Gaussian 09 GINC-KIMIK2063 CBGUSER 000067385 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 403.1059699999998 0 1 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48IOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27066.inp" -scrdir="/scratch/" chk=000067385.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067385 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 48 127 16 16 16 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 1 126.9004000 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 13 12 21 10 41 23 48 6 9 10 15 7 11 24 8 14 25 12 16 26 12 27 28 13 29 13 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 22 42 23 43 44 45 46 23 47 2.1481 1.4253 1.4198 1.4174 0.9714 1.36 0.9726 1.5417 1.5405 1.5456 1.551 1.5304 1.5278 1.1032 1.5607 1.5299 1.097 1.5563 1.5278 1.1017 1.5471 1.0994 1.094 1.552 1.0964 1.5489 1.0965 1.0944 1.0973 1.0964 1.525 1.0955 1.0977 1.091 1.095 1.0953 1.4115 1.4066 1.5083 1.0975 1.0968 1.4061 1.3964 1.086 1.3918 1.0883 1.0949 1.0914 1.0944 1.3888 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 10 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 5 5 5 12 12 27 3 3 3 5 5 13 6 6 6 13 13 30 2 2 2 8 8 9 1 1 1 10 10 11 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 22 18 18 23 2 2 2 44 44 45 19 19 23 4 4 20 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 41 48 9 10 15 10 15 15 7 11 24 11 24 24 8 14 25 14 25 25 12 16 26 16 26 26 12 27 28 27 28 28 5 13 29 13 29 29 13 30 31 30 31 31 8 9 32 9 32 32 10 11 33 11 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 111.389 109.0215 108.9563 108.3516 99.0569 114.8493 114.3973 110.1667 109.7388 112.3252 103.5117 108.4992 119.7443 106.5151 105.7031 108.0048 112.4269 109.8886 109.3018 109.7737 107.4313 111.271 111.9223 106.9346 115.5381 105.9983 104.3834 113.197 108.2302 110.1272 106.6279 113.2888 104.8383 112.4156 111.4814 107.2362 103.8488 109.9941 111.9336 103.7616 110.4031 111.7083 109.8712 114.0717 107.044 109.5355 110.1845 108.2174 113.078 108.6427 107.0326 110.6673 111.4621 107.4826 105.9049 111.7092 109.6617 109.7605 111.1769 110.1154 108.7269 110.0102 107.0031 113.2958 112.3745 110.894 105.788 107.5854 106.4935 120.7594 120.9376 118.1661 113.665 109.2209 108.5159 107.9692 109.828 107.4634 122.2613 119.8898 117.8149 121.3187 121.1192 117.5613 120.8443 119.4073 119.7479 112.0804 112.1016 107.35 110.7852 107.55 106.654 120.075 119.557 120.3676 120.163 120.1915 119.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 21 21 21 12 12 12 41 41 41 48 48 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 16 16 16 26 26 26 7 7 12 12 26 26 5 5 5 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 42 42 18 18 43 43 19 19 47 47 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 12 12 12 21 21 21 10 10 10 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 8 9 32 44 45 46 5 13 29 20 22 7 11 24 7 11 24 7 11 24 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 36 37 38 36 37 38 36 37 38 8 14 25 8 14 25 8 14 25 13 30 31 13 30 31 13 30 31 12 16 26 12 16 26 12 16 26 17 34 35 17 34 35 17 34 35 2 9 32 2 9 32 2 9 32 18 19 18 19 18 19 2 8 32 2 8 32 2 8 32 1 11 33 1 11 33 1 11 33 1 10 33 1 10 33 1 10 33 18 39 40 18 39 40 18 39 40 17 20 17 20 22 42 22 42 16 20 16 20 16 20 23 43 23 43 23 47 23 47 4 22 4 22 4 20 4 20 -174.9941 60.0057 -56.7085 43.4159 -81.8982 161.2979 73.056 -43.085 -165.931 0.2716 179.8829 -61.2666 168.1711 56.2134 179.1582 48.5959 -63.3618 62.3689 -68.1935 179.8489 53.0596 -64.9047 -178.9759 162.4843 44.5199 -69.5513 -73.3459 168.6898 54.6186 -162.9326 -42.2901 77.6497 82.0823 -157.2752 -37.3354 -42.3154 78.3271 -161.7331 -56.6464 63.1946 -177.7421 66.018 -174.141 -55.0777 -167.1629 -47.3219 71.7414 62.9816 -176.3451 -56.7455 -175.313 -54.6398 64.9599 -55.6723 65.001 -175.3993 -35.8466 81.8297 -159.1788 -161.8099 -44.1336 74.8579 78.1406 -164.1831 -45.1916 -55.9114 173.1415 59.4101 -178.5182 50.5348 -63.1966 63.8881 -67.059 179.2096 175.1996 54.8664 -63.5491 -64.8764 174.7904 56.3748 54.1803 -66.1529 175.4315 -72.8156 50.4931 169.1637 56.2367 179.5454 -61.784 171.2854 -65.4059 53.2647 -20.4008 163.9301 -149.1335 35.1974 94.8988 -80.7703 73.352 -49.5974 -169.1976 -167.7543 69.2962 -50.304 -52.9498 -175.8993 64.5006 -96.4761 142.5863 23.2446 142.2538 21.3162 -98.0255 23.6395 -97.2981 143.3602 -111.6921 8.7296 129.4098 130.2627 -109.3157 11.3645 10.0768 130.4984 -108.8214 47.3741 -73.2568 169.8759 169.1834 48.5525 -68.3148 -73.9404 165.4287 48.5614 3.406 -178.7619 179.1925 -2.9754 178.2867 -1.3557 2.508 -177.1343 -16.9295 165.1955 104.4028 -73.4721 -138.7052 43.4199 1.7372 -178.5317 179.6645 -0.6043 -0.7367 179.4836 178.9179 -0.8618 179.6982 0.0848 -0.032 -179.6454 179.7944 -0.5923 -0.4277 179.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17578 NPrTT= 87696 LenC2= 15871 LenP2D= 50636. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 3.59D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00258 0.00279 0.00441 0.00583 0.00708 0.00738 0.00993 0.01049 0.01202 0.01407 0.01542 0.01681 0.01792 0.02067 0.02080 0.02102 0.02183 0.02191 0.02216 0.02220 0.02431 0.02555 0.03170 0.03545 0.03666 0.03892 0.03995 0.04220 0.04379 0.04500 0.04633 0.04765 0.04955 0.05075 0.05114 0.05235 0.05323 0.05388 0.05427 0.05539 0.05566 0.05709 0.05867 0.05982 0.06120 0.06199 0.06769 0.07086 0.07462 0.07565 0.07891 0.08263 0.08402 0.08727 0.09398 0.09494 0.09840 0.10606 0.11018 0.11527 0.11797 0.13079 0.13567 0.14701 0.15566 0.15666 0.15801 0.15925 0.15986 0.16000 0.16003 0.16011 0.16063 0.16160 0.16163 0.16255 0.16531 0.16888 0.18729 0.19155 0.20106 0.21482 0.22294 0.22410 0.23376 0.24294 0.24700 0.24828 0.25845 0.26123 0.26722 0.27592 0.27943 0.27958 0.28081 0.28309 0.28712 0.28995 0.29252 0.29921 0.30954 0.31470 0.33321 0.33527 0.33720 0.33905 0.33950 0.33953 0.34016 0.34040 0.34071 0.34097 0.34138 0.34174 0.34226 0.34236 0.34317 0.34361 0.34448 0.34610 0.34962 0.34992 0.35158 0.35294 0.37424 0.39662 0.41174 0.41874 0.42403 0.42781 0.44235 0.45664 0.46602 0.47711 0.50962 0.52853 0.53155 RFO step: Lambda=-1.53624283D-08. 1 2 0.00063903 0.00000062 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 4.23446 2.78913 2.75921 2.75664 1.87337 2.66275 1.86948 2.94876 2.92119 2.96320 2.93383 2.90713 2.92555 2.10893 2.94878 2.91369 2.09667 2.93755 2.90266 2.10837 2.94425 2.09800 2.09178 2.96174 2.08461 2.94581 2.09308 2.07970 2.10549 2.08452 2.91349 2.09139 2.09712 2.07935 2.09130 2.09238 2.69043 2.68328 2.88564 2.09852 2.09220 2.67863 2.65691 2.07003 2.66510 2.07820 2.09942 2.09766 2.08174 2.66829 2.06690 1.98460 1.90443 1.93138 1.89536 1.73439 1.98735 1.99814 1.93280 1.90975 1.96792 1.81542 1.84816 2.10503 1.85825 1.85160 1.87602 1.98491 1.91547 1.90976 1.89463 1.88149 1.95087 1.96683 1.84448 1.99179 1.82641 1.86929 1.97359 1.90669 1.93457 1.87200 1.91572 1.85651 2.02916 1.98771 1.80612 1.80249 1.90757 1.93253 1.79904 1.94335 1.96954 1.91374 1.96540 1.87326 1.86873 1.97392 1.88645 1.96154 1.90495 1.86642 1.94537 1.96650 1.76345 1.87206 1.94302 1.97435 1.91912 1.92767 1.91185 1.91197 1.92318 1.86953 1.93556 1.96665 1.91407 1.89731 1.86122 1.88538 2.11309 2.10961 2.05911 1.97073 1.89606 1.92807 1.89768 1.91384 1.85339 2.12649 2.09092 2.06569 2.13738 2.08862 2.05717 2.11116 2.07752 2.09450 1.93952 1.96139 1.85144 1.89927 1.90649 1.90457 2.07513 2.12552 2.08254 2.14794 2.04258 2.09265 -2.77581 1.33722 -0.72567 0.97603 -1.15704 3.04624 1.11665 -0.97609 -3.07535 0.01106 -3.13608 -1.04318 2.92988 0.98217 -3.13613 0.83693 -1.11078 1.11895 -1.19118 -3.13889 0.91397 -1.16928 3.07372 2.83386 0.75061 -1.28958 -1.28035 2.91959 0.87940 -2.90720 -0.71723 1.34043 1.36034 -2.73288 -0.67522 -0.82085 1.36912 -2.85640 -1.13194 0.99945 3.10020 1.00981 3.14120 -1.04123 -3.05478 -0.92340 1.17736 1.08108 -3.08529 -0.97628 -3.04501 -0.92819 1.18082 -0.93823 1.17859 -2.99559 -0.61823 1.43216 -2.74309 -2.84617 -0.79579 1.31215 1.32698 -2.90582 -0.79788 -0.99795 3.01468 0.97885 3.12197 0.85141 -1.18442 1.07287 -1.19769 3.04966 3.05479 0.94264 -1.11249 -1.13051 3.04053 0.98539 0.92683 -1.18531 3.04274 -1.25803 0.91966 2.98718 0.99952 -3.10597 -1.03845 3.03714 -1.06835 0.99917 -0.33110 2.86789 -2.58063 0.61836 1.68991 -1.39429 