Gaussian 09 GINC-KIMIK2068 CBGUSER 000224128 EM64L-G09RevD.01 2-Dec-2017 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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22709.inp" -scrdir="/scratch/" chk=000224128.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 000224128 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 4 42 6 9 10 4 5 11 7 24 8 14 11 15 8 16 17 12 25 26 13 27 28 29 18 30 31 19 32 33 15 34 35 20 36 21 37 22 38 39 23 40 41 21 43 44 45 46 47 48 49 50 1.425 0.9827 1.3953 1.4837 1.4837 1.5312 1.4265 1.3735 1.5226 1.1124 1.466 1.3885 1.4317 1.4183 1.4299 1.3805 1.3871 1.5389 1.1129 1.1149 1.5391 1.1128 1.1148 1.0869 1.5335 1.1065 1.1088 1.5334 1.1067 1.1085 1.3976 1.0891 1.0864 1.4099 1.0884 1.408 1.0857 1.5267 1.1084 1.1077 1.5267 1.1081 1.1079 1.3933 1.0877 1.0893 1.0959 1.096 1.0967 1.0961 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 9 4 4 5 1 1 1 3 3 7 3 3 8 2 2 11 4 4 8 5 5 7 2 2 2 12 12 25 2 2 2 13 13 27 3 3 6 9 9 9 18 18 30 10 10 10 19 19 32 5 5 15 6 6 14 7 7 20 8 8 21 12 12 12 22 22 38 13 13 13 23 23 40 16 16 21 17 17 20 18 18 18 45 45 46 19 19 19 48 48 49 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 9 10 10 5 11 11 3 7 24 7 24 24 8 14 14 11 15 15 8 16 16 7 17 17 12 25 26 25 26 26 13 27 28 27 28 28 6 29 29 18 30 31 30 31 31 19 32 33 32 33 33 15 34 34 14 35 35 20 36 36 21 37 37 22 38 39 38 39 39 23 40 41 40 41 41 21 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.3437 121.9864 121.8566 116.1382 109.8224 128.094 122.0829 112.5268 113.0575 103.1199 102.5978 112.7992 113.114 108.8396 119.5532 131.6037 119.9909 120.7021 119.3064 110.0639 128.9345 120.9998 108.6198 131.0526 120.3252 111.3602 108.9774 109.6926 110.4067 110.298 105.9541 111.1079 109.134 109.7935 110.3754 110.3148 105.9808 118.4568 120.3486 121.1928 111.0634 110.1859 109.9036 110.2082 110.1157 105.2071 111.0923 110.1196 109.9035 110.2104 110.2195 105.1337 119.5033 120.5854 119.9113 121.0936 120.2122 118.6942 118.4392 121.0367 120.5236 118.392 121.1332 120.4747 111.5238 109.9425 110.0799 109.5296 109.6554 105.9556 111.5291 109.9863 110.0472 109.5754 109.6264 105.9208 120.692 119.2753 120.0326 121.1497 119.0735 119.7768 111.7568 111.1845 111.5899 107.4365 107.3361 107.2986 111.71 111.2044 111.6415 107.3996 107.286 107.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 11 11 11 4 4 11 11 4 4 5 5 1 1 3 3 24 24 3 3 14 14 3 3 8 8 2 2 15 15 2 2 11 11 4 4 16 16 4 4 8 8 5 5 7 7 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 5 5 34 34 7 7 36 36 8 8 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 16 16 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 3 7 24 11 15 11 15 12 25 26 12 25 26 13 27 28 13 27 28 1 7 24 1 7 24 8 14 8 14 6 29 6 29 8 16 8 16 8 16 7 17 7 17 15 34 15 34 3 29 3 29 14 35 14 35 5 17 5 17 20 36 20 36 21 37 21 37 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 22 38 39 22 38 39 22 38 39 23 40 41 23 40 41 23 40 41 6 35 6 35 21 43 21 43 20 44 20 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 17 44 17 44 -60.3945 55.2745 177.7739 -1.3559 178.3645 177.006 -3.2737 87.0024 -150.9643 -35.3824 -91.4477 30.5856 146.1675 88.6612 -149.4034 -33.6451 -92.8865 29.0489 144.8073 124.119 2.3052 -119.719 -56.1848 -177.9986 59.9772 -1.5671 179.0302 178.7151 -0.6876 -179.1452 1.3415 0.5175 -178.9958 -123.7089 56.775 -2.2572 178.2268 119.553 -59.963 0.0828 -179.3408 179.388 -0.0356 0.291 -179.6639 -178.9531 1.092 179.7474 -0.7436 0.0231 179.5322 179.8734 -0.2043 -0.4044 179.5179 1.4448 -179.0588 -178.9944 0.502 179.2157 -1.0196 -0.254 179.5107 179.0253 -0.9247 -0.3419 179.7081 -179.8074 57.782 -57.7073 58.9903 -63.4204 -178.9097 -57.7723 179.8171 64.3278 -179.4519 58.1607 -57.2014 59.3381 -63.0493 -178.4114 -57.4484 -179.8358 64.8021 179.9169 58.2234 -58.1352 -57.6854 -179.3789 64.2625 57.9403 -63.7532 179.8882 179.9451 58.1598 -58.163 -57.7202 -179.5054 64.1718 57.8782 -63.907 179.7702 0.2408 -179.6827 -179.8039 0.2726 -0.1361 179.9392 -179.902 0.1733 -0.0458 -179.9851 179.9046 -0.0348 60.0983 -179.856 -60.0984 -177.9693 -57.9237 61.834 -62.0944 57.9512 177.7089 60.2488 -179.7706 -59.8872 -177.7286 -57.748 62.1354 -61.8859 58.0947 177.978 0.2916 -179.7695 -179.7844 0.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 300 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 15409 LenP2D= 47095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.71D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00258 0.00323 0.00325 0.00412 0.00412 0.00585 0.00707 0.00784 0.00898 0.01270 0.01342 0.01469 0.01580 0.01709 0.01755 0.01791 0.01928 0.01974 0.02033 0.02057 0.02078 0.02084 0.02135 0.02170 0.02180 0.02186 0.02203 0.02574 0.03482 0.03500 0.03514 0.03516 0.03839 0.04154 0.04745 0.04776 0.04825 0.04828 0.05230 0.05308 0.05401 0.05495 0.05500 0.05558 0.05565 0.06700 0.07041 0.08253 0.08263 0.08362 0.08367 0.09384 0.09618 0.12098 0.12164 0.12224 0.12226 0.12941 0.13042 0.13959 0.14711 0.15726 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16055 0.16175 0.20988 0.21753 0.21896 0.21916 0.21934 0.22001 0.22380 0.22531 0.22872 0.23183 0.23474 0.24282 0.24509 0.24865 0.24995 0.25821 0.26523 0.28409 0.28632 0.28780 0.29115 0.29279 0.29354 0.29729 0.30269 0.32099 0.32256 0.32309 0.32344 0.32556 0.32729 0.32758 0.32785 0.32812 0.32830 0.32855 0.32959 0.32988 0.33958 0.34009 0.34067 0.34098 0.34126 0.34130 0.34148 0.34207 0.34901 0.34918 0.34998 0.35079 0.35139 0.35206 0.35303 0.35384 0.36245 0.37072 0.38801 0.40232 0.41462 0.42172 0.43694 0.44408 0.45555 0.46627 0.46961 0.48511 0.49181 0.50227 0.50957 RFO step: Lambda=-1.88327176D-07. 