1.97661 1.92623 1.98568 1.85945 1.84023 1.94037 1.95692 1.87363 1.92205 1.91354 1.85442 2.07710 1.90437 1.86125 1.92474 1.81455 1.86841 2.03474 1.88793 1.88130 1.89339 1.91988 1.83629 1.98673 1.89400 1.91120 1.90172 1.91011 1.85543 2.20841 2.20821 1.85897 2.13588 1.92400 2.22288 2.08885 2.07178 2.11329 1.90530 2.06138 2.31618 1.96866 1.91905 1.91560 1.88647 1.89146 1.88022 1.93326 1.95093 1.93804 1.88124 1.88162 1.87587 1.87718 2.33084 2.07512 1.86898 2.28191 2.13229 2.07723 2.10722 2.09870 2.05092 2.12077 2.11149 1.82858 1.92283 1.92551 1.94142 1.94084 1.90396 2.11340 2.09089 2.07890 2.11734 2.08457 2.08128 -0.01438 -3.12698 3.13676 1.04710 -1.05607 -0.50049 -2.70616 1.51861 -2.84345 1.23407 -0.82435 1.17756 -0.98254 -3.01283 -2.77330 1.34979 -0.68050 1.11585 -0.99111 -3.05643 -1.23463 2.94158 0.87627 -0.01908 -3.13681 3.08654 -0.03119 0.01398 -3.12675 -3.08840 0.05406 1.18802 -2.84246 -0.83814 -1.04068 1.21203 -3.06684 -3.06290 -0.81020 1.19413 -0.50724 1.65639 -2.55449 1.73550 -2.38405 -0.31176 -2.52059 -0.35696 1.71534 1.54961 -0.67926 -2.69177 -0.63125 -2.86012 1.41055 -2.69351 1.36081 -0.65170 -0.65324 1.54704 -2.71619 -2.91694 -0.71666 1.30330 1.38154 -2.70136 -0.68141 3.00294 -0.10785 -1.03300 2.13940 0.97129 -2.13950 -0.56533 1.61450 -2.63426 -2.73212 -0.55229 1.48213 1.48245 -2.62090 -0.58648 3.09015 0.96952 -1.04887 -1.04455 3.11800 1.09961 1.02069 -1.09994 -3.11833 0.23795 -1.90012 2.40583 -1.90619 2.23892 0.26169 2.34578 0.20771 -1.76952 1.63972 -1.64965 -2.42413 0.56970 -0.42645 2.56737 0.76357 -2.22788 2.89879 -0.09266 -1.38446 1.90727 -0.99656 1.10171 -3.08675 1.11977 -3.06514 -0.97042 -3.14132 -1.04305 1.05167 -2.99994 0.11301 0.01595 3.12889 3.00857 -0.12284 -0.00734 -3.13875 0.25742 -2.85349 -2.73782 0.43445 -0.00396 3.13685 3.12920 -0.01317 3.13760 -0.01330 0.00709 3.13938 -3.13166 0.00648 0.01091 -3.13414 0.00051 3.13771 -3.13182 0.00538 -0.00295 3.13920 -3.14111 0.00104 -0.00271 3.13833 -3.13994 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.006792 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190634e-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 R53 R54 R55 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 15 24 15 16 9 10 18 17 21 45 7 8 11 27 9 15 28 10 13 29 12 30 31 32 16 33 34 14 35 36 19 37 38 17 20 17 39 40 41 42 43 44 21 22 23 25 46 26 47 48 49 50 26 51 52 1.401 1.4839 1.2527 1.2804 1.4809 1.4805 1.4716 1.4057 1.3889 1.0203 1.5474 1.5657 1.5657 1.1075 1.566 1.522 1.1103 1.5569 1.5492 1.1067 1.5935 1.1174 1.1223 1.1043 1.5321 1.1048 1.1057 1.5034 1.1051 1.1083 1.5452 1.1085 1.1115 1.407 1.4482 1.4693 1.1183 1.1035 1.1038 1.1062 1.1055 1.1053 1.4468 1.4226 1.4137 1.4065 1.0962 1.4082 1.0954 1.0988 1.1028 1.1031 1.4292 1.0956 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 9 9 10 17 17 21 7 7 7 8 8 11 6 6 6 9 9 15 6 6 6 10 10 13 4 4 4 7 7 12 4 4 4 8 8 31 6 6 6 16 16 33 9 9 9 14 14 35 8 8 8 19 19 37 12 12 17 1 1 2 3 3 11 5 5 14 4 4 4 39 39 40 13 13 13 42 42 43 14 14 21 5 5 20 20 20 25 21 21 26 1 1 1 48 48 49 22 22 26 23 23 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 24 10 18 18 21 45 45 8 11 27 11 27 27 9 15 28 15 28 28 10 13 29 13 29 29 7 12 30 12 30 30 8 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 17 20 20 2 7 7 11 17 17 14 16 16 39 40 41 40 41 41 42 43 44 43 44 44 21 22 22 20 23 23 25 46 46 26 47 47 48 49 50 49 50 50 26 51 51 25 52 52 115.7232 115.3095 113.0572 114.3691 109.6728 121.6392 128.6501 108.0938 114.8027 106.7505 113.4076 108.4149 104.9665 111.9641 113.7769 107.0786 112.5906 106.2675 104.4149 109.798 111.641 107.9008 111.329 107.8505 108.1717 107.2795 113.2464 110.3656 113.7555 106.5517 105.4427 111.1791 112.1204 107.3461 110.1274 109.6386 106.25 118.9973 109.1115 106.6464 110.2883 103.9664 107.0517 116.5717 108.174 107.7842 108.5001 109.9964 105.2137 113.8298 108.518 109.5032 108.9632 109.4422 106.307 126.5167 126.5376 106.5117 122.3777 110.2428 127.3551 119.6796 118.7049 121.0868 109.1662 118.1196 132.694 112.7931 109.9541 109.7544 108.0878 108.3751 107.729 110.7671 111.7804 111.0424 107.7864 107.8091 107.4804 107.5534 133.5486 118.8956 107.0848 130.7444 122.1708 119.0169 120.7339 120.2471 117.5097 121.5112 120.9788 104.7693 110.1709 110.3202 111.2389 111.2008 109.0893 121.0884 119.7997 119.1114 121.3148 119.4369 119.