1.23607 -0.88254 -2.97261 -2.94399 1.22059 -0.86948 -0.93400 -3.05261 1.14051 -1.54813 2.57486 0.40636 2.51862 0.35843 -1.81007 0.47851 -1.68169 2.43300 -1.99271 0.15449 2.30380 2.21933 -1.91665 0.23265 0.13494 2.28215 -1.85174 0.85477 -1.25174 3.00505 2.97632 0.86981 -1.15659 -1.25432 2.92235 0.89595 0.06536 -3.08990 -3.13201 -0.00409 3.09148 -0.05389 0.00555 -3.13982 -0.32824 2.82683 1.77734 -1.35077 -2.48639 0.66868 -0.00121 3.13704 3.12719 -0.01775 -0.00157 3.13972 -3.13945 0.00184 3.14119 0.00530 0.00298 -3.13291 -3.14012 -0.00390 0.00176 3.13799 -0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00008 0.00005 -0.00006 0.00005 -0.00022 0.00002 0.00012 0.00004 0.00000 0.00004 0.00002 0.00003 0.00002 0.00000 -0.00012 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00014 -0.00003 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00149 0.00145 0.00157 0.00126 0.00114 0.00121 0.00089 0.00089 0.00079 -0.00008 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00020 -0.00033 -0.00029 -0.00025 -0.00038 -0.00034 -0.00025 -0.00038 -0.00035 -0.00029 -0.00023 -0.00024 -0.00030 -0.00025 -0.00025 -0.00029 -0.00024 -0.00025 -0.00021 -0.00019 -0.00020 -0.00015 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 0.00012 0.00012 0.00014 0.00012 0.00012 0.00014 0.00009 0.00009 0.00011 0.00019 0.00031 0.00018 0.00019 0.00031 0.00018 0.00023 0.00035 0.00022 -0.00009 -0.00012 -0.00004 -0.00012 -0.00015 -0.00007 -0.00011 -0.00015 -0.00006 0.00004 0.00007 0.00005 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00018 0.00001 0.00011 0.00021 0.00004 0.00015 0.00021 0.00005 0.00015 0.00014 0.00030 0.00015 0.00031 0.00006 0.00022 0.00014 0.00015 0.00004 0.00022 0.00023 0.00011 0.00021 0.00022 0.00011 0.00044 0.00037 0.00051 0.00043 0.00036 0.00050 0.00053 0.00046 0.00060 -0.00042 -0.00034 -0.00040 -0.00051 -0.00043 -0.00049 -0.00053 -0.00045 -0.00051 0.00019 0.00023 0.00020 0.00018 0.00022 0.00019 0.00017 0.00021 0.00018 0.00004 0.00005 -0.00011 -0.00011 -0.00003 0.00005 0.00012 0.00020 -0.00021 -0.00021 -0.00024 -0.00025 -0.00021 -0.00022 0.00003 0.00002 0.00004 0.00002 -0.00005 -0.00002 -0.00013 -0.00010 -0.00002 0.00004 -0.00001 0.00005 0.00002 -0.00003 -0.00001 -0.00006 4.23448 2.78927 2.75926 2.75662 1.87334 2.66274 1.86947 2.94877 2.92119 2.96327 2.93383 2.90714 2.92559 2.10890 2.94879 2.91368 2.09666 2.93750 2.90271 2.10836 2.94424 2.09801 2.09177 2.96157 2.08461 2.94581 2.09307 2.07971 2.10544 2.08452 2.91349 2.09138 2.09711 2.07934 2.09130 2.09236 2.69041 2.68331 2.88563 2.09851 2.09219 2.67866 2.65691 2.07002 2.66510 2.07819 2.09938 2.09764 2.08176 2.66828 2.06690 1.98455 1.90445 1.93140 1.89540 1.73433 1.98737 1.99816 1.93279 1.90974 1.96793 1.81542 1.84819 2.10503 1.85823 1.85160 1.87595 1.98496 1.91548 1.90977 1.89465 1.88147 1.95082 1.96686 1.84443 1.99183 1.82649 1.86923 1.97357 1.90670 1.93456 1.87211 1.91566 1.85648 2.02915 1.98778 1.80613 1.80245 1.90749 1.93258 1.79905 1.94338 1.96943 1.91382 1.96545 1.87320 1.86878 1.97370 1.88646 1.96166 1.90499 1.86643 1.94541 1.96653 1.76349 1.87208 1.94302 1.97423 1.91908 1.92768 1.91188 1.91196 1.92319 1.86953 1.93557 1.96667 1.91404 1.89731 1.86123 1.88537 2.11309 2.10961 2.05911 1.97072 1.89605 1.92807 1.89766 1.91386 1.85342 2.12648 2.09093 2.06570 2.13737 2.08864 2.05717 2.11115 2.07749 2.09454 1.93947 1.96136 1.85145 1.89940 1.90646 1.90452 2.07515 2.12550 2.08254 2.14793 2.04259 2.09264 -2.77432 1.33867 -0.72410 0.97729 -1.15590 3.04745 1.11754 -0.97520 -3.07456 0.01099 -3.13621 -1.04318 2.92988 0.98217 -3.13612 0.83694 -1.11078 1.11898 -1.19114 -3.13886 0.91378 -1.16961 3.07343 2.83362 0.75023 -1.28992 -1.28060 2.91920 0.87905 -2.90748 -0.71747 1.34019 1.36004 -2.73313 -0.67547 -0.82114 1.36888 -2.85665 -1.13214 0.99926 3.10001 1.00967 3.14107 -1.04137 -3.05492 -0.92352 1.17723 1.08120 -3.08517 -0.97614 -3.04489 -0.92807 1.18096 -0.93814 1.17867 -2.99548 -0.61804 1.43247 -2.74290 -2.84599 -0.79548 1.31233 1.32721 -2.90547 -0.79766 -0.99804 3.01455 0.97881 3.12185 0.85126 -1.18449 1.07275 -1.19784 3.04960 3.05483 0.94272 -1.11244 -1.13051 3.04056 