1 2 0.00143708 0.00000086 0.00000048 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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0.00030 0.00014 0.00016 0.00022 0.00006 0.00008 0.00022 0.00006 0.00008 -0.00016 -0.00017 -0.00014 0.00010 0.00009 0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00004 0.00015 0.00011 0.00020 0.00018 0.00013 0.00023 -0.00016 -0.00038 -0.00004 -0.00026 -0.00004 0.00002 0.00001 0.00007 -0.00003 -0.00001 0.00000 0.00003 0.00008 0.00006 0.00002 0.00009 0.00007 0.00002 0.00006 0.00004 -0.00001 0.00017 0.00013 0.00007 0.00016 0.00012 0.00006 0.00015 0.00011 0.00005 0.00000 -0.00002 -0.00005 -0.00008 2.79547 1.87454 2.64831 2.78850 2.78725 2.89629 2.69348 2.63930 2.89378 2.08949 2.78987 2.66517 2.71716 2.71506 2.70124 2.65032 2.66878 2.92902 2.09324 2.09243 2.92967 2.09310 2.09262 2.06617 2.92002 2.09600 2.09231 2.92040 2.09560 2.09282 2.66400 2.07164 2.06597 2.68421 2.07070 2.67772 2.07112 2.91747 2.09666 2.09725 2.91750 2.09687 2.09702 2.67716 2.07057 2.07169 2.09056 2.08887 2.08995 2.09031 2.08888 2.09024 1.88113 2.12186 2.12428 2.03702 1.92078 2.22861 2.13378 1.99951 2.00155 1.78666 1.78874 1.94653 1.94696 1.89894 2.07199 2.31205 2.11399 2.11538 2.05382 1.92141 2.24632 2.11544 1.89373 2.29573 2.09362 1.99309 1.88263 1.91601 1.90046 1.91604 1.84979 1.99212 1.88247 1.91649 1.89987 1.91708 1.85003 2.08857 2.07776 2.11659 1.96039 1.90323 1.91068 1.91416 1.91525 1.85723 1.96072 1.90225 1.91138 1.91350 1.91659 1.85643 2.09183 2.11189 2.07945 2.12623 2.09200 2.06493 2.07328 2.10270 2.10717 2.07396 2.11225 2.09697 1.96760 1.90796 1.91009 1.90889 1.91110 1.85478 1.96732 1.90841 1.90916 1.91029 1.91114 1.85407 2.09854 2.09409 2.09055 2.11147 2.08658 2.08513 1.93849 1.94478 1.93602 1.88166 1.87882 1.88137 1.93786 1.94518 1.93694 1.88160 1.87777 1.88174 -1.06468 0.99730 3.10870 -0.09354 3.04763 3.05575 -0.08627 1.50209 -2.66611 -0.65811 -1.64684 0.46815 2.47615 1.50325 -2.66644 -0.65799 -1.63100 0.48249 2.49094 2.22245 0.04339 -2.04160 -0.91236 -3.09142 1.10677 -0.02804 3.13284 3.10721 -0.01510 -3.13764 0.02840 0.01149 -3.10566 -2.22175 0.92676 -0.04403 3.10448 2.04066 -1.09401 -0.00102 -3.12634 3.11764 -0.00768 0.00376 -3.13152 -3.11308 0.03482 -3.13886 -0.02227 0.00314 3.11973 3.12769 -0.02198 -0.01431 3.11920 0.02971 -3.12594 -3.11820 0.00934 3.13195 -0.01770 -0.00204 3.13149 3.11594 -0.02292 -0.00785 3.13648 3.12724 1.00165 -1.02376 1.02215 -1.10344 -3.12884 -0.99576 -3.12135 1.13643 3.13095 1.00668 -1.01761 1.02713 -1.09714 -3.12143 -0.99132 -3.11559 1.14331 3.14032 1.01331 -1.01150 -1.02352 3.13265 1.10784 1.01072 -1.11629 -3.14110 -3.13078 1.02346 -1.00023 -1.01293 3.14131 1.11762 1.02073 -1.10821 -3.13189 0.01088 -3.12276 -3.13691 0.01264 -0.00651 3.13736 -3.14002 0.00385 -0.00064 -3.13953 3.13824 -0.00065 1.04813 -3.13683 -1.04065 -3.10857 -1.01035 1.08583 -1.08266 1.01555 3.11173 1.04945 -3.13575 -1.03821 -3.10585 -1.00787 1.08967 -1.07999 1.01800 3.11554 0.00795 -3.13635 -3.13592 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.005994 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.652118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 4 42 6 9 10 4 5 11 7 24 8 14 11 15 8 16 17 12 25 26 13 27 28 29 18 30 31 19 32 33 15 34 35 20 36 21 37 22 38 39 23 40 41 21 43 44 45 46 47 48 49 50 1.4792 0.992 1.4013 1.4755 1.475 1.5326 1.4252 1.3967 1.5314 1.1057 1.4764 1.4104 1.4378 1.4368 1.4293 1.4025 1.4123 1.55 1.1077 1.1073 1.5503 1.1076 1.1074 1.0934 1.5452 1.1091 1.1072 1.5455 1.1089 1.1074 1.4097 1.0963 1.0933 1.4204 1.0958 1.4169 1.096 1.5439 1.1095 1.1098 1.5439 1.1096 1.1097 1.4167 1.0957 1.0963 1.1063 1.1054 1.1059 1.1061 1.1054 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 4 6 6 9 4 4 5 1 1 1 3 3 7 3 3 8 2 2 11 4 4 8 5 5 7 2 2 2 12 12 25 2 2 2 13 13 27 3 3 6 9 9 9 18 18 30 10 10 10 19 19 32 5 5 15 6 6 14 7 7 20 8 8 21 12 12 12 22 22 38 13 13 13 23 23 40 16 16 21 17 17 20 18 18 18 45 45 46 19 19 19 48 48 49 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 9 10 10 5 11 11 3 7 24 7 24 24 8 14 14 11 15 15 8 16 16 7 17 17 12 25 26 25 26 26 13 27 28 27 28 28 6 29 29 18 30 31 30 31 31 19 32 33 32 33 33 15 34 34 14 35 35 20 36 36 21 37 37 22 38 39 38 39 39 23 40 41 40 41 41 21 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.7707 121.5557 121.7179 116.7256 110.0528 127.6848 122.2613 114.5888 114.696 102.3799 102.4847 111.5008 111.526 108.801 118.7138 132.4731 121.1115 121.2202 117.6682 110.0877 128.6981 121.213 108.5035 131.5402 119.9499 114.2116 107.882 109.7619 108.8833 109.7688 105.9885 114.1338 107.8657 109.8076 108.8399 109.8507 106.0016 119.6683 119.0515 121.2649 112.3131 109.0448 109.4843 109.6652 109.7369 106.4202 112.3505 108.983 109.5173 109.6277 109.812 106.3683 119.851 121.0101 119.1379 121.8286 119.8683 118.3014 118.7877 120.4808 120.7299 118.8319 121.0246 120.1433 112.7344 109.3183 109.4399 109.371 109.4977 106.2727 112.7137 109.3481 109.3888 109.4503 109.4999 106.2321 120.2348 119.9799 119.7852 120.9795 119.547 119.4733 111.0656 111.425 110.9221 107.8143 107.6486 107.8 111.0274 111.4491 110.9739 107.8125 107.5885 107.8216 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 11 11 11 4 4 11 11 4 4 5 5 1 1 3 3 24 24 3 3 14 14 3 3 8 8 2 2 15 15 2 2 11 11 4 4 16 16 4 4 8 8 5 5 7 7 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 5 5 34 34 7 7 36 36 8 8 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 16 16 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 3 7 24 11 15 11 15 12 25 26 12 25 26 13 27 28 13 27 28 1 7 24 1 7 24 8 14 8 14 6 29 6 29 8 16 8 16 8 16 7 17 7 17 15 34 15 34 3 29 3 29 14 35 14 35 5 17 5 17 20 36 20 36 21 37 21 37 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 22 38 39 22 38 39 22 38 39 23 40 41 23 40 41 23 40 41 6 35 6 35 21 43 21 43 20 44 20 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 17 44 17 -61.0645 57.1065 178.0649 -5.3558 174.5923 174.9897 -5.0622 86.0609 -152.7443 -37.6914 -94.2683 26.9266 141.9795 86.2097 -152.7129 -37.6293 -93.4606 27.6168 142.7004 127.4118 2.5278 -116.8877 -52.2067 -177.0907 63.4938 -1.6335 179.4765 178.0094 -0.8805 -179.7589 1.6471 0.6649 -177.9291 -127.3788 53.0256 -2.5655 177.8389 116.8324 -62.7632 -0.0596 -179.1119 178.6205 -0.4318 0.2226 -179.4084 -178.3526 2.0163 -179.8606 -1.2985 0.1895 178.7516 179.2123 -1.2631 -0.8379 178.6867 1.731 -179.0877 -178.638 0.5433 179.4325 -1.0261 -0.1235 179.418 178.5071 -1.3342 -0.4557 179.703 179.1474 57.3784 -58.684 58.5083 -63.2607 -179.3232 -57.1041 -178.873 65.0645 179.3734 57.6703 -58.3136 58.8379 -62.8652 -178.8491 -56.8108 -178.5139 65.5022 179.9361 58.0678 -57.9469 -58.6494 179.4824 63.4676 57.911 -63.9572 -179.972 -179.3804 58.6428 -57.3113 -58.0456 179.9776 64.0235 58.4736 -63.5032 -179.4573 0.6329 -178.8989 -179.7291 0.7391 -0.3707 179.7568 -179.911 0.2165 -0.035 -179.8814 179.8077 -0.0387 60.0489 -179.731 -59.6261 -178.1127 -57.8926 62.2124 -62.0355 58.1846 178.2895 60.1194 -179.6725 -59.4891 -177.9616 -57.7534 62.43 -61.8871 58.321 178.5044 0.4553 -179.6982 -179.