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 24 24 15 15 15 10 10 10 18 18 18 9 9 9 18 18 18 9 9 9 10 10 10 21 21 45 45 17 17 45 45 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 15 15 15 28 28 28 6 6 9 9 28 28 6 6 6 13 13 13 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 7 7 7 30 30 30 6 6 33 33 34 34 9 9 35 35 36 36 8 8 8 37 37 37 38 38 38 12 12 20 20 12 12 17 17 3 3 11 11 14 14 22 22 14 14 21 21 5 5 20 20 20 20 46 46 21 21 47 47 22 22 51 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 15 15 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 17 17 17 17 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 2 7 48 49 50 7 12 30 7 12 30 8 31 32 8 31 32 39 40 41 39 40 41 14 16 14 16 20 23 20 23 9 15 28 9 15 28 9 15 28 10 13 29 10 13 29 10 13 29 16 33 34 16 33 34 16 33 34 4 12 30 4 12 30 4 12 30 1 2 1 2 1 2 4 31 32 4 31 32 4 31 32 19 37 38 19 37 38 19 37 38 14 35 36 14 35 36 14 35 36 3 17 3 17 3 17 17 20 17 20 17 20 42 43 44 42 43 44 42 43 44 5 16 5 16 21 22 21 22 5 14 5 14 5 23 5 23 25 46 25 46 26 47 26 47 26 51 26 51 25 52 25 52 23 52 23 -0.8087 -179.1355 179.6307 59.8975 -60.6044 -28.6613 -155.0155 87.0422 -162.8755 70.7703 -47.1721 67.453 -56.3159 -172.638 -158.9312 77.2998 -39.0222 64.0589 -56.6615 -174.9951 -70.5993 168.6803 50.3467 -1.1121 -179.6855 176.8324 -1.741 0.8092 -179.1408 -176.9499 3.1 68.0663 -162.8609 -48.0302 -59.6241 69.4487 -175.7207 -175.4852 -46.4124 68.4183 -29.0619 94.9049 -146.3615 99.4249 -136.6083 -17.8746 -144.4245 -20.4577 98.2759 88.8072 -38.8993 -154.2094 -36.1431 -163.8495 80.8403 -154.3095 77.984 -37.3261 -37.4324 88.6194 -155.6397 -167.1241 -41.0724 74.6685 79.1547 -154.7935 -39.0526 172.1737 -6.0485 -59.0714 122.7064 55.7762 -122.446 -32.3848 92.5116 -150.9232 -156.5333 -31.6369 84.9284 84.9462 -150.1575 -33.5922 177.0702 55.5647 -60.0788 -59.8297 178.6648 63.0213 58.4979 -63.0075 -178.651 13.5689 -108.9511 137.7605 -109.269 128.211 14.9226 134.3401 11.82 -101.4684 93.9027 -94.545 -138.9414 32.611 -24.479 147.0734 43.8375 -127.5657 166.1875 -5.2157 -79.2155 109.3813 -57.0894 63.1313 -176.8486 64.1684 -175.6109 -55.5908 -179.9738 -59.7531 60.267 -171.8687 6.4193 0.935 179.2231 172.3657 -7.0464 -0.4361 -179.8482 14.7049 -163.4616 -156.9279 24.9056 -0.2226 179.7327 179.2907 -0.754 179.7632 -0.7651 0.4035 179.8752 -179.4293 0.3713 0.6271 -179.5723 0.0322 179.7819 -179.4421 0.3076 -0.1709 179.8592 -179.9727 0.0574 -0.156 179.814 -179.9074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 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-0.00435 0.03638 -0.00748 0.10891 0.04827 -0.03781 -0.03647 -0.01859 0.01899 0.02568 -0.05284 0.02530 -0.01788 -0.02580 -0.05088 0.10282 0.04243 0.01314 -0.00886 -0.03475 -0.01655 0.01040 0.00351 -0.04306 0.04721 -0.08384 0.09151 0.09627 0.01915 0.01063 -0.06025 -0.05074 -0.03661 -0.05140 0.06962 -0.03672 -0.00379 -0.00001 0.00300 -0.00069 -0.00201 -0.00028 -0.00103 -0.00012 0.00215 -0.00020 -0.00054 0.00017 -0.00018 -0.00002 -0.00017 -0.00518 0.00421 0.01140 -0.00289 -0.00345 0.01472 -0.01210 -0.01314 0.02997 0.04055 0.02496 0.00580 -0.02158 -0.01141 -0.01703 0.01005 -0.00645 -0.03356 0.00821 -0.01095 0.00991 0.00774 -0.01062 0.00522 -0.02549 -0.00346 0.02702 -0.00968 0.00694 -0.00252 -0.02315 -0.01015 0.01442 0.00028 -0.02358 0.00610 0.00579 -0.02135 -0.09329 -0.04514 -0.04479 0.00670 -0.02763 -0.07813 0.00393 -0.05231 -0.02768 0.01942 -0.04344 -0.06489 0.03382 -0.04574 -0.03617 0.00808 0.00605 -0.01765 0.01302 0.00229 -0.00823 -0.04736 -0.00260 -0.02943 -0.03526 0.04579 -0.01114 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0.02144 0.02378 0.01901 -0.01420 0.01159 0.01645 -0.00340 -0.00659 -0.00098 -0.00073 -0.00984 0.00269 -0.00741 -0.00039 0.00400 0.00117 -0.00212 -0.00091 -0.00013 0.00139 -0.00104 -0.00054 -0.00240 0.00042 0.00947 0.00834 0.00177 0.00031 -0.00009 0.00028 -0.00011 -0.00005 -0.00005 0.00007 0.00122 0.00010 0.00008 0.00061 -0.00006 0.00005 0.00009 0.00072 -0.00008 0.00008 0.00077 0.00009 -0.00003 0.00181 -0.00041 0.00158 -0.00069 0.00033 0.00190 0.00009 0.00002 0.00015 -0.00003 0.00073 0.00037 0.00319 -0.00722 -0.00098 -0.00992 -0.00127 0.00066 -0.00075 -0.00408 -0.00198 0.00298 0.00872 -0.00475 -0.00434 0.00116 0.00001 0.00193 0.00282 0.00494 0.00440 0.00122 -0.01409 -0.00405 -0.00307 0.03738 0.01686 -0.01809 -0.00803 -0.00969 -0.01717 0.02390 -0.03213 0.02020 -0.00478 -0.02068 -0.04187 0.09842 0.01787 0.00788 -0.01913 -0.03439 -0.01719 0.00441 0.00007 -0.04128 0.04967 -0.06955 0.09222 0.07887 0.01939 0.01399 -0.04593 -0.05120 -0.03373 -0.05028 0.06384 -0.03232 -0.00652 0.00019 0.00375 -0.00066 -0.00709 -0.00072 0.00016 -0.00027 0.00841 -0.00063 -0.00672 0.00027 0.00480 -0.00065 -0.00063 -0.00833 0.00551 0.02607 