Gaussian 09 GINC-KIMIK2102 CBGUSER 000005598 EM64L-G09RevD.01 14-Apr-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 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26885.inp" -scrdir="/scratch/" chk=000005598.chk nprocshared=8 mem=21GB #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 000005598 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 26 11 12 6 8 11 10 12 37 15 17 38 7 12 27 9 28 29 9 30 31 32 33 11 13 34 14 35 36 15 16 18 17 19 20 21 39 40 22 41 23 42 24 43 23 44 45 25 26 46 47 48 49 50 51 1.2297 1.2285 1.4548 1.4529 1.3819 1.4591 1.3857 1.0155 1.369 1.3767 1.0105 1.5243 1.5118 1.0952 1.5271 1.0972 1.094 1.5225 1.0938 1.0952 1.0968 1.0933 1.5218 1.5206 1.0969 1.5063 1.0972 1.0963 1.3593 1.4064 1.4759 1.3965 1.409 1.3994 1.5196 1.0962 1.0978 1.3997 1.0859 1.3977 1.0848 1.3467 1.0894 1.3935 1.0868 1.087 1.5025 1.5058 1.0947 1.095 1.0946 1.0956 1.0901 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 12 15 15 17 3 3 3 7 7 12 6 6 6 9 9 28 3 3 3 9 9 30 7 7 7 8 8 32 4 4 4 11 11 13 1 1 3 2 2 4 10 10 10 14 14 35 13 13 15 5 5 14 14 14 17 5 5 16 15 15 15 21 21 39 16 16 22 17 17 23 18 18 24 19 19 23 20 20 22 21 21 25 24 24 24 46 46 47 24 24 24 49 49 50 3 3 3 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 11 11 12 37 37 17 38 38 7 12 27 12 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 13 34 13 34 34 3 10 10 4 6 6 14 35 36 35 36 36 15 16 16 14 18 18 17 19 19 16 20 20 21 39 40 39 40 40 22 41 41 23 42 42 24 43 43 23 44 44 22 45 45 25 26 26 46 47 48 47 48 48 49 50 51 50 51 51 111.8448 123.3448 124.4638 123.7802 117.8382 117.6886 110.1734 125.3077 124.5186 103.7225 108.368 108.5808 114.6603 111.2451 109.9082 102.6575 111.3354 112.4362 109.9097 112.5577 107.9272 104.3554 110.9107 107.5909 113.2524 111.6371 108.903 103.3665 109.5826 113.0487 109.8933 112.6858 108.1845 108.8154 112.7851 105.2811 112.1928 106.3532 110.9889 124.8341 121.6709 113.3539 123.5398 122.9923 113.1662 111.8551 109.9994 111.5315 109.1302 108.9676 105.1157 125.0897 125.291 109.6193 106.9624 121.0157 132.022 106.1289 135.095 118.7762 107.116 130.2251 122.6589 115.3913 110.1833 109.5859 110.7556 106.8671 103.3068 119.193 121.1374 119.6687 117.5526 121.458 120.9895 128.241 114.3244 117.4345 120.7814 119.5182 119.7004 121.038 119.4042 119.5578 125.2816 120.3842 114.3324 110.4355 111.5427 110.429 107.7997 108.7196 107.8084 109.7035 115.2461 109.7033 106.9474 108.0051 106.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 37 37 37 10 10 37 37 17 17 38 38 15 15 38 38 3 3 3 12 12 12 27 27 27 3 3 7 7 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 13 13 34 34 4 4 4 11 11 11 34 34 34 10 10 35 35 36 36 13 13 16 16 13 13 15 15 5 5 5 14 14 14 14 14 19 19 14 14 17 17 5 5 16 16 15 15 39 39 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 21 21 21 26 26 26 21 21 21 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 7 12 27 7 12 27 9 30 31 9 30 31 1 10 1 10 11 13 34 11 13 34 2 6 2 6 14 18 14 18 16 20 16 20 9 28 29 9 28 29 9 28 29 2 4 2 4 2 4 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 3 1 3 1 3 14 35 36 14 35 36 14 35 36 15 16 15 16 15 16 5 18 5 18 17 19 17 19 21 39 40 21 39 40 5 20 5 20 22 41 22 41 23 42 23 42 24 43 24 43 24 43 23 44 23 44 22 45 22 45 25 26 25 26 20 45 20 45 46 47 48 46 47 48 49 50 51 49 50 51 -15.8699 -138.1211 102.5289 170.6255 48.3743 -70.9757 -7.6402 -129.9177 111.0727 165.7782 43.5007 -75.5089 164.6302 -11.0974 -8.0531 176.2192 44.3925 -80.7736 158.0612 -145.3849 89.449 -31.7163 166.6127 -7.2378 -3.6235 -177.474 -0.0089 179.9993 179.8135 -0.1782 0.002 -179.9889 -179.8221 0.1869 32.5638 -84.9796 153.7686 150.5358 32.9924 -88.2593 -83.9784 158.4781 37.2264 149.0537 -37.0573 33.746 -152.3649 -92.4348 81.4543 -37.325 79.7879 -159.4594 81.2255 -161.6616 -40.9089 -158.4466 -41.3337 79.419 27.9328 -88.9614 150.3098 148.6602 31.766 -88.9629 -87.9878 155.118 34.3891 150.5814 -33.5388 -83.9068 91.9731 37.6174 -146.5027 -77.4278 161.1238 44.8973 159.2624 37.8139 -78.4125 40.4332 -81.0153 162.7583 -89.9992 90.0238 31.9495 -148.0275 146.222 -33.7551 -179.9677 0.0228 0.0124 -179.9971 179.9688 -0.0145 -0.0112 -179.9945 -90.0122 36.3167 149.3382 89.9984 -143.6726 -30.6511 0.0055 179.9973 179.9921 -0.0162 179.9896 0.3386 0.0079 -179.6431 179.9982 -0.0057 0.0085 -179.9954 93.0697 -87.0804 -32.9673 146.8827 -144.8129 35.037 0.0074 -179.9264 179.6636 -0.2701 0.0074 179.9766 -179.9888 -0.0195 -179.9955 -0.5116 0.1586 179.6424 -0.0154 -179.9846 179.9183 -0.0509 119.664 -0.1915 -120.0535 -59.8473 -179.7028 60.4351 121.3942 0.651 -120.1166 -59.0682 -179.8114 59.421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 18106 LenP2D= 55638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.46D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00187 0.00212 0.00275 0.00376 0.00579 0.00665 0.00752 0.00982 0.01018 0.01157 0.01319 0.01375 0.01648 0.01698 0.01799 0.01908 0.02012 0.02074 0.02085 0.02087 0.02108 0.02135 0.02137 0.02152 0.02221 0.02532 0.02713 0.02909 0.03100 0.03489 0.03722 0.04474 0.04723 0.04789 0.05012 0.05113 0.05218 0.05455 0.05554 0.05694 0.05742 0.06015 0.06358 0.06471 0.06634 0.06826 0.06929 0.07014 0.07061 0.07166 0.07243 0.07321 0.08576 0.09139 0.09217 0.10255 0.10794 0.13128 0.13588 0.15273 0.15580 0.15710 0.15947 0.15953 0.15967 0.15998 0.16000 0.16005 0.16027 0.16065 0.16083 0.16140 0.16315 0.17004 0.18703 0.20257 0.21114 0.21944 0.22004 0.22495 0.22595 0.22829 0.23353 0.23923 0.24057 0.24722 0.24838 0.25044 0.25216 0.25404 0.27034 0.27811 0.28382 0.28662 0.28973 0.29761 0.30243 0.30834 0.31505 0.32091 0.32281 0.32853 0.33535 0.33911 0.34001 0.34016 0.34042 0.34094 0.34127 0.34192 0.34204 0.34219 0.34252 0.34295 0.34321 0.34367 0.34379 0.34458 0.34658 0.34789 0.34924 0.35173 0.35233 0.35310 0.35421 0.35526 0.36012 0.36427 0.37337 0.39745 0.41334 0.41675 0.44338 0.45101 0.45314 0.45480 0.45854 0.45985 0.46458 0.47583 0.48224 0.51392 0.53448 0.58922 0.85928 0.91052 RFO step: Lambda=-6.83128932D-08. 