Gaussian 09 GINC-KIMIK2065 CBGUSER 000289930 EM64L-G09RevD.01 12-Apr-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 278.20079999999984 0 1 AuxInfo=1/0/N:22,17,20,21,14,15,18,19,12,13,8,16,10,6,9,11,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,16.3,21.1/rA:45OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s12;s13;s9;s14s15;s16;s16;s18;s19;s20s21;s6;s8;s8;s9;s10;s4;s12;s12;s13;s13;s5;s14;s14;s15;s15;s17;s17;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18108.inp" -scrdir="/scratch/" chk=000289930.chk nprocshared=4 mem=3GB #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 000289930 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 16 16 14 14 14 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 7 40 11 8 10 11 5 7 28 9 33 7 8 9 23 11 24 25 16 26 12 13 27 14 29 30 15 31 32 17 34 35 17 36 37 18 19 38 39 20 41 21 42 22 43 22 44 45 1.4148 0.9928 1.2119 1.4909 1.4877 1.3907 1.4372 1.4932 1.04 1.5147 1.037 1.5584 1.5458 1.5502 1.113 1.5569 1.1106 1.1104 1.5161 1.1182 1.5427 1.5426 1.1285 1.5344 1.1054 1.1066 1.5345 1.1066 1.1052 1.5351 1.1063 1.1078 1.5351 1.1078 1.1063 1.4028 1.4024 1.1062 1.1068 1.3979 1.0879 1.3972 1.0932 1.3981 1.0886 1.3987 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 24 5 5 5 6 6 16 3 3 3 12 12 13 2 2 3 10 10 10 14 14 29 10 10 10 15 15 31 12 12 12 17 17 34 13 13 13 17 17 36 9 9 18 14 14 14 15 15 38 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 10 11 11 7 28 28 9 33 33 8 9 23 9 23 23 4 6 11 6 11 11 6 24 25 24 25 25 6 16 26 16 26 26 12 13 27 13 27 27 3 7 7 14 29 30 29 30 30 15 31 32 31 32 32 17 34 35 34 35 35 17 36 37 36 37 37 18 19 19 15 38 39 38 39 39 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 110.9044 122.2416 114.1431 123.5973 109.4938 107.6779 109.961 109.4723 106.1618 109.3708 105.4283 104.2298 110.23 114.2575 110.7775 111.498 110.2116 109.7143 111.4756 107.7653 111.1698 106.3579 105.8904 110.1516 110.0576 111.2195 112.2199 107.3272 106.2469 108.5962 109.4151 112.3889 110.7338 109.3645 110.7359 110.6181 106.239 111.1202 108.9603 109.0193 125.9457 126.582 107.3964 109.864 110.7358 109.9756 109.8414 110.1852 106.1811 109.8402 109.9639 110.7305 110.1801 109.7983 106.2731 111.4249 109.7133 109.845 109.9799 109.8403 105.8878 111.4012 109.8507 109.7247 109.8449 109.9872 105.8836 118.9857 121.3368 119.676 111.3656 109.861 109.7911 109.8627 109.797 106.0229 120.0608 120.4183 119.519 120.0219 120.201 119.7771 120.1863 119.8228 119.9905 120.2567 119.7539 119.9893 119.7973 120.1098 120.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 40 40 40 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 28 28 5 5 5 28 28 28 4 4 4 33 33 33 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 1 1 4 4 6 6 5 5 6 6 26 26 3 3 3 13 13 13 27 27 27 3 3 3 12 12 12 27 27 27 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 9 9 19 19 9 9 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 44 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 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 11 11 11 11 11 11 16 16 16 16 16 16 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 6 11 6 24 25 6 24 25 12 13 27 12 13 27 2 7 2 7 9 33 9 33 1 6 11 1 6 11 6 16 26 6 16 26 1 4 11 1 4 11 1 4 11 3 24 25 3 24 25 3 24 25 5 16 26 5 16 26 5 16 26 2 3 2 3 2 3 18 19 18 19 18 19 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 -86.9957 154.4946 36.9482 174.9747 54.6214 -63.5244 -3.5355 -123.8887 117.9655 -62.115 61.5329 179.7128 116.2528 -120.0994 -1.9195 174.7736 -2.2188 -3.7135 179.2941 10.1782 -107.7747 -109.3539 132.6931 -119.319 0.3786 116.5604 -1.2008 118.4967 -125.3214 -16.5972 104.51 -136.1809 99.3323 -139.5605 -20.2514 -129.6016 110.3861 -8.9056 109.7563 -10.2559 -129.5477 -10.0044 -130.0166 110.6916 7.6241 127.279 -112.4742 121.4562 -118.8889 1.3579 -111.61 8.0449 128.2917 15.9374 -102.7015 134.6571 -98.6012 142.7599 20.1185 134.838 16.1991 -106.4423 -50.3932 126.5746 73.0075 -110.0247 -169.9486 7.0192 110.2136 -69.3331 -132.5374 47.9159 -9.1272 171.326 -178.7926 59.6964 -57.3467 57.8488 -63.6623 179.2946 -62.2903 176.1987 59.1556 178.681 57.2644 -59.8812 -57.8929 -179.3095 63.5449 62.2113 -59.2053 -176.351 -56.1868 -178.2266 65.7668 65.8579 -56.1818 -172.1885 -177.5071 60.4532 -55.5535 56.2793 -65.6682 178.3204 177.5663 55.6187 -60.3927 -65.7153 172.3371 56.3257 55.2884 177.2417 -66.5339 177.1739 -60.8728 55.3516 -66.6679 55.2854 171.5098 -55.3333 -177.2856 66.4856 66.6176 -55.3347 -171.5635 -177.2224 60.8253 -55.4035 -179.9117 -0.4171 -0.3573 179.1374 179.8424 -0.055 0.2987 -179.5987 0.1538 179.9322 -179.3454 0.433 -0.0365 -179.8912 179.8613 0.0066 0.1094 179.9062 -179.6686 0.1282 -0.1682 -179.965 179.6862 -0.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13707 LenP2D= 43342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.51D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00283 0.00462 0.00487 0.00494 0.00580 0.00624 0.00736 0.00914 0.01290 0.01524 0.01842 0.01854 0.01878 0.02063 0.02086 0.02091 0.02109 0.02113 0.02115 0.02120 0.02281 0.02426 0.02792 0.03577 0.03668 0.03786 0.03919 0.04168 0.04205 0.04458 0.04758 0.04769 0.04812 0.04929 0.05042 0.05380 0.05503 0.05519 0.05625 0.05966 0.06319 0.06363 0.06515 0.06558 0.07325 0.07520 0.07891 0.07942 0.08057 0.08095 0.08103 0.08214 0.08401 0.08622 0.09069 0.09448 0.10343 0.10752 0.12008 0.12030 0.13891 0.14156 0.15639 0.15970 0.16000 0.16005 0.16017 0.16053 0.16161 0.17440 0.17717 0.19014 0.21236 0.21994 0.22041 0.22427 0.23623 0.24544 0.24610 0.25182 0.25763 0.26542 0.27039 0.27200 0.27653 0.27781 0.28577 0.28699 0.28804 0.28972 0.29274 0.30795 0.31696 0.32009 0.32210 0.32494 0.32555 0.32666 0.32830 0.32845 0.32950 0.32955 0.32961 0.32988 0.32993 0.33001 0.33104 0.33146 0.33510 0.33923 0.34900 0.34949 0.35004 0.35056 0.35146 0.38372 0.40827 0.41406 0.41644 0.42016 0.42605 0.44544 0.45334 0.45773 0.45968 0.47479 0.50006 0.85163 RFO step: Lambda=-7.17217144D-08. 