0.00551 0.04178 0.08180 -0.03693 -0.11011 0.40305 0.50461 0.44959 0.03755 -0.34393 -0.13772 -0.15783 0.04862 -0.00892 -0.18600 0.02886 -0.04668 0.12671 -0.00412 -0.06979 0.16524 -0.11646 -0.01724 0.22065 -0.28087 0.21847 -0.14919 -0.12686 0.00193 0.25273 0.08927 -0.26506 0.05582 0.16512 0.00069 -0.74301 0.05214 -0.25019 -0.26542 -0.11937 -0.50097 0.02844 -0.24278 0.05200 0.28159 -0.01244 -0.63561 -0.02262 0.06531 -0.31131 0.29929 -0.03271 0.30509 0.44916 0.19409 -0.41874 -0.42692 -0.35768 -0.05374 -0.50263 0.26750 -0.14473 -0.49275 -0.39870 1.35500 -0.39101 -0.05193 -1.98324 -0.71638 -1.13762 -0.73938 -0.60420 -0.01986 -0.31432 0.27260 -0.62879 -0.51393 -0.47944 -0.28396 0.01209 -0.45353 0.19534 -0.27026 -0.13416 -0.02496 0.36390 0.32522 0.00686 0.42456 0.14217 0.10310 -0.03829 -0.33343 -0.09091 -0.04324 0.12304 0.37533 -0.36313 -0.16358 0.91712 0.50506 0.58488 0.64011 1.39124 -0.94762 -2.69796 0.23880 1.60039 -0.59688 0.02980 0.17538 -0.65273 -0.45378 -0.08844 0.35071 0.16784 0.67359 0.08557 0.63662 -0.33149 0.52445 0.24549 -0.45233 0.07885 0.10455 0.27966 -0.13982 0.16216 0.27045 -0.27650 0.01137 -0.72656 0.22703 -0.17843 -0.07001 0.21654 -0.13132 0.72654 0.15232 -0.16193 -0.06441 0.31402 -0.44093 0.38513 0.21007 0.06884 0.14452 0.03802 0.12250 0.10931 0.15058 0.30134 0.23179 -0.47559 -0.03233 -2.52071 -2.00099 -0.28325 0.17909 1.29197 0.74273 -0.70393 1.06659 0.25323 -0.97013 -0.14476 -0.26068 -0.15947 -0.08130 -0.91108 0.65909 -1.13278 0.65007 0.87086 0.29630 1.29294 -1.58872 1.15608 0.77821 0.07810 -0.00001 -0.10112 -0.05956 -0.06719 -0.09201 0.01974 0.04419 0.01162 0.01018 0.07406 -0.02271 0.05653 -0.00396 -0.02186 -0.00570 -0.00951 -0.01700 0.02417 -0.02634 0.01815 0.00085 0.02306 -0.00778 -0.05351 0.02573 -0.06953 0.00073 0.00579 -0.00138 -0.01073 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.9214 2.6871 3.5588 4.5535 -140.9893 -143.7713 -161.5969 -8.3011 -5.2389 -2.1382 7.7965 5.0145 -12.8111 -8.3011 -5.2389 -2.1382 61.9555 82.4065 4.3545 -22.1963 5.1052 2.8016 25.1551 15.6166 6.5141 19.5441 -6151.4475 -3091.0826 -1930.3864 -214.1080 0.1025 -256.3200 -15.7147 -26.8546 -7.5105 -1449.2603 -1480.4725 -923.9335 118.6243 26.7993 8.5856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:19,18,24,13,25,26,22,23,12,11,10,8,20,6,14,21,9,16,7,17,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:52OO1O1NNCCCCCCCCC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s6;s9;s8;s12;s1s2s7;s3s11;s5s14s16;s4;s13;s14;s5s20;s20;s21;s1;s22;s23s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s5;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2975881 0.1532775 0.1228948 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= 299 299 300 300 300 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19017 LenP2D= 59268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 298 298 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.97535562220 -1149.14548066075 -0.170125038559 -1149.30356709646 -0.158086435703 -1148.25570552618 1.047861570274 -1149.37675749989 -1.121051973710 -1149.47247141572 -0.095713915825 -1149.47850421469 -0.006032798969 -1149.47907075033 -0.000566535638 -1149.47912856258 -0.000057812251 -1149.47915700391 -0.000028441332 -1149.47927127068 -0.000114266775 -1149.47928321691 -0.000011946226 -1149.47928117661 0.000002040296 -1149.47928358681 -0.000002410200 -1149.47928366203 -0.000000075215 -1149.47928366488 -0.000000002855 -1149.47928366522 -0.000000000342 -1149.47928366524 -0.000000000014 -1149.47928366533 -0.000000000090 -1149.47928367 19 1.145483323096e+03 -7.681010061349e+03 2.885315071196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -3.62500635e-01 1.05719563e+00 1.40014776e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002356873 0.004347413 0.018182838 -0.019137727 0.011731386 -0.040661167 0.019114078 -0.051574725 -0.030846709 -0.000806971 -0.003085430 -0.001812210 0.016039703 -0.028775708 -0.015110660 -0.000613902 0.009509008 -0.000935723 -0.001900897 -0.013467295 0.008330928 -0.007607842 0.003204192 0.004468947 -0.002009427 0.006276269 -0.000135988 0.009562361 -0.002153193 -0.011816325 0.005523466 -0.005270638 -0.010984677 0.011388488 0.003390315 -0.002305237 0.004477846 0.000805378 -0.003681271 -0.008716929 0.020009797 0.012329013 0.021566607 -0.024433454 0.026067381 -0.019651791 0.032412650 0.024377061 -0.001387923 0.007100271 0.002487932 0.009330203 -0.000712972 -0.002447331 -0.006779680 -0.012463404 0.005513441 -0.016560566 0.026721156 0.015172390 0.012206054 -0.021403633 -0.012359068 -0.002860969 0.006921822 0.004578028 0.006888164 -0.004965523 -0.002216877 -0.009039109 0.022619949 -0.006331404 -0.013120720 0.019488879 0.010726538 0.014069403 -0.017617347 -0.009262582 -0.003506301 -0.002763681 -0.000335609 -0.000825128 -0.000591862 0.008356717 0.006883007 -0.000691495 -0.003131351 -0.001608592 0.006338025 0.004886862 -0.014977925 0.000341686 0.007064295 0.002866654 -0.003007144 0.002871432 -0.004842560 0.009787209 0.003314989 0.002103368 -0.003031563 -0.003079832 0.004642946 0.003434787 0.001472274 -0.008045802 0.003238009 -0.005068157 -0.002141576 -0.000509890 -0.006917692 -0.006734300 0.004743141 0.002057428 -0.009691741 0.005496679 0.010469058 0.003461336 0.004865427 -0.001426073 0.002016325 -0.005622148 0.002045587 0.006566203 -0.002009912 -0.001753298 0.002016790 0.001243306 0.006504340 -0.003110899 -0.007218163 0.001093470 -0.003369383 -0.007678016 -0.006009384 -0.003808597 0.005413850 0.002630175 0.003550944 -0.005467492 -0.003074772 0.001287467 0.000964981 0.006215652 -0.004620444 -0.000288290 -0.005956280 0.000779047 0.001492871 -0.007473348 0.002740160 0.004011212 0.003381759 0.006040209 -0.001106687 0.000534492 0.051574725 0.011192375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.50762180506 -1149.50768002144 -0.000058216379 -1149.50767931560 0.000000705840 -1149.50768040327 -0.000001087664 -1149.50768053046 -0.000000127194 -1149.50768057267 -0.000000042211 -1149.50768057447 -0.000000001802 -1149.50768057452 -0.000000000043 -1149.50768057450 0.000000000021 -1149.50768057 9 1.143794606139e+03 -7.618097319165e+03 2.854927925118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814558 -18.769549 -18.738099 -14.035246 -13.996652 -10.035124 -9.977592 -9.956921 -9.944410 -9.939838 -9.932220 -9.925372 -9.920430 -9.911868 -9.910309 -9.907311 -9.907107 -9.905820 -9.905083 -9.903471 -9.903076 -9.898837 -9.897219 -9.893382 -9.892818 -9.882563 -1.015311 -0.937567 -0.933234 -0.892777 -0.851736 -0.763055 -0.755268 -0.736631 -0.717227 -0.687858 -0.674287 -0.671016 -0.661151 -0.647554 -0.629496 -0.617564 -0.587053 -0.579665 -0.558432 -0.536407 -0.531696 -0.511976 -0.506999 -0.498774 -0.473903 -0.469615 -0.457015 -0.447995 -0.441618 -0.429287 -0.422994 -0.413391 -0.410856 -0.406753 -0.399583 -0.390198 -0.385138 -0.383211 -0.381908 -0.375773 -0.374066 -0.372060 -0.367665 -0.361600 -0.352277 -0.347589 -0.343165 -0.339857 -0.329042 -0.326069 -0.324388 -0.323551 -0.315174 -0.310016 -0.306100 -0.300997 -0.293450 -0.291461 -0.282977 -0.275238 -0.272372 -0.265348 -0.264245 -0.243729 -0.234298 -0.202206 -0.191726 -0.181561 -0.164559 -0.082097 -0.056686 -0.025025 -0.008844 0.031820 0.042616 0.063829 0.072007 0.076491 0.081899 0.091376 0.091644 0.096282 0.102638 0.107586 0.110039 0.114958 0.122679 0.123777 0.129111 0.131370 0.134895 0.141286 0.144499 0.147030 0.148079 0.153169 0.159809 0.160782 0.162299 0.163734 0.168110 0.169429 0.174572 0.176405 0.186613 0.188038 0.190424 0.194368 0.198798 0.202016 0.208821 0.211671 0.213392 0.224230 0.227987 0.232754 0.238343 0.241155 0.249320 0.251218 0.254914 0.260216 0.267491 0.268582 0.271460 0.279547 0.287163 0.289641 0.291157 0.295397 0.302406 0.307999 0.310872 0.316657 0.320717 0.326262 0.335433 0.339521 0.345214 0.351540 0.354478 0.360293 0.363302 0.366850 0.371555 0.375160 0.382231 0.383569 0.388647 0.396930 0.404598 0.406628 0.415267 0.421322 0.427089 0.428931 0.436370 0.438732 0.442459 0.454953 0.456748 0.466689 0.474317 0.479054 0.483878 0.489555 0.490850 0.496903 0.510185 0.514259 0.520028 0.527459 0.538018 0.540644 0.550199 0.561176 0.576315 0.587069 0.595281 0.599244 0.609428 0.613702 0.619086 0.625582 0.634791 0.641361 0.655220 0.674928 0.694799 0.698101 0.703837 0.718641 0.736209 0.759738 0.768176 0.781654 0.789428 0.811104 0.819600 0.834007 0.848586 0.856711 0.858994 0.866531 0.876742 0.887931 0.903083 0.904518 0.918160 0.922374 0.929590 0.942797 0.964133 0.970474 0.976002 0.987732 1.004077 1.010538 1.016032 1.034905 1.045316 1.055301 1.065400 1.072089 1.080630 1.083051 1.098389 1.100794 1.109704 1.124904 1.136347 1.144160 1.151528 1.161170 1.174111 1.180394 1.186194 1.196173 1.210438 1.219477 1.226572 1.238039 1.259426 1.272770 1.280460 1.293370 1.318380 1.331298 1.351323 1.415402 1.424343 1.460507 1.468494 1.493292 1.534285 1.603017 1.685302 1.727323 1.736580 1.762029 22.332746 22.432082 22.498931 22.503539 22.534004 22.567035 22.571965 22.584471 22.609462 22.617120 22.624373 22.650231 22.667429 22.677202 22.691823 22.702956 22.717784 22.724545 