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473513 0.000000 2.459068 3.685851 0.000000 1.424995 5.056895 1.531188 0.000000 3.474671 4.209116 1.426547 2.420950 0.000000 4.477601 1.395294 2.410420 3.882235 2.813860 0.000000 2.459366 6.057403 2.383240 1.522603 2.352122 4.733722 0.000000 3.476950 5.650971 2.352646 2.420080 1.466023 4.257844 1.429904 0.000000 5.535326 1.483726 4.270312 5.365530 5.157328 2.518246 6.616740 6.505668 0.000000 6.851407 1.483706 4.926714 6.384296 5.142613 2.516648 7.228902 6.607355 2.518420 0.000000 3.141686 2.448162 1.373513 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3.957264 1.095986 9.950396 8.831658 3.456468 2.183684 10.745865 9.512876 5.290754 8.926971 7.931203 8.534903 7.058875 6.397515 8.983028 7.981951 8.556978 7.068786 2.725860 5.157861 5.053012 0.000000 5.650348 4.182383 5.602694 6.050170 6.874335 4.813495 7.548673 7.944051 2.796086 5.235286 4.422958 2.180163 6.131815 7.135810 6.245303 8.636115 9.338787 1.109499 7.367926 9.935364 10.239449 2.179671 8.427469 5.956171 3.119409 2.563183 4.977928 6.004800 3.458103 3.098052 2.539855 5.696036 6.610034 8.199708 6.816027 8.601954 9.827596 0.000000 7.102228 4.175391 6.644893 7.380790 7.741214 5.225699 8.811323 8.980566 2.797155 4.759997 5.311525 2.181967 5.600325 7.693639 6.564313 10.005333 10.323569 1.109807 6.564686 11.227526 11.363440 2.181540 7.635385 7.387111 2.561125 3.111162 4.166476 5.587652 4.569547 2.538487 3.098369 5.120516 6.335631 8.676682 6.869811 10.092620 10.659101 1.775590 0.000000 9.332262 4.185124 7.092436 8.619286 6.845171 4.815549 9.163473 8.224119 5.238492 2.802287 6.247353 6.152066 2.180810 5.595233 4.427892 10.533082 8.863448 7.381652 1.109608 11.037048 10.279394 8.459260 2.180791 9.011699 4.977937 5.998201 3.131821 2.569193 6.838361 5.728222 6.636639 3.098057 2.538740 5.692786 3.451114 11.296472 8.406498 7.937036 7.198120 0.000000 9.684942 4.172288 7.653157 9.123377 7.720368 5.223097 9.915610 9.173391 4.758065 2.792385 6.561067 5.608350 2.181395 6.646856 5.312543 11.315382 10.003063 6.567498 1.109685 11.996850 11.398949 7.654063 2.181489 9.401847 4.163605 5.580864 2.558484 3.100953 6.889270 5.137484 6.347515 2.540918 3.098834 6.974972 4.552244 11.958267 9.689898 7.188749 6.150181 1.775108 0.000000 0.992035 5.596916 2.723224 2.016947 3.528571 4.591517 2.695531 3.518748 5.773392 6.868200 3.395836 5.507913 7.940926 4.667558 5.095654 3.373440 4.662246 6.276517 9.274802 4.545065 5.074461 6.562863 10.422428 2.859209 6.877006 5.471056 7.393903 6.817977 3.403452 6.130945 4.471864 8.213724 7.693490 5.494586 6.127807 3.421150 5.486746 5.979960 7.304374 9.226414 9.659652 0.000000 5.314847 9.481935 5.796117 4.816619 5.375330 8.113831 3.425153 3.922907 10.089108 10.541776 7.180125 10.357103 11.113777 6.534585 7.795341 2.184797 3.453731 11.254978 12.346991 1.095684 2.179407 11.782893 13.105654 5.145348 11.105688 9.617807 11.415506 10.311088 7.663207 10.978854 9.457312 11.504933 10.391722 6.626662 8.687407 2.527823 4.353920 10.815512 12.170055 12.127786 13.092024 5.312856 0.000000 6.275727 9.046371 5.775684 5.421210 4.792099 7.649287 3.905400 3.429622 9.976027 9.820433 7.123729 10.419893 10.249165 5.508651 6.908918 3.448950 2.177500 11.573588 11.274401 2.176527 1.096283 12.235641 11.943669 5.958860 10.921919 9.688159 10.787217 9.407907 7.903490 10.870998 9.617257 10.817736 9.425481 5.200801 7.576016 4.357903 2.507905 11.307917 12.393821 10.891993 12.115271 6.103067 2.500398 0.000000 7.211005 5.282774 7.258061 7.869851 8.302009 6.109356 9.202289 9.420098 4.281036 5.800454 6.097949 2.841281 7.051942 8.320885 7.325886 10.295110 10.704954 2.198933 7.859023 11.481630 11.661209 1.106268 9.181869 8.144408 4.457663 4.808566 5.115426 6.242518 5.411258 2.627472 3.167983 6.908766 7.796121 9.261256 7.660135 10.339332 11.065811 3.107278 2.548034 8.205293 7.359575 7.123742 12.367811 12.664435 0.000000 7.215211 6.041590 7.601055 7.959879 8.828572 6.783611 9.407244 9.847667 4.768078 6.803992 6.485863 3.535424 7.891482 9.056227 8.140689 10.400730 11.208518 2.202785 8.865136 11.698062 12.056975 1.105365 10.051388 8.018180 4.918172 4.919762 6.226507 7.418123 5.578709 3.826464 3.820462 7.542265 8.561324 10.080442 8.614477 10.281321 11.699605 2.524253 2.528209 9.356073 8.427030 7.330241 12.521228 13.111665 1.787140 0.000000 5.774012 5.283093 6.307157 6.626131 7.490242 5.753247 7.989912 8.426978 4.275656 6.193556 5.332110 2.835629 7.478297 7.799493 7.034247 8.958258 9.748190 2.196863 8.540252 10.209956 10.557846 1.105933 9.849162 6.861093 4.797939 4.467123 5.794589 6.615449 4.501788 3.170383 2.616289 7.343110 8.016614 8.807828 7.606082 8.877862 10.257430 2.544806 3.107199 8.859188 8.247568 5.745859 11.025736 11.592974 1.785713 1.786707 0.000000 10.507712 5.278647 8.294658 9.688630 8.308570 6.113238 10.422183 9.675595 5.780787 4.277433 7.324420 7.037458 2.840944 7.285481 6.116650 11.777414 10.440135 7.829033 2.198359 12.413901 11.799739 9.164572 1.106132 9.732681 5.088615 6.214871 4.447735 4.808551 7.671586 6.905758 7.788120 2.621299 3.175998 7.541672 5.421721 12.424179 10.107488 8.159040 7.326831 3.107633 2.546408 10.680447 13.486157 12.477272 9.105490 9.815958 9.786721 0.000000 11.324176 6.040930 9.021363 10.501165 8.817326 6.787348 11.080890 10.163475 6.794807 4.769305 8.141233 7.894443 3.535595 7.610024 6.500338 12.436757 10.770016 8.855981 2.203102 12.936565 12.167719 10.060105 1.105366 10.702848 6.211820 7.398960 4.918810 4.923371 8.631069 7.558324 8.571258 3.822532 3.824722 7.660271 5.587013 13.181552 