0.98540 0.92685 -1.18527 3.04276 -1.25785 0.91967 2.98730 0.99973 -3.10593 -1.03830 3.03735 -1.06831 0.99932 -0.33096 2.86819 -2.58048 0.61867 1.68997 -1.39407 1.23621 -0.88239 -2.97257 -2.94377 1.22081 -0.86937 -0.93379 -3.05239 1.14061 -1.54769 2.57523 0.40686 2.51906 0.35879 -1.80958 0.47904 -1.68123 2.43359 -1.99313 0.15415 2.30339 2.21882 -1.91708 0.23217 0.13441 2.28170 -1.85224 0.85496 -1.25151 3.00525 2.97650 0.87003 -1.15640 -1.25416 2.92256 0.89613 0.06540 -3.08986 -3.13212 -0.00420 3.09145 -0.05384 0.00567 -3.13962 -0.32845 2.82662 1.77710 -1.35102 -2.48660 0.66847 -0.00117 3.13706 3.12723 -0.01772 -0.00163 3.13970 -3.13959 0.00174 3.14117 0.00534 0.00297 -3.13287 -3.14010 -0.00393 0.00175 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.006423 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.108232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 13 12 21 10 41 23 48 6 9 10 15 7 11 24 8 14 25 12 16 26 12 27 28 13 29 13 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 22 42 23 43 44 45 46 23 47 2.2408 1.4759 1.4601 1.4588 0.9913 1.4091 0.9893 1.5604 1.5458 1.5681 1.5525 1.5384 1.5481 1.116 1.5604 1.5419 1.1095 1.5545 1.536 1.1157 1.558 1.1102 1.1069 1.5673 1.1031 1.5589 1.1076 1.1005 1.1142 1.1031 1.5418 1.1067 1.1097 1.1003 1.1067 1.1072 1.4237 1.4199 1.527 1.1105 1.1071 1.4175 1.406 1.0954 1.4103 1.0997 1.111 1.11 1.1016 1.412 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 10 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 5 5 5 12 12 27 3 3 3 5 5 13 6 6 6 13 13 30 2 2 2 8 8 9 1 1 1 10 10 11 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 22 18 18 23 2 2 2 44 44 45 19 19 23 4 4 20 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 41 48 9 10 15 10 15 15 7 11 24 11 24 24 8 14 25 14 25 25 12 16 26 16 26 26 12 27 28 27 28 28 5 13 29 13 29 29 13 30 31 30 31 31 8 9 32 9 32 32 10 11 33 11 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 113.7093 109.1156 110.66 108.5963 99.3731 113.8665 114.4851 110.7415 109.4205 112.7536 104.016 105.8916 120.6096 106.4699 106.089 107.4879 113.7268 109.7486 109.4212 108.5545 107.8012 111.7766 112.6911 105.6807 114.1213 104.6454 107.1024 113.0781 109.2455 110.8428 107.2575 109.7624 106.3699 116.2621 113.8875 103.4828 103.2749 109.2956 110.726 103.0772 111.3457 112.8464 109.6492 112.6092 107.3296 107.0703 113.0974 108.0856 112.3881 109.1457 106.9381 111.4614 112.6723 101.0385 107.2609 111.3269 113.1218 109.9572 110.4474 109.5407 109.5478 110.1903 107.1161 110.8995 112.6808 109.668 108.7076 106.6402 108.024 121.0713 120.8718 117.9783 112.9148 108.6361 110.4704 108.7293 109.655 106.1916 121.8392 119.801 118.3554 122.4631 119.6692 117.8674 120.9607 119.0332 120.0059 111.126 112.3795 106.0794 108.82 109.2336 109.1237 118.896 121.7831 119.3209 123.0681 117.0313 119.8998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 21 21 21 12 12 12 41 41 41 48 48 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 16 16 16 26 26 26 7 7 12 12 26 26 5 5 5 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 42 42 18 18 43 43 19 19 47 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 12 12 12 21 21 21 10 10 10 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 8 9 32 44 45 46 5 13 29 20 22 7 11 24 7 11 24 7 11 24 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 36 37 38 36 37 38 36 37 38 8 14 25 8 14 25 8 14 25 13 30 31 13 30 31 13 30 31 12 16 26 12 16 26 12 16 26 17 34 35 17 34 35 17 34 35 2 9 32 2 9 32 2 9 32 18 19 18 19 18 19 2 8 32 2 8 32 2 8 32 1 11 33 1 11 33 1 11 33 1 10 33 1 10 33 1 10 33 18 39 40 18 39 40 18 39 40 17 20 17 20 22 42 22 42 16 20 16 20 16 20 23 43 23 43 23 47 23 47 4 22 4 22 4 20 4 -159.0422 76.6169 -41.5777 55.9222 -66.2935 174.5365 63.9792 -55.9257 -176.2045 0.6339 -179.6841 -59.7698 167.8696 56.2741 -179.6868 47.9526 -63.6429 64.111 -68.2496 -179.8451 52.3669 -66.9947 176.1112 162.3684 43.0068 -73.8873 -73.3584 167.2799 50.3858 -166.5701 -41.0944 76.801 77.9417 -156.5826 -38.6872 -47.031 78.4448 -163.6599 -64.8551 57.2642 177.6286 57.8581 179.9774 -59.6582 -175.026 -52.9067 67.4577 61.9411 -176.774 -55.9366 -174.4662 -53.1813 67.6561 -53.7567 67.5281 -171.6344 -35.4219 82.0567 -157.1672 -163.0738 -45.5952 75.1809 76.0302 -166.4912 -45.7151 -57.1784 172.7282 56.0838 178.8756 48.7821 -67.8622 61.4707 -68.6227 174.7329 175.0266 54.0094 -63.741 -64.7735 174.2094 56.4589 53.1037 -67.9134 174.3361 -72.0798 52.6928 171.153 57.2684 -177.959 -59.4988 174.0152 -61.2122 57.2481 -18.9706 164.3178 -147.8591 35.4293 96.8247 -79.887 70.8217 -50.5658 -170.3177 -168.678 69.9346 -49.8173 -53.5143 -174.9017 65.3463 -88.7014 147.5284 23.2825 144.3066 20.5364 -103.7095 27.4165 -96.3537 139.4004 -114.1738 8.8518 131.9979 127.1584 -109.816 13.3301 7.7316 130.7573 -106.0967 48.9749 -71.7192 172.1765 170.5307 49.8366 -66.2676 -71.8675 167.4384 51.3342 3.7449 -177.0383 -179.451 -0.2342 177.1288 -3.0876 0.318 -179.8984 -18.8068 161.9655 101.8341 -77.3936 -142.4597 38.3127 -0.0691 179.7392 179.1748 -1.0169 -0.0901 179.8928 -179.8774 0.1055 179.977 0.3037 0.1705 -179.5028 -179.9159 -0.2233 0.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 403.1059699999998 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3.194297 2.551445 3.744814 5.333036 6.065136 5.365400 2.821416 2.542623 5.640864 4.993428 0.000000 5.759101 4.983350 6.547242 6.433507 4.314396 2.860979 2.180250 2.733648 4.641412 5.115004 3.529828 4.195954 4.857696 1.109746 5.207166 3.149533 2.188508 2.915181 4.444813 4.112314 6.395313 5.316986 5.174483 2.680108 3.079143 2.522468 4.618607 5.737588 5.114652 3.986895 3.227791 4.812983 5.740271 1.783052 0.000000 6.196644 2.305694 4.012009 8.097349 2.199970 2.912769 2.893291 3.408206 2.788890 3.515076 3.572296 2.875277 3.990252 4.283567 1.100344 4.366371 4.873478 4.996479 5.192833 6.198152 3.141751 6.359333 6.792949 3.888869 2.223545 4.257387 3.845664 3.015415 4.350715 3.283414 4.580980 3.900159 4.164736 4.529792 5.060571 0.000000 4.978533 4.016047 3.127069 9.572859 2.227111 2.884140 3.545024 4.511079 3.531142 2.767896 2.728892 4.193247 2.757101 4.713036 1.106668 5.686594 5.648507 6.158537 6.698032 7.458115 4.798275 7.909515 8.240109 3.880502 3.088999 5.111333 4.369273 3.775193 3.833265 2.289377 3.792664 5.239138 2.573216 4.581843 5.425642 1.793490 0.000000 5.781398 3.372418 2.692758 9.636551 2.189386 3.554205 4.167462 4.542591 2.787127 2.842090 3.985819 3.626997 3.679598 5.618420 1.107238 5.741259 6.454712 6.561050 6.430743 7.808529 3.662491 7.697877 8.311321 4.331750 3.796622 5.129904 3.730717 2.510917 3.736156 3.889555 5.083094 4.462314 3.659600 5.794143 6.216819 1.770452 1.791361 0.000000 7.771052 4.607510 7.704818 5.309730 5.268372 4.229506 2.849782 3.576137 5.680600 6.510801 4.737062 4.767775 6.217687 2.168962 5.287110 3.167335 1.110487 2.157299 4.383587 2.937113 5.973241 4.829697 4.232520 4.807216 2.556275 4.272794 6.209828 6.548133 6.957785 4.427709 4.817197 5.537888 6.716183 2.432740 3.086796 4.613155 5.379763 6.296977 0.000000 7.934256 5.677472 8.484425 5.040659 6.057417 4.754699 3.490381 3.961422 6.344563 7.138715 5.282324 5.438270 6.793408 2.190134 6.465949 3.402178 1.107146 2.166759 4.552654 2.687097 7.070608 4.838445 4.066375 4.956627 3.734333 4.240261 6.591043 7.341355 7.349418 5.262515 5.037890 6.023217 7.468254 2.565023 2.481114 5.947278 6.602704 7.504799 1.773311 0.000000 4.280549 5.339696 0.991346 11.381767 2.799237 4.001732 5.225259 5.801129 3.747352 2.014413 3.842839 5.095613 2.697006 6.477613 2.634469 7.232508 7.665098 8.013024 8.049980 9.375282 5.705491 9.403610 9.999609 4.480713 5.182204 6.033630 4.190999 3.565746 2.863098 4.015167 4.800706 5.856471 2.415157 6.434060 6.853900 3.708346 2.590475 2.266982 7.641760 8.593057 0.000000 8.941420 3.046887 7.435413 4.552936 5.232867 5.190041 4.265804 2.775293 4.110875 6.572729 6.704564 2.684627 7.442710 4.969587 5.783751 2.180815 4.753679 3.434744 1.095412 3.889672 3.501359 2.148601 3.409074 5.168349 4.527629 3.061810 4.280122 4.546486 6.512468 7.035084 7.176822 2.054897 8.233158 6.037539 5.030199 5.189871 6.722048 6.178043 5.267782 5.512790 7.768223 0.000000 10.078198 5.897218 9.970528 2.738663 7.406959 6.427872 4.934244 4.750332 7.281727 8.740457 7.284738 