22.732335 22.764459 22.824609 31.533319 31.574348 41.521564 41.556693 41.578519 29.115726 29.116563 29.117316 22.044246 22.048437 15.955329 15.955380 15.958393 15.959702 15.953762 15.952545 15.954779 15.957876 15.957937 15.956802 15.955389 15.953314 15.955046 15.952015 15.954976 15.956583 15.956252 15.957473 15.957982 15.954894 15.957374 2.486521 2.823543 2.486764 1.927003 1.675845 1.559937 1.472764 1.474098 1.528114 1.509194 1.561093 1.667989 1.642396 1.504073 1.546485 1.516868 1.469287 1.535767 1.500394 1.553454 1.502925 1.627606 1.398025 1.502618 1.454403 1.379277 1.100731 1.349588 1.278441 1.395158 1.261142 1.889540 1.292792 1.298490 1.222920 1.298658 1.302574 1.426007 1.235724 1.198464 1.325872 1.400977 1.223168 1.283140 1.210140 1.377839 1.428119 1.546060 1.380395 1.314054 1.359515 1.384101 1.544115 1.769463 1.440799 1.423637 1.436103 1.305259 1.407598 1.285843 1.489011 2.152440 1.594788 1.206096 2.379696 1.423087 2.293384 1.456197 1.683645 1.839754 2.269384 1.561427 1.568689 1.861717 1.735394 1.364444 1.358820 1.190372 1.310136 1.173837 1.134003 1.377909 1.287917 1.224897 1.261087 1.587928 1.350415 1.418069 1.297860 1.335076 1.305440 1.311527 1.679812 1.325944 1.291454 1.139718 1.489941 1.064570 1.239215 1.294661 1.402623 1.281736 1.333787 1.341318 1.391986 1.353292 1.346302 1.297541 1.387676 1.471073 1.712675 1.666754 1.641935 1.743209 1.457638 1.443492 1.520236 1.545657 1.357167 1.546317 1.484648 1.794026 1.371003 1.686237 1.562243 1.965154 1.603425 1.550672 1.562594 1.737072 1.770966 1.500387 1.674447 1.948476 1.764583 1.670472 1.772613 1.767169 1.738309 1.837308 1.771742 1.840476 2.081224 2.035937 1.945790 1.675370 1.929870 1.659832 2.017477 2.090939 2.320711 1.830859 2.112565 1.965438 2.226046 2.222035 2.295399 2.007627 1.884790 2.044672 2.121654 2.028352 2.155297 2.348560 2.095273 2.092644 2.436158 2.290535 2.621190 1.980572 2.409894 2.179202 1.800289 2.153194 2.189958 2.019544 2.153670 2.094390 2.226302 1.907845 1.899294 2.292988 2.620273 2.125991 2.297777 2.027877 2.387285 2.153275 2.623673 2.529486 2.392074 2.636505 2.374210 2.340747 2.500969 2.363013 2.389299 2.480302 2.424291 2.781896 2.600718 2.626158 2.671796 2.755930 2.814314 2.881713 2.741758 2.938424 2.946227 2.780081 2.876876 2.814130 2.889496 2.753457 2.838096 2.791376 3.038185 2.826631 2.871683 2.838019 2.573515 2.672529 2.877046 2.721763 2.641181 2.866810 2.770403 2.786869 2.697786 2.783948 2.893372 2.812844 2.828468 2.694178 2.853033 2.795220 2.812239 2.804582 2.910852 2.863556 2.757760 2.780721 2.865233 2.888454 2.945895 2.850663 2.972509 2.819492 3.174620 3.186933 3.156061 3.059988 2.951072 3.256411 3.939299 3.222025 4.071161 4.986507 5.212049 5.364944 57.411962 57.408893 57.409259 57.395058 57.409326 57.410014 57.401091 57.403915 57.412738 57.403065 57.404402 57.402603 57.386374 57.390448 57.397394 57.387766 57.398203 57.396191 57.390201 57.388772 57.388712 80.071774 80.070872 105.846630 105.839540 105.841727 1.143794606139D+03 PT21492.800S 2017-09-11T21:23:37.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13231 0.85932 0.94713 0.88125 1.23692 1.01312 1.20568 0.43038 0.14232 0.38652 1.13247 0.85918 0.97386 0.84629 1.05175 1.28323 1.06772 0.36420 0.42210 0.19654 1.13245 0.85921 0.97054 0.85576 1.33893 1.04260 1.01617 0.43565 0.24768 0.31954 1.15932 0.83084 0.82309 0.77379 1.11660 0.93407 0.98545 0.27459 0.05168 0.13458 1.15906 0.83110 0.82570 0.72841 0.98636 1.05990 1.10604 0.14111 0.26045 0.35351 1.17429 0.81398 0.71825 0.63008 0.90865 0.86337 0.85714 0.14450 -0.00385 0.03697 1.17421 0.81387 0.72013 0.65069 0.88940 0.87617 0.90385 0.11925 0.03914 0.09107 1.17429 0.81394 0.72276 0.58773 0.90216 0.87440 0.85688 0.02246 0.05064 -0.01127 1.17434 0.81398 0.72645 0.60389 0.85358 0.86319 0.88128 0.00527 0.04717 0.10217 1.17430 0.81407 0.73121 0.65742 0.88751 0.85189 0.90766 0.24810 0.13100 0.13701 1.17419 0.81402 0.72264 0.67465 0.86425 0.95007 0.89713 0.09793 0.21389 0.15916 1.17420 0.81398 0.71966 0.70114 0.89164 0.90561 0.90711 0.13508 0.21120 0.18214 1.17425 0.81415 0.72550 0.62091 0.88758 0.88003 0.91215 0.15549 0.11439 0.18650 1.17430 0.81369 0.74896 0.42115 0.90300 0.87290 0.83082 -0.14402 -0.02113 0.07592 1.17454 0.81369 0.80061 0.24729 0.76252 0.84915 0.86355 0.18577 0.07574 0.08216 1.17451 0.81363 0.78930 0.30340 0.94347 0.81587 0.75036 0.09741 0.09969 0.15225 1.17425 0.81378 0.75450 0.37407 0.83718 0.89773 0.89323 -0.03079 0.03929 0.13282 1.17424 0.81420 0.73628 0.69162 0.93341 0.94240 0.82725 0.19329 0.23405 0.12395 1.17420 0.81431 