1 2 3 0.00181238 0.00000272 0.00000000 0.00000248 0.00000047 0.00000047 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 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 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 2.40465 2.39659 2.80700 2.81077 2.58951 2.79443 2.60577 1.93786 2.65380 2.64113 1.92630 2.92175 2.89875 2.10395 2.93313 2.08702 2.07961 2.93506 2.08640 2.08983 2.08922 2.08296 2.90955 2.96669 2.08749 2.85074 2.08924 2.09326 2.65093 2.75298 2.86263 2.72502 2.68816 2.66724 2.87423 2.09334 2.09184 2.66220 2.07049 2.66501 2.07094 2.58134 2.07992 2.69486 2.07014 2.07057 2.87488 2.87122 2.09415 2.08547 2.09397 2.09392 2.08224 2.09335 1.95733 2.18042 2.14335 2.19276 2.05286 2.02358 1.91850 2.15037 2.21229 1.79451 1.98066 1.91770 2.00766 1.90036 1.86174 1.78868 1.91086 1.95415 1.94147 1.98298 1.88463 1.80796 1.93223 1.90383 1.97767 1.96747 1.87405 1.82583 1.92044 1.96372 1.92132 1.95181 1.88090 1.95893 1.96858 1.88419 1.93141 1.83787 1.87544 2.15289 2.10653 2.02375 2.15313 2.12082 2.00888 1.97838 1.86328 1.89159 1.92783 1.93110 1.86707 2.19362 2.22361 1.86596 1.90057 2.09548 2.28605 1.87286 2.34032 2.06999 1.86687 2.27703 2.13928 1.97093 1.91227 1.89197 1.92815 1.90825 1.84783 2.07805 2.11169 2.09344 2.05075 2.12220 2.11023 2.22759 2.00022 2.05536 2.11577 2.08608 2.08133 2.11250 2.08650 2.08418 2.10442 2.17986 1.99874 1.94034 1.95417 1.93303 1.88956 1.85821 1.88490 1.92635 1.97979 1.92967 1.88131 1.85792 1.88394 -0.39065 -2.57032 1.63038 2.68310 0.50342 -1.57906 -0.00731 -2.13275 2.09195 -3.08272 1.07503 -0.98346 3.09622 -0.04025 -0.12015 3.02656 0.55178 -1.64426 2.56953 -2.77664 1.31050 -0.75889 3.01846 -0.09499 0.06092 -3.05252 -0.00531 -3.10220 -3.08270 0.10359 0.00653 -3.13874 3.08107 -0.06420 0.61974 -1.44248 2.75117 2.78164 0.71941 -1.37012 -1.41371 2.80725 0.71771 2.74765 -0.42151 0.68775 -2.48142 -1.42133 1.69269 -0.63867 1.42457 -2.76106 1.40176 -2.81818 -0.72063 -2.75037 -0.68713 1.41042 0.40390 -1.65874 2.53412 2.49864 0.43600 -1.65433 -1.65154 2.56900 0.47867 2.68299 -0.46358 -1.38406 1.75256 0.63737 -2.50920 -1.20157 2.95507 0.94935 2.87083 0.74428 -1.26145 0.87292 -1.25363 3.02383 -1.70909 1.43081 0.38098 -2.76231 2.44506 -0.69822 -3.14116 -0.05082 0.00184 3.09218 -3.13803 0.00848 0.00213 -3.13455 -0.64929 1.50793 -2.76644 2.54833 -1.57764 0.43118 -0.00527 3.13965 3.13231 -0.00596 3.13924 -0.00431 0.00299 -3.14057 -3.13337 0.00594 0.00404 -3.13983 2.02609 -1.12077 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-0.00010 0.00006 -0.00008 0.00007 0.00005 -0.00001 0.00006 -0.00010 0.00020 -0.00011 -0.00003 -0.00010 0.00006 -0.00002 0.00029 0.00041 0.00053 0.00189 0.00201 0.00212 0.00008 0.00025 0.00020 -0.00145 -0.00128 -0.00133 -0.00125 -0.00128 0.00050 0.00047 0.00155 0.00163 0.00165 0.00087 0.00095 0.00097 -0.00064 -0.00079 0.00003 -0.00012 0.00028 -0.00044 -0.00131 -0.00203 -0.00022 -0.00004 0.00144 0.00163 -0.00054 -0.00071 -0.00058 -0.00075 -0.00092 -0.00079 -0.00064 -0.00080 -0.00067 -0.00103 -0.00088 -0.00091 -0.00077 -0.00113 -0.00099 0.00058 0.00067 0.00064 0.00073 0.00082 0.00079 0.00050 0.00059 0.00056 -0.00043 -0.00058 -0.00053 -0.00052 -0.00067 -0.00062 -0.00056 -0.00071 -0.00066 -0.00050 -0.00047 -0.00053 -0.00049 -0.00051 -0.00048 -0.00074 -0.00074 -0.00082 -0.00066 -0.00066 -0.00074 -0.00076 -0.00076 -0.00083 0.00068 0.00032 0.00077 0.00041 0.00071 0.00035 -0.00052 0.00031 -0.00022 0.00061 0.00039 0.00017 0.00009 -0.00013 0.00106 0.00102 0.00092 0.00015 0.00011 0.00001 0.00008 -0.00009 0.00026 0.00009 0.00021 0.00033 -0.00003 0.00009 -0.00029 -0.00038 -0.00008 -0.00017 0.00072 0.00011 0.00074 0.00013 0.00082 0.00021 -0.00004 0.00000 -0.00016 -0.00012 0.00001 0.00002 0.00010 0.00011 -0.00054 -0.00073 0.00009 -0.00010 0.00005 0.00004 0.00001 0.00000 0.00314 0.00316 0.00319 0.00331 0.00333 0.00336 0.00472 0.00477 0.00490 0.00454 0.00459 0.00472 2.40465 2.39650 2.80710 2.81058 2.58951 2.79441 2.60582 1.93784 2.65373 2.64123 1.92628 2.92170 2.89888 2.10396 2.93312 2.08701 2.07963 2.93511 2.08642 2.08982 2.08920 2.08298 2.90956 2.96679 2.08744 2.85077 2.08924 2.09325 2.65088 2.75296 2.86260 2.72503 2.68817 2.66723 2.87429 2.09340 2.09187 2.66222 2.07050 2.66502 2.07094 2.58131 2.07994 2.69485 2.07014 2.07057 2.87488 2.87118 2.09413 2.08550 2.09396 2.09389 2.08229 2.09335 1.95745 2.18011 2.14364 2.19244 2.05292 2.02373 1.91847 2.15045 2.21234 1.79454 1.98050 1.91770 2.00762 1.90055 1.86173 1.78886 1.91088 1.95418 1.94152 1.98285 1.88450 1.80801 1.93219 1.90391 1.97752 1.96752 1.87408 1.82592 1.92052 1.96361 1.92132 1.95176 1.88088 1.95888 1.96862 1.88417 1.93136 1.83798 1.87542 2.15302 2.10655 2.02360 2.15321 2.12092 2.00870 1.97825 1.86343 1.89166 1.92781 1.93107 1.86704 2.19349 2.22372 1.86597 1.90061 2.09560 2.28593 1.87285 2.34036 2.06996 1.86685 2.27699 2.13933 1.97087 1.91230 1.89202 1.92814 1.90837 1.84771 2.07805 2.11171 2.09342 2.05073 2.12219 2.11026 2.22755 2.00024 2.05538 2.11579 2.08604 2.08135 2.11249 2.08650 2.08419 2.10446 2.17975 1.99880 1.94025 1.95424 1.93309 1.88955 1.85827 1.88481 1.92655 1.97968 1.92964 1.88121 1.85798 1.88392 -0.39036 -2.56991 1.63091 2.68498 0.50543 -1.57694 -0.00723 -2.13249 2.09215 -3.08417 1.07375 -0.98479 3.09497 -0.04153 -0.11965 3.02703 0.55333 -1.64263 2.57118 -2.77577 1.31145 -0.75792 3.01781 -0.09578 0.06096 -3.05264 -0.00503 -3.10264 -3.08401 0.10156 0.00632 -3.13878 3.08252 -0.06257 0.61920 -1.44319 2.75059 2.78088 0.71850 -1.37091 -1.41435 2.80644 0.71704 2.74663 -0.42239 0.68684 -2.48219 -1.42246 1.69170 -0.63809 1.42524 -2.76042 1.40249 -2.81736 -0.71984 -2.74987 -0.68654 1.41098 0.40348 -1.65932 2.53359 2.49812 0.43533 -1.65495 -1.65210 2.56829 0.47801 2.68249 -0.46405 -1.38459 1.75206 0.63686 -2.50968 -1.20231 2.95434 0.94853 2.87016 0.74362 -1.26218 0.87216 -1.25438 3.02300 -1.70841 1.43113 0.38175 -2.76190 