5.967413 8.713304 4.179983 7.651558 3.449014 2.703662 2.175247 3.894144 1.099734 7.019069 3.440096 2.179366 6.657131 4.942232 5.195510 7.609805 8.116999 8.944207 7.209616 7.260201 6.254319 9.379015 4.831195 4.473817 6.869951 8.006879 8.541524 2.954089 2.480789 10.060583 4.989391 0.000000 9.068853 2.129665 6.397506 6.776759 4.770114 5.532303 5.031953 3.972052 3.599658 6.076131 6.902137 2.711615 7.226831 6.309951 4.735145 4.147924 6.351984 5.383118 3.662992 6.047486 1.110968 4.587120 5.717555 5.858063 4.845990 4.602177 4.235833 3.298836 6.286257 7.039695 7.732924 2.342880 7.728956 7.152058 6.697566 4.148967 5.788516 4.624784 6.459427 7.363741 6.521294 2.939016 7.070207 0.000000 8.105111 2.144359 4.992338 8.180936 3.825488 4.977034 4.883869 4.271929 2.952441 4.963047 6.117096 2.809989 6.161702 6.363394 3.478850 4.948489 6.713603 6.111426 4.929034 7.035824 1.110033 6.036993 7.008161 5.466920 4.576655 4.933606 3.822557 2.288300 5.361986 6.182720 7.092570 2.957601 6.482975 6.999295 6.854114 3.117722 4.515770 3.064297 6.692088 7.800642 4.978977 4.334280 7.982330 1.806124 0.000000 9.203619 2.058267 6.410327 7.133983 4.807287 5.607841 5.038113 4.455586 4.138423 6.186898 6.735610 3.370161 7.124900 6.329121 4.201492 4.615541 6.271496 5.548913 4.475799 6.217622 1.101611 5.285439 6.106095 6.243204 4.469984 5.361634 5.076383 3.829038 6.691959 6.589025 7.653135 3.570355 7.408539 6.987513 6.982625 3.394784 5.090411 4.064034 6.065771 7.336047 6.258000 4.129548 7.092655 1.803919 1.801925 0.000000 11.116758 5.022811 9.849187 2.605504 7.521257 7.252318 6.027228 4.760204 6.547455 8.927553 8.669077 5.043263 9.629734 6.268932 7.904473 3.472496 5.462885 3.937096 2.189292 3.429550 5.363208 1.093754 2.168551 7.272251 6.147354 5.072251 6.743162 6.983666 8.906982 8.867287 9.007453 4.539919 10.399616 7.319273 6.341833 7.128636 8.745337 8.364603 5.899746 5.906623 10.112366 2.494387 4.337040 4.734265 6.368312 5.590414 0.000000 12.136660 6.997034 11.664575 0.989288 9.107004 8.341845 6.849023 6.244492 8.656549 10.522429 9.392578 7.171470 10.726500 6.349043 9.334861 4.725430 4.957167 3.949431 4.409950 2.540603 7.778281 3.244450 1.986908 8.496273 6.835463 6.642998 8.948520 9.344304 10.651924 9.363299 9.454243 7.137500 11.423487 7.122719 6.529194 8.464056 9.852327 10.078877 5.186921 4.814787 11.792087 5.356454 2.376797 7.544525 8.846846 7.755516 3.576310 0.000000 0.4114579 0.0812302 0.0718361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17578 NPrTT= 87696 LenC2= 15812 LenP2D= 50287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 4.04D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -974.392522052959 -974.499078843031 -0.106556790071 -974.792479325460 -0.293400482430 -974.804682236792 -0.012202911331 -974.813177144528 -0.008494907736 -974.814463379251 -0.001286234723 -974.814531427198 -0.000068047947 -974.814538882657 -0.000007455458 -974.814539296366 -0.000000413709 -974.814539378248 -0.000000081882 -974.814539389636 -0.000000011388 -974.814539390620 -0.000000000985 -974.814539390698 -0.000000000078 -974.814539390723 -0.000000000025 -974.814539391 14 9.632759311273e+02 -6.343933911791e+03 2.367283057481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 258901 IEndB= 258901 NGot= 402653184 MDV= 402490166 LenX= 402490166 LenY= 402410764 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. 4.45978132e-01 2.38089894e-01 7.94379768e-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 53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015012468 0.011707282 -0.009617647 0.017706468 0.008706919 0.019093264 -0.021981858 -0.021841066 -0.017098418 0.032501306 -0.012197256 -0.003443805 0.011111288 -0.003640833 -0.003374801 0.008360114 -0.001281889 0.007856956 -0.002080839 0.003606269 -0.009871430 -0.003231805 -0.000288913 0.008750032 -0.005629068 0.013515415 -0.010061978 0.007204148 0.000929639 0.009015242 0.004043607 0.007090060 0.003407365 -0.009304262 0.013204882 -0.009863187 0.016101745 0.002960177 0.002440146 0.001217243 -0.002152544 0.002298161 -0.001982161 0.006590302 0.000328934 -0.007999699 -0.003709027 -0.001072993 -0.000669657 0.003348563 -0.001910937 0.001435251 0.001163711 0.003548386 0.001439183 0.000376359 0.001033860 -0.011128058 0.004272976 -0.000252043 0.006127391 -0.018165758 0.015623961 0.001827134 -0.017323317 -0.010231111 -0.016791100 0.004352174 0.001497371 -0.000580502 -0.002757889 -0.008041522 0.001435218 -0.004166923 0.006299366 -0.007004535 0.001449504 -0.007103302 -0.001455497 0.002882566 -0.007561479 0.001817965 -0.007583109 0.001757804 -0.001849936 -0.001093637 -0.003362949 0.000251625 0.000566694 0.007406377 -0.002350052 0.004253034 -0.000908892 0.004843408 -0.005868437 -0.010109116 -0.008136386 -0.000316843 0.000117099 -0.005248788 0.003951384 0.003263601 -0.000631694 0.001495445 -0.007508964 0.007158362 -0.001619385 -0.001533819 -0.006264273 0.006179942 0.004580295 -0.001551105 -0.005788701 -0.002017335 -0.000731970 0.001658242 0.007967331 0.005331262 0.005507141 0.001323470 -0.003557654 -0.001355734 0.015455599 -0.004091108 -0.005034020 -0.001269334 0.002299665 0.007211435 0.003392782 -0.000629178 -0.005010466 -0.009675773 -0.011082652 -0.003219036 -0.001525283 0.004792780 -0.001712609 0.004982888 0.005350966 -0.002376051 -0.000948591 0.008620176 0.011523330 0.006924415 0.032501306 0.007924167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.836621899608 -974.836632044053 -0.000010144445 -974.836632025046 0.000000019007 -974.836632094906 -0.000000069860 -974.836632105955 -0.000000011049 -974.836632107702 -0.000000001748 -974.836632107781 -0.000000000079 -974.836632107728 0.000000000053 -974.836632108 8 9.619542991320e+02 -6.289645645567e+03 2.340986319414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 258901 IEndB= 258901 NGot= 402653184 MDV= 402490166 LenX= 402490166 LenY= 402410764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788674 -18.767453 -18.763093 -9.961900 -9.960277 -9.956346 -9.955681 -9.939269 -9.919391 -9.912146 -9.911734 -9.909998 -9.907797 -9.904918 -9.903876 -9.901916 -9.901082 -9.901049 -9.900173 -9.897120 -9.896615 -9.887788 -0.965199 -0.938369 -0.932938 -0.798289 -0.780724 -0.742477 -0.722809 -0.698205 -0.682953 -0.664573 -0.653103 -0.630762 -0.627980 -0.618501 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0.55253 0.92200 0.89755 0.80057 0.00929 0.17139 0.24520 1.17428 0.81402 0.73805 0.57418 0.91866 0.88976 0.84075 0.16557 0.21131 0.26698 1.17436 0.81430 0.74845 0.66648 0.95555 0.71040 0.96509 0.18958 0.06009 0.22323 1.17432 0.81409 0.74562 0.55916 0.92834 0.88717 0.82012 0.10563 0.15580 0.22653 1.17446 0.81399 0.77406 0.32451 0.75339 0.93139 0.84318 -0.00969 -0.03104 0.13203 0.51525 0.25588 0.51501 0.22055 0.51147 0.27460 0.51126 0.27457 0.51327 0.25699 0.51634 0.20018 0.51299 0.24444 0.51290 0.22474 0.51921 0.30172 0.51162 0.19079 0.51639 0.26408 0.51368 0.26747 0.50647 0.20437 0.51367 0.27239 0.50990 0.27703 0.51116 0.26415 0.51390 0.26149 0.48904 0.17396 0.51960 0.26879 0.51439 0.26261 0.51239 0.28540 0.51389 0.28258 0.51375 0.24983 0.51215 0.23931 0.48572 0.16297 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 I O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.033822 -0.286669 -0.419060 -0.438293 0.392403 -0.111144 -0.108799 -0.234503 -0.583972 -0.160164 -0.533105 -0.044657 -0.645915 -0.507590 -0.851903 0.300130 -0.593002 0.320547 -0.337643 -0.593565 -0.507535 -0.416779 0.293708 0.228876 0.264436 0.213928 0.214167 0.229741 0.283476 0.242574 0.262356 0.179070 0.297590 0.219531 0.218849 0.289165 0.213937 0.213068 0.224683 0.224614 0.336997 0.211607 0.222999 0.202207 0.203535 0.236426 0.248543 0.351315 0.00000 7.70703540e-01 -2.87889670e-02 9.50242592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9589 -0.0732 2.4153 3.1107 -179.9565 -143.4243 -150.3966 13.3916 -7.1923 4.0967 -22.0307 14.5015 7.5292 13.3916 -7.1923 4.0967 427.5200 -139.3342 47.9794 140.6786 11.8613 120.1271 78.6321 -36.2694 24.9283 25.9227 -12055.1923 -2712.4067 -782.6721 1191.7267 -352.0286 694.1237 92.7261 -259.9645 117.7423 -2312.0436 -1939.0001 -577.3689 64.1641 -98.8763 200.2597 0 -974.8366321 5.22E-9 1.282E-5 -16.3792497,10.7814856,5.5977641,9.9563546,-5.34733,3.0457688 