Gaussian 09 GINC-KIMIK2031 CBGUSER 000267972 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2221999999998 0 1 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7163.inp" -scrdir="/scratch/" chk=000267972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267972 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 24 5 5 4 14 17 21 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 41 42 16 43 44 19 45 46 18 20 21 22 47 48 49 23 50 51 24 52 24 53 1.2193 1.2241 1.3581 1.4798 1.4055 1.3563 1.4813 1.5348 1.5357 1.1086 1.108 1.5337 1.108 1.1066 1.5359 1.1073 1.1119 1.5348 1.1067 1.1099 1.5319 1.1099 1.1081 1.5343 1.107 1.1063 1.5347 1.1097 1.1114 1.5346 1.1061 1.1104 1.1139 1.1183 1.5355 1.1057 1.107 1.5271 1.1113 1.1067 1.4419 1.4078 1.4384 1.4102 1.0957 1.0956 1.0954 1.3857 1.0992 1.0783 1.3789 1.0896 1.427 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 3 1 1 2 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 3 3 3 12 12 41 13 13 13 16 16 43 15 15 15 19 19 45 3 3 18 17 17 21 16 16 16 47 47 48 17 17 23 4 4 18 18 18 24 5 5 20 22 22 23 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 17 17 21 2 23 23 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 12 41 42 41 42 42 16 43 44 43 44 44 19 45 46 45 46 46 18 20 20 21 22 22 47 48 49 48 49 49 23 50 50 18 51 51 24 52 52 20 24 24 23 53 53 121.4047 111.0039 127.5595 108.1682 124.3533 118.3255 117.3205 113.9666 109.5789 109.1972 109.0267 109.4057 105.3059 112.6184 109.159 110.1215 109.2976 109.9545 105.4317 112.5625 108.5937 109.6006 110.1998 109.745 105.9165 111.4122 110.03 110.297 109.9204 109.6793 105.3267 113.6627 109.7203 109.7323 108.267 110.0417 105.0511 111.3147 109.6653 110.2332 109.9354 109.8179 105.7239 114.4713 109.7655 109.1257 108.3486 109.3322 105.4055 111.7723 110.0555 109.8591 109.9718 109.901 105.069 112.3339 108.3503 108.2498 111.0532 109.5813 107.0943 111.2013 109.9785 110.2419 110.2676 109.234 105.7749 111.8421 109.3038 110.0245 109.7984 109.8286 105.8666 105.8522 132.4364 121.6995 104.9906 119.7957 135.2081 111.4853 111.0571 111.6435 107.3914 107.5122 107.5367 116.2572 121.6444 122.0913 109.9709 122.6127 127.4156 118.6884 119.8459 121.4652 118.6889 118.2006 123.1098 120.4315 121.2257 118.3427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 4 4 4 17 17 17 4 4 14 14 3 3 1 1 2 2 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 13 13 13 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 3 3 20 20 3 3 18 18 17 17 22 22 17 17 21 21 17 17 50 50 18 18 52 52 5 5 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 4 4 14 14 14 14 14 14 17 17 17 17 21 21 23 23 23 23 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 21 21 12 41 42 12 41 42 18 20 18 20 18 51 20 24 20 24 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 3 41 42 3 41 42 3 41 42 16 43 44 16 43 44 16 43 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49 21 22 21 22 23 50 23 50 4 51 4 51 24 52 24 52 5 24 5 24 23 53 23 53 22 53 22 53 -179.1216 -1.03 85.6797 -151.2655 -35.4503 -92.0727 30.9821 146.7973 1.2543 179.9798 179.1995 -2.075 0.3718 -179.316 177.0349 -3.259 -3.2733 176.4328 81.8125 -156.6029 -41.3069 -40.6515 80.9332 -163.7709 -155.518 -33.9334 81.3625 67.2263 -170.4785 -55.2054 -170.0075 -47.7123 67.5608 -55.3291 66.9662 -177.7607 -174.6891 63.1365 -52.6361 63.805 -58.3694 -174.142 -51.4765 -173.6508 70.5765 150.3565 28.9833 -85.9549 28.9719 -92.4013 152.6605 -87.2932 151.3336 36.3954 -179.9983 58.1244 -57.8797 -57.7606 -179.638 64.3579 57.5924 -64.285 179.7109 63.2041 -58.8733 -173.9218 -174.6152 63.3074 -51.7411 -60.3161 177.6065 62.558 -168.4317 69.065 -46.1568 -46.7112 -169.2145 75.5637 69.2097 -53.2936 -168.5154 69.2644 -52.2585 -170.3727 -167.8888 70.5883 -47.5258 -53.4981 -175.021 66.8648 163.7131 -73.8504 42.4048 -73.7357 48.7008 164.9559 41.4622 163.8988 -79.8461 176.7106 -61.4837 54.3641 54.4413 176.247 -67.9052 -61.3932 60.4125 176.2602 59.7335 179.4526 -60.5379 -61.7874 57.9317 177.9412 -177.8081 -58.0889 61.9205 -0.9626 178.2981 -179.8571 -0.5963 -177.0885 3.8571 1.4704 -177.5839 0.3888 -179.9423 -178.7006 0.9683 -0.3979 179.8211 178.5886 -1.1925 178.2511 -1.4396 -2.6992 177.6101 0.452 -179.6621 -179.7706 0.1152 -179.186 0.9249 0.5061 -179.