1 2 3 0.00233595 0.00000254 0.00000000 0.00000156 0.00000032 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.92768 2.09493 2.92542 2.09742 2.09021 2.92535 2.09130 2.09760 2.92425 2.09138 2.09619 2.92438 2.09627 2.09157 2.68035 2.68293 2.09151 2.09748 2.66764 2.07443 2.67144 2.07014 2.67254 2.07111 2.67123 2.07133 2.07102 1.85687 2.16065 1.97980 2.14216 1.91363 1.92036 1.89338 1.88181 1.89018 1.93407 1.81520 1.83234 1.92084 1.96396 1.93818 1.98236 1.92085 2.01995 1.88182 1.83709 1.97193 1.83316 1.83960 1.92904 1.92708 1.94939 1.93821 1.88118 1.79732 1.95535 1.86826 2.01740 1.93343 1.88642 1.95239 1.95104 1.82924 1.94099 1.88737 1.89759 2.22725 2.15980 1.89508 1.93201 1.91520 1.90862 1.90215 1.93049 1.87445 1.93141 1.91248 1.91356 1.92893 1.90176 1.87478 1.94393 1.91555 1.90605 1.92641 1.90697 1.86304 1.94461 1.90574 1.91577 1.90672 1.92601 1.86307 2.07391 2.13681 2.07196 1.94018 1.92218 1.90705 1.92146 1.90687 1.86444 2.11249 2.08332 2.08736 2.09925 2.09875 2.08518 2.09299 2.09408 2.09612 2.10429 2.08628 2.09262 2.08538 2.09824 2.09957 -1.71923 2.48454 0.43870 2.96468 0.85579 -1.22403 -0.14129 -2.25018 1.95319 -1.18462 1.00516 3.05760 1.91811 -2.17530 -0.12286 3.02080 -0.07228 -0.08559 3.10451 0.34563 -1.74811 -1.73541 2.45404 -2.20421 -0.01627 1.97448 -0.10666 2.08129 -2.21116 -0.52367 1.65538 -2.56282 1.54212 -2.56202 -0.49703 -2.39760 1.76079 -0.32476 1.81926 -0.30554 -2.39109 -0.32029 -2.44510 1.75254 0.28651 2.38204 -1.80061 2.26005 -1.92761 0.17293 -1.77891 0.31662 2.41716 0.49899 -1.63894 2.49131 -1.46399 2.68126 0.52833 2.59825 0.46031 -1.69262 -0.67681 2.41857 1.44979 -1.73801 -2.84028 0.25511 1.68970 -1.41757 -2.54195 0.63398 -0.36448 2.81144 -3.10495 1.07808 -0.97375 0.98293 -1.11722 3.11413 -1.09935 3.08369 1.03185 3.10405 0.97263 -1.08091 -0.98309 -3.11451 1.11513 1.09309 -1.03833 -3.09188 -0.97217 -3.11085 1.13559 1.13574 -1.00293 -3.03968 -3.09051 1.05399 -0.98275 0.97367 -1.13401 3.11245 3.09542 0.98775 -1.04898 -1.13159 3.04392 1.00719 0.96538 3.09982 -1.14053 3.09779 -1.05095 0.99188 -1.14184 0.99260 3.03543 -0.96627 -3.10113 1.13974 1.14083 -0.99403 -3.03634 -3.09915 1.04917 -0.99314 -3.10839 0.02677 0.00016 3.13532 3.10302 -0.03718 -0.00428 3.13871 0.00337 -3.13793 -3.13178 0.01011 0.00491 -3.13852 -3.13806 0.00169 -0.00277 3.14148 3.13853 -0.00041 -0.00134 3.13760 -3.14109 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.009924 0.002336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.752619e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 7 40 11 8 10 11 5 7 28 9 33 7 8 9 23 11 24 25 16 26 12 13 27 14 29 30 15 31 32 17 34 35 17 36 37 18 19 38 39 20 41 21 42 22 43 22 44 45 1.4507 0.9994 1.2692 1.4812 1.4793 1.3747 1.4531 1.5042 1.0313 1.5178 1.0313 1.5593 1.5624 1.5578 1.1004 1.5443 1.1047 1.1086 1.5261 1.1068 1.5511 1.5493 1.1086 1.5481 1.1099 1.1061 1.548 1.1067 1.11 1.5474 1.1067 1.1093 1.5475 1.1093 1.1068 1.4184 1.4197 1.1068 1.1099 1.4116 1.0978 1.4137 1.0955 1.4143 1.096 1.4135 1.0961 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 24 5 5 5 6 6 16 3 3 3 12 12 13 2 2 3 10 10 10 14 14 29 10 10 10 15 15 31 12 12 12 17 17 34 13 13 13 17 17 36 9 9 18 14 14 14 15 15 38 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 10 11 11 7 28 28 9 33 33 8 9 23 9 23 23 4 6 11 6 11 11 6 24 25 24 25 25 6 16 26 16 26 26 12 13 27 13 27 27 3 7 7 14 29 30 29 30 30 15 31 32 31 32 32 17 34 35 34 35 35 17 36 37 36 37 37 18 19 19 15 38 39 38 39 39 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 106.3961 123.7984 113.4376 122.7341 109.6338 110.0293 108.4781 107.816 108.3038 110.8252 104.0078 104.9862 110.0496 112.5275 111.0538 113.5772 110.0586 115.7318 107.8215 105.2569 112.9788 105.0366 105.3985 110.5264 110.4147 111.6903 111.0464 107.7907 102.9742 112.0306 107.0444 115.5947 110.7774 108.0846 111.8753 111.7855 104.801 111.2091 108.1424 108.7167 127.6121 123.7493 108.5768 110.6971 109.7405 109.3614 108.9738 110.6072 107.3973 110.6673 109.5704 109.6351 110.5204 108.9638 107.4195 111.379 109.75 109.211 110.3742 109.2603 106.7471 111.4209 109.1887 109.7641 109.2463 110.3525 106.7472 118.8228 122.4309 118.7174 111.164 110.131 109.2647 110.0921 109.2569 106.826 121.0347 119.365 119.5994 120.2784 120.2494 119.4722 119.92 119.9811 120.0989 120.565 119.5346 119.9003 119.4838 120.2205 120.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 40 40 40 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 28 28 5 5 5 28 28 28 4 4 4 33 33 33 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 1 1 4 4 6 6 5 5 6 6 26 26 3 3 3 13 13 13 27 27 27 3 3 3 12 12 12 27 27 27 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 9 9 19 19 9 9 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 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 11 11 11 11 11 11 16 16 16 16 16 16 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 6 11 6 24 25 6 24 25 12 13 27 12 13 27 2 7 2 7 9 33 9 33 1 6 11 1 6 11 6 16 26 6 16 26 1 4 11 1 4 11 1 4 11 3 24 25 3 24 25 3 24 25 5 16 26 5 16 26 5 16 26 2 3 2 3 2 3 18 19 18 19 18 19 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 -98.4757 142.3838 25.1612 169.9245 49.0968 -70.0777 -8.1298 -128.9575 111.868 -67.6991 57.7721 175.3554 110.1786 -124.3501 -6.7669 173.1076 -4.0929 -4.9703 177.8292 19.8487 -100.127 -99.3751 140.6492 -126.3247 -0.9675 113.0963 -6.151 119.2063 -126.73 -30.0412 94.8114 -146.874 88.3293 -146.8181 -28.5035 -137.3563 100.9011 -18.5889 104.2482 -17.4943 -136.9843 -18.3317 -140.0742 100.4358 16.4227 136.486 -103.1575 129.5019 -110.4348 9.9217 -101.9138 18.1495 138.5061 28.6047 -93.8865 142.7548 -83.872 153.6368 30.278 148.8733 26.3821 -96.9766 -38.8008 138.5322 83.0453 -99.6217 -162.7578 14.5751 96.7562 -81.2638 -145.7032 36.2768 -20.9392 161.0408 -177.896 61.7829 -55.7853 56.316 -64.0051 178.4266 -62.9828 176.6961 59.1279 177.8455 55.7236 -61.9329 -56.3166 -178.4385 63.905 62.6387 -59.4832 -177.1396 -55.7089 -178.2428 65.0573 65.0686 -57.4653 -174.1652 -177.0873 60.3788 -56.3211 55.7745 -64.986 178.3188 177.3382 56.5778 -60.1174 -64.8474 174.3921 57.6969 55.3142 177.608 -65.3461 177.4882 -60.2179 56.828 -65.4231 56.8708 173.9167 -55.3555 -177.6719 65.3093 65.3712 -56.9452 -173.964 -177.561 60.1226 -56.8961 -178.0983 1.5398 -0.0039 179.6343 177.7899 -2.1078 -0.2321 179.8702 0.1974 -179.793 -179.4399 0.5697 0.2772 -179.8263 -179.8243 0.0722 -0.1538 179.9941 179.8366 -0.0155 -0.0818 179.7702 -179.