10.282016 9.330060 8.413419 2.525039 2.529422 11.358659 14.016438 12.745626 9.842937 10.803206 10.636682 1.787011 0.000000 10.174575 5.283010 7.770092 9.205255 7.490751 5.760419 9.697933 8.768691 6.178512 4.279741 7.036095 7.475410 2.835172 6.328856 5.355715 11.016262 9.341156 8.522230 2.197648 11.476630 10.709306 9.846290 1.106088 9.346107 5.772122 6.587323 4.799501 4.479157 7.618509 7.354482 8.021560 3.160995 2.621679 6.361967 4.526259 11.777347 8.871563 8.823136 8.226398 2.548353 3.107752 10.281459 12.539806 11.280194 9.801950 10.624097 10.305515 1.785043 1.787078 0.000000 0.3247232 0.1276595 0.0945793 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 15317 LenP2D= 46756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.663188260763 -944.810411046953 -0.147222786190 -945.088000767061 -0.277589720108 -945.095704304931 -0.007703537869 -945.120732303473 -0.025027998543 -945.122814177068 -0.002081873595 -945.122978805260 -0.000164628192 -945.123005468933 -0.000026663673 -945.123009430384 -0.000003961451 -945.123061824159 -0.000052393775 -945.123073260929 -0.000011436770 -945.123071424238 0.000001836691 -945.123073609237 -0.000002184999 -945.123073615277 -0.000000006040 -945.123073615639 -0.000000000362 -945.123073615717 -0.000000000078 -945.123073615733 -0.000000000016 -945.123073616 17 9.409155464654e+02 -5.865306671985e+03 2.144978212689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50248104e+00 -3.38232655e-01 3.39573999e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000490629 0.035059903 0.002357315 0.011458075 0.001796746 0.000697063 -0.017852905 -0.007738470 -0.004122298 0.002932847 -0.015950701 -0.006316335 -0.007990572 0.009977586 -0.005964973 0.013014522 0.007533875 -0.002839583 0.013332044 -0.008412607 -0.001774594 0.009622755 0.010920642 -0.006043980 -0.006257648 -0.007775308 0.001497734 -0.008508029 0.004934342 -0.001852353 0.009602237 0.000122270 0.000240491 -0.001157939 0.001597231 -0.003057283 0.000109712 -0.001690656 0.002977579 0.000780289 -0.008237248 0.005212945 0.001275018 -0.005220291 0.002413899 -0.007571082 0.006031746 -0.003227723 -0.006024194 -0.007554402 0.004075648 0.000308710 0.000965239 -0.000775298 0.000908629 -0.000585229 0.000658047 -0.010318638 0.008387298 -0.003544503 -0.002225263 -0.012457288 0.006023655 0.001279205 0.006110491 -0.000644540 0.003666929 -0.005031559 0.000348756 -0.000277540 -0.003789680 0.003656266 -0.002690100 0.000030110 0.002733735 0.004186166 -0.001174199 0.003810680 -0.002728936 -0.000904496 -0.002519317 0.002933997 0.002525601 -0.004005063 0.000066273 0.003478233 -0.001123072 0.002543534 -0.001362954 -0.000313670 -0.000201495 -0.000212918 -0.002289367 0.001883130 0.002005727 0.000358149 -0.000266701 0.000101255 0.002306950 -0.000589918 -0.004476185 0.002141370 0.002311460 -0.003240843 0.000723123 -0.001210594 0.004274627 -0.002332652 0.001314709 -0.006049679 0.003089311 -0.000937068 -0.000520303 -0.000220134 0.001115267 -0.001014256 -0.000079713 -0.001171738 0.000067100 0.000509659 0.000535414 0.001294020 -0.000004845 -0.000448058 -0.001627104 0.006073713 -0.005667143 0.000461976 -0.000217752 -0.003850482 -0.002764885 0.001315820 0.004142086 -0.002395533 0.004855738 0.002467584 0.005759764 -0.002195405 -0.005838084 0.000580473 0.001747265 0.002624281 0.003494309 -0.004950877 0.004421223 -0.004608852 0.002009076 -0.005542599 -0.002714916 -0.001418654 0.035059903 0.005638509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.131651349662 -945.131736412507 -0.000085062845 -945.131736215919 0.000000196588 -945.131939118777 -0.000202902858 -945.131947174645 -0.000008055868 -945.131945241064 0.000001933581 -945.131947523602 -0.000002282538 -945.131947584587 -0.000000060985 -945.131947585032 -0.000000000445 -945.131947585170 -0.000000000138 -945.131947585186 -0.000000000016 -945.131947585 11 9.401259509487e+02 -5.827397565544e+03 2.126455611732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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. (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 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0.88533 0.13737 0.08852 0.13695 1.17441 0.81417 0.75362 0.52372 0.93229 0.88617 0.78544 0.14518 0.01383 0.21410 1.17443 0.81413 0.75580 0.52366 0.92220 0.89878 0.77666 0.05885 0.08482 0.22158 1.17426 0.81436 0.72478 0.68692 0.91962 0.88556 0.89509 0.23446 0.17015 0.18996 1.17426 0.81436 0.72480 0.68674 0.91509 0.89099 0.89407 0.22413 0.18194 0.18799 0.51210 0.24199 0.51604 0.26693 0.51534 0.26214 0.51594 0.26713 0.51530 0.26636 0.51631 0.22289 0.51289 0.29405 0.51380 0.25794 0.51288 0.29195 0.51354 0.26192 0.51689 0.24986 0.51872 0.25349 0.51516 0.22990 0.51656 0.24694 0.51350 0.28865 0.51394 0.29554 0.51374 0.29148 0.51387 0.29368 0.48777 0.17474 0.51608 0.25950 0.51638 0.26160 0.51087 0.27875 0.51119 0.27141 0.51050 0.27276 0.51079 0.27689 0.51119 0.27142 0.51061 0.27517 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438399 -0.142380 0.223479 -0.343058 0.184481 0.456042 0.188867 0.189609 -0.446455 -0.447037 -0.584262 -0.351932 -0.353878 -0.428569 -0.386166 -0.406126 -0.404883 -0.334100 -0.334854 -0.242921 -0.230927 -0.695168 -0.694381 0.245917 0.217033 0.222520 0.216932 0.218344 0.260791 0.193062 0.228262 0.195167 0.224542 0.233246 0.227796 0.254935 0.236496 0.197849 0.190522 0.194773 0.192444 0.337497 0.224421 0.222016 0.210379 0.217401 0.216734 0.212322 0.217397 0.214222 0.00000 1.48064093e+00 -4.15390587e-01 3.26724308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7634 -1.0558 0.8305 3.9960 -123.6877 -136.7531 -140.5928 3.0929 -2.0889 -2.8706 9.9901 -3.0752 -6.9149 3.0929 -2.0889 -2.8706 -78.6310 -44.2412 7.7717 -14.5194 -12.3146 10.8017 -18.7116 5.2397 22.8291 0.6028 -10098.3095 -4332.8045 -428.9343 95.0776 3.7660 159.5300 -14.7672 23.0070 2.7020 -2447.5375 -1927.0149 -778.4972 -69.1973 -38.9209 5.2110 0 -945.1319476 7.048E-9 3.073E-5 7.427424,-2.2863301,-5.1410939,2.2994599,-1.5530493,-2.1342236 C01 [X(C21H27N1O1)] 1.4806409 -0.4153906 0.3267243 @ -0.000012873 0.000012939 