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17639 LenP2D= 53818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00185 0.00201 0.00289 0.00300 0.00309 0.00346 0.00356 0.00375 0.00431 0.00734 0.00831 0.01074 0.01156 0.01618 0.01703 0.01769 0.01799 0.01970 0.02047 0.02126 0.02164 0.02333 0.02731 0.03358 0.03373 0.03390 0.03402 0.03440 0.03458 0.03499 0.03687 0.03739 0.04184 0.04490 0.04714 0.04734 0.04760 0.04764 0.04775 0.04804 0.04812 0.04896 0.04967 0.05009 0.05372 0.05486 0.05584 0.07578 0.08354 0.08379 0.08413 0.08436 0.08454 0.08468 0.08512 0.08664 0.08685 0.08715 0.09473 0.09676 0.11950 0.12204 0.12232 0.12274 0.12296 0.12340 0.12422 0.12486 0.12725 0.13065 0.13467 0.15562 0.15972 0.15994 0.16001 0.16004 0.16040 0.16093 0.20840 0.21623 0.21729 0.21889 0.21912 0.21951 0.22277 0.22453 0.22521 0.23046 0.23140 0.23929 0.24353 0.24675 0.24908 0.25015 0.25666 0.27910 0.28592 0.28835 0.28943 0.28951 0.29005 0.29023 0.29080 0.29331 0.29659 0.29757 0.30495 0.31764 0.31874 0.32279 0.32457 0.32475 0.32535 0.32585 0.32613 0.32661 0.32721 0.32764 0.32809 0.32830 0.32849 0.32900 0.32914 0.32949 0.32962 0.32987 0.33013 0.33039 0.33069 0.33257 0.33809 0.34070 0.34180 0.34202 0.34277 0.34856 0.35127 0.35436 0.36268 0.36686 0.39397 0.41273 0.41983 0.43447 0.43871 0.46877 0.47857 0.48928 0.52084 0.71165 0.94111 1.55952 RFO step: Lambda=-1.34321533D-08. 1 2 0.00090642 0.00000072 0.00000012 0.00000001 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 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 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0.00008 0.00007 0.00007 -0.00020 -0.00021 0.00001 0.00000 0.00025 0.00028 -0.00002 0.00000 0.00013 0.00003 0.00014 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00003 -0.00002 0.00001 2.44247 2.44639 2.63419 2.78641 2.62998 2.57186 2.79676 2.93147 2.93198 2.09606 2.09701 2.92388 2.09610 2.09674 2.92638 2.09678 2.09658 2.92097 2.09820 2.09751 2.92307 2.09494 2.09418 2.92110 2.09970 2.09892 2.92170 2.09494 2.08929 2.92108 2.09849 2.09597 2.08525 2.08894 2.92108 2.09929 2.09781 2.91720 2.09415 2.09695 2.72872 2.66445 2.71225 2.68788 2.09083 2.08983 2.09201 2.65757 2.06468 2.05632 2.64558 2.06789 2.70117 2.06423 2.07868 1.94458 2.25992 1.85239 2.15696 2.06280 2.06340 2.00335 1.89056 1.91289 1.90781 1.88887 1.85472 1.98616 1.90230 1.92059 1.89008 1.91048 1.84895 1.97448 1.90598 1.90609 1.89005 1.93031 1.85278 1.97755 1.90000 1.92499 1.90609 1.89930 1.85164 1.99712 1.88805 1.92537 1.88920 1.90912 1.84863 1.97760 1.90674 1.90664 1.90842 1.90913 1.85104 2.00264 1.91434 1.91968 1.87730 1.87554 1.86922 1.98052 1.90511 1.90912 1.90829 1.90138 1.85526 1.95947 1.87241 1.88834 1.94108 1.91770 1.88220 1.97269 1.91313 1.90763 1.91122 1.89696 1.85866 1.97112 1.89687 1.90672 1.91060 1.91410 1.86113 1.85655 2.29347 2.13312 1.82815 2.08908 2.36595 1.93214 1.94656 1.93973 1.88040 1.88049 1.88187 2.02160 2.16957 2.09201 1.94311 2.08433 2.25574 2.07685 2.10549 2.10085 2.05574 2.06715 2.16030 2.08536 2.12902 2.06880 -3.14059 0.00325 1.02132 -3.12427 -1.09787 -2.12299 0.01461 2.04101 -0.00395 3.12742 3.14019 -0.01162 -0.00121 -3.14098 3.10544 -0.03798 -0.02898 3.11078 1.33036 -2.84148 -0.82101 -0.80678 1.30456 -2.95815 -2.82334 -0.71200 1.30847 1.31929 -2.85769 -0.83863 -2.83609 -0.72989 1.28917 -0.82317 1.28303 -2.98109 -3.13137 1.02740 -0.99745 1.03365 -1.09077 -3.11562 -0.97450 -3.09892 1.15942 3.09283 0.98567 -1.02895 0.97761 -1.12955 3.13902 -1.04581 3.13022 1.11560 -3.06852 1.08235 -0.93536 -0.94751 -3.07983 1.18565 1.06651 -1.06580 -3.08352 1.25794 -0.85702 -2.90853 -2.91872 1.24950 -0.80200 -0.91214 -3.02710 1.20458 -3.08534 1.06489 -0.95835 -0.95396 -3.08691 1.17303 1.06608 -1.06688 -3.09012 1.14500 -0.95321 -3.03591 -3.00306 1.18191 -0.90078 -0.99570 -3.09391 1.10658 3.08426 -1.06171 0.96929 -1.06773 1.06947 3.10048 0.95297 3.09018 -1.16200 3.13486 -1.02464 0.99969 0.99658 3.12026 -1.13858 -1.02732 1.09636 3.12069 1.04561 3.13913 -1.04353 -1.07032 1.02320 3.12374 -3.10655 -1.01303 1.08750 0.00299 -3.13923 -3.12954 0.01143 -3.13984 -0.00140 -0.00984 3.12860 -0.00112 3.13842 3.14125 -0.00239 -0.00423 3.13910 3.13650 -0.00336 3.14133 0.00167 0.00274 -3.13692 -0.00359 3.14109 3.13627 -0.00223 -3.13458 0.00403 0.00507 -3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003136 