2.44577 -0.69787 3.14150 -0.05051 0.00162 3.09279 -3.13764 0.00865 0.00221 -3.13469 -0.64823 1.50894 -2.76552 2.54848 -1.57753 0.43119 -0.00519 3.13956 3.13257 -0.00587 3.13944 -0.00398 0.00296 -3.14047 -3.13366 0.00556 0.00396 -3.14001 2.02681 -1.12066 -0.12160 3.01411 -2.14838 0.98734 0.00156 3.13796 -3.13822 -0.00181 0.00074 -3.14129 -3.13850 0.00266 3.11850 -0.00197 -0.01706 -3.13752 -0.00352 3.13851 -3.13994 0.00209 2.12620 0.01021 -2.09471 -1.03444 3.13275 1.02783 2.00539 -0.10774 -2.22663 -1.11621 3.05385 0.93495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.008920 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.595649e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 26 11 12 6 8 11 10 12 37 15 17 38 7 12 27 9 28 29 9 30 31 32 33 11 13 34 14 35 36 15 16 18 17 19 20 21 39 40 22 41 23 42 24 43 23 44 45 25 26 46 47 48 49 50 51 1.2725 1.2682 1.4854 1.4874 1.3703 1.4787 1.3789 1.0255 1.4043 1.3976 1.0194 1.5461 1.534 1.1134 1.5521 1.1044 1.1005 1.5532 1.1041 1.1059 1.1056 1.1023 1.5397 1.5699 1.1047 1.5085 1.1056 1.1077 1.4028 1.4568 1.5148 1.442 1.4225 1.4114 1.521 1.1077 1.107 1.4088 1.0957 1.4103 1.0959 1.366 1.1006 1.4261 1.0955 1.0957 1.5213 1.5194 1.1082 1.1036 1.1081 1.1081 1.1019 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 10 12 15 15 17 3 3 3 7 7 12 6 6 6 9 9 28 3 3 3 9 9 30 7 7 7 8 8 32 4 4 4 11 11 13 1 1 3 2 2 4 10 10 10 14 14 35 13 13 15 5 5 14 14 14 17 5 5 16 15 15 15 21 21 39 16 16 22 17 17 23 18 18 24 19 19 23 20 20 22 21 21 25 24 24 24 46 46 47 24 24 24 49 49 50 3 3 3 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 11 11 12 37 37 17 38 38 7 12 27 12 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 13 34 13 34 34 3 10 10 4 6 6 14 35 36 35 36 36 15 16 16 14 18 18 17 19 19 16 20 20 21 39 40 39 40 40 22 41 41 23 42 42 24 43 43 23 44 44 22 45 45 25 26 26 46 47 48 47 48 48 49 50 51 50 51 51 112.147 124.9291 122.8047 125.6359 117.6203 115.9425 109.9219 123.207 126.7551 102.8179 113.4837 109.8762 115.0304 108.8824 106.6697 102.4838 109.4843 111.9646 111.238 113.6165 107.9815 103.5887 110.7087 109.0817 113.3121 112.7279 107.3752 104.6121 110.033 112.513 110.0836 111.8303 107.7675 112.2386 112.7915 107.956 110.6618 105.3022 107.455 123.3517 120.6953 115.9523 123.3652 121.5141 115.1006 113.3528 106.7578 108.3802 110.4568 110.6439 106.975 125.6851 127.4034 106.9115 108.8947 120.0622 130.981 107.3071 134.0904 118.602 106.9636 130.4642 122.5719 112.9261 109.5652 108.402 110.4747 109.3349 105.873 119.0637 120.9908 119.9454 117.4995 121.5929 120.9074 127.6317 114.6041 117.7635 121.2246 119.5234 119.2514 121.0374 119.5476 119.4149 120.5741 124.8966 114.5192 111.1731 111.9657 110.7546 108.2637 106.4676 107.9971 110.3718 113.4334 110.5622 107.7911 106.4511 107.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 37 37 37 10 10 37 37 17 17 38 38 15 15 38 38 3 3 3 12 12 12 27 27 27 3 3 7 7 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 13 13 34 34 4 4 4 11 11 11 34 34 34 10 10 35 35 36 36 13 13 16 16 13 13 15 15 5 5 5 14 14 14 14 14 19 19 14 14 17 17 5 5 16 16 15 15 39 39 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 21 21 21 26 26 26 21 21 21 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 7 12 27 7 12 27 9 30 31 9 30 31 1 10 1 10 11 13 34 11 13 34 2 6 2 6 14 18 14 18 16 20 16 20 9 28 29 9 28 29 9 28 29 2 4 2 4 2 4 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 3 1 3 1 3 14 35 36 14 35 36 14 35 36 15 16 15 16 15 16 5 18 5 18 17 19 17 19 21 39 40 21 39 40 5 20 5 20 22 41 22 41 23 42 23 42 24 43 24 43 24 43 23 44 23 44 22 45 22 45 25 26 25 26 20 45 20 45 46 47 48 46 47 48 49 50 51 49 50 -22.3824 -147.2687 93.4141 153.73 28.8437 -90.4734 -0.4188 -122.1973 119.8599 -176.6269 61.5946 -56.3482 177.4003 -2.3062 -6.8843 173.4091 31.6147 -94.2093 147.2234 -159.09 75.0859 -43.4814 172.9447 -5.4425 3.4906 -174.8966 -0.3042 -177.7432 -176.6256 5.9354 0.3744 -179.8366 176.5326 -3.6784 35.5086 -82.6481 157.6303 159.3762 41.2194 -78.5022 -80.9998 160.8434 41.1218 157.429 -24.151 39.4051 -142.1748 -81.4363 96.9838 -36.5932 81.6219 -158.1973 80.315 -161.4699 -41.2891 -157.5847 -39.3696 80.8112 23.1419 -95.0388 145.1942 143.1618 24.9811 -94.7859 -94.6263 147.193 27.426 153.7238 -26.5612 -79.3009 100.414 36.5187 -143.7663 -68.8446 169.3133 54.3937 164.4862 42.6442 -72.2755 50.0146 -71.8275 173.2529 -97.9238 81.9792 21.8284 -158.2686 140.0917 -40.0053 180.0246 -2.9117 0.1052 177.1688 -179.7958 0.4857 0.1219 -179.5967 -37.2018 86.3979 -158.5053 146.0085 -90.3919 24.7049 -0.3018 179.8886 179.468 -0.3416 179.8652 -0.2472 0.1712 -179.9411 -179.5289 0.3402 0.2316 -179.8993 116.0863 -64.2155 -7.0098 172.6885 -123.1399 56.5583 0.0911 179.7918 -179.7977 -0.097 0.0416 -179.9841 -179.8284 0.1459 178.7076 -0.0709 -0.9823 -179.7608 -0.2045 179.8212 -179.9059 0.1198 121.6426 0.4037 -120.2013 -59.4585 179.3026 58.6975 114.63 -6.4464 -127.8573 -64.2141 174.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2435999999998 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2632362 0.1437663 0.1012002 -9.99960 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0.01683 -0.00059 -0.01408 0.00333 0.00165 0.00332 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 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 1 2.1139 -1.3900 1.4626 2.9223 -120.2857 -168.3063 -155.4106 -1.0817 -9.1158 6.4290 27.7152 -20.3054 -7.4097 -1.0817 -9.1158 6.4290 -10.3809 61.1030 5.6449 48.6569 -34.9217 29.4220 0.3930 -16.1536 -11.8445 -23.2790 -7827.5287 -4708.4746 -763.8936 225.7704 -29.9229 51.4077 -0.0261 21.7098 -11.1008 -2243.4504 -1640.0839 -968.4103 64.5059 -79.3836 30.1734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2846837 0.1151144 0.0860399 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= 296 297 298 299 299 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 17510 LenP2D= 