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.393228 4.784210 7.045175 6.892361 8.552274 8.426837 0.000000 7.738455 5.762126 4.372182 7.498255 7.697406 6.498935 6.742443 5.016505 7.542718 2.983840 5.485713 2.556883 2.557528 1.547440 1.547506 8.942392 0.000000 5.168418 7.197553 6.127186 4.454597 3.414606 3.835865 4.726447 4.937751 2.535353 7.488678 6.094893 8.112268 7.798396 9.584974 9.321178 1.418382 9.841106 0.000000 3.211712 5.784121 5.391855 3.518721 3.326377 3.075660 3.408411 4.607517 2.582341 6.859111 4.913934 7.430384 7.611992 8.969980 9.120405 1.419704 9.567614 2.441818 0.000000 5.960716 8.277092 7.387983 5.534243 4.640247 5.016301 5.794492 6.232904 3.845631 8.781379 7.243983 9.338551 9.172251 10.838368 10.695536 2.463539 11.169841 1.411627 2.828534 0.000000 4.370067 7.080602 6.789796 4.808531 4.571214 4.459763 4.777382 5.973990 3.873041 8.250997 6.281053 8.753555 9.014339 10.299681 10.521527 2.457227 10.930830 2.814106 1.413691 2.442568 0.000000 5.634260 8.229852 7.677295 5.684231 5.118840 5.273037 5.819115 6.676896 4.373398 9.121965 7.327154 9.629051 9.719624 11.166822 11.244662 2.848335 11.671589 2.446320 2.455394 1.414279 1.413539 0.000000 2.607345 4.135483 3.037564 3.303852 3.350894 1.100440 2.195239 2.210747 2.238099 4.364124 3.051895 4.651920 5.279938 6.198880 6.681811 2.735950 6.883616 3.940032 2.880685 4.931582 4.132891 5.014394 0.000000 4.332079 4.320207 2.135862 4.303540 4.141430 2.222034 3.333055 1.104743 3.278414 2.856588 3.183710 2.938671 3.428151 4.362360 4.705008 4.420235 4.766781 5.311876 5.067407 6.543265 6.346649 6.994996 2.388099 0.000000 4.452422 4.273776 2.137401 3.425399 2.960473 2.216800 3.088426 1.108609 2.597714 2.993448 3.078495 3.824676 2.976146 5.079305 4.476253 4.065458 5.079297 4.851037 5.007363 6.231217 6.352860 6.879717 3.044183 1.788262 0.000000 4.441782 5.520411 3.934228 3.273452 2.124548 2.207977 3.370670 2.659287 1.106841 5.143258 4.290379 5.872701 5.258654 7.253250 6.766456 2.145430 7.347285 2.594116 3.442422 3.997711 4.591291 4.819011 2.838432 3.168165 2.301819 0.000000 4.852229 2.456210 2.062848 4.771793 5.466353 4.453244 4.013139 3.461733 5.641302 1.108590 2.510770 2.169236 2.175254 2.791253 2.794982 6.977266 3.356047 8.159061 7.301946 9.420033 8.687865 9.658433 4.978194 3.841269 3.875196 5.912528 0.000000 2.363356 3.755820 4.189773 1.031270 2.049781 3.111183 2.075879 4.182744 2.939250 5.529569 3.250379 6.645528 6.163684 7.996849 7.601549 3.348463 8.453191 4.518852 3.267705 5.390255 4.388611 5.338734 3.774489 5.161934 4.407834 3.920897 5.585984 0.000000 5.718562 4.635350 2.784966 5.961587 6.111175 4.288822 4.873148 2.979382 5.522902 2.191045 3.975115 1.109928 2.835035 2.178489 3.396236 6.714355 2.831776 7.655348 7.213082 8.873233 8.495784 9.253480 4.372622 2.344093 3.492666 5.430204 3.091403 6.848316 0.000000 5.026981 3.632808 2.730979 5.798652 6.355525 4.447487 4.530647 3.531125 5.919989 2.183304 3.394264 1.106107 3.511493 2.196671 3.988186 7.007555 3.519315 8.166966 7.184028 9.300862 8.451630 9.431782 4.423342 3.216062 4.344620 6.152509 2.488286 6.541221 1.785935 0.000000 5.865828 4.058945 2.730785 4.707849 4.828872 4.634657 4.568841 3.395902 5.229318 2.184905 3.572230 3.514090 1.106662 3.990992 2.195933 6.747133 3.519686 7.632208 7.502839 9.017511 8.907703 9.590616 5.494273 3.955884 3.015197 5.125213 2.501386 5.688006 3.840912 4.344892 0.000000 6.185568 4.844056 2.781416 5.339029 5.184667 4.405969 4.892338 2.878667 5.076614 2.188243 4.066468 2.832248 1.110023 3.394721 2.178381 6.547414 2.830567 7.308612 7.407096 8.691164 8.774459 9.351328 5.059065 2.953812 2.489879 4.731178 3.094795 6.363075 2.657009 3.836422 1.786713 0.000000 4.212421 4.594857 3.609787 2.028870 1.031260 2.853035 2.943260 3.096260 2.116652 4.734236 3.613576 5.958093 4.690795 7.192103 6.184956 3.353995 7.171840 4.056839 4.304376 5.363025 5.549202 5.999854 3.906007 4.093989 2.571031 2.266120 5.179180 2.811094 5.894349 6.309669 4.113759 4.552370 0.000000 7.521108 5.797786 4.686290 7.964391 8.336502 6.600675 6.859013 5.339898 7.917827 3.509067 5.630374 2.186147 3.992258 1.106710 3.515371 9.121057 2.193591 10.124849 9.494252 11.328128 10.769868 11.627120 6.648610 4.826063 5.808850 7.882435 3.800786 8.812379 2.494485 2.536376 5.038198 4.219221 8.059576 0.000000 6.968889 4.733309 4.172474 7.275021 7.858657 6.436155 6.308656 5.243260 7.750877 2.824616 4.868046 2.181079 3.402662 1.109263 2.834285 9.038989 2.181160 10.159128 9.351947 11.402067 10.690078 11.647311 6.677619 5.091438 5.688134 7.861201 2.610501 8.086799 3.091499 2.503462 4.226069 4.078333 7.546547 1.778411 0.000000 7.356805 4.937195 4.169377 6.771845 7.159133 6.514254 6.322505 5.186034 7.437914 2.821985 4.942078 3.400623 2.180774 2.833671 1.109309 8.914576 2.181070 9.899114 9.501856 11.259866 10.912499 11.724554 7.146432 5.399842 5.131881 7.393858 2.613726 7.677969 4.078813 4.221766 2.503642 3.091426 6.548644 3.844114 2.663753 0.000000 8.105318 6.071407 4.683811 7.203711 7.234257 6.727127 6.881979 5.249820 7.412503 3.507349 5.736920 3.991464 2.186352 3.515294 1.106808 8.920675 2.193445 9.696398 9.737098 11.095155 11.131272 11.755798 7.405667 5.348724 4.890127 7.106025 3.805830 8.194108 4.221640 5.035981 2.533877 2.496085 6.477851 4.360388 3.844306 1.778529 0.000000 8.737809 6.611492 5.417860 8.513701 8.747875 7.593602 