0.72542 0.67907 0.92019 0.89959 0.91093 0.22782 0.17850 0.20170 1.17423 0.81374 0.75079 0.43135 0.91640 0.89148 0.85661 -0.10008 0.00963 0.11947 1.17425 0.81382 0.76395 0.26084 0.93275 0.87160 0.83122 -0.08523 0.09319 0.14658 1.17435 0.81398 0.75020 0.55080 0.92240 0.88342 0.82003 0.09728 0.20574 0.21000 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22.72455 22.73234 22.76446 22.82461 31.53332 31.57435 41.52156 41.55669 41.57852 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85925 0.95044 0.90464 1.23223 0.99243 1.18704 0.44552 0.17140 0.39645 1.13253 0.85913 0.97607 0.85906 1.03723 1.28546 1.05396 0.37390 0.43123 0.21042 1.13253 0.85917 0.97118 0.88116 1.29734 1.05158 1.01700 0.44310 0.23683 0.37955 1.15932 0.83093 0.82252 0.75530 0.99077 0.94014 1.09669 0.14971 0.09701 0.28526 1.15911 0.83109 0.82366 0.75089 0.97206 1.02473 1.12819 0.15897 0.20758 0.41709 1.17433 0.81399 0.71868 0.63480 0.89356 0.84981 0.86417 0.11496 0.02079 0.02960 1.17427 0.81387 0.71945 0.65839 0.88835 0.86297 0.89438 0.11782 0.03856 0.08164 1.17432 0.81400 0.72091 0.59684 0.87955 0.88516 0.85256 0.00026 0.10061 0.00005 1.17441 0.81403 0.72615 0.60823 0.84414 0.82469 0.89442 -0.01188 -0.01098 0.14802 1.17435 0.81413 0.73101 0.65260 0.86627 0.85867 0.89920 0.18415 0.15486 0.13970 1.17424 0.81405 0.72108 0.69950 0.85172 0.94539 0.88961 0.08368 0.21633 0.18232 1.17424 0.81401 0.71685 0.71611 0.87849 0.90044 0.90361 0.10804 0.21222 0.18406 1.17431 0.81418 0.72275 0.64160 0.87203 0.87797 0.90040 0.14525 0.12907 0.16969 1.17428 0.81378 0.74281 0.41768 0.90128 0.88587 0.82539 -0.12760 -0.05130 0.17338 1.17467 0.81366 0.80144 0.30936 0.73219 0.84426 0.84634 0.20063 0.08308 0.06876 1.17462 0.81364 0.78908 0.35713 0.91873 0.84860 0.69138 0.05684 0.04433 0.16258 1.17434 0.81378 0.75444 0.42923 0.81810 0.91098 0.85960 -0.09529 0.01134 0.19298 1.17426 0.81427 0.73264 0.70733 0.87651 0.95369 0.85514 0.15514 0.23081 0.14204 1.17425 0.81435 0.72344 0.69494 0.91987 0.88333 0.90098 0.22606 0.17364 0.20404 1.17430 0.81380 0.74667 0.48047 0.90258 0.89934 0.82641 -0.11063 -0.02805 0.19606 1.17433 0.81391 0.76065 0.30668 0.93154 0.84200 0.81956 -0.10489 0.07053 0.17661 1.17436 0.81402 0.74850 0.55822 0.92366 0.90021 0.79245 0.10638 0.16881 0.23868 1.17433 0.81414 0.74572 0.53630 0.90572 0.91103 0.81534 0.07256 0.14411 0.23355 1.17437 0.81431 0.75137 0.67462 0.94699 0.74762 0.93468 0.18648 0.10273 0.16967 1.17440 0.81415 0.75128 0.52767 0.91051 0.89941 0.79784 0.01130 0.13443 0.23600 1.17442 0.81416 0.75405 0.53810 0.93494 0.87993 0.78429 0.12772 0.00739 0.20567 0.51580 0.26313 0.51087 0.22709 0.51514 0.22073 0.51490 0.26749 0.51311 0.29913 0.51703 0.25274 0.51018 0.24285 0.50974 0.26029 0.51611 0.25283 0.51257 0.24864 0.51474 0.27336 0.51412 0.29249 0.50916 0.29579 0.51261 0.22868 0.51300 0.25935 0.51029 0.27064 0.51346 0.26114 0.51098 0.27276 0.48314 0.19114 0.51646 0.25313 0.51459 0.24888 0.51294 0.25297 0.50971 0.24585 0.50995 0.24911 0.51622 0.26267 0.51595 0.26155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271809 -0.218995 -0.269432 -0.127657 -0.473369 -0.114668 -0.249703 -0.024265 -0.011213 -0.474951 -0.577929 -0.608063 -0.447251 0.244421 0.125615 0.143080 0.130504 -0.641826 -0.714882 0.099065 0.209080 -0.425298 -0.352789 -0.502823 -0.256987 -0.220669 0.221072 0.262040 0.264131 0.217613 0.187757 0.230232 0.246968 0.229966 0.231062 0.238792 0.211902 0.193390 0.195048 0.258716 0.227648 0.219071 0.225405 0.216254 0.325716 0.230411 0.236528 0.234088 0.244443 0.240945 0.221113 0.222501 0.00000 -4.92111753e-01 8.99046895e-01 1.15347475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2508 2.2851 2.9318 3.9220 -141.8093 -146.7331 -159.1474 -5.1455 -4.2769 -0.2134 7.4206 2.4968 -9.9175 -5.1455 -4.2769 -0.2134 43.9321 88.8775 -36.1504 -31.3945 -1.1710 -12.6824 5.9134 -11.3015 2.8879 11.4944 -6999.2142 -3447.6715 -1417.7477 -634.1944 86.2138 -685.0086 109.0904 106.1374 157.1916 -1638.5656 -1600.5914 -870.6041 142.3086 93.6100 -169.0120 0 -1149.5076806 6.097E-9 1.756E-5 5.5170544,1.856334,-7.3733884,-3.8255832,-3.1797829,-0.1586848 C01 [X(C21H26N2O3)] -0.4921118 0.8990469 1.1534748 @ -0.000029590 0.000009152 0.000009229 -0.000007620 0.000016090 -0.000046411 0.000013366 -0.000000314 -0.000020975 0.000017768 -0.000017665 0.000043014 0.000026022 -0.000034877 -0.000012555 0.000017128 0.000059687 -0.000024697 -0.000011813 -0.000043374 0.000026256 -0.000025668 -0.000029354 0.000018734 -0.000026241 0.000073061 -0.000031343 -0.000014615 -0.000007507 -0.000009727 -0.000013745 -0.000013401 -0.000005091 0.000004492 -0.000012291 0.000001990 0.000025379 0.000003877 -0.000007689 -0.000017057 -0.000006336 -0.000051523 0.000036766 -0.000028029 0.000025792 0.000005589 -0.000042568 0.000029690 -0.000022489 0.000032430 0.000064525 0.000012522 0.000002710 0.000007581 -0.000015158 -0.000006194 0.000016836 -0.000014410 0.000032845 0.000012143 0.000025368 -0.000008296 -0.000020467 -0.000005487 -0.000008471 0.000002284 -0.000005385 -0.000005237 0.000004198 0.000017830 0.000009200 0.000001335 -0.000009638 0.000011202 -0.000002143 0.000008801 -0.000007236 -0.000003806 -0.000002899 -0.000002792 0.000002862 0.000014511 0.000002840 0.000002376 -0.000004593 -0.000011868 -0.000000135 0.000002616 -0.000006335 -0.000006793 -0.000001207 0.000001453 0.000004956 0.000006836 0.000007140 0.000003158 0.000008760 -0.000002742 -0.000006512 -0.000001748 -0.000006302 -0.000000324 0.000008325 0.000003535 0.000001166 -0.000010297 0.000015043 -0.000007600 -0.000001245 -0.000000647 0.000004762 -0.000005994 0.000003363 0.000005208 0.000002864 0.000016091 -0.000000406 0.000008581 0.000001865 -0.000004430 -0.000015283 0.000002316 0.000010196 0.000006974 -0.000002549 0.000008023 0.000001895 0.000004602 0.000007768 -0.000001837 0.000000972 0.000005105 -0.000004041 -0.000001984 -0.000006754 -0.000003069 0.000003632 -0.000005422 0.000003122 -0.000004115 0.000000946 0.000002796 -0.000000631 -0.000006289 -0.000005850 -0.000001990 -0.000009345 -0.000006970 -0.000005604 -0.000020636 0.000003203 0.000003981 -0.000006132 0.000002431 0.000001621 -0.000002927 328.2362999999998 AuxInfo=1/0/N:19,18,24,13,25,26,22,23,12,11,10,8,20,6,14,21,9,16,7,17,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:52OO1O1NNCCCCCCCCC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s6;s9;s8;s12;s1s2s7;s3s11;s5s14s16;s4;s13;s14;s5s20;s20;s21;s1;s22;s23s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s5;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000164936 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:19,18,24,13,25,26,22,23,12,11,10,8,20,6,14,21,9,16,7,17,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:52OO1O1NNCCCCCCCCC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s6;s9;s8;s12;s1s2s7;s3s11;s5s14s16;s4;s13;s14;s5s20;s20;s21;s1;s22;s23s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s5;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3351.inp" -scrdir="/scratch/" chk=000164936-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 000164936 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000382 0.000069 0.087170 0.014587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.870762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2469.8671422349 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C21H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:19,18,24,13,25,26,22,23,12,11,10,8,20,6,14,21,9,16,7,17,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:52OO1O1NNCCCCCCCCC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s6;s9;s8;s12;s1s2s7;s3s11;s5s14s16;s4;s13;s14;s5s20;s20;s21;s1;s22;s23s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s5;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2975881 0.1532775 0.1228948 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= 21736 NPrTT= 110370 LenC2= 19017 LenP2D= 59268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 296 296 297 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.03394983393 -1149.18520390775 -0.151254073818 -1149.28821224526 -0.103008337513 -1148.49945218244 0.788760062821 -1149.44051681309 -0.941064630645 -1149.49968462352 -0.059167810432 -1149.50692625154 -0.007241628022 -1149.50765452879 -0.000728277249 -1149.50773820400 -0.000083675211 -1149.50775356192 -0.000015357917 -1149.50776341150 -0.000009849581 -1149.50777592226 -0.000012510762 -1149.50777220169 0.000003720570 -1149.50777619925 -0.000003997558 -1149.50777636924 -0.000000169987 -1149.50777637048 -0.000000001240 -1149.50777637072 -0.000000000247 -1149.50777637086 -0.000000000141 -1149.50777637085 0.000000000010 -1149.50777637 19 1.143794052463e+03 -7.618097051415e+03 2.854928080346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.95D+02 1.43D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.09D+02 4.35D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 5.49D-01 5.72D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.80D-04 9.32D-04. 97 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.80D-08 1.31D-05. 