53394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.95D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1127.90603449193 -1127.82549695703 0.080537534895 -1128.23899180916 -0.413494852130 -1128.31741505015 -0.078423240990 -1128.45016176006 -0.132746709908 -1128.45868935824 -0.008527598177 -1128.46014532403 -0.001455965790 -1128.46038437187 -0.000239047843 -1128.46039814334 -0.000013771468 -1128.46029220093 0.000105942405 -1128.46029205691 0.000000144023 -1128.46029292655 -0.000000869641 -1128.46029319098 -0.000000264425 -1128.46029323081 -0.000000039833 -1128.46029323574 -0.000000004931 -1128.46029323586 -0.000000000114 -1128.46029323586 -0.000000000008 -1128.46029323582 0.000000000042 -1128.46029324 18 1.124695511837e+03 -7.303728162402e+03 2.712799078962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.31691027e-01 -5.46863038e-01 5.75415362e-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 8 8 7 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 0.006675918 -0.055832184 0.007214112 -0.016645159 0.041271538 -0.032174295 0.013712737 -0.015738307 0.004673419 -0.005981499 0.007376329 -0.006681207 0.034660305 0.005051890 -0.004316035 0.000936668 -0.000495979 -0.009949081 -0.007609971 0.008615612 -0.000921133 -0.004014560 -0.015815883 0.000013127 -0.005710601 0.000590140 0.006322716 -0.010496435 -0.004781997 -0.017209205 -0.015800356 0.045137345 0.001955945 0.028047159 -0.017457763 0.024948781 0.017643789 0.003421943 0.013571800 -0.057459115 -0.014469694 0.011865495 0.010358525 -0.014720050 0.003677627 -0.015501369 0.019815156 -0.005205731 0.027558143 0.013717495 -0.006899246 0.000178183 -0.018335825 0.008672006 -0.007616770 0.002925396 0.000592284 0.006471696 -0.000008998 -0.000256548 -0.016362939 -0.001798291 -0.001414052 -0.020652298 0.000227770 0.002026748 0.019934856 0.005929504 -0.003243561 0.013822803 0.009097141 0.006429930 -0.009857193 0.000643568 0.003365346 0.005355599 -0.002606974 -0.003947507 0.001472273 0.009712654 0.007396626 0.002468354 0.002036591 -0.005044455 -0.000689258 0.004971416 0.000216747 0.000198542 -0.006438276 0.003110401 -0.005305575 -0.007455324 -0.004401149 -0.001465008 -0.000115466 0.006220437 -0.005079237 -0.001482926 -0.001283011 0.005446519 -0.005218122 0.004187866 -0.000459812 -0.007567739 0.002026030 -0.006477096 0.004195267 -0.000630433 0.002715422 0.005704934 -0.004142279 0.005977823 -0.002620310 -0.000262667 0.008054046 0.000866349 0.001545104 -0.006434141 -0.000071075 0.002182418 -0.006906377 -0.000518606 -0.000172593 0.007715065 0.000707767 -0.000780492 -0.007839773 -0.002226999 -0.001345412 -0.003379618 0.004652341 -0.001187476 0.003098975 0.004967610 -0.001699973 0.004406117 0.001413620 -0.007019754 -0.005663108 -0.002196751 -0.001139539 0.005741768 -0.006140990 -0.000759055 0.007395794 -0.004949403 -0.000223496 -0.002263622 0.003984729 0.006831866 0.005623810 0.002029827 -0.006737448 0.057459115 0.012226319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.49192901562 -1128.49193556898 -0.000006553363 -1128.49193548168 0.000000087301 -1128.49193558723 -0.000000105545 -1128.49193559020 -0.000000002967 -1128.49193559124 -0.000000001042 -1128.49193559131 -0.000000000076 -1128.49193559135 -0.000000000034 -1128.49193559 8 1.122845718214e+03 -7.147174463819e+03 2.635635790131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735148 -18.730985 -14.038736 -14.037125 -14.031817 -10.006145 -9.999241 -9.960265 -9.958027 -9.939578 -9.939307 -9.933718 -9.922291 -9.914950 -9.913039 -9.911736 -9.911158 -9.904846 -9.902303 -9.901158 -9.899309 -9.898459 -9.896789 -9.896406 -9.895932 -9.891983 -0.954455 -0.942651 -0.895899 -0.876101 -0.849513 -0.761058 -0.747900 -0.736780 -0.730188 -0.697724 -0.695434 -0.688887 -0.659737 -0.640719 -0.633086 -0.616614 -0.590101 -0.583480 -0.579565 -0.549571 -0.538051 -0.523618 -0.507706 -0.497163 -0.479427 -0.474811 -0.472175 -0.455733 -0.442507 -0.434530 -0.424173 -0.411611 -0.409469 -0.407462 -0.400611 -0.394969 -0.392328 -0.386438 -0.380675 -0.377802 -0.369833 -0.364969 -0.363507 -0.355257 -0.348007 -0.347821 -0.347625 -0.340122 -0.335316 -0.333596 -0.327913 -0.324298 -0.323403 -0.319658 -0.306936 -0.303398 -0.300512 -0.299433 -0.289592 -0.286293 -0.241480 -0.225534 -0.218822 -0.217848 -0.203023 -0.196772 -0.194433 -0.173700 -0.042100 -0.029677 -0.027574 -0.020458 -0.007296 0.022111 0.055424 0.062292 0.071936 0.076025 0.081823 0.085871 0.089660 0.093127 0.101845 0.107167 0.107924 0.113311 0.115677 0.119658 0.123501 0.127803 0.129208 0.133440 0.134857 0.136885 0.142586 0.145229 0.148342 0.151045 0.155798 0.159471 0.161808 0.168953 0.176205 0.181499 0.185575 0.189168 0.194867 0.196317 0.203535 0.207553 0.209213 0.214389 0.219272 0.223070 0.229364 0.233722 0.234703 0.240109 0.242511 0.248712 0.256759 0.265804 0.268433 0.270940 0.277487 0.280472 0.282885 0.286956 0.290504 0.300379 0.302238 0.309438 0.313597 0.318431 0.322197 0.324512 0.334921 0.338221 0.342670 0.346479 0.349116 0.352877 0.358056 0.361079 0.369798 0.375293 0.380257 0.383808 0.386413 0.387702 0.396921 0.400440 0.403165 0.406875 0.414925 0.416185 0.420249 0.426350 0.431778 0.433430 0.440063 0.445139 0.453605 0.456225 0.462711 0.468748 0.471588 0.475698 0.484115 0.494649 0.496061 0.502587 0.517407 0.525680 0.526873 0.553089 0.555424 0.559081 0.577967 0.582284 0.587170 0.597517 0.610752 0.613657 0.616150 0.627487 0.640449 0.654020 0.669605 0.681514 0.692814 0.706422 0.716606 0.732327 0.743207 0.755433 0.779742 0.792735 0.810722 0.825262 0.830638 0.844201 0.851063 0.860675 0.872793 0.877181 0.888268 0.895914 0.900297 0.910036 0.917859 0.923036 0.933953 0.944914 0.951900 0.964181 0.974890 0.982460 0.988719 1.011355 1.012676 1.021024 1.028140 1.038538 1.052995 1.059749 1.071474 1.081340 1.089527 1.099079 1.103469 1.121859 1.125748 1.136951 1.141244 1.154847 1.156884 1.188242 1.193223 1.204890 1.219822 1.228038 1.236717 1.252364 1.268723 1.314788 1.322256 1.342752 1.357544 1.404476 1.417664 