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.839605e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 24 5 5 4 14 17 21 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 41 42 16 43 44 19 45 46 18 20 21 22 47 48 49 23 50 51 24 52 24 53 1.2925 1.2946 1.3939 1.4745 1.3917 1.361 1.48 1.5513 1.5515 1.1092 1.1097 1.5473 1.1092 1.1095 1.5486 1.1096 1.1095 1.5457 1.1103 1.1099 1.5468 1.1086 1.1082 1.5458 1.1111 1.1107 1.5461 1.1086 1.1056 1.5458 1.1105 1.1091 1.1035 1.1054 1.5458 1.1109 1.1101 1.5437 1.1082 1.1097 1.444 1.41 1.4353 1.4224 1.1064 1.1059 1.107 1.4063 1.0926 1.0882 1.4 1.0943 1.4294 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 14 3 1 1 2 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 3 3 3 12 12 41 13 13 13 16 16 43 15 15 15 19 19 45 3 3 18 17 17 21 16 16 16 47 47 48 17 17 23 4 4 18 18 18 24 5 5 20 22 22 23 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 17 17 21 2 23 23 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 12 41 42 41 42 42 16 43 44 43 44 44 19 45 46 45 46 46 18 20 20 21 22 22 47 48 49 48 49 49 23 50 50 18 51 51 24 52 52 20 24 24 23 53 53 119.102 111.4153 129.4825 106.1359 123.5848 118.1903 118.2236 114.7825 108.3211 109.6005 109.3105 108.2263 106.2662 113.7998 108.9932 110.0419 108.292 109.4638 105.9355 113.1282 109.2071 109.2109 108.2912 110.5996 106.1547 113.3088 108.8627 110.294 109.2091 108.8192 106.0902 114.4287 108.1791 110.3139 108.2452 109.381 105.9186 113.3062 109.2493 109.2441 109.344 109.3847 106.0563 114.7397 109.6859 109.9885 107.5624 107.4609 107.0996 113.4753 109.1544 109.3839 109.3377 108.9409 106.2988 112.268 107.2797 108.1961 111.2147 109.8773 107.8423 113.0275 109.6136 109.2998 109.5047 108.6872 106.4937 112.937 108.6833 109.2461 109.4694 109.6712 106.6333 106.372 131.407 122.2186 104.7459 119.6957 135.5584 110.7035 111.5307 111.1378 107.7388 107.7437 107.823 115.8293 124.3068 119.8636 111.3305 119.4252 129.2442 118.9945 120.6349 120.3705 117.7861 118.4379 123.7759 119.4826 121.984 118.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 17 4 4 4 17 17 17 4 4 14 14 3 3 1 1 2 2 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 13 13 13 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 3 3 20 20 3 3 18 18 17 17 22 22 17 17 21 21 17 17 50 50 18 18 52 52 5 5 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 4 4 14 14 14 14 14 14 17 17 17 17 21 21 23 23 23 23 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 21 21 12 41 42 12 41 42 18 20 18 20 18 51 20 24 20 24 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 3 41 42 3 41 42 3 41 42 16 43 44 16 43 44 16 43 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49 21 22 21 22 23 50 23 50 4 51 4 51 24 52 24 52 5 24 5 24 23 53 23 53 22 53 22 -179.9491 0.1942 58.4886 -179.0394 -62.9339 -121.6842 0.7878 116.8933 -0.2386 179.1895 179.9236 -0.6483 -0.0695 -179.9701 177.9266 -2.1772 -1.6628 178.2334 76.2034 -162.8267 -47.0642 -46.2464 74.7235 -169.514 -161.7849 -40.815 74.9475 75.5946 -163.7289 -48.0455 -162.4914 -41.815 73.8684 -47.1596 73.5169 -170.7997 -179.424 58.8549 -57.1599 59.215 -62.5062 -178.5209 -55.8418 -177.563 66.4223 177.2385 56.5019 -58.9268 56.0433 -64.6933 179.878 -59.8882 179.3752 63.9465 -175.8089 62.0192 -53.5885 -54.2818 -176.4537 67.9386 61.11 -61.0619 -176.6695 72.0975 -49.0818 -166.6265 -167.2025 71.6182 -45.9265 -52.2349 -173.4142 69.0412 -176.7683 61.0215 -54.9011 -54.6492 -176.8594 67.2181 61.0895 -61.1206 -177.0432 65.5963 -54.6193 -173.949 -172.0682 67.7162 -51.6135 -57.053 -177.2686 63.4017 176.717 -60.8304 55.5377 -61.1746 61.278 177.6461 54.6033 177.0559 -66.576 179.6198 -58.7018 57.2822 57.1064 178.7848 -65.2312 -58.8548 62.8236 178.8076 59.9036 179.8542 -59.7939 -61.3304 58.6202 178.9721 -177.9971 -58.0465 62.3054 0.1828 -179.8525 -179.3102 0.6546 -179.9142 -0.0959 -0.5628 179.2554 -0.0714 179.8169 179.9723 -0.1394 -0.2429 179.8588 179.7084 -0.1899 179.9847 0.0944 0.1578 -179.7325 -0.2057 179.9731 179.6929 -0.1283 -179.5984 0.229 0.