0.000086612 0.000050712 0.000005395 0.000104883 0.000017049 0.000072790 0.000017125 -0.000032661 -0.000110971 -0.000121323 -0.000010670 -0.000056884 0.000021127 -0.000062873 -0.000102406 -0.000009350 0.000016880 0.000106154 -0.000015401 -0.000007383 -0.000053589 0.000035275 0.000031174 0.000041769 -0.000035631 0.000017697 0.000000711 -0.000062190 -0.000034257 0.000036205 -0.000010037 0.000039376 0.000001924 -0.000020968 0.000020633 -0.000006338 0.000017187 -0.000043653 0.000017336 -0.000016264 0.000081512 0.000032319 -0.000005579 0.000017072 -0.000015700 -0.000005248 0.000059003 -0.000010777 -0.000002481 -0.000014482 0.000012494 0.000039422 -0.000009622 -0.000008023 -0.000027321 -0.000002097 -0.000025078 0.000019361 -0.000045451 0.000018885 -0.000017260 -0.000003283 -0.000046553 -0.000022474 -0.000017217 0.000046334 0.000026289 0.000003307 0.000044474 0.000028955 -0.000027735 -0.000016354 0.000019115 0.000024961 -0.000002446 -0.000016354 -0.000021413 0.000011937 0.000003664 0.000003064 -0.000004627 -0.000000241 -0.000015036 -0.000010490 -0.000002812 -0.000006808 -0.000002198 0.000012431 -0.000009700 -0.000010493 0.000005278 -0.000001806 -0.000001543 -0.000011843 -0.000014889 -0.000003219 -0.000003348 -0.000014592 -0.000004384 0.000004612 0.000012513 0.000010735 0.000007221 0.000000325 0.000008847 -0.000005322 0.000007161 -0.000005088 0.000005571 -0.000004150 0.000002105 -0.000004673 0.000006034 -0.000000991 -0.000001211 -0.000005293 0.000001248 0.000004242 0.000002996 0.000006932 0.000001050 0.000018041 0.000011175 -0.000040729 -0.000011396 -0.000004785 -0.000001406 -0.000008877 0.000000531 0.000000055 0.000007756 -0.000000035 0.000010500 0.000001901 0.000013450 -0.000001692 -0.000013795 0.000010732 0.000007194 0.000010463 0.000001042 -0.000010623 0.000009096 -0.000010920 0.000001448 -0.000006716 -0.000014573 -0.000006836 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224128 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23338.inp" -scrdir="/scratch/" chk=000224128-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 000224128 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000124 0.000036 0.059826 0.014908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.550527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.6840363684 284 660 284 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540246 0.000000 2.534533 3.736943 0.000000 1.479247 5.099566 1.532631 0.000000 3.569724 4.270733 1.425236 2.424506 0.000000 4.553459 1.401336 2.450663 3.916104 2.869465 0.000000 2.534986 6.116200 2.389314 1.531373 2.358391 4.786088 0.000000 3.573501 5.721021 2.359495 2.427262 1.476363 4.322028 1.429322 0.000000 5.586314 1.475545 4.314693 5.401234 5.204508 2.511011 6.664952 6.561078 0.000000 6.907021 1.475006 4.961854 6.413573 5.192643 2.512520 7.275020 6.667177 2.512060 0.000000 3.196959 2.472449 1.396669 2.629978 2.471244 1.437762 3.760706 3.694818 2.918863 3.832935 0.000000 5.465837 2.540791 4.788627 5.680474 5.786744 3.359162 6.997561 7.042548 1.549994 3.421896 3.477568 0.000000 7.861696 2.539513 5.691618 7.146583 5.780848 3.361141 7.925301 7.225122 3.413254 1.550330 4.668982 4.647734 0.000000 4.798434 3.766882 2.439658 3.751346 1.410380 2.487574 3.747862 2.642130 4.997555 4.332071 2.848954 5.725784 4.808451 0.000000 5.184337 2.472965 2.796902 4.316698 2.440391 1.436838 4.741826 3.873995 3.831893 2.923729 2.459716 4.670187 3.487714 1.409662 0.000000 3.223829 7.504967 3.770411 2.645320 3.693976 6.185356 1.402497 2.467313 7.990653 8.675591 5.114770 8.245588 9.317894 5.037438 6.114271 0.000000 4.816345 6.872787 3.746935 3.763343 2.634301 5.477535 2.460291 1.412278 7.836923 7.655702 5.035209 8.343558 8.116489 3.365310 4.751766 2.861319 0.000000 6.107088 3.901199 5.871619 6.507038 7.029383 4.729879 7.943941 8.193768 2.570794 4.738767 4.607703 1.545248 5.770447 7.118001 6.108183 9.096556 9.551066 0.000000 9.276613 3.900828 7.079633 8.572208 7.012756 4.731312 9.256498 8.434119 4.734851 2.571805 6.107854 5.778540 1.545453 5.877970 4.615572 10.644158 9.192476 6.864235 0.000000 4.556909 8.414281 4.757608 3.901155 4.281296 7.038295 2.429630 2.827296 9.067285 9.454447 6.150157 9.380241 10.023957 5.444074 6.699925 1.420377 2.466023 10.336401 11.253343 0.000000 5.201835 8.136222 4.741879 4.325984 3.867498 6.735345 2.809171 2.435608 8.994295 9.001770 6.111155 9.417534 9.486054 4.756344 6.122389 2.459902 1.416915 10.531894 10.594806 1.416722 0.000000 6.527714 5.111951 6.740545 7.216155 7.904224 5.830496 8.620155 8.964374 3.952540 5.873780 5.607051 2.572045 7.062070 8.071534 7.148524 9.671943 10.301073 1.543909 8.045342 10.922176 11.198589 0.000000 10.338359 5.110550 8.039519 9.496522 7.899736 5.834818 10.118256 9.257623 5.861078 3.953147 7.148738 7.059736 2.571919 6.757434 5.624044 11.476255 9.931349 8.029981 1.543923 12.025987 11.318274 9.304974 0.000000 2.027850 5.403667 2.194055 1.105740 3.159918 4.336618 2.193259 3.162556 5.522518 6.773123 3.009778 5.930589 7.355991 4.414346 4.870457 3.023896 4.426144 6.573989 8.843355 4.325291 4.880238 7.382392 9.654501 0.000000 6.661957 2.099550 5.324555 6.432310 6.137089 3.357553 7.683345 7.525806 1.107743 2.552640 3.942265 2.177375 3.124276 5.792793 4.528072 9.016690 8.766902 2.793337 4.292631 10.076363 9.960137 4.232461 5.314331 6.476602 0.000000 5.104105 2.123228 3.964656 4.863446 5.015621 2.686228 6.210816 6.268816 1.107263 3.361696 2.642758 2.188487 3.995626 5.043364 4.065462 7.483888 7.598603 2.795954 5.438789 8.629042 8.671862 4.239303 6.392314 4.790812 1.768850 0.000000 7.456504 2.098796 5.759265 7.140876 6.125449 3.358040 8.106229 7.591474 2.555106 1.107639 4.527873 3.136157 2.177027 5.341265 3.945639 9.496237 8.623824 4.299914 2.796393 10.338535 9.947033 5.333194 4.230735 7.490296 2.318795 3.581088 0.000000 6.998337 2.123406 5.003711 6.498685 4.991977 2.689188 7.181808 6.427462 3.365432 1.107357 4.070699 4.011574 2.189906 3.970202 2.647682 8.564403 7.286470 5.450772 2.796144 9.223078 8.656898 6.414924 4.243617 7.014174 3.580980 4.212609 1.768993 0.000000 3.054691 