1.456568 1.476653 1.494135 1.510547 1.552650 1.708326 1.727208 22.318564 22.407712 22.422920 22.480923 22.514381 22.519871 22.579686 22.582504 22.592628 22.593909 22.611259 22.630859 22.638194 22.651457 22.654711 22.684459 22.690810 22.699281 22.729664 22.779599 22.820906 31.472140 31.524403 31.530762 41.565226 41.579354 29.117572 29.117749 22.045092 22.044533 22.045031 15.957096 15.956012 15.957444 15.957440 15.955257 15.958740 15.953727 15.958043 15.956029 15.957711 15.955996 15.957158 15.955921 15.955242 15.952642 15.956174 15.953560 15.956393 15.956582 15.954622 15.956174 2.284576 2.495538 1.806438 2.133727 2.008312 1.513573 1.503510 1.660512 1.553428 1.521411 1.526826 1.582069 1.672577 1.646799 1.352601 1.588919 1.512483 1.528762 1.563891 1.557008 1.448945 1.566621 1.429982 1.325190 1.280178 1.429187 1.320993 1.244146 1.356626 1.383318 1.132749 1.169188 1.264747 1.265114 1.288365 1.280965 0.977272 1.210262 1.273786 1.301502 1.301323 1.490193 1.421565 2.025284 1.015995 1.217933 1.459230 1.820179 1.205817 1.265648 1.660463 1.335614 1.453947 1.406072 1.372397 1.364890 1.294171 1.475995 1.462582 1.177389 1.213721 1.971568 2.119015 1.207703 2.240700 2.283686 1.321081 1.428657 1.470770 2.110487 2.082446 1.448758 1.582048 1.575651 1.213426 1.358619 1.182132 1.288025 1.351380 1.392823 1.397647 1.165748 1.266231 1.211758 1.189793 1.269167 1.196723 1.188755 1.493253 1.333490 1.217366 1.374511 1.204613 1.287333 1.077788 1.257303 1.160585 1.372507 1.367048 1.346517 1.471978 1.376884 1.109374 1.194824 1.473315 1.513672 1.354497 1.652903 1.136292 1.496710 1.421572 1.678001 1.319213 1.419978 1.352119 1.529043 1.524262 1.420882 1.548962 1.404827 1.562090 1.433775 1.436372 1.767101 1.547843 1.570098 1.690599 1.827954 1.689521 1.919693 1.736391 1.582574 1.468151 1.623042 1.576302 1.397368 1.659724 1.703452 1.550880 1.726029 1.713057 1.795025 2.012253 2.041465 1.922768 1.801425 1.796768 1.909086 2.005403 1.759417 1.951063 1.949083 1.879344 1.829422 2.149622 1.890148 2.055087 1.958512 2.111240 2.002354 1.881630 2.316747 2.359501 1.910233 2.360841 2.130693 2.210403 2.093263 2.069710 2.234214 2.351822 2.512527 2.510571 2.265492 2.479804 2.046533 2.058250 2.091764 2.004433 2.047403 2.602993 2.287238 2.483964 2.010926 2.103616 2.887373 2.460937 2.108965 2.084019 2.149785 2.333310 2.624600 2.620713 2.468021 2.445219 2.347001 2.596599 2.264691 2.681874 2.628540 2.485953 2.892419 2.674397 2.641548 2.713776 2.610875 2.756845 2.797359 2.951358 2.835379 2.776984 2.849349 3.114199 2.959289 2.632929 2.976985 3.010546 2.905964 2.922769 2.853914 2.689506 2.824186 2.859519 2.862060 2.901581 2.859659 2.737327 2.721748 2.699922 2.651175 2.736913 2.702358 2.728802 2.814039 2.790795 2.587095 2.758284 2.828427 2.797904 2.810645 2.758112 2.879983 2.802698 2.858666 3.035989 2.633182 2.986824 2.875453 2.895458 2.776625 2.816299 3.384834 3.016776 3.762933 3.424175 3.768443 5.180572 5.210381 57.410484 57.412451 57.407777 57.407674 57.408743 57.409428 57.409758 57.407226 57.403213 57.387862 57.391528 57.402096 57.398695 57.399713 57.370764 57.389497 57.397362 57.400287 57.391068 57.390324 57.387289 80.074710 80.072258 80.072211 105.843635 105.842302 1.122845718214D+03 PT23747.300S 2017-04-14T03:17:41.000+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 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 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 1.13244 0.85925 0.96844 0.84545 1.29751 1.06808 1.04260 0.44049 0.21638 0.37096 1.13244 0.85924 0.97005 0.84369 1.25501 1.03871 1.11253 0.41537 0.26028 0.34142 1.15915 0.83103 0.82318 0.66332 0.97344 0.94766 1.18469 0.09231 0.05355 0.43172 1.15913 0.83113 0.82152 0.71241 0.99570 1.07337 1.05650 0.17427 0.24740 0.28718 1.15906 0.83111 0.82691 0.71729 1.00316 1.00198 1.15045 0.16047 0.15293 0.43519 1.17427 0.81400 0.73907 0.56575 0.92234 0.78170 0.93904 0.06883 -0.01279 0.16751 1.17423 0.81419 0.72532 0.63122 0.84128 0.91265 0.93645 0.08348 0.15865 0.20781 1.17426 0.81425 0.73682 0.60082 0.78550 0.91523 0.96499 0.03318 0.09820 0.23926 1.17423 0.81423 0.72439 0.62137 0.91585 0.85227 0.92252 0.18866 0.07098 0.18867 1.17429 0.81388 0.73510 0.61488 0.92241 0.84034 0.86880 0.12604 0.04017 0.10477 1.17443 0.81397 0.78743 0.20378 0.87824 0.88427 0.76421 0.10168 0.07441 0.15728 1.17448 0.81406 0.79331 0.18995 0.85226 0.83290 0.82962 0.13120 0.09288 0.15373 1.17418 0.81402 0.71938 0.71363 0.89505 0.93205 0.88293 0.13493 0.21015 0.11946 1.17416 0.81377 0.73801 0.39060 0.90145 0.90612 0.86746 -0.10980 -0.10081 0.20747 1.17427 0.81385 0.75785 0.30482 0.87095 0.90106 0.84106 -0.01122 -0.10057 0.18620 1.17420 0.81374 0.75188 0.39527 0.91828 0.93288 0.82687 -0.11860 -0.05785 0.21038 1.17423 0.81385 0.76027 0.26113 0.93434 0.86058 0.84248 0.01181 -0.02770 0.18149 1.17413 0.81415 0.71885 0.70530 0.94924 0.87802 0.90378 0.26151 0.08389 0.16158 1.17433 0.81397 0.74918 0.54952 0.94575 0.90621 0.78072 0.20056 0.05772 0.23934 1.17429 0.81412 0.74480 0.52552 0.93773 0.90693 0.80518 0.18388 0.04883 0.24503 1.17440 0.81399 0.74788 0.50229 0.93567 0.82491 0.84071 0.12784 0.20190 0.13680 1.17435 0.81411 0.75178 0.51591 0.92203 0.92393 0.78707 0.00795 0.13225 0.24239 1.17436 0.81414 0.75317 0.51781 0.92332 0.92030 0.78595 -0.00871 0.10195 0.24214 1.17444 0.81403 0.75644 0.36031 0.90002 0.81762 0.84342 -0.12042 0.05508 0.01854 1.17418 0.81430 0.72695 0.71455 0.94011 0.90671 0.89928 0.25711 0.18214 0.17433 1.17418 0.81427 0.72582 0.71855 0.89842 0.92195 0.92490 0.18043 0.22309 0.22325 0.52035 0.20398 0.51417 0.23712 0.51642 0.23817 0.51667 0.22795 0.51870 0.24582 0.51843 0.25826 0.51700 0.23855 0.51594 0.20690 0.51533 0.24915 0.51802 0.25650 0.49268 0.16957 0.49890 0.19790 0.51596 0.25778 0.51405 0.24871 0.52064 0.23474 0.52074 0.24774 0.51976 0.23230 0.51998 0.24929 0.52028 0.25312 0.51228 0.26690 0.51350 0.24707 0.51211 0.26587 0.51228 0.25962 0.52197 0.26066 0.51225 0.26228 