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3162397 0.1485032 0.1105467 -9.97366 -9.96950 -9.95898 -9.94511 -9.94011 -9.93664 -9.93472 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.6239 -0.5213 -1.1417 3.8351 -153.0551 -144.0500 -143.8989 4.8875 8.8411 4.8386 -6.0538 2.9514 3.1024 4.8875 8.8411 4.8386 20.7467 -66.4873 56.4298 -26.0736 -2.8592 60.2579 -12.0459 -49.5302 12.6866 -16.9752 -8271.3113 -4076.2320 -1377.6408 1046.9365 350.4201 934.1407 -663.0221 221.7418 -623.8231 -2085.0941 -1625.7554 -818.1307 -297.6940 81.8961 297.4417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2951638 0.1472617 0.1097844 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17590 LenP2D= 53355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1053.98122097305 -1054.14631728677 -0.165096313722 -1054.39692977913 -0.250612492357 -1052.39195696707 2.004972812059 -1054.45003289800 -2.058075930933 -1054.56460430969 -0.114571411691 -1054.61495790343 -0.050353593739 -1054.61706380024 -0.002105896816 -1054.61928046715 -0.002216666907 -1054.61996053939 -0.000680072241 -1054.62001865006 -0.000058110663 -1054.62002025504 -0.000001604988 -1054.62005946565 -0.000039210612 -1054.62006540836 -0.000005942704 -1054.62006411033 0.000001298025 -1054.62006551559 -0.000001405258 -1054.62006562478 -0.000000109193 -1054.62006562812 -0.000000003340 -1054.62006562823 -0.000000000107 -1054.62006562832 -0.000000000090 -1054.62006563 20 1.050298774542e+03 -6.724541308661e+03 2.484459073907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. 1.42575338e+00 -2.05098203e-01 -4.49160042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.091845197 -0.013481167 -0.028611050 0.029714406 0.039823025 0.079108791 -0.018706545 0.010727071 0.017954801 0.021379739 -0.012120734 -0.016444432 0.055423664 -0.026548048 -0.041509441 0.003566293 0.005146420 0.005381715 0.000785822 0.005169302 0.001701094 -0.000698265 -0.000609159 0.005473447 0.002588379 -0.000123593 -0.004016163 -0.000877585 0.003180621 -0.006188538 -0.000444183 -0.001828369 0.007245967 0.008100887 0.002751422 -0.006721578 -0.000069216 -0.001332340 -0.003644355 0.006271268 -0.009260211 0.002705516 -0.002318657 -0.002042689 0.005257949 -0.000373712 -0.003454504 -0.000351939 0.003286364 -0.004205336 -0.003855568 0.011634718 0.000328017 0.001549198 -0.004780235 -0.002823659 0.001379242 0.017956774 0.004385017 0.009630979 -0.010282806 0.006843119 0.009124931 0.006377961 -0.005753455 -0.009951508 -0.005774631 -0.006248327 -0.011189062 -0.018827699 0.004870632 0.007418990 -0.002104191 0.000783926 0.000166528 0.003089415 -0.001815031 -0.000625947 -0.001449533 0.000818769 0.000315342 -0.000147767 -0.000865414 -0.001230123 0.002147767 -0.000560928 0.000126810 0.003203778 0.005687137 0.002703502 0.000105304 0.002284231 0.000987954 -0.001047746 0.001929024 -0.001429879 0.000140574 -0.000509989 0.001933531 0.001187467 -0.000427801 -0.000796158 0.000440918 -0.002338085 -0.001137532 0.000663468 0.002654890 -0.000188749 -0.001702534 -0.000394675 0.001600189 -0.000857097 -0.003359543 0.001968234 -0.000540516 0.002170540 0.001175302 -0.000246668 0.002127648 -0.002600084 0.001694691 -0.000588707 -0.005993246 -0.008931088 0.002814649 -0.003375238 -0.001715252 0.002621396 -0.000329843 0.001128261 -0.002051833 -0.000817403 0.000468972 0.002907437 -0.000759565 -0.000138534 0.001855905 0.001251439 0.002716475 -0.002408017 -0.006229526 -0.006074175 -0.003873654 0.001567472 -0.002184165 0.007101430 -0.000751322 -0.005855077 -0.005898915 -0.003022676 0.005519749 -0.003185439 -0.004781461 -0.002470431 -0.001438038 -0.002219033 0.000870389 0.000566033 0.001042496 0.091845197 0.013323188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.64546313575 -1054.64547784714 -0.000014711390 -1054.64547735655 0.000000490593 -1054.64547783577 -0.000000479219 -1054.64547794114 -0.000000105376 -1054.64547795499 -0.000000013848 -1054.64547795787 -0.000000002879 -1054.64547795804 -0.000000000171 -1054.64547795802 0.000000000021 -1054.64547796 9 1.049333710039e+03 -6.655676469491e+03 2.450678835548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802960 -18.802268 -14.213048 -14.093166 -14.052408 -9.982571 -9.975839 -9.958592 -9.950675 -9.946086 -9.943219 -9.941756 -9.936690 -9.908387 -9.897539 -9.894687 -9.889640 -9.884939 -9.881167 -9.877885 -9.870344 -9.869713 -9.869622 -9.863994 -1.110773 -0.985913 -0.955044 -0.821936 -0.800817 -0.752486 -0.737294 -0.723409 -0.710989 -0.695874 -0.675904 -0.661270 -0.650600 -0.623861 -0.595693 -0.592339 -0.566822 -0.553599 -0.541103 -0.524988 -0.508585 -0.501807 -0.494695 -0.488830 -0.478783 -0.475091 -0.471099 -0.450413 -0.447513 -0.427594 -0.423594 -0.420422 -0.410253 -0.406842 -0.403926 -0.390213 -0.383083 -0.375198 -0.370141 -0.361794 -0.360438 -0.349697 -0.343241 -0.341557 -0.337840 -0.328505 -0.323299 -0.313634 -0.306794 -0.301731 -0.294614 -0.285563 -0.283482 -0.281544 -0.274220 -0.270605 -0.269310 -0.265477 -0.262889 -0.262464 -0.258014 -0.253011 -0.249683 -0.245983 -0.240475 -0.220999 -0.142226 -0.082060 -0.041909 -0.013870 0.043633 0.058003 0.066566 0.075322 0.084685 0.085592 0.089666 0.094563 0.100366 0.103061 0.109019 0.113320 0.117302 0.121136 0.125400 0.127690 0.130209 0.133683 0.139175 0.140313 0.149460 0.153032 0.156239 0.158593 0.166952 0.168948 0.173248 0.177117 0.177532 0.180552 0.185748 0.190144 0.192040 0.193240 0.195120 0.200344 0.203271 0.208170 0.210936 0.213124 0.219875 0.224718 0.225770 0.231030 0.231833 0.238357 0.244045 0.246513 0.253156 0.256271 0.263510 0.266555 0.272695 0.276718 0.282033 0.285654 0.290207 0.290815 0.296696 0.304206 0.308886 0.311854 0.321877 0.322647 0.322890 0.332138 0.334085 0.341732 0.343814 0.346309 0.353935 0.359124 0.361181 0.370654 0.376594 0.379002 0.381939 0.384672 0.387523 0.394147 0.398687 0.406526 0.412813 0.419355 0.431261 0.436086 0.439981 0.453550 0.460757 0.468724 0.477152 0.483637 0.488763 0.494240 0.500055 0.508263 0.514935 0.519090 0.524680 0.528165 0.541070 0.545342 0.550864 0.559374 0.568386 0.581320 0.585389 0.598084 0.603751 0.629841 0.630134 0.644983 0.655742 0.664587 0.683757 0.685498 0.691662 0.716161 0.729087 0.744453 0.752421 0.769017 0.793631 0.819669 0.822394 0.835035 0.867750 0.885434 0.895558 0.899041 0.905801 0.910453 0.921632 0.944670 0.948812 0.967590 0.971334 0.987496 0.994767 1.004052 1.017935 1.028961 1.033836 1.055760 1.059213 1.069293 1.078223 1.080130 1.097171 1.099159 1.111661 1.128382 1.131011 1.141323 1.151778 1.153831 1.172444 1.182690 1.184683 1.194113 1.205056 1.213253 1.214472 1.236660 1.261785 1.275955 1.294564 1.314765 1.339260 1.350068 1.354119 1.392617 1.417121 1.432752 1.444977 1.458914 1.545605 1.552166 1.577280 1.761704 22.237440 22.474199 22.499790 22.525816 22.550520 22.555517 22.576896 22.587580 22.620538 22.638767 22.649393 22.658891 22.670664 22.677531 22.685771 22.690078 22.697800 22.709186 22.755058 31.352270 31.446134 31.508006 41.454110 41.556237 29.116739 29.116843 22.046678 22.044948 22.048513 15.954963 15.952827 15.957789 15.953438 15.953637 15.952676 15.955172 15.954722 15.957562 15.958234 15.958410 15.958363 15.958222 15.958078 15.958076 15.957816 15.959209 15.957809 15.957748 2.492261 1.899356 2.818296 1.632047 1.796955 1.908620 1.432779 1.460030 1.435613 1.448088 1.452781 2.029930 1.465594 1.447959 1.600984 1.524278 1.424389 1.635288 1.564081 1.697116 1.387686 1.250120 1.307495 1.406565 1.788952 1.701714 1.676534 1.244930 1.880440 1.382496 1.473502 1.143563 1.311767 0.987499 1.161179 0.975774 1.035911 1.525998 1.087440 1.081875 1.076963 1.114180 1.199808 1.226130 1.263126 1.238659 1.143429 1.141184 1.139310 1.266484 1.146736 1.287200 1.224025 1.255578 1.763545 1.421719 1.245377 1.646336 1.562325 1.289842 1.974054 1.469342 1.474605 1.481749 2.575848 1.512940 2.435146 1.757646 1.844659 1.728252 1.882909 1.938016 1.618003 1.170580 1.371394 1.696547 1.326714 1.378404 1.173473 1.127228 1.218745 1.153295 1.294859 1.093342 1.417386 1.307426 1.283240 1.215107 1.752269 1.295810 1.276268 1.467339 1.334823 1.367384 1.411699 1.278214 1.691218 1.521009 1.171253 1.336502 1.454907 1.331483 1.212404 1.698523 1.085684 1.511624 1.319162 1.387613 1.279497 1.327642 1.322143 1.500674 1.472041 1.282043 1.324267 1.388020 1.325706 1.581140 1.361609 2.119055 1.561284 1.468175 1.358549 1.518723 1.646629 1.466935 1.499952 1.436297 1.378388 1.477875 1.515554 1.372057 1.582500 1.620545 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2.997103 4.206301 3.012569 4.702321 5.330823 57.413124 57.417316 57.413055 57.414390 57.403618 57.411587 57.408283 57.412453 57.407516 57.402735 57.394614 57.391080 57.385171 57.377009 57.383316 57.390890 57.382453 57.375045 57.384257 80.066918 80.081052 80.059093 105.851179 105.838356 1.049333710039D+03 PT21972.100S Fri Mar 2 01:05:20 2018 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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13258 