7.777682 6.119538 8.639382 3.984673 6.461875 3.516368 3.516520 2.190532 2.190091 10.046042 1.106779 10.942127 10.660709 12.274296 12.025451 12.777145 7.969172 5.863820 6.163242 8.436760 4.172817 9.458233 3.840283 4.361184 4.360556 3.838963 8.191964 2.537369 2.500124 2.499863 2.535946 0.000000 7.991466 6.332200 4.595433 7.695731 7.704966 6.442885 6.937176 4.911695 7.392634 3.403982 5.851877 2.838346 2.838713 2.181727 2.181684 8.757378 1.109950 9.536876 9.480426 10.856735 10.808648 11.443516 6.778284 4.492588 4.884382 7.057892 4.050283 8.680138 2.661685 3.850465 3.849858 2.660045 7.167185 2.503961 3.094013 3.093933 2.504047 1.779930 0.000000 0.999401 2.252744 3.580466 2.893343 4.160978 3.291366 1.980343 4.133290 4.276973 4.702400 2.322247 5.379296 5.936157 6.689908 7.143972 4.735148 7.610272 6.148137 4.186960 6.946255 5.286344 6.583731 3.392279 4.788809 4.938331 5.265076 4.526255 2.832102 5.807173 4.849995 5.854099 6.345568 4.768401 7.332841 6.604805 7.082820 8.031846 8.544852 7.994711 0.000000 5.831243 7.535957 6.209017 4.781211 3.514026 4.126326 5.144964 4.931206 2.719341 7.467496 6.370537 8.122786 7.562969 9.525417 9.053576 2.178054 9.613412 1.097754 3.436759 2.174527 3.911835 3.438787 4.388568 5.279555 4.615850 2.333755 8.213095 5.015664 7.596273 8.321494 7.372970 6.969973 3.893425 10.083620 10.163293 9.702336 9.313033 10.697448 9.233815 6.779874 0.000000 2.209278 4.927633 4.860362 3.114394 3.377566 2.784955 2.735998 4.338944 2.811150 6.314183 4.192728 6.875721 7.232473 8.403591 8.696992 2.186912 9.121820 3.440347 1.095475 3.923928 2.173126 3.442286 2.538806 4.843736 4.918619 3.827760 6.638262 2.814217 6.792726 6.520919 7.149489 7.167133 4.358127 8.935294 8.687557 8.983087 9.403657 10.192144 9.141987 3.157329 4.349697 0.000000 7.042021 9.292778 8.288970 6.479026 5.464505 5.959035 6.808668 7.065174 4.712087 9.642847 8.228624 10.189192 9.923969 11.662124 11.431464 3.453258 11.908806 2.177185 3.924507 1.095990 3.438061 2.180836 5.898657 7.327042 6.956408 4.673185 10.328997 6.361624 9.658697 10.210317 9.758397 9.367458 6.081828 12.137136 12.275690 12.046626 11.757722 13.006357 11.527729 8.027665 2.501549 5.019911 0.000000 4.513447 7.327787 7.325207 5.351577 5.361400 5.114056 5.220137 6.658157 4.753811 8.772878 6.676214 9.222165 9.665945 10.761789 11.143409 3.446611 11.510656 3.910202 2.174320 3.436949 1.096105 2.178131 4.684028 7.015657 7.152098 5.561633 9.118701 4.801251 9.038014 8.802514 9.579853 9.507504 6.373632 11.199866 11.080492 11.466632 11.821193 12.589213 11.450307 5.323277 5.007930 2.492990 4.345886 0.000000 6.545717 9.216906 8.743279 6.705200 6.177366 6.340332 6.845088 7.752459 5.469254 10.188854 8.357690 10.658470 10.810199 12.200016 12.332346 3.944276 12.735130 3.440921 3.448423 2.182100 2.182238 1.095942 6.020915 8.034473 7.968929 5.891742 10.712540 6.283066 10.273026 10.420922 10.685354 10.436447 7.060438 12.629237 12.677707 12.809968 12.848123 13.840098 12.495772 7.463640 4.345129 4.345516 2.515531 2.512804 0.000000 0.7054313 0.1294233 0.1221204 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13639 LenP2D= 43064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.21D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.583453675654 -974.570544632180 0.012909043475 -974.875317630781 -0.304772998601 -974.696114381043 0.179203249738 -974.976777240911 -0.280662859869 -975.004002431311 -0.027225190399 -975.004716926451 -0.000714495140 -975.004802132997 -0.000085206546 -975.004815850970 -0.000013717973 -975.004927208797 -0.000111357827 -975.004931697939 -0.000004489142 -975.004930058537 0.000001639402 -975.004932601074 -0.000002542536 -975.004932641087 -0.000000040014 -975.004932642108 -0.000000001021 -975.004932642446 -0.000000000337 -975.004932642499 -0.000000000053 -975.004932642 17 9.708088747543e+02 -5.960085934684e+03 2.170115416765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. 6.69185735e-01 -1.53585885e+00 2.51643397e-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 8 8 7 7 7 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 -0.006018056 0.019109942 0.020627286 0.035164361 0.069458442 -0.001732578 -0.005240771 -0.003939822 -0.000567370 -0.007526263 0.011776521 0.004443553 0.012429402 -0.016846204 -0.021070563 0.001867639 0.002516350 -0.002074884 0.008180365 -0.008088869 -0.006834901 0.011661877 -0.000576868 0.000407313 -0.008588797 -0.002490968 0.001119263 -0.009662919 0.008328667 -0.000390725 -0.033217933 -0.070010583 0.007304789 0.000123046 0.005648939 0.004282235 -0.000122562 0.004803568 -0.004981405 0.004908694 -0.002360338 0.007173446 0.003942474 -0.003513572 -0.007281482 0.010792995 -0.008862751 -0.005680600 0.007366324 -0.002636041 -0.000304010 -0.000399285 -0.002052998 -0.001102699 0.004152112 0.009635211 0.003115163 -0.006210218 -0.008353776 -0.002843953 -0.002779339 0.007535269 0.004518135 -0.009997949 -0.001268893 0.003697918 0.003560942 0.003706230 -0.008058867 -0.000313574 0.001560635 -0.002658615 -0.001092133 0.001176653 0.000904560 -0.003099188 0.007401537 0.001298813 -0.007019552 -0.009815657 0.001358599 0.007144350 -0.002670300 0.003216688 -0.000133169 -0.002694335 -0.001832844 -0.000571190 0.001300256 -0.000821586 -0.000434428 0.001404841 0.000576543 -0.000240682 -0.002501646 0.002319828 -0.004417903 -0.001397316 0.001047722 0.000274071 -0.000474163 0.000775187 -0.000461179 0.001126803 -0.001288961 -0.000352201 0.001336458 0.001167946 0.000232152 -0.000644822 -0.000745808 0.000915031 -0.000018769 -0.000062721 -0.002070233 -0.001126679 0.000225415 0.002588233 -0.000374137 -0.001301675 0.003468908 -0.004045213 -0.003514702 0.001245533 0.000336304 0.001590954 -0.003195610 -0.004136809 -0.000920763 -0.001844917 0.003392062 0.002857067 -0.005008457 -0.000653158 0.002043288 0.070010583 0.010968005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.020149566318 -975.020189953565 -0.000040387247 -975.020189428267 0.000000525298 -975.020190218186 -0.000000789919 -975.020190250514 -0.000000032328 -975.020190267022 -0.000000016508 -975.020190268305 -0.000000001283 -975.020190268373 -0.000000000068 -975.020190268419 -0.000000000046 -975.020190268 9 9.701723697662e+02 -5.938053241145e+03 2.159357493434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773217 -18.742354 -14.041681 -14.015763 -14.011285 -9.997282 -9.993174 -9.954068 -9.944758 -9.944682 -9.925156 -9.910144 -9.904492 -9.902764 -9.902717 -9.901832 -9.901730 -9.900835 -9.900461 -9.899969 -9.898364 -9.894232 -0.970668 -0.937591 -0.898535 -0.874812 -0.774683 -0.766161 -0.736089 -0.724282 -0.681437 -0.679305 -0.671094 -0.668008 -0.644694 -0.601071 -0.568072 -0.558506 -0.548007 -0.537211 -0.519018 -0.510011 -0.503258 -0.483457 -0.468396 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22.790149 31.474086 31.500187 31.538809 41.555415 41.558771 29.117118 29.117884 22.045107 22.049367 22.048257 15.954988 15.958285 15.957613 15.958953 15.957386 15.955564 15.954827 15.957342 15.957382 15.955709 15.955721 15.955233 15.958249 15.955650 15.958305 15.958474 15.953926 2.258161 2.546091 1.946105 2.072999 1.509892 1.363663 1.675270 1.706375 1.635128 1.400810 1.599106 1.613637 1.689803 1.570048 1.504510 1.365044 1.534760 1.519908 1.461581 1.566421 1.179543 1.444657 1.197930 1.370583 1.175851 1.391524 1.118470 1.403597 1.484464 1.241180 1.107120 1.120805 1.313526 1.287676 1.235421 1.439655 1.528917 1.829342 1.630720 1.235695 1.338954 1.439099 1.452637 1.033677 1.329794 1.177242 1.595247 1.554721 1.584047 1.244487 1.413383 1.377389 2.164657 1.626825 1.324234 1.672540 2.025128 1.943346 1.871453 1.540595 1.365349 2.165712 1.576363 1.329777 1.483091 1.529364 1.365632 1.425865 1.552846 1.047193 1.354599 1.256236 1.289933 1.345297 1.147464 1.187396 1.179026 1.267239 1.875693 1.384467 1.260737 1.481929 1.516733 1.524635 1.625166 1.466172 1.737006 1.534436 1.392297 1.411578 1.422287 1.436658 1.907245 1.378624 1.417082 1.535559 1.310224 1.927352 1.525577 1.413892 1.565054 1.398834 1.840346 1.392739 1.506012 1.316583 1.716746 1.402091 1.427007 1.483814 1.626587 1.728423 1.572446 1.570603 1.652123 1.873163 1.767190 1.976931 1.707417 1.454864 1.692373 1.822430 1.662901 1.790467 2.250302 1.667829 1.824263 1.968884 1.823313 1.755349 2.168331 1.805905 2.063333 1.946599 2.464218 2.276699 2.545894 2.042409 2.263387 2.072941 2.262153 2.204704 1.944932 2.061044 2.112533 2.028446 2.046878 2.972048 2.187388 1.979287 2.086789 2.157027 2.303937 1.959126 2.093852 1.910351 3.133796 2.274044 2.115916 2.112005 2.055453 2.079273 1.691204 2.035184 1.894529 2.424988 2.387649 2.293865 2.515303 2.347038 2.283664 2.424196 2.816061 2.437840 2.819696 2.772840 2.848847 2.835456 2.799886 2.948402 2.915903 2.956817 2.988981 3.057424 3.010349 2.893654 2.872762 3.071955 3.030023 3.033846 2.820398 2.938024 2.819568 2.953293 2.953428 2.815678 2.669977 2.778513 2.742839 2.689675 2.719823 2.918036 2.729478 2.837893 2.641874 2.661866 2.728290 2.810193 3.002538 2.904648 2.872367 2.862328 3.396009 2.899910 2.972925 3.441835 3.287219 3.558609 3.286476 3.864126 5.153469 5.133134 57.410232 57.413949 57.417247 57.415288 57.408949 57.406561 57.414110 57.412524 57.399596 57.400373 57.374283 57.376283 57.388326 57.390540 57.387475 57.391871 57.381812 80.088131 80.062176 80.064199 105.844350 105.843876 9.701723697662D+02 PT6018.700S 2018-04-13T00:16:52.000+02:00 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 O O N N N 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 -0.434794 -0.222573 -0.186486 -0.291824 -0.297722 -0.194297 -0.077118 -0.427587 -0.437167 0.029501 0.172314 -0.440952 -0.441824 -0.400610 -0.400665 0.604832 -0.399395 -0.481168 -0.391303 -0.227827 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1.07439 1.08941 1.09475 1.10448 1.10961 1.13318 1.13647 1.15581 1.17062 1.17469 1.18747 1.20790 1.21218 1.21887 1.23374 1.26096 1.29791 1.34546 1.37252 1.41543 1.43270 1.45470 1.47914 1.51260 1.53882 1.55130 1.61681 1.69368 1.80151 22.32706 22.42826 22.47744 22.52822 22.56099 22.56437 22.58937 22.59356 22.62443 22.64041 22.65836 22.66364 22.67521 22.68336 22.69281 22.71159 22.79015 31.47409 31.50019 31.53881 41.55542 41.55877 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77322 -18.74235 -14.04168 -14.01576 -14.01128 -9.99728 -9.99317 -9.95407 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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 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 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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 1.13232 0.85944 0.94159 0.91817 1.18458 1.06758 1.19634 0.42714 0.29937 0.43019 1.13252 0.85920 0.97147 0.86349 1.23988 1.07892 1.05824 0.40286 0.27308 0.39662 1.15922 0.83100 0.82164 0.71339 0.96070 0.95716 1.15820 0.09555 0.03160 0.43004 1.15953 0.83073 0.85026 0.78719 1.05611 0.90302 1.02421 0.31841 0.13456 0.23978 1.15960 0.83069 0.85708 0.78499 1.14432 0.83786 0.97905 0.41154 0.07446 0.20731 1.17431 0.81395 0.72294 0.60251 0.85911 0.84260 0.92843 0.03509 0.02791 0.23136 1.17450 0.81374 0.74300 0.54664 0.87828 0.84729 0.76363 0.13617 0.10412 0.02438 1.17431 0.81416 0.72925 0.67674 0.82524 0.85629 0.95381 0.07953 0.12146 0.20007 1.17439 0.81390 0.72995 0.67835 0.88813 0.88483 0.81475 0.12809 0.18395 0.12142 1.17435 0.81410 0.73071 0.57323 0.75219 0.95218 0.88890 -0.04531 0.11733 0.02208 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0.00000 8.24250433e-01 -1.84329583e+00 1.54373585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0950 -4.6852 0.3924 5.1472 -122.1601 -133.4008 -132.6195 -5.6733 -3.0949 5.6546 7.2333 -4.0073 -3.2260 -5.6733 -3.0949 5.6546 15.3813 33.1371 -13.2611 -21.8831 -11.7179 14.8077 20.5123 11.8396 -6.7607 -16.2171 -9353.9591 -1321.6383 -847.0478 217.2878 -15.3006 84.7457 -33.8026 131.1746 -45.2151 -1880.9184 -1844.4548 -351.9619 43.7927 78.8369 28.8858 0 -975.0201903 5.703E-9 2.779E-5 5.3778184,-2.9793357,-2.3984827,-4.2179433,-2.3009683,4.2040411 C01 [X(C17H23N3O2)] 0.8242504 -1.8432958 0.1543736 @ -0.000083267 -0.000003439 0.000048438 -0.000016855 -0.000020107 -0.000015711 0.000038441 0.000055892 -0.000043011 0.000020608 -0.000030933 0.000035223 -0.000051283 0.000048640 0.000032138 -0.000040786 -0.000001489 0.000133671 0.000040820 0.000035028 -0.000119732 -0.000032282 -0.000033322 -0.000025307 0.000021025 -0.000038767 -0.000101801 0.000046671 -0.000026207 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0.000001431 -0.000002869 0.000000797 -0.000008435 -0.000000319 0.000007904 0.000003274 0.000000485 0.000050517 0.000039539 -0.000004187 -0.000010561 0.000008543 0.000002482 -0.000002817 -0.000008220 0.000006944 0.000004790 -0.000000256 0.000003987 -0.000004271 -0.000000291 -0.000006231 0.000004610 0.000004467 -0.000003942 278.20079999999984 AuxInfo=1/0/N:22,17,20,21,14,15,18,19,12,13,8,16,10,6,9,11,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,16.3,21.1/rA:45OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s12;s13;s9;s14s15;s16;s16;s18;s19;s20s21;s6;s8;s8;s9;s10;s4;s12;s12;s13;s13;s5;s14;s14;s15;s15;s17;s17;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000289930 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:22,17,20,21,14,15,18,19,12,13,8,16,10,6,9,11,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,16.3,21.1/rA:45OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s12;s13;s9;s14s15;s16;s16;s18;s19;s20s21;s6;s8;s8;s9;s10;s4;s12;s12;s13;s13;s5;s14;s14;s15;s15;s17;s17;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18883.inp" -scrdir="/scratch/" chk=000289930-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289930 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 16 16 14 14 14 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 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 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 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 (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| 0.000364 0.000083 0.075707 0.025813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.686399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.5031750389 266 620 266 81 81 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:22,17,20,21,14,15,18,19,12,13,8,16,10,6,9,11,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,16.3,21.1/rA:45OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s12;s13;s9;s14s15;s16;s16;s18;s19;s20s21;s6;s8;s8;s9;s10;s4;s12;s12;s13;s13;s5;s14;s14;s15;s15;s17;s17;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829037 0.000000 3.491234 2.372816 0.000000 2.421517 3.274679 3.289488 0.000000 3.484185 4.467807 3.739789 1.453123 0.000000 2.549553 3.668832 2.421576 2.434838 2.406702 0.000000 1.450677 2.484605 2.372153 1.504155 2.417205 1.559338 0.000000 3.675817 3.615181 1.481191 3.268091 3.170263 1.562406 2.460100 0.000000 3.414485 4.821297 3.638603 2.401034 1.517814 1.557805 2.472768 2.594777 0.000000 4.807573 2.960490 1.479344 4.621542 5.057234 3.849612 3.800331 2.611547 5.018991 0.000000 2.420834 1.269177 1.374694 2.541811 3.486619 2.462867 1.544256 2.388199 3.654230 2.505514 0.000000 5.474902 3.917576 2.510793 5.788243 6.175003 4.478483 4.697932 3.247078 5.807440 1.551059 3.521463 0.000000 5.943791 4.153965 2.508025 5.170256 5.296798 4.587064 4.717363 3.159229 5.401358 1.549339 3.620999 2.558320 0.000000 6.899070 4.972247 3.869695 7.124922 7.526016 5.991623 6.129797 4.681184 7.263120 2.549432 4.819787 1.548078 2.988639 0.000000 7.275581 5.159538 3.867296 6.633256 6.825082 6.072682 6.144212 4.620388 6.943072 2.547511 4.892252 2.987375 1.548021 2.553133 0.000000 3.754778 5.846198 4.965989 3.266360 2.523998 2.609579 3.363103 3.932539 1.526125 6.393228 4.784210 7.045174 6.892361 8.552274 8.426837 0.000000 7.738455 5.762125 4.372182 7.498255 7.697406 6.498934 6.742443 5.016505 7.542718 2.983839 5.485713 2.556883 2.557528 1.547439 1.547506 8.942391 0.000000 5.168419 7.197554 6.127186 4.454597 3.414606 3.835865 4.726448 4.937752 2.535353 7.488678 6.094893 8.112269 7.798397 9.584974 9.321178 1.418383 9.841106 0.000000 3.211713 5.784121 5.391855 3.518721 3.326377 3.075661 3.408410 4.607518 2.582341 6.859112 4.913933 7.430384 7.611992 8.969981 9.120405 1.419704 9.567613 2.441819 0.000000 5.960717 8.277092 7.387982 5.534243 4.640247 5.016301 5.794492 6.232904 3.845631 8.781379 7.243983 9.338550 9.172251 10.838369 10.695535 2.463539 11.169840 1.411627 2.828534 0.000000 4.370067 7.080602 6.789796 4.808531 4.571214 4.459763 4.777381 5.973990 3.873040 8.250998 6.281053 8.753554 9.014339 10.299682 10.521526 2.457227 10.930829 2.814106 1.413691 2.442568 0.000000 5.634260 8.229852 7.677295 5.684231 5.118841 5.273038 5.819116 6.676896 4.373398 9.121966 7.327154 9.629052 9.719624 11.166823 11.244662 2.848336 11.671589 2.446320 2.455394 1.414280 1.413539 0.000000 2.607345 4.135483 3.037564 3.303852 3.350894 1.100440 2.195240 2.210747 2.238099 4.364125 3.051895 4.651920 5.279938 6.198881 6.681811 2.735950 6.883616 3.940032 2.880685 4.931582 4.132891 5.014394 0.000000 4.332079 4.320207 2.135863 4.303540 4.141430 2.222033 3.333056 1.104743 3.278415 2.856588 3.183710 2.938671 3.428151 4.362360 4.705008 4.420235 4.766780 5.311876 5.067407 6.543265 6.346649 6.994996 2.388099 0.000000 4.452422 4.273775 2.137401 3.425400 2.960473 2.216800 3.088428 1.108609 2.597715 2.993449 3.078495 3.824675 2.976146 5.079305 4.476253 4.065459 5.079297 4.851037 5.007364 6.231217 6.352860 6.879718 3.044183 1.788261 0.000000 4.441783 5.520411 3.934228 3.273452 2.124548 2.207977 3.370671 2.659288 1.106842 5.143259 4.290379 5.872701 5.258655 7.253251 6.766457 2.145429 7.347285 2.594116 3.442422 3.997710 4.591290 4.819011 2.838431 3.168165 2.301820 0.000000 4.852229 