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 O O N 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 -0.241599 -0.228756 -0.160047 -0.358599 -0.438537 -0.159725 -0.485284 -0.362512 -0.473164 -0.240685 0.160291 0.135617 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0.50259 0.51741 0.52568 0.52687 0.55309 0.55542 0.55908 0.57797 0.58228 0.58717 0.59752 0.61075 0.61366 0.61615 0.62749 0.64045 0.65402 0.66961 0.68151 0.69281 0.70642 0.71661 0.73233 0.74321 0.75543 0.77974 0.79274 0.81072 0.82526 0.83064 0.84420 0.85106 0.86068 0.87279 0.87718 0.88827 0.89591 0.90030 0.91004 0.91786 0.92304 0.93395 0.94491 0.95190 0.96418 0.97489 0.98246 0.98872 1.01135 1.01268 1.02102 1.02814 1.03854 1.05300 1.05975 1.07147 1.08134 1.08953 1.09908 1.10347 1.12186 1.12575 1.13695 1.14124 1.15485 1.15688 1.18824 1.19322 1.20489 1.21982 1.22804 1.23672 1.25236 1.26872 1.31479 1.32226 1.34275 1.35754 1.40448 1.41766 1.45657 1.47665 1.49414 1.51055 1.55265 1.70833 1.72721 22.31856 22.40771 22.42292 22.48092 22.51438 22.51987 22.57969 22.58250 22.59263 22.59391 22.61126 22.63086 22.63819 22.65146 22.65471 22.68446 22.69081 22.69928 22.72966 22.77960 22.82091 31.47214 31.52440 31.53076 41.56523 41.57935 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73515 -18.73098 -14.03874 -14.03712 -14.03182 -10.00615 -9.99924 -9.96026 -9.95803 -9.93958 -9.93931 -9.93372 -9.92229 -9.91495 -9.91304 -9.91174 -9.91116 -9.90485 -9.90230 -9.90116 -9.89931 -9.89846 -9.89679 -9.89641 -9.89593 -9.89198 -0.95446 -0.94265 -0.89590 -0.87610 -0.84951 -0.76106 -0.74790 -0.73678 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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 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 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 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 1.13252 0.85919 0.97135 0.86379 1.27231 1.02649 1.07707 0.45238 0.22313 0.39773 1.13252 0.85918 0.97292 0.86174 1.23309 1.02774 1.11416 0.42807 0.24830 0.38110 1.15922 0.83101 0.82528 0.68024 0.98045 0.94048 1.15624 0.11727 0.07086 0.40089 1.15917 0.83113 0.82321 0.72274 1.01336 1.00678 1.09127 0.20047 0.16544 0.34197 1.15912 0.83111 0.82359 0.75049 1.01138 0.97751 1.13472 0.20181 0.15392 0.42699 1.17436 0.81405 0.73712 0.57691 0.90851 0.76290 0.93210 0.06727 -0.01023 0.17468 1.17429 0.81422 0.72656 0.63571 0.82855 0.90858 0.92544 0.07092 0.16789 0.19845 1.17434 0.81427 0.73640 0.61717 0.76968 0.90229 0.95596 0.04603 0.09329 0.23307 1.17428 0.81425 0.72252 0.64146 0.90607 0.84191 0.91567 0.19043 0.07971 0.18218 1.17438 0.81394 0.73321 0.62174 0.89547 0.79638 0.90178 0.08638 0.04091 0.15243 1.17448 0.81402 0.78512 0.25407 0.86416 0.87241 0.76420 0.10744 0.05628 0.16332 1.17453 0.81409 0.79135 0.22937 0.83942 0.84702 0.80093 0.13272 0.07480 0.16565 1.17425 0.81406 0.71902 0.71528 0.86765 0.93926 0.87206 0.10057 0.24580 0.13456 1.17424 0.81390 0.73361 0.44332 0.88864 0.88405 0.85570 -0.08909 -0.12269 0.21174 1.17439 0.81390 0.75336 0.39494 0.84818 0.88443 0.82187 -0.03357 -0.08779 0.19603 1.17431 0.81380 0.74760 0.46468 0.88919 0.91936 0.81516 -0.08311 -0.06914 0.20612 1.17431 0.81393 0.75878 0.30338 0.90912 0.84716 0.84213 0.00743 -0.03259 0.18097 1.17419 0.81415 0.71896 0.69525 0.92650 0.86783 0.90987 0.22783 0.10841 0.14776 1.17436 0.81398 0.74883 0.56072 0.92716 0.90714 0.78401 0.19303 0.05086 0.25349 1.17433 0.81415 0.74506 0.53488 0.92067 0.90480 0.80617 0.18024 0.03087 0.25243 1.17443 0.81405 0.74587 0.51677 0.88398 0.80712 0.89725 0.05979 0.23211 0.19035 1.17440 0.81415 0.75164 0.53124 0.89767 0.92759 0.78288 0.02686 0.12867 0.23009 1.17441 0.81418 0.75290 0.53454 0.89852 0.92150 0.78299 0.01977 0.08704 0.23833 1.17450 0.81409 0.75649 0.39055 0.88973 0.77376 0.87207 -0.01482 0.16485 -0.17992 1.17423 0.81432 0.72527 0.72623 0.91462 0.91474 0.89203 0.22378 0.21783 0.17870 1.17421 0.81431 0.72325 0.73048 0.91541 0.92265 0.88887 0.22554 0.23140 0.16543 0.51161 0.23090 0.51161 0.24853 0.51253 0.23931 0.51323 0.23974 0.51223 0.24400 0.51453 0.26326 0.51337 0.24753 0.51113 0.22126 0.51104 0.24627 0.51200 0.26136 0.48629 0.16283 0.48933 0.19630 0.51024 0.26499 0.50805 0.25052 0.51583 0.23741 0.51525 0.25484 0.51519 0.24391 0.51595 0.25874 0.51612 0.26266 0.50781 0.27575 0.51116 0.25722 0.50686 0.27032 0.50642 0.26344 0.51293 0.25573 0.50775 0.27276 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 O O N 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 -0.275961 -0.258821 -0.161947 -0.355543 -0.470638 -0.137672 -0.450599 -0.342494 -0.468472 -0.216614 0.144489 0.130118 -0.582495 0.206583 0.234255 0.122044 0.195378 -0.590739 -0.413571 -0.363608 -0.321714 -0.265177 -0.224181 0.358704 -0.781735 -0.791555 0.257489 0.239861 0.248164 0.247026 0.243776 0.222217 0.239102 0.267616 0.242691 0.226642 0.350874 0.314364 0.224776 0.241422 0.246752 0.229911 0.240897 0.225310 0.221216 0.216444 0.231617 0.222820 0.230141 0.231342 0.219493 0.00000 9.70805795e-01 -7.85653360e-01 4.77832369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4675 -1.9969 1.2145 3.3988 -118.7158 -169.9891 -152.8014 -4.2935 -13.3146 3.6574 28.4530 -22.8204 -5.6326 -4.2935 -13.3146 3.6574 11.7935 37.8099 22.2869 97.0578 -64.4123 30.1621 0.1267 -12.6885 12.8052 -26.0650 -9743.3656 -4707.9420 -679.0802 648.2424 215.3219 598.2022 68.6666 463.9720 82.3896 -2642.5415 -1962.3941 -929.2749 56.1771 72.6792 197.9381 0 -1128.4919356 7.02E-9 1.583E-5 21.1541112,-16.9663997,-4.1877114,-3.1921238,-9.8990619,2.7192183 C01 [X(C21H25N3O2)] 0.9708058 -0.7856534 0.4778324 @ 0.000004178 -0.000012828 0.000005810 0.000013151 -0.000024194 0.000021098 -0.000047821 -0.000025436 -0.000023765 -0.000015034 -0.000024503 -0.000020068 0.000037630 -0.000008960 -0.000053862 -0.000003567 -0.000006680 0.000021354 0.000000134 -0.000005420 0.000009598 0.000040087 0.000017461 -0.000015429 -0.000000396 0.000000824 0.000017241 -0.000025467 