2.742263 2.151584 2.876219 3.449054 2.212338 4.267090 4.506164 2.593045 4.210610 1.093395 2.930760 5.100182 3.941587 3.465947 5.511398 5.897504 3.793334 6.571228 6.695430 6.850141 4.782716 7.624233 3.032032 3.639997 2.097439 4.696434 4.629880 0.000000 6.233391 2.779310 5.438208 6.448288 6.259319 3.745172 7.658581 7.560980 2.180516 3.206445 4.161898 1.109148 4.559713 6.004047 4.861702 8.929062 8.783609 2.184386 5.449407 9.983891 9.914669 2.810162 6.836521 6.817885 2.522654 3.097944 2.661192 3.642782 3.820539 0.000000 4.511335 2.795191 4.104021 4.872323 5.152583 3.149839 6.167053 6.298192 2.184762 3.881246 2.949845 1.107191 5.203698 5.274443 4.426067 7.364724 7.604974 2.183850 6.398490 8.507228 8.606150 2.804697 7.715842 5.237353 3.092627 2.553371 3.811172 4.258271 2.387177 1.774926 0.000000 8.017638 2.778971 5.978982 7.333725 6.267205 3.748851 8.248407 7.695701 3.193426 2.179847 4.860276 4.550756 1.108934 5.469592 4.174245 9.626689 8.679724 5.430467 2.183923 10.430475 10.003688 6.826270 2.804537 7.390754 2.643764 3.623638 2.518528 3.098202 5.096448 4.609338 5.246681 0.000000 7.582529 2.791590 5.237710 6.692132 5.147012 3.150437 7.323529 6.531999 3.867450 2.185674 4.422428 5.199157 1.107446 4.124654 2.962842 8.690413 7.334841 6.385022 2.185187 9.307715 8.704063 7.711371 2.810183 6.884518 3.794807 4.234065 3.092859 2.558507 5.022120 5.252144 5.585586 1.774358 0.000000 5.693092 4.637901 3.445140 4.611635 2.187244 3.470080 4.299933 2.976027 5.959614 4.948854 3.945037 6.705944 5.268070 1.096250 2.166520 5.442119 3.224375 8.136974 6.128084 5.572911 4.635737 9.074863 6.899150 5.286185 6.682187 6.064277 5.978635 4.429041 5.037784 6.888135 6.280566 6.037519 4.492898 0.000000 6.259559 2.719297 3.889913 5.407376 3.419698 2.196432 5.764364 4.781456 4.187731 2.573041 3.456988 5.083288 2.924343 2.154925 1.093264 7.113164 5.479993 6.552037 3.787464 7.595607 6.886948 7.609443 4.793399 5.943843 4.672960 4.604645 3.619172 2.077743 4.385488 5.080831 5.012200 3.815783 2.392841 2.461805 0.000000 3.128429 8.004597 4.311153 2.926593 4.530360 6.760343 2.174112 3.461127 8.309208 9.268493 5.546050 8.462366 9.955716 5.921241 6.880748 1.095757 3.957061 9.150857 11.339710 2.192888 3.456451 9.641306 12.191966 3.076025 9.341169 7.721265 10.023892 9.239351 5.742040 9.216709 7.557181 10.177646 9.387694 6.425553 7.922105 0.000000 5.701389 6.945925 4.288041 4.615573 2.960942 5.594826 3.461531 2.188891 8.062116 7.532379 5.430544 8.646217 7.897174 3.217619 4.620574 3.957264 1.095986 9.950396 8.831659 3.456467 2.183684 10.745864 9.512876 5.290754 8.926970 7.931203 8.534902 7.058875 6.397514 8.983028 7.981950 8.556978 7.068785 2.725860 5.157860 5.053011 0.000000 5.650347 4.182383 5.602694 6.050170 6.874335 4.813495 7.548673 7.944051 2.796086 5.235286 4.422958 2.180163 6.131815 7.135811 6.245303 8.636115 9.338787 1.109499 7.367926 9.935364 10.239449 2.179672 8.427469 5.956170 3.119409 2.563182 4.977927 6.004800 3.458104 3.098052 2.539855 5.696036 6.610033 8.199708 6.816027 8.601955 9.827596 0.000000 7.102227 4.175391 6.644893 7.380790 7.741214 5.225700 8.811323 8.980566 2.797155 4.759997 5.311524 2.181967 5.600326 7.693640 6.564313 10.005333 10.323569 1.109806 6.564687 11.227525 11.363440 2.181540 7.635386 7.387111 2.561126 3.111161 4.166476 5.587652 4.569548 2.538487 3.098369 5.120516 6.335631 8.676682 6.869811 10.092620 10.659101 1.775590 0.000000 9.332261 4.185124 7.092436 8.619286 6.845170 4.815548 9.163473 8.224119 5.238492 2.802287 6.247353 6.152065 2.180810 5.595232 4.427892 10.533082 8.863448 7.381651 1.109608 11.037047 10.279394 8.459259 2.180791 9.011699 4.977936 5.998200 3.131821 2.569193 6.838361 5.728222 6.636638 3.098057 2.538740 5.692785 3.451113 11.296472 8.406498 7.937036 7.198120 0.000000 9.684942 4.172288 7.653157 9.123377 7.720368 5.223097 9.915610 9.173392 4.758065 2.792385 6.561067 5.608350 2.181396 6.646856 5.312544 11.315382 10.003064 6.567498 1.109685 11.996850 11.398950 7.654063 2.181488 9.401848 4.163605 5.580865 2.558485 3.100953 6.889270 5.137485 6.347514 2.540918 3.098834 6.974972 4.552245 11.958268 9.689898 7.188749 6.150181 1.775108 0.000000 0.992036 5.596916 2.723225 2.016946 3.528571 4.591518 2.695531 3.518749 5.773392 6.868200 3.395837 5.507914 7.940926 4.667558 5.095654 3.373440 4.662246 6.276518 9.274803 4.545064 5.074461 6.562864 10.422428 2.859209 6.877006 5.471057 7.393903 6.817977 3.403452 6.130945 4.471864 8.213725 7.693490 5.494586 6.127807 3.421150 5.486746 5.979960 7.304374 9.226414 9.659653 0.000000 5.314848 9.481936 5.796117 4.816619 5.375331 8.113832 3.425153 3.922907 10.089108 10.541776 7.180126 10.357104 11.113777 6.534586 7.795341 2.184797 3.453730 11.254979 12.346992 1.095685 2.179407 11.782893 13.105654 5.145349 11.105688 9.617808 11.415506 10.311089 7.663207 10.978855 9.457312 11.504934 10.391722 6.626662 8.687407 2.527823 4.353920 10.815513 12.170056 12.127786 13.092024 5.312856 0.000000 6.275727 9.046372 5.775684 5.421210 4.792099 7.649287 3.905400 3.429621 9.976027 9.820433 7.123729 10.419893 10.249165 5.508650 6.908918 3.448950 2.177499 11.573588 11.274401 2.176528 1.096282 12.235640 11.943669 5.958861 10.921919 9.688160 10.787217 9.407907 7.903489 10.870998 9.617257 10.817736 9.425481 5.200801 7.576015 4.357903 2.507905 11.307917 12.393821 10.891993 12.115271 6.103067 2.500398 0.000000 7.211005 5.282773 7.258061 7.869851 8.302009 6.109356 9.202289 9.420098 4.281036 5.800454 6.097948 2.841281 7.051943 8.320885 7.325886 10.295110 10.704954 2.198932 7.859023 11.481630 11.661209 1.106268 9.181869 8.144407 4.457662 4.808565 5.115426 6.242517 5.411258 2.627471 3.167983 6.908765 7.796121 9.261255 7.660135 10.339332 11.065811 3.107278 2.548034 8.205292 7.359575 7.123743 12.367811 12.664435 0.000000 7.215210 6.041590 7.601055 7.959878 8.828572 6.783611 9.407244 9.847667 4.768078 6.803992 6.485863 3.535424 7.891482 9.056227 8.140689 10.400731 11.208518 2.202784 8.865135 11.698062 12.056975 1.105365 10.051388 8.018180 4.918172 4.919761 6.226507 7.418122 5.578709 3.826464 3.820462 7.542265 8.561324 10.080442 