2.456210 2.062849 4.771794 5.466354 4.453244 4.013139 3.461733 5.641303 1.108591 2.510770 2.169236 2.175254 2.791253 2.794982 6.977267 3.356047 8.159062 7.301946 9.420033 8.687865 9.658434 4.978194 3.841269 3.875197 5.912529 0.000000 2.363357 3.755820 4.189773 1.031270 2.049781 3.111183 2.075879 4.182744 2.939250 5.529570 3.250379 6.645528 6.163684 7.996850 7.601550 3.348464 8.453191 4.518852 3.267706 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1.110022 3.394721 2.178380 6.547414 2.830567 7.308612 7.407096 8.691164 8.774460 9.351329 5.059065 2.953812 2.489879 4.731179 3.094794 6.363075 2.657009 3.836422 1.786712 0.000000 4.212421 4.594857 3.609787 2.028870 1.031260 2.853034 2.943261 3.096260 2.116651 4.734236 3.613576 5.958093 4.690795 7.192103 6.184956 3.353995 7.171840 4.056839 4.304377 5.363025 5.549202 5.999855 3.906007 4.093988 2.571031 2.266121 5.179181 2.811094 5.894349 6.309669 4.113759 4.552370 0.000000 7.521108 5.797786 4.686291 7.964392 8.336503 6.600676 6.859014 5.339899 7.917828 3.509068 5.630375 2.186148 3.992258 1.106710 3.515372 9.121057 2.193591 10.124850 9.494253 11.328128 10.769869 11.627121 6.648610 4.826063 5.808850 7.882436 3.800787 8.812380 2.494485 2.536376 5.038198 4.219221 8.059577 0.000000 6.968888 4.733309 4.172474 7.275022 7.858657 6.436154 6.308656 5.243260 7.750877 2.824616 4.868046 2.181079 3.402662 1.109263 2.834285 9.038988 2.181159 10.159128 9.351947 11.402067 10.690078 11.647311 6.677619 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1.097754 3.436759 2.174528 3.911835 3.438788 4.388568 5.279554 4.615850 2.333754 8.213096 5.015664 7.596273 8.321494 7.372970 6.969973 3.893424 10.083621 10.163293 9.702336 9.313033 10.697448 9.233816 6.779874 0.000000 2.209278 4.927632 4.860361 3.114394 3.377566 2.784955 2.735997 4.338944 2.811149 6.314183 4.192728 6.875720 7.232473 8.403591 8.696992 2.186912 9.121819 3.440348 1.095475 3.923928 2.173126 3.442286 2.538806 4.843736 4.918620 3.827759 6.638263 2.814217 6.792726 6.520919 7.149489 7.167133 4.358127 8.935294 8.687556 8.983087 9.403656 10.192144 9.141987 3.157329 4.349697 0.000000 7.042021 9.292778 8.288970 6.479026 5.464505 5.959035 6.808668 7.065174 4.712087 9.642847 8.228623 10.189192 9.923969 11.662124 11.431464 3.453258 11.908806 2.177184 3.924507 1.095990 3.438061 2.180837 5.898657 7.327042 6.956409 4.673185 10.328998 6.361624 9.658698 10.210318 9.758397 9.367458 6.081828 12.137137 12.275690 12.046626 11.757722 13.006357 11.527729 8.027665 2.501549 5.019911 0.000000 4.513447 7.327786 7.325206 5.351576 5.361400 5.114056 5.220136 6.658157 4.753811 8.772878 6.676213 9.222164 9.665944 10.761789 11.143408 3.446611 11.510655 3.910203 2.174320 3.436949 1.096105 2.178131 4.684028 7.015656 7.152098 5.561632 9.118701 4.801251 9.038014 8.802514 9.579853 9.507503 6.373632 11.199866 11.080491 11.466632 11.821193 12.589212 11.450307 5.323276 5.007930 2.492990 4.345886 0.000000 6.545717 9.216906 8.743279 6.705200 6.177366 6.340333 6.845088 7.752460 5.469254 10.188855 8.357690 10.658470 10.810199 12.200017 12.332345 3.944276 12.735130 3.440921 3.448423 2.182100 2.182238 1.095942 6.020915 8.034472 7.968930 5.891742 10.712541 6.283066 10.273026 10.420923 10.685355 10.436447 7.060438 12.629237 12.677706 12.809968 12.848123 13.840098 12.495773 7.463640 4.345129 4.345516 2.515531 2.512804 0.000000 C17H23N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:22,17,20,21,14,15,18,19,12,13,8,16,10,6,9,11,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,16.3,21.1/rA:45OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s12;s13;s9;s14s15;s16;s16;s18;s19;s20s21;s6;s8;s8;s9;s10;s4;s12;s12;s13;s13;s5;s14;s14;s15;s15;s17;s17;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7054312 0.1294233 0.1221204 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= 15931 NPrTT= 80731 LenC2= 13639 LenP2D= 43064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.21D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.615112386226 -974.551990701190 0.063121685037 -974.856958679520 -0.304967978330 -974.838989642527 0.017969036993 -974.988086841737 -0.149097199210 -975.018825566216 -0.030738724479 -975.019786099008 -0.000960532792 -975.019959271382 -0.000173172374 -975.019964015616 -0.000004744234 -975.020139240048 -0.000175224432 -975.020143245549 -0.000004005501 -975.020141144297 0.000002101252 -975.020143859523 -0.000002715226 -975.020143959591 -0.000000100069 -975.020143961953 -0.000000002362 -975.020143962266 -0.000000000312 -975.020143962272 -0.000000000006 -975.020143962 17 9.701725905237e+02 -5.938053614683e+03 2.159357705158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.17D+02 7.30D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D+02 2.92D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.88D-01 5.54D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.12D-04 8.76D-04. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.79D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.90D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.21D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.078 -2.994 192.498 -10.333 -10.753 147.064 381.570 -12.476 399.869 -26.947 -26.445 255.