0.85893 0.97929 0.91974 0.96432 1.11630 1.27226 0.17995 0.36844 0.39443 1.13259 0.85894 0.97755 0.92958 1.33546 1.03546 0.98219 0.41163 0.31818 0.22661 1.15924 0.83090 0.83107 0.72904 0.96661 1.08882 0.99910 0.11849 0.31389 0.14255 1.15998 0.83012 0.90638 0.80501 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13276 0.85882 0.99018 0.93694 0.96990 1.05753 1.25806 0.23453 0.37427 0.39756 1.13275 0.85884 0.98851 0.94061 1.35996 1.03630 0.89153 0.45088 0.36332 0.20109 1.15926 0.83089 0.82963 0.74591 0.95415 1.12650 0.96626 0.10138 0.38657 0.11548 1.16009 0.83002 0.91314 0.82403 1.11984 0.86367 0.82789 0.23368 0.26182 -0.01820 1.15966 0.83044 0.89276 0.66090 0.98355 0.96195 0.96189 0.12878 0.29959 0.10277 1.17431 0.81421 0.72277 0.64265 0.88196 0.86722 0.89891 0.10095 0.13014 0.15256 1.17431 0.81422 0.72334 0.62528 0.85736 0.91254 0.88068 0.06510 0.18214 0.15254 1.17431 0.81424 0.72434 0.62058 0.89981 0.87424 0.87593 0.15231 0.10867 0.14290 1.17431 0.81421 0.72405 0.61688 0.86074 0.91091 0.87873 0.05843 0.19833 0.14840 1.17429 0.81426 0.72342 0.62230 0.89839 0.87176 0.88672 0.15270 0.09043 0.14547 1.17431 0.81420 0.72336 0.62239 0.86187 0.91068 0.87718 0.05118 0.18925 0.14578 1.17429 0.81421 0.72426 0.64000 0.88001 0.84936 0.93067 0.14723 0.04408 0.18248 1.17430 0.81419 0.72185 0.63308 0.85820 0.91974 0.87765 0.04969 0.18836 0.14515 1.17432 0.81417 0.73599 0.64703 0.90831 0.93113 0.79750 0.13361 0.14767 0.10452 1.17432 0.81423 0.72488 0.61424 0.86218 0.90981 0.87677 0.05105 0.18056 0.14622 1.17431 0.81428 0.72444 0.60923 0.85404 0.91772 0.87870 0.05309 0.18778 0.14109 1.17430 0.81391 0.76130 0.32284 0.84244 0.83814 0.92661 -0.09600 0.17219 -0.15029 1.17432 0.81391 0.75668 0.44730 0.93183 0.81078 0.88407 -0.09338 0.20026 -0.11447 1.17427 0.81436 0.72514 0.68371 0.88531 0.91393 0.89838 0.17418 0.23094 0.20165 1.17430 0.81403 0.74945 0.56606 0.90089 0.78566 0.95094 0.15804 0.21295 0.17727 1.17433 0.81414 0.76140 0.53256 0.87023 0.82263 0.92027 0.14095 0.23186 0.16913 1.17438 0.81406 0.75144 0.56312 0.90612 0.77047 0.93547 0.01976 0.22830 0.16801 1.17440 0.81398 0.76796 0.36586 0.82861 0.85142 0.88815 -0.15821 0.19707 -0.16975 1.17436 0.81409 0.75198 0.55989 0.96559 0.77573 0.88019 0.16250 0.21677 0.09338 0.51406 0.28978 0.51408 0.29642 0.51437 0.29023 0.51461 0.29273 0.51450 0.28940 0.51622 0.29419 0.51391 0.29064 0.51549 0.29124 0.51379 0.28349 0.51408 0.27295 0.51385 0.30047 0.51359 0.30141 0.51139 0.29228 0.51113 0.24402 0.51405 0.29919 0.51229 0.27409 0.51509 0.26978 0.51227 0.24343 0.51404 0.30517 0.51315 0.29715 0.51280 0.27248 0.51458 0.29925 0.51067 0.27365 0.51165 0.27609 0.51135 0.28548 0.50421 0.20371 0.51121 0.21209 0.51289 0.23296 0.50647 0.20755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.210544 -0.223794 -0.216034 -0.015964 0.017685 -0.385692 -0.387505 -0.387331 -0.385001 -0.379747 -0.370198 -0.386582 -0.382191 -0.394235 -0.354263 -0.354665 0.394557 0.188705 -0.701851 -0.489595 -0.437508 -0.331125 0.440500 -0.394481 0.196159 0.189499 0.195395 0.192658 0.196098 0.189586 0.195450 0.193263 0.202717 0.212970 0.185678 0.185002 0.196325 0.244852 0.186764 0.213627 0.215128 0.244304 0.180788 0.189691 0.214719 0.186168 0.215676 0.212261 0.203165 0.292079 0.276698 0.254147 0.285988 0.00000 1.68389320e+00 -5.80516107e-02 -4.99982752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2800 -0.1476 -1.2708 4.4671 -157.7505 -145.0199 -139.5110 -0.8555 8.5405 5.2872 -10.3233 2.4072 7.9162 -0.8555 8.5405 5.2872 43.7034 -53.8331 54.7990 -5.4183 0.1295 57.8137 7.9013 -51.0295 25.0666 -11.0113 -8748.8792 -3838.7052 -1379.2794 668.7528 316.2307 603.9730 -647.7856 181.2233 -516.0453 -2079.8012 -1652.2520 -820.1005 -243.8928 79.5068 171.9317 0 -1054.645478 5.384E-9 6.55E-6 -7.6751574,1.7896869,5.8854704,-0.6360485,6.3496572,3.9309012 C01 [X(C19H29N3O2)] 1.6838932 -0.0580516 -0.4999828 @ -0.000020425 0.000000611 -0.000011203 0.000000616 0.000006231 0.000014069 -0.000013958 -0.000023628 0.000003411 0.000018058 0.000000085 -0.000002971 0.000024387 -0.000002096 0.000001740 -0.000005181 -0.000001628 0.000002444 0.000000913 0.000006200 -0.000004738 0.000008682 -0.000007999 -0.000009313 -0.000007621 -0.000000939 -0.000003794 -0.000006444 -0.000008876 0.000004205 0.000002412 0.000005068 0.000009758 -0.000006037 -0.000000320 -0.000001839 0.000001348 -0.000000967 -0.000011280 -0.000001416 -0.000009006 0.000003543 0.000006403 0.000008418 0.000007954 0.000003804 -0.000001868 -0.000001437 -0.000006194 0.000021618 -0.000006188 -0.000005693 -0.000010912 0.000006696 0.000007819 0.000011621 0.000001242 0.000009960 -0.000002802 -0.000002160 -0.000011143 0.000004335 0.000013965 -0.000006489 -0.000006590 0.000003957 -0.000016662 0.000001362 0.000000986 -0.000001546 -0.000002793 0.000002628 0.000002804 -0.000004857 -0.000000873 0.000003858 -0.000005697 -0.000004431 0.000005461 0.000001753 -0.000004109 0.000000851 -0.000008212 -0.000001017 0.000005498 0.000001048 0.000003828 -0.000000436 -0.000003428 -0.000004375 0.000006492 0.000005639 -0.000001727 0.000004074 -0.000004585 0.000003217 0.000003476 -0.000002377 0.000002929 -0.000001330 -0.000001988 -0.000005546 0.000005390 -0.000004402 -0.000006411 0.000004446 0.000003128 -0.000000955 0.000000035 -0.000002864 -0.000001672 0.000001697 -0.000007004 0.000000006 0.000001777 0.000006826 0.000001080 -0.000001550 0.000003379 -0.000003257 -0.000000802 -0.000002748 0.000000867 -0.000004889 -0.000000872 0.000001639 0.000000217 0.000006717 -0.000003488 0.000002163 0.000000079 -0.000002793 0.000000481 0.000007284 -0.000004003 -0.000002547 0.000012424 0.000001653 0.000001690 0.000002623 -0.000001184 -0.000000320 0.000007868 0.000003595 0.000000444 0.000010185 -0.000003048 -0.000002966 0.000002530 0.000003003 -0.000001276 -0.000007015 0.000003452 -0.000005579 -0.000002320 0.000001318 -0.000004751 0.000001760 0.000000625 302.2221999999998 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267972 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H29N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8635.inp" -scrdir="/scratch/" chk=000267972-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 000267972 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000067 0.083839 0.023565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2101.0184272383 298 692 298 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H29N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,22,24,14,20,21,18,23,17,4,3,5,1,2/E:(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:53O1O1NN2NCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s17;s16;s17;s4s18;s18;s5s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2951638 0.1472617 0.1097844 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= 20503 NPrTT= 102969 LenC2= 17590 LenP2D= 53355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1054.00774087934 -1054.17192968345 -0.164188804107 -1054.43963057462 -0.267700891170 -1052.33870162152 2.100928953097 -1054.39140622429 -2.052704602765 -1054.59928257118 -0.207876346892 -1054.63523114584 -0.035948574664 -1054.63744758658 -0.002216440735 -1054.64306325806 -0.005615671480 -1054.64489447822 -0.001831220164 -1054.64501256400 -0.000118085776 -1054.64501606657 -0.000003502576 -1054.64538859461 -0.000372528035 -1054.64539349555 -0.000004900941 -1054.64538830142 0.000005194129 -1054.64539392367 -0.000005622244 -1054.64539505320 -0.000001129535 -1054.64539508565 -0.000000032453 -1054.64539508746 -0.000000001809 -1054.64539508755 -0.000000000090 -1054.64539508758 -0.000000000029 -1054.64539509 21 1.049333982237e+03 -6.655676741351e+03 2.450678936788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 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= 740000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 8.28D+02 1.68D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.75D+02 3.27D+00. 159 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.13D+00 6.88D-02. 159 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.31D-04 1.27D-03. 76 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.13D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 5.68D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.28D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 722 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.302 20.234 214.963 -14.109 31.723 185.097 606.517 63.272 385.546 -32.673 118.209 392.