0.000006115 -0.000009747 0.000011946 0.000015584 0.000005067 0.000006190 0.000038405 -0.000021051 0.000005965 -0.000031665 0.000008703 0.000004602 0.000031140 -0.000008991 -0.000027796 -0.000043888 0.000055185 0.000001810 -0.000007906 0.000012984 -0.000001068 0.000041917 -0.000007578 -0.000026821 0.000029679 -0.000004367 -0.000001260 -0.000007478 -0.000002400 0.000001110 -0.000012299 -0.000003407 0.000052595 0.000030034 -0.000015926 0.000009861 0.000005344 -0.000002438 -0.000005406 0.000007571 -0.000001224 0.000001087 -0.000006723 -0.000013191 -0.000025689 -0.000006905 0.000004045 0.000015530 -0.000008421 -0.000023523 0.000009645 0.000011421 0.000005120 -0.000002532 0.000005627 -0.000000476 -0.000007216 0.000003197 0.000004248 -0.000001052 -0.000000652 0.000007401 -0.000000910 -0.000003407 0.000002999 -0.000001038 0.000000280 0.000001422 -0.000003792 0.000003227 -0.000002477 0.000006159 0.000009265 0.000008606 0.000005944 0.000002498 0.000008506 0.000000962 0.000003291 -0.000002334 0.000004715 -0.000000823 -0.000004012 -0.000001914 -0.000010978 0.000012830 0.000006008 0.000001104 0.000012122 -0.000003604 -0.000016011 0.000005214 -0.000002521 0.000005656 0.000006101 0.000001330 -0.000002059 0.000001078 -0.000007511 -0.000005346 -0.000009154 -0.000003065 0.000000767 -0.000001619 0.000000812 0.000001302 -0.000001031 -0.000003293 -0.000001515 0.000007463 0.000005161 -0.000000987 -0.000010305 -0.000003363 -0.000010855 -0.000011415 0.000008530 0.000009279 0.000014547 -0.000024681 -0.000004477 0.000016056 -0.000008325 0.000009427 -0.000005010 326.2435999999998 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005598 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30183.inp" -scrdir="/scratch/" chk=000005598-Freq.chk nprocshared=8 mem=21GB #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 000005598 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000056 0.085326 0.024199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.2010281112 310 724 310 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H25N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:25,26,22,23,9,19,20,7,21,18,8,13,24,16,14,17,15,10,6,12,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,25.1,26.1/rA:51O1O1NNNCCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s5s14;s14;s5s16;s15;s16;s17;s18;s19;s20s22;s21;s24;s24;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2846837 0.1151144 0.0860399 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= 21321 NPrTT= 108501 LenC2= 17510 LenP2D= 53394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.95D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1127.96057281120 -1127.74742405817 0.213148753036 -1128.26997281696 -0.522548758790 -1128.28510698667 -0.015134169711 -1128.39298724646 -0.107880259792 -1128.49017969885 -0.097192452385 -1128.49113070448 -0.000951005632 -1128.49187357073 -0.000742866249 -1128.49194067509 -0.000067104363 -1128.49195243055 -0.000011755460 -1128.49191662854 0.000035802016 -1128.49191330837 0.000003320167 -1128.49191770245 -0.000004394082 -1128.49191760731 0.000000095139 -1128.49191775705 -0.000000149740 -1128.49191776219 -0.000000005138 -1128.49191776259 -0.000000000397 -1128.49191776266 -0.000000000071 -1128.49191776261 0.000000000051 -1128.49191776 19 1.122845756830e+03 -7.147174761850e+03 2.635636059146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236883. IVT= 311808 IEndB= 311808 NGot= 2818572288 MDV= 1656375366 LenX= 1656375366 LenY= 1656278825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176940125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.25D+02 1.24D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.85D+02 2.75D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 6.17D-01 7.13D-02. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.01D-04 9.61D-04. 94 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 3.88D-08 2.57D-05. 8 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.38D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.59D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.128 23.980 290.454 -11.325 9.739 153.621 542.985 82.568 545.047 -24.632 23.503 260.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5000.200S 2017-04-14T03:28:16.000+02:00 -18.73515 -18.73097 -14.03873 -14.03711 -14.03181 -10.00615 -9.99923 -9.96027 -9.95802 -9.93958 -9.93931 -9.93371 -9.92228 -9.91494 -9.91305 -9.91173 -9.91117 -9.90484 -9.90230 -9.90116 -9.89931 -9.89847 -9.89678 -9.89641 -9.89593 -9.89199 -0.95445 -0.94265 -0.89589 -0.87610 -0.84951 -0.76106 -0.74790 -0.73678 -0.73019 -0.69772 -0.69543 -0.68888 -0.65973 -0.64072 -0.63309 -0.61661 -0.59010 -0.58348 -0.57957 -0.54957 -0.53805 -0.52362 -0.50771 -0.49716 -0.47943 -0.47481 -0.47217 -0.45573 -0.44251 -0.43452 -0.42417 -0.41161 -0.40947 -0.40746 -0.40061 -0.39497 -0.39233 -0.38644 -0.38067 -0.37780 -0.36983 -0.36497 -0.36351 -0.35526 -0.34801 -0.34782 -0.34763 -0.34012 -0.33531 -0.33359 -0.32791 -0.32430 -0.32340 -0.31966 -0.30693 -0.30340 -0.30051 -0.29943 -0.28959 -0.28629 -0.24148 -0.22553 -0.21882 -0.21784 -0.20302 -0.19677 -0.19443 -0.17370 -0.04210 -0.02967 -0.02758 -0.02045 -0.00729 0.02212 0.05543 0.06229 0.07194 0.07603 0.08183 0.08588 0.08966 0.09313 0.10185 0.10715 0.10793 0.11331 0.11567 0.11966 0.12350 0.12781 0.12920 0.13344 0.13486 0.13690 0.14259 0.14523 0.14835 0.15104 0.15580 0.15948 0.16182 0.16895 0.17621 0.18154 0.18557 0.18918 0.19488 0.19632 0.20354 0.20755 0.20923 0.21440 0.21927 0.22307 0.22937 0.23371 0.23471 0.24011 0.24251 0.24874 0.25677 0.26581 0.26844 0.27092 0.27748 0.28047 0.28290 0.28696 0.29050 0.30037 0.30223 0.30943 0.31360 0.31844 0.32221 0.32453 0.33492 0.33820 0.34267 0.34649 0.34912 0.35290 0.35806 0.36109 0.36981 0.37529 0.38025 0.38381 0.38642 0.38767 0.39691 0.40043 0.40316 0.40686 0.41492 0.41619 0.42024 0.42636 0.43178 0.43342 0.44004 0.44515 0.45361 0.45625 0.46272 0.46875 0.47159 