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6506.900S 2018-04-13T00:44:10.000+02:00 -18.77322 -18.74235 -14.04166 -14.01575 -14.01128 -9.99727 -9.99316 -9.95405 -9.94476 -9.94468 -9.92514 -9.91015 -9.90449 -9.90277 -9.90271 -9.90183 -9.90173 -9.90084 -9.90046 -9.89997 -9.89837 -9.89423 -0.97067 -0.93759 -0.89853 -0.87481 -0.77468 -0.76616 -0.73609 -0.72428 -0.68144 -0.67930 -0.67109 -0.66801 -0.64469 -0.60107 -0.56807 -0.55851 -0.54801 -0.53721 -0.51902 -0.51001 -0.50326 -0.48345 -0.46840 -0.45691 -0.44920 -0.44151 -0.42298 -0.41867 -0.40603 -0.40479 -0.40143 -0.39880 -0.38843 -0.37981 -0.36806 -0.36624 -0.36115 -0.35577 -0.34732 -0.34361 -0.34104 -0.33325 -0.32597 -0.31558 -0.31084 -0.30889 -0.29860 -0.29649 -0.28898 -0.28652 -0.27888 -0.27464 -0.25974 -0.22260 -0.22063 -0.21914 -0.21312 -0.20758 -0.17687 -0.03688 -0.03359 -0.03160 0.04571 0.04924 0.06083 0.06986 0.07964 0.08205 0.08819 0.09369 0.09446 0.10173 0.10265 0.10767 0.11256 0.11920 0.12790 0.13417 0.13626 0.13928 0.14292 0.15151 0.15331 0.15727 0.16405 0.16465 0.17219 0.17632 0.17781 0.18101 0.18836 0.19338 0.19433 0.19988 0.20274 0.20810 0.21256 0.21662 0.22114 0.22480 0.23191 0.23876 0.24473 0.25177 0.25445 0.26892 0.27141 0.28480 0.28915 0.29076 0.29547 0.29625 0.30002 0.31501 0.32127 0.33201 0.33439 0.34703 0.34926 0.35350 0.35515 0.36016 0.36292 0.37185 0.38114 0.38147 0.38599 0.38826 0.39780 0.40530 0.41084 0.41220 0.41817 0.42161 0.43489 0.43735 0.44512 0.44656 0.44911 0.45216 0.46648 0.47202 0.47858 0.48188 0.48966 0.49741 0.51232 0.51293 0.52233 0.53811 0.54946 0.55866 0.58491 0.59179 0.61038 0.62296 0.62819 0.65187 0.65565 0.66611 0.66997 0.67632 0.68755 0.69337 0.70458 0.73220 0.74345 0.74862 0.76045 0.76671 0.78825 0.80887 0.82360 0.83111 0.84914 0.88383 0.88562 0.89479 0.90911 0.91750 0.92362 0.92884 0.94178 0.95152 0.96078 0.96743 0.98990 1.00477 1.00901 1.01584 1.02444 1.03868 1.04877 1.07439 1.08941 1.09474 1.10448 1.10961 1.13318 1.13647 1.15581 1.17064 1.17469 1.18747 1.20790 1.21218 1.21888 1.23374 1.26096 1.29792 1.34547 1.37252 1.41545 1.43269 1.45470 1.47914 1.51261 1.53883 1.55129 1.61683 1.69367 1.80150 22.32706 22.42827 22.47744 22.52823 22.56100 22.56437 22.58937 22.59356 22.62443 22.64041 22.65836 22.66364 22.67521 22.68337 22.69282 22.71159 22.79015 31.47410 31.50020 31.53882 41.55542 41.55876 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 O O N N N 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 -0.456658 -0.276265 -0.158644 -0.303942 -0.286816 -0.237708 -0.031664 -0.430710 -0.418055 0.020042 0.167628 -0.430488 -0.435234 -0.393577 -0.394777 0.566930 -0.392795 -0.438424 -0.405150 -0.233170 -0.256683 -0.240713 0.301203 0.235270 0.228213 0.234787 0.248584 0.312525 0.185999 0.224846 0.218337 0.193667 0.282341 0.203613 0.203343 0.202917 0.202956 0.206072 0.189674 0.379799 0.222299 0.314346 0.223800 0.225027 0.227253 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 O O N N N C C C C C C C C C C C C C C C C C -0.076858 -0.276265 -0.158644 0.008583 -0.004475 0.063496 -0.031664 0.032773 -0.183268 0.268626 0.167628 -0.019642 -0.023230 0.013379 0.011096 0.566930 0.002950 -0.216125 -0.090804 -0.009369 -0.031656 -0.013460 0.00000 -8.83777402e-01 -1.70233880e+00 -6.49644236e-01 2.68077610e+02 -2.99411722e+00 1.92497596e+02 -1.03330421e+01 -1.07525716e+01 1.47063677e+02 -22.8869 -5.5587 -0.0010 -0.0008 0.0005 6.5017 29.0753 39.2614 42.6225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5725 39.2166 42.1001 53.5746 77.2925 88.1677 118.7425 141.7283 174.2825 199.8591 216.5228 229.1417 238.0173 270.5115 290.7419 305.1928 330.7880 339.9036 380.7360 394.0422 405.5428 436.6521 450.9901 483.9304 492.1323 497.5106 523.6174 582.6942 611.3623 617.1357 658.8865 670.1319 687.3268 709.1997 715.8101 724.8468 754.6648 769.4157 789.2161 791.7958 800.0767 825.4948 845.9518 860.5432 878.2296 897.2111 912.4543 919.9780 933.8802 947.0239 971.5330 983.4711 989.8216 993.3326 1004.1604 1011.7282 1023.8260 1026.8490 1033.0570 1047.1843 1056.2520 1057.6798 1059.8201 1073.4803 1094.2259 1112.1742 1132.0982 1158.6395 1172.3882 1181.8986 1187.4528 1191.0862 1199.4783 1209.5885 1231.6261 1236.7765 1253.3233 1257.7092 1260.7768 1268.0852 1287.6498 1308.9594 1315.0382 1327.3426 1336.1969 1339.5033 1342.1360 1346.1091 1351.0110 1355.2656 1366.6354 1378.3576 1387.7519 1418.6314 1444.9274 1455.6490 1463.2386 1467.1855 1467.3816 1475.7279 1482.5160 1490.3954 1492.1737 1593.3208 1616.2042 1636.5544 2961.9810 2966.6520 2968.8452 2970.4893 2974.5764 2975.4061 3000.1522 3010.1445 3032.8303 3033.5387 3034.2686 3039.5803 3041.7832 3051.0074 3084.3354 3110.6212 3123.7257 3136.0037 3146.2585 3160.8274 3399.7572 3426.6887 3427.2322 3.7613 3.9286 3.5152 4.6480 6.6975 3.8195 5.0774 3.8750 3.5070 3.7265 3.7408 1.9577 3.5715 5.0481 4.7743 6.2440 3.7363 1.8698 4.5234 4.2705 2.8570 2.7193 3.6260 2.1947 1.6500 1.4417 3.6132 4.8904 3.7680 5.7189 3.7240 2.8546 3.8020 1.9564 2.6006 5.9759 2.4756 3.0053 2.2077 1.6273 2.5689 3.5781 2.1509 1.2588 1.7340 1.5611 2.4666 1.8180 1.5179 2.3666 2.6854 1.3711 6.0433 2.5136 1.3658 3.4963 2.6484 2.8116 2.4466 1.8006 2.5692 1.4356 2.0711 1.3516 1.6573 2.5136 2.7611 2.3356 1.0618 2.2277 1.4319 1.5215 1.3294 1.5218 1.8254 1.4372 1.4851 1.3222 1.2894 1.4937 1.4435 1.3112 1.5613 1.3372 1.3583 1.4165 1.4541 1.4731 1.2345 1.5119 1.6684 1.8376 2.9165 2.3312 2.1058 1.1321 1.0904 1.0906 1.0878 1.0830 1.1007 1.3134 1.6692 5.7901 5.7362 10.1626 1.0640 1.0634 1.0637 1.0649 1.0625 1.0619 1.0819 1.0854 1.0973 1.0963 1.0980 1.1005 1.1015 1.1029 1.0878 1.0872 1.0865 1.0919 1.0960 1.1016 1.0764 1.0754 1.0653 0.0011 0.0036 0.0037 0.0079 0.0236 0.0175 0.0422 0.0459 0.0628 0.0877 0.1033 0.0606 0.1192 0.2176 0.2378 0.3427 0.2409 0.1273 0.3863 0.3907 0.2768 0.3055 0.4345 0.3028 0.2354 0.2102 0.5837 0.9783 0.8298 1.2833 0.9525 0.7553 1.0583 0.5797 0.7851 1.8499 0.8307 1.0482 0.8102 0.6011 0.9688 1.4366 0.9069 0.5492 0.7880 0.7404 1.2099 0.9066 0.7800 1.2505 1.4934 0.7813 3.4885 1.4613 0.8114 2.1086 1.6356 1.7467 1.5384 1.1634 1.6888 0.9462 1.3706 0.9177 1.1692 1.8319 2.0850 1.8473 0.8599 1.8334 1.1896 1.2718 1.1270 1.3118 1.6314 1.2953 1.3745 1.2323 1.2075 1.4151 1.4101 1.3237 1.5908 1.3880 1.4288 1.4975 1.5433 1.5727 1.3276 1.6361 1.8359 2.0569 3.3093 2.7642 2.5903 1.4133 1.3755 1.3833 1.3800 1.3896 1.4254 1.7189 2.1898 8.6605 8.8281 16.0367 5.4998 5.5142 5.5241 5.5360 5.5392 5.5387 5.7374 5.7943 5.9464 5.9441 5.9559 5.9903 6.0046 6.0490 6.0970 6.1980 6.2462 6.3269 6.3921 6.4843 7.3302 7.4402 7.3721 0.5098 0.1198 0.0705 1.0311 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