8.614477 10.281321 11.699604 2.524253 2.528208 9.356072 8.427030 7.330241 12.521229 13.111665 1.787140 0.000000 5.774011 5.283092 6.307157 6.626130 7.490242 5.753246 7.989911 8.426977 4.275656 6.193556 5.332109 2.835629 7.478297 7.799493 7.034247 8.958258 9.748189 2.196863 8.540252 10.209955 10.557846 1.105933 9.849162 6.861093 4.797938 4.467122 5.794588 6.615449 4.501788 3.170383 2.616289 7.343109 8.016614 8.807827 7.606082 8.877862 10.257429 2.544806 3.107199 8.859188 8.247568 5.745859 11.025736 11.592974 1.785713 1.786707 0.000000 10.507712 5.278647 8.294658 9.688630 8.308570 6.113238 10.422184 9.675595 5.780788 4.277433 7.324421 7.037458 2.840944 7.285481 6.116650 11.777414 10.440135 7.829033 2.198359 12.413901 11.799740 9.164572 1.106133 9.732681 5.088615 6.214871 4.447736 4.808552 7.671586 6.905758 7.788119 2.621299 3.175998 7.541672 5.421722 12.424179 10.107488 8.159040 7.326832 3.107634 2.546408 10.680447 13.486158 12.477272 9.105490 9.815958 9.786720 0.000000 11.324175 6.040930 9.021363 10.501164 8.817326 6.787348 11.080890 10.163475 6.794807 4.769305 8.141232 7.894443 3.535594 7.610023 6.500338 12.436757 10.770016 8.855980 2.203101 12.936565 12.167719 10.060104 1.105366 10.702848 6.211819 7.398960 4.918811 4.923371 8.631069 7.558324 8.571257 3.822532 3.824723 7.660270 5.587013 13.181552 10.282016 9.330059 8.413420 2.525039 2.529422 11.358660 14.016438 12.745626 9.842936 10.803205 10.636682 1.787011 0.000000 10.174575 5.283010 7.770092 9.205255 7.490751 5.760418 9.697933 8.768691 6.178512 4.279741 7.036096 7.475409 2.835172 6.328856 5.355716 11.016261 9.341156 8.522230 2.197649 11.476630 10.709306 9.846290 1.106088 9.346107 5.772122 6.587323 4.799502 4.479158 7.618509 7.354482 8.021560 3.160996 2.621679 6.361966 4.526260 11.777347 8.871563 8.823136 8.226398 2.548354 3.107752 10.281460 12.539806 11.280193 9.801950 10.624097 10.305515 1.785043 1.787078 0.000000 C21H27NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,12,13,21,20,17,16,15,14,9,10,11,6,8,5,7,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ONC3CC3C3C3C3CCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s4;s5s7;s2;s2;s3s6;s9;s10;s5;s6s14;s7;s8;s12;s13;s16;s17s20;s18;s19;s4;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s1;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3247232 0.1276595 0.0945793 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= 18528 NPrTT= 93229 LenC2= 15317 LenP2D= 46756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.698733654955 -944.834652822734 -0.135919167780 -945.096927702617 -0.262274879882 -945.108873584910 -0.011945882293 -945.129488448388 -0.020614863478 -945.131545165582 -0.002056717195 -945.131717300581 -0.000172134999 -945.131737069119 -0.000019768537 -945.131741521260 -0.000004452142 -945.131945666170 -0.000204144910 -945.131955680480 -0.000010014309 -945.131953783012 0.000001897468 -945.131956041845 -0.000002258833 -945.131956050517 -0.000000008672 -945.131956051015 -0.000000000498 -945.131956051133 -0.000000000118 -945.131956051102 0.000000000031 -945.131956051 17 9.401259309803e+02 -5.827397439216e+03 2.126455515816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652396 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 1.05D+03 2.04D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.04D+02 2.87D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 7.53D-01 6.43D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.63D-04 9.46D-04. 81 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.51D-08 1.82D-05. 9 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.48D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.82D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.735 -9.828 243.730 1.500 22.575 148.587 698.638 -22.993 438.853 6.871 78.644 261.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7670.900S Sat Dec 2 18:04:11 2017 -18.75465 -14.01682 -9.95020 -9.94410 -9.93319 -9.93208 -9.90546 -9.90003 -9.89991 -9.89991 -9.89909 -9.89858 -9.89804 -9.89725 -9.89686 -9.89664 -9.89594 -9.89518 -9.89508 -9.89414 -9.89389 -9.88638 -9.88387 -0.91976 -0.86532 -0.79384 -0.75715 -0.72759 -0.72142 -0.70717 -0.68362 -0.67074 -0.66138 -0.65443 -0.62236 -0.60924 -0.58346 -0.57830 -0.54821 -0.52777 -0.52431 -0.52075 -0.51617 -0.50157 -0.47344 -0.45749 -0.44133 -0.42960 -0.42106 -0.41812 -0.40278 -0.40057 -0.39823 -0.38873 -0.38546 -0.38027 -0.37883 -0.37388 -0.36539 -0.36093 -0.35535 -0.34933 -0.34380 -0.33068 -0.32514 -0.32399 -0.31730 -0.31324 -0.30626 -0.30522 -0.30234 -0.29688 -0.29605 -0.29284 -0.28661 -0.28548 -0.28393 -0.26667 -0.25947 -0.22756 -0.21778 -0.21397 -0.20282 -0.15305 -0.05154 -0.04480 -0.02026 0.01461 0.06226 0.06612 0.07610 0.07737 0.08412 0.09071 0.09274 0.10326 0.10667 0.10828 0.11679 0.12085 0.13263 0.13517 0.13791 0.14042 0.14264 0.14359 0.14646 0.14864 0.15465 0.15542 0.15809 0.16495 0.16686 0.17219 0.17432 0.17776 0.17979 0.18205 0.18776 0.19298 0.19984 0.20246 0.20290 0.21336 0.21732 0.21974 0.22463 0.22957 0.23382 0.23964 0.24307 0.25021 0.25446 0.25977 0.26912 0.27194 0.27314 0.27678 0.28031 0.28279 0.28490 0.29103 0.30397 0.30589 0.31151 0.32138 0.32221 0.32617 0.33057 0.33680 0.33939 0.34526 0.34849 0.35096 0.35689 0.35806 0.36601 0.37106 0.37414 0.37758 0.38631 0.39049 0.39518 0.39768 0.40195 0.41014 0.41805 0.42055 0.42727 0.43073 0.43162 0.44100 0.44251 0.44899 0.45724 0.46390 0.46838 0.47625 0.48134 0.48564 0.48966 0.49157 0.51277 0.52133 0.53263 0.54091 0.54320 0.55929 0.56669 0.58087 0.59153 0.59900 0.60733 0.61541 0.63116 0.64080 0.65639 0.66817 0.68490 0.69515 0.71091 0.73202 0.73940 0.77078 0.79249 0.80470 0.81883 0.83827 0.84305 0.85555 0.86373 0.87425 0.87968 0.92012 0.93135 0.93543 0.94298 0.95585 0.96902 0.97282 0.98252 0.99181 1.00022 1.01028 1.01528 1.02339 1.02920 1.04115 1.04464 1.05332 1.07222 1.07956 1.08066 1.09191 1.10924 1.11449 1.12838 1.13598 1.13868 1.14882 1.15604 1.17215 1.17891 1.18860 1.19336 1.21326 1.22144 1.22997 1.23796 1.24503 1.29580 1.31622 1.36937 1.40407 1.41840 1.44400 1.47888 1.49008 1.54830 