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9363.600S Fri Mar 2 01:44:34 2018 -18.80296 -18.80226 -14.21305 -14.09316 -14.05241 -9.98257 -9.97585 -9.95858 -9.95068 -9.94608 -9.94321 -9.94175 -9.93669 -9.90837 -9.89752 -9.89469 -9.88964 -9.88494 -9.88117 -9.87789 -9.87035 -9.86972 -9.86963 -9.86400 -1.11077 -0.98591 -0.95504 -0.82194 -0.80081 -0.75249 -0.73729 -0.72341 -0.71099 -0.69587 -0.67591 -0.66127 -0.65060 -0.62386 -0.59569 -0.59234 -0.56682 -0.55360 -0.54110 -0.52499 -0.50858 -0.50181 -0.49470 -0.48883 -0.47878 -0.47509 -0.47110 -0.45040 -0.44751 -0.42760 -0.42359 -0.42042 -0.41025 -0.40684 -0.40392 -0.39021 -0.38308 -0.37520 -0.37014 -0.36179 -0.36044 -0.34970 -0.34324 -0.34156 -0.33784 -0.32850 -0.32330 -0.31363 -0.30679 -0.30173 -0.29461 -0.28557 -0.28348 -0.28154 -0.27422 -0.27060 -0.26931 -0.26548 -0.26289 -0.26246 -0.25801 -0.25301 -0.24969 -0.24598 -0.24047 -0.22100 -0.14222 -0.08206 -0.04191 -0.01388 0.04364 0.05799 0.06657 0.07532 0.08470 0.08560 0.08968 0.09457 0.10036 0.10307 0.10902 0.11331 0.11729 0.12113 0.12541 0.12769 0.13021 0.13368 0.13917 0.14031 0.14946 0.15304 0.15623 0.15860 0.16695 0.16894 0.17325 0.17712 0.17753 0.18054 0.18575 0.19014 0.19204 0.19324 0.19512 0.20036 0.20327 0.20818 0.21095 0.21313 0.21988 0.22471 0.22577 0.23103 0.23185 0.23836 0.24403 0.24651 0.25316 0.25628 0.26352 0.26655 0.27270 0.27673 0.28204 0.28568 0.29022 0.29080 0.29671 0.30420 0.30888 0.31185 0.32187 0.32265 0.32289 0.33215 0.33408 0.34175 0.34380 0.34633 0.35395 0.35915 0.36122 0.37063 0.37661 0.37899 0.38194 0.38467 0.38756 0.39417 0.39869 0.40653 0.41283 0.41937 0.43130 0.43608 0.43997 0.45351 0.46074 0.46872 0.47714 0.48366 0.48875 0.49423 0.50005 0.50826 0.51495 0.51909 0.52469 0.52818 0.54111 0.54534 0.55085 0.55937 0.56840 0.58130 0.58539 0.59807 0.60376 0.62985 0.63015 0.64496 0.65575 0.66459 0.68377 0.68547 0.69166 0.71615 0.72910 0.74444 0.75245 0.76902 0.79363 0.81967 0.82240 0.83503 0.86773 0.88544 0.89556 0.89904 0.90581 0.91046 0.92165 0.94466 0.94883 0.96760 0.97134 0.98750 0.99476 1.00407 1.01794 1.02897 1.03385 1.05577 1.05922 1.06929 1.07822 1.08014 1.09718 1.09916 1.11166 1.12839 1.13101 1.14132 1.15178 1.15383 1.17245 1.18270 1.18469 1.19412 1.20506 1.21325 1.21448 1.23666 1.26179 1.27595 1.29458 1.31477 1.33929 1.35007 1.35413 1.39261 1.41713 1.43277 1.44499 1.45893 1.54559 1.55217 1.57729 1.76169 22.23744 22.47421 22.49979 22.52582 22.55052 22.55552 22.57690 22.58758 22.62054 22.63877 22.64940 22.65890 22.67067 22.67753 22.68577 22.69008 22.69780 22.70918 22.75506 31.35227 31.44614 31.50801 41.45411 41.55624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.210558 -0.223817 -0.216073 -0.015947 0.017740 -0.385813 -0.387431 -0.387562 -0.385001 -0.379206 -0.370205 -0.386862 -0.382173 -0.393937 -0.354333 -0.354545 0.394390 0.188698 -0.701952 -0.489220 -0.437609 -0.331142 0.440412 -0.394506 0.196188 0.189537 0.195365 0.192647 0.196120 0.189613 0.195454 0.193266 0.202621 0.212868 0.185693 0.185006 0.196331 0.244867 0.186767 0.213613 0.215073 0.244259 0.180792 0.189728 0.214683 0.186154 0.215701 0.212271 0.203187 0.291970 0.276730 0.254128 0.286021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C C C C C C C C -0.210558 -0.223817 -0.216073 -0.015947 0.017740 -0.000088 0.000581 -0.001829 0.003718 0.036284 0.000494 0.054336 0.018207 0.065395 0.016187 0.046292 0.394390 0.188698 -0.070793 -0.197250 -0.160879 -0.077014 0.440412 -0.108485 0.00000 1.68848575e+00 1.84428833e-01 -4.50693746e-01 3.18301531e+02 2.02342999e+01 2.14962969e+02 -1.41091859e+01 3.17233509e+01 1.85097242e+02 -14.1337 -12.3207 -6.1932 -0.0003 0.0005 0.0007 4.7480 11.0757 18.0546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6858 -3.7771 16.9380 28.9992 36.0768 59.7551 65.1663 73.3141 79.2444 86.0634 110.2655 120.3818 124.3930 147.0848 158.4212 167.6635 182.5481 194.5266 225.6173 232.2789 257.9930 266.4378 283.0632 304.9304 319.7209 341.8066 354.5471 396.4066 424.8864 454.4461 458.3396 469.8106 482.5956 533.3834 563.5827 575.7518 617.1299 635.1140 699.9748 703.4972 715.8704 725.2893 733.2167 754.7710 755.6925 763.2207 794.0059 802.5422 815.0003 818.7470 828.3457 854.0244 872.8156 885.8150 903.3718 904.4492 913.8357 920.7391 947.1706 983.4586 983.9867 989.1198 998.5721 1025.9051 1031.5006 1042.4799 1058.4959 1070.2301 1076.5906 1081.0715 1094.8312 1110.0500 1115.7906 1123.3731 1127.4918 1153.1969 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