0.47572 0.48413 0.49464 0.49608 0.50259 0.51742 0.52569 0.52687 0.55306 0.55543 0.55907 0.57797 0.58228 0.58718 0.59752 0.61074 0.61365 0.61614 0.62748 0.64045 0.65399 0.66960 0.68150 0.69280 0.70641 0.71661 0.73231 0.74320 0.75545 0.77973 0.79270 0.81075 0.82527 0.83066 0.84420 0.85105 0.86070 0.87279 0.87719 0.88825 0.89591 0.90029 0.91000 0.91789 0.92304 0.93395 0.94491 0.95189 0.96418 0.97488 0.98246 0.98872 1.01136 1.01267 1.02104 1.02813 1.03854 1.05298 1.05977 1.07149 1.08134 1.08953 1.09908 1.10347 1.12186 1.12575 1.13699 1.14120 1.15484 1.15689 1.18823 1.19324 1.20490 1.21984 1.22804 1.23672 1.25237 1.26874 1.31479 1.32228 1.34277 1.35756 1.40447 1.41767 1.45656 1.47666 1.49415 1.51057 1.55266 1.70833 1.72722 22.31857 22.40771 22.42292 22.48093 22.51438 22.51987 22.57968 22.58250 22.59263 22.59391 22.61125 22.63087 22.63820 22.65146 22.65471 22.68447 22.69081 22.69928 22.72967 22.77960 22.82090 31.47214 31.52441 31.53077 41.56523 41.57936 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 O O N 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 -0.275973 -0.258820 -0.162021 -0.355621 -0.470712 -0.137622 -0.450568 -0.342544 -0.468522 -0.216479 0.144498 0.130211 -0.582648 0.206627 0.234133 0.122186 0.195649 -0.590598 -0.413648 -0.363698 -0.321754 -0.265131 -0.224250 0.358776 -0.781738 -0.791566 0.257472 0.239841 0.248147 0.247056 0.243801 0.222250 0.239115 0.267583 0.242687 0.226644 0.350876 0.314354 0.224753 0.241395 0.246728 0.229897 0.240891 0.225283 0.221229 0.216427 0.231606 0.222807 0.230154 0.231339 0.219495 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.275973 -0.258820 -0.162021 -0.004745 -0.156358 0.119849 0.037420 0.148313 -0.007157 0.051104 0.144498 0.130211 -0.113317 0.206627 0.234133 0.122186 0.195649 -0.124450 -0.166920 -0.133800 -0.080862 -0.039848 -0.003021 0.358776 -0.110899 -0.110577 0.00000 -1.05423648e+00 -6.39625440e-01 -5.17113123e-01 3.25128272e+02 2.39800069e+01 2.90454044e+02 -1.13254631e+01 9.73938480e+00 1.53620761e+02 -6.9739 -2.8793 -0.0007 -0.0005 -0.0004 4.6198 10.8989 22.6396 24.2380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8297 22.4458 24.2157 26.9732 37.5724 58.8234 63.7680 75.0007 92.8316 122.6167 126.1119 131.6132 158.5269 173.5320 181.7160 199.5064 210.9728 244.7104 247.1026 271.5589 298.8492 305.3468 329.8921 348.7628 389.5311 410.0854 430.0093 432.8052 442.0410 442.5712 479.3002 485.5662 520.1430 548.2191 560.8470 567.6076 576.9723 585.3776 609.2440 615.8847 648.6475 674.7726 686.2252 694.7000 725.5268 750.6388 756.2352 762.7410 772.0298 783.0410 832.6265 846.1283 851.8858 867.8888 868.9387 888.6042 901.3737 913.7574 928.1486 930.7975 934.4848 947.6233 971.3054 994.0875 995.4099 1007.5679 1015.2070 1018.9732 1033.0033 1064.6021 1081.9585 1094.9904 1106.9428 1116.0852 1120.4034 1134.1309 1150.8038 1163.5794 1174.4729 1175.7943 1192.3424 1196.8498 1216.4798 1218.3343 1237.1528 1240.8524 1247.0857 1267.0103 1272.8778 1286.5007 1297.9629 1309.0126 1312.3552 1317.1897 1320.4051 1336.0743 1346.2242 1354.6122 1382.4752 1389.0754 1399.7137 1400.8457 1405.9969 1428.7071 1434.1015 1454.7532 1455.0654 1459.8797 1464.2052 1469.3942 1470.2595 1471.8963 1477.1717 1479.2475 1480.5078 1494.0503 1567.9479 1584.4723 1602.8168 1626.5813 1630.1598 1688.3030 2923.7990 2961.3751 2967.9568 2976.5733 2982.4972 3002.9114 3012.5289 3023.4879 3030.2768 3033.5242 3036.1942 3037.4992 3052.4780 3058.2569 3081.1553 3087.7166 3088.3346 3094.8139 3112.2950 3124.4023 3132.8916 3145.9564 3163.6091 3505.2422 3582.5223 4.1783 4.4613 4.4108 3.6728 5.3222 3.7831 3.6441 4.8393 3.9955 2.0536 1.9435 2.6731 2.1653 1.7214 2.2476 2.9939 3.2343 3.1649 4.3249 3.7429 2.3380 3.6903 7.2749 3.8186 2.3948 3.5121 4.2201 2.9641 6.0376 2.9403 4.3089 3.4150 3.3085 3.2517 3.9799 3.4395 2.1236 1.5810 2.2185 4.2131 4.4217 5.3551 1.9667 2.8244 3.8891 1.3631 4.0041 3.4499 2.5003 3.8115 2.2816 1.9432 1.4882 3.3713 1.9722 1.8247 2.7162 3.0433 2.2314 1.3920 2.4906 1.3829 1.2988 1.3545 1.9594 2.3740 2.3812 2.1273 2.9995 2.0153 1.6712 2.8774 2.7195 2.0495 2.3622 1.7668 1.8929 1.2198 1.4237 1.5200 1.5563 1.4198 1.7373 1.3653 1.3856 1.5217 1.8658 1.2579 1.3479 1.8801 1.4823 1.5357 1.3536 1.6011 1.8555 1.5654 2.0049 1.4476 1.9815 1.2861 1.2625 3.8150 5.1997 2.5843 2.7543 1.2238 1.0513 1.1184 2.8475 1.1097 1.0866 1.0537 1.0914 1.1276 2.8344 1.0863 7.5643 6.2699 9.7148 6.4274 6.9541 6.3638 1.0821 1.0374 1.0389 1.0600 1.0622 1.0593 1.0671 1.0986 1.0642 1.0970 1.0872 1.0964 1.0978 1.1025 1.0969 1.0913 1.1012 1.0962 1.1032 1.0851 1.0887 1.0951 1.1000 1.0764 1.0801 0.0002 0.0013 0.0015 0.0016 0.0044 0.0077 0.0087 0.0160 0.0203 0.0182 0.0182 0.0273 0.0321 0.0305 0.0437 0.0702 0.0848 0.1117 0.1556 0.1626 0.1230 0.2027 0.4665 0.2737 0.2141 0.3480 0.4598 0.3271 0.6951 0.3393 0.5832 0.4744 0.5274 0.5758 0.7376 0.6529 0.4165 0.3192 0.4852 0.9416 1.0961 1.4366 0.5457 0.8031 1.2062 0.4525 1.3492 1.1825 0.8780 1.3770 0.9320 0.8197 0.6363 1.4961 0.8774 0.8489 1.3003 1.4971 1.1326 0.7106 1.2814 0.7317 0.7219 0.7886 1.1439 1.4200 1.4460 1.3014 1.8858 1.3458 1.1527 2.0327 1.9633 1.5042 1.7471 1.3389 1.4770 0.9730 1.1570 1.2381 1.3036 1.1983 1.5147 1.1940 1.2495 1.3804 1.7096 1.1897 1.2867 1.8334 1.4713 1.5504 1.3735 1.6366 1.9060 1.6464 2.1408 1.5651 2.2314 1.4621 1.4574 4.4108 6.0561 3.1080 3.3375 1.5259 1.3114 1.4044 3.5968 1.4117 1.3840 1.3450 1.4032 1.4538 3.6604 1.4287 10.9567 9.2742 14.7045 10.0192 10.8881 10.6873 5.4502 5.3600 5.3917 5.5333 5.5669 5.6279 5.7057 5.9172 5.7576 5.9476 5.9048 5.9600 6.0265 6.0756 6.1354 6.1302 6.1881 6.1860 6.2959 6.2412 6.2957 6.3855 6.4865 7.7920 8.1677 0.3512 0.3714 1.5874 0.0193 0.9486 0.0182 0.1031 0.8879 0.9970 1.1870 2.0126 1.1295 2.5477 0.8655 2.4523 0.7540 3.5552 5.1656 0.9938 1.6637 2.4501 1.2362 24.6695 4.2665 1.8362 6.2927 9.2279 10.1230 0.7133 4.0795 2.0707 0.8003 2.9264 6.0229 8.7640 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