1.59548 1.66381 22.28636 22.46485 22.49430 22.50577 22.54729 22.57616 22.58938 22.59781 22.61181 22.63414 22.63713 22.64648 22.66255 22.66668 22.67670 22.68579 22.71775 22.74951 22.77797 22.80924 22.84081 31.57474 41.50043 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438393 -0.142367 0.223493 -0.343026 0.184408 0.456024 0.188736 0.189662 -0.446430 -0.447035 -0.584230 -0.351907 -0.353917 -0.428556 -0.386168 -0.406083 -0.404883 -0.334105 -0.334837 -0.242917 -0.230934 -0.695159 -0.694356 0.245926 0.217032 0.222508 0.216939 0.218344 0.260796 0.193051 0.228253 0.195175 0.224548 0.233253 0.227796 0.254936 0.236490 0.197847 0.190520 0.194772 0.192439 0.337499 0.224419 0.222014 0.210377 0.217400 0.216729 0.212313 0.217388 0.214216 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 O N C C C C C C C C C C C C C C C C C C C C C -0.100894 -0.142367 0.223493 -0.097100 0.184408 0.456024 0.188736 0.189662 -0.006891 -0.011752 -0.323434 0.069397 0.065806 -0.195303 -0.158372 -0.151147 -0.168393 0.054261 0.052374 -0.018497 -0.008920 -0.050653 -0.050438 0.00000 -1.49295947e+00 -3.66552023e-01 -3.28600578e-01 3.99735208e+02 -9.82796786e+00 2.43729659e+02 1.50026841e+00 2.25749483e+01 1.48586997e+02 -2.8446 -0.0002 0.0003 0.0007 3.2789 10.5793 24.8853 29.8317 34.6129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5739 29.5259 34.3707 38.1343 64.5589 76.4098 77.8806 107.6063 117.3473 119.8338 137.6099 149.6235 159.2122 165.1649 202.3452 222.2150 229.0418 236.1143 243.8344 289.6099 304.8797 343.2976 349.5052 356.0998 380.5005 396.6015 423.5989 436.9570 455.3927 475.9918 521.6782 538.8826 568.6847 577.2105 597.5470 614.0818 661.0941 699.8638 719.3247 734.5076 737.7406 743.6296 761.6649 779.1197 790.2170 796.4406 805.8752 819.4098 861.5793 877.7164 883.5983 899.9730 901.4073 925.1475 925.8916 937.8300 946.6633 962.7839 975.9941 981.5850 998.5888 1003.1604 1020.7572 1029.9276 1069.1863 1072.6950 1095.1941 1103.3496 1110.5782 1111.9140 1121.5209 1151.2284 1165.9067 1178.4035 1186.8033 1195.5745 1197.6927 1200.7052 1223.3240 1233.9721 1243.9009 1268.3656 1268.6393 1281.1587 1286.3221 1291.6325 1292.6529 1298.8226 1306.4729 1343.3286 1347.2830 1353.9563 1360.2868 1362.4919 1366.1260 1388.7463 1391.3110 1393.5368 1395.7076 1445.4878 1458.0633 1464.5520 1469.4356 1470.8129 1474.8486 1476.3176 1476.8913 1478.2542 1483.6553 1487.3865 1492.0317 1494.4356 1511.2797 1580.3144 1592.6013 1616.3878 1634.8811 2961.9478 2962.3823 2970.6707 2974.1791 2975.3560 2975.9202 2982.2250 2984.0217 3003.3445 3004.5566 3019.8980 3022.0908 3023.4314 3046.7347 3050.3841 3072.1213 3072.5643 3074.2976 3074.4910 3120.1870 3126.2683 3131.4627 3142.5957 3157.8824 3160.1112 3165.0870 3545.1751 4.2340 4.2720 4.1146 4.1548 2.9805 1.5263 1.8576 3.8115 2.9290 3.2956 2.9413 3.2729 4.1257 3.3215 3.8836 2.3636 1.1939 1.3716 2.6376 3.1533 3.7629 3.7706 1.8300 2.1665 3.5036 2.7922 3.0568 2.9855 3.2425 3.7212 5.1169 4.6639 4.1007 3.5320 4.5573 4.5578 4.4536 4.2898 4.7888 1.0753 1.0938 1.7074 3.6911 2.3243 1.1735 1.2255 1.6367 3.4523 1.6073 1.5358 3.0852 1.8302 1.7601 1.2246 1.3942 1.3610 1.4229 6.0277 2.7886 1.3176 4.2436 4.0727 2.5459 2.4126 2.5441 2.5403 2.0352 1.7345 2.2618 2.3150 2.1808 1.5921 1.1998 1.5125 2.0217 1.9256 1.8179 1.2915 1.5428 1.5559 1.7665 1.2811 1.2923 1.3521 1.1123 1.1011 1.1555 1.4874 1.7732 1.4003 1.4580 1.1833 1.4450 1.5039 5.0795 2.4499 1.2581 1.3209 2.1935 2.5795 2.9076 1.5789 1.1075 1.1426 1.2036 1.0513 1.2279 1.0499 1.1264 1.1193 1.1063 1.8646 1.6604 7.2176 6.6308 7.2486 7.3493 1.0590 1.0591 1.0592 1.0544 1.0370 1.0419 1.0616 1.0608 1.0980 1.0972 1.1018 1.0835 1.1013 1.1049 1.1046 1.1006 1.1004 1.0996 1.0997 1.0851 1.0889 1.0891 1.0949 1.0903 1.1001 1.0931 1.0661 0.0015 0.0022 0.0029 0.0036 0.0073 0.0053 0.0066 0.0260 0.0238 0.0279 0.0328 0.0432 0.0616 0.0534 0.0937 0.0688 0.0369 0.0451 0.0924 0.1558 0.2061 0.2618 0.1317 0.1619 0.2989 0.2588 0.3232 0.3358 0.3962 0.4967 0.8205 0.7980 0.7814 0.6933 0.9587 1.0126 1.1468 1.2380 1.4599 0.3418 0.3507 0.5563 1.2616 0.8313 0.4317 0.4580 0.6263 1.3657 0.7030 0.6971 1.4192 0.8734 0.8426 0.6176 0.7042 0.7053 0.7513 3.2920 1.5651 0.7480 2.4932 2.4148 1.5629 1.5078 1.7135 1.7222 1.4383 1.2441 1.6437 1.6864 1.6161 1.2432 0.9609 1.2375 1.6777 1.6217 1.5365 1.0970 1.3603 1.3959 1.6104 1.2143 1.2254 1.3076 1.0843 1.0823 1.1376 1.4784 1.7832 1.4888 1.5593 1.2780 1.5753 1.6449 5.5854 2.7839 1.4349 1.5113 2.5175 3.1755 3.6420 1.9953 1.4089 1.4564 1.5425 1.3499 1.5780 1.3518 1.4609 1.4589 1.4510 2.4536 2.2343 10.6201 9.9091 11.1582 11.5736 5.4742 5.4760 5.5075 5.4952 5.4090 5.4364 5.5626 5.5652 5.8355 5.8357 5.9202 5.8304 5.9313 6.0429 6.0559 6.1199 6.1208 6.1229 6.1246 6.2239 6.2705 6.2925 6.3708 6.4062 6.4729 6.4518 7.8944 0.2139 0.2299 0.0579 0.3931 0.2256 0.0541 0.1505 0.0648 0.1750 0.2072 0.1486 0.4674 0.5417 0.9548 0.6934 0.8799 0.1297 0.1336 0.4876 2.7927 3.7219 0.4670 60.0690 49.3252 1.1702 0.7057 16.5188 2.4031 4.1563 3.3107 2.5390 1.8091 1.0509 9.2326 10.7527 6.5875 5.0952 1.2447 2.2394 6.5359 9.1770 62.7758 36.5075 28.4969 0.1604 0.9962 23.5486 18.9752 19.2286 2.1355 32.2840 5.3811 8.1070 4.2807 8.6515 0.8873 2.2620 60.3119 1.4426 0.0188 0.4183 5.7869 0.3917 21.4338 0.4281 0.3745 14.5931 27.3858 23.2487 13.9283 34.3628 3.2457 3.3502 2.0311 11.2269 31.6883 7.7638 20.1520 48.8185 7.8308 3.7079 0.8878 2.4810 44.0662 1.6194 1.3549 10.9702 29.5520 9.9196 4.4550 7.0648 33.7931 18.4491 122.4056 3.8881 27.9223 9.6676 11.7693 9.9304 32.3043 45.3037 88.4048 4.7028 13.2897 10.8851 20.4216 31.0813 6.3620 11.2063 2.6621 38.8272 47.7562 136.2005 24.1235 0.2305 143.6832 249.3666 24.9386 21.4808 3.7806 0.2981 56.3339 20.9390 132.2474 57.1509 8.4928 9.0320 2.3445 11.7750 0.9976 21.1220 72.4715 72.8988 65.8300 54.5369 76.9839 6.2267 11.4428 2.1285 30.6049 16.3783 45.2958 27.5176 6.7038 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.20 -0.04 0.01 0.02 -0.04 -0.01 0.04 -0.04 -0.04 0.10 -0.04 0.01 -0.03 -0.04 0.01 0.01 -0.04 -0.02 0.04 -0.04 0.02 -0.04 -0.03 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