8 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.44D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.51D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 732 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.351 14.657 244.678 16.326 24.829 192.380 563.201 43.580 492.583 57.986 110.691 390.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12015.200S 2017-09-11T22:14:03.000+02:00 -18.81455 -18.76955 -18.73809 -14.03524 -13.99665 -10.03513 -9.97758 -9.95691 -9.94442 -9.93983 -9.93223 -9.92539 -9.92043 -9.91188 -9.91032 -9.90732 -9.90712 -9.90583 -9.90508 -9.90347 -9.90308 -9.89884 -9.89722 -9.89338 -9.89283 -9.88256 -1.01531 -0.93756 -0.93323 -0.89277 -0.85174 -0.76306 -0.75527 -0.73663 -0.71723 -0.68786 -0.67428 -0.67101 -0.66115 -0.64756 -0.62949 -0.61757 -0.58705 -0.57966 -0.55843 -0.53641 -0.53170 -0.51198 -0.50700 -0.49878 -0.47390 -0.46962 -0.45703 -0.44800 -0.44162 -0.42928 -0.42299 -0.41339 -0.41085 -0.40675 -0.39958 -0.39020 -0.38514 -0.38321 -0.38191 -0.37577 -0.37407 -0.37206 -0.36766 -0.36160 -0.35228 -0.34759 -0.34316 -0.33986 -0.32904 -0.32607 -0.32438 -0.32355 -0.31517 -0.31002 -0.30610 -0.30099 -0.29345 -0.29146 -0.28298 -0.27524 -0.27238 -0.26534 -0.26424 -0.24373 -0.23430 -0.20220 -0.19172 -0.18157 -0.16455 -0.08210 -0.05668 -0.02502 -0.00884 0.03182 0.04261 0.06381 0.07202 0.07649 0.08189 0.09138 0.09163 0.09628 0.10263 0.10759 0.11003 0.11497 0.12267 0.12378 0.12912 0.13138 0.13490 0.14129 0.14450 0.14703 0.14809 0.15317 0.15981 0.16078 0.16230 0.16373 0.16811 0.16943 0.17457 0.17641 0.18662 0.18804 0.19042 0.19437 0.19881 0.20204 0.20882 0.21168 0.21339 0.22423 0.22800 0.23276 0.23835 0.24116 0.24933 0.25122 0.25492 0.26021 0.26747 0.26858 0.27147 0.27955 0.28716 0.28964 0.29117 0.29540 0.30241 0.30797 0.31087 0.31664 0.32074 0.32627 0.33543 0.33951 0.34521 0.35153 0.35452 0.36030 0.36329 0.36684 0.37154 0.37515 0.38223 0.38358 0.38863 0.39693 0.40457 0.40659 0.41528 0.42131 0.42709 0.42896 0.43637 0.43872 0.44243 0.45497 0.45674 0.46667 0.47432 0.47907 0.48389 0.48952 0.49083 0.49688 0.51016 0.51425 0.52000 0.52742 0.53802 0.54065 0.55020 0.56114 0.57629 0.58703 0.59527 0.59925 0.60940 0.61371 0.61906 0.62560 0.63476 0.64134 0.65521 0.67490 0.69477 0.69810 0.70384 0.71864 0.73619 0.75973 0.76816 0.78163 0.78945 0.81109 0.81961 0.83397 0.84858 0.85669 0.85897 0.86651 0.87674 0.88792 0.90308 0.90451 0.91816 0.92236 0.92958 0.94279 0.96414 0.97047 0.97602 0.98774 1.00407 1.01054 1.01602 1.03491 1.04531 1.05530 1.06539 1.07210 1.08061 1.08305 1.09838 1.10081 1.10971 1.12490 1.13634 1.14415 1.15152 1.16118 1.17412 1.18040 1.18620 1.19616 1.21044 1.21948 1.22657 1.23808 1.25945 1.27278 1.28047 1.29337 1.31840 1.33132 1.35136 1.41541 1.42434 1.46050 1.46850 1.49331 1.53430 1.60304 1.68529 1.72732 1.73660 1.76201 22.33275 22.43208 22.49893 22.50355 22.53400 22.56704 22.57196 22.58447 22.60945 22.61712 22.62437 22.65023 22.66742 22.67720 22.69182 22.70295 22.71778 22.72454 22.73233 22.76446 22.82461 31.53332 31.57435 41.52157 41.55670 41.57853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271755 -0.218969 -0.269532 -0.127473 -0.473396 -0.115015 -0.249871 -0.023639 -0.011574 -0.475268 -0.577722 -0.607713 -0.447364 0.244187 0.125534 0.143083 0.130366 -0.641895 -0.714831 0.099027 0.209295 -0.425222 -0.352800 -0.502806 -0.257011 -0.220672 0.221080 0.262110 0.264058 0.217658 0.187874 0.230281 0.246971 0.230006 0.231048 0.238768 0.211893 0.193391 0.195078 0.258774 0.227650 0.219045 0.225381 0.216244 0.325716 0.230380 0.236527 0.234066 0.244453 0.240955 0.221126 0.222503 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 26 O 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 -0.271755 -0.218969 -0.269532 -0.127473 -0.147680 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6226 36.5918 47.7188 64.5084 71.3718 82.8900 102.6376 103.2387 116.4262 138.6966 147.2609 150.3461 160.2449 179.4986 202.6788 210.7279 224.2456 236.8670 243.8413 259.5996 280.3167 286.7293 309.0429 325.9833 337.3805 362.1469 373.6405 389.3228 416.6455 435.4777 474.5898 487.0683 498.4357 514.8821 532.8176 554.2750 575.6144 601.6643 608.7532 626.6585 630.3429 681.7817 688.3367 723.8024 727.4337 750.0672 757.3361 764.0101 785.2662 786.0917 822.9604 849.3566 857.8175 859.6298 872.8965 895.3971 904.3146 930.8190 933.4834 943.8474 959.3862 970.8658 974.8387 1003.2190 1009.3183 1031.2812 1044.1002 1051.3303 1070.2655 1072.3599 1101.4789 1112.2720 1114.1064 1119.1577 1121.2135 1139.9540 1149.2291 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