C01 [X(C19H25I1O3)] 0.7707035 -0.028789 0.9502426 @ -0.000000810 -0.000013536 0.000003012 0.000015978 0.000002977 0.000047312 0.000020244 -0.000009506 0.000006795 -0.000008142 0.000011284 -0.000003136 0.000030759 -0.000006575 0.000004969 0.000004165 -0.000017390 -0.000017807 -0.000000773 0.000006308 0.000002354 -0.000019923 -0.000028424 0.000001376 0.000011339 -0.000008889 0.000016932 -0.000053911 0.000013744 0.000023734 -0.000020467 -0.000002524 0.000022552 -0.000022131 0.000038881 -0.000050179 0.000000356 -0.000015214 -0.000043608 -0.000006196 -0.000000611 -0.000011360 0.000000128 -0.000004479 -0.000002519 0.000014451 0.000011055 0.000011131 0.000006759 0.000007140 -0.000008880 -0.000004535 0.000002355 -0.000009670 -0.000001569 -0.000008186 -0.000006721 0.000004124 0.000008313 -0.000007121 0.000000477 -0.000026126 -0.000014463 0.000002006 0.000013100 0.000003509 0.000012264 -0.000005454 -0.000005972 0.000000031 -0.000002988 0.000001609 0.000000945 0.000005486 -0.000003191 0.000001751 0.000004303 -0.000001755 -0.000002752 -0.000008703 -0.000000410 0.000001841 -0.000008093 0.000006859 0.000003772 -0.000007939 0.000000506 0.000002241 0.000009353 -0.000005232 0.000004284 0.000000055 -0.000011443 -0.000003611 -0.000006230 0.000011641 0.000006490 -0.000008486 0.000009045 -0.000003413 0.000004915 -0.000007245 -0.000002680 -0.000001310 -0.000008780 0.000000652 0.000004613 0.000005998 -0.000000345 0.000004008 0.000006953 0.000002687 0.000003716 0.000007442 -0.000005316 0.000002751 -0.000006145 -0.000004046 0.000003768 -0.000007713 -0.000004779 0.000002610 -0.000001309 0.000004024 0.000000583 0.000003964 -0.000004822 0.000009559 -0.000008313 0.000006508 0.000007705 0.000019337 0.000004644 0.000006415 0.000016054 0.000006606 0.000001735 0.000018154 0.000001468 -0.000001484 0.000001153 -0.000000772 0.000005416 -0.000009415 403.1059699999998 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48IOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000067385 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.1059699999998 0 1 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48IOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27959.inp" -scrdir="/scratch/" chk=000067385-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 000067385 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 48 127 16 16 16 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 1 126.9004000 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000363 0.000111 0.088940 0.024919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.080552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.8683392738 281 647 281 85 85 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 48 48 48 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 0 403.1059699999998 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48IOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.517720 0.000000 3.856089 5.313983 0.000000 11.909879 6.433197 11.218172 0.000000 4.403951 3.181353 2.571187 8.693879 0.000000 4.097752 3.695516 3.753520 8.048974 1.560417 0.000000 5.539082 3.069199 5.084160 6.592753 2.580394 1.538387 0.000000 6.420698 2.437581 5.507208 5.793228 3.014525 2.498865 1.560429 0.000000 5.499280 2.531817 3.326856 8.099869 1.545828 2.522485 3.013325 2.586272 0.000000 3.169754 4.698526 1.458751 10.125409 1.568055 2.385516 3.822008 4.353521 2.618705 0.000000 3.184966 4.981845 3.769963 9.217307 2.449852 1.548136 2.681184 3.969044 3.821328 2.517202 0.000000 6.645284 1.475944 4.808762 6.583158 2.589440 2.949169 2.578979 1.554482 1.558032 3.983183 4.438195 0.000000 2.240781 5.544863 2.536919 10.466688 2.458418 2.432870 3.887177 4.883696 3.852556 1.567284 1.558858 4.936793 0.000000 5.913521 4.415772 6.322638 6.283160 3.968547 2.579306 1.541859 2.532249 4.455351 4.956821 3.193563 3.926475 4.650945 0.000000 5.296023 3.058322 2.948812 8.961179 1.552517 2.608753 3.165083 3.787707 2.549465 2.547155 3.043523 3.208584 3.090274 4.561406 0.000000 7.831118 2.942395 7.000177 4.258766 4.479361 3.889216 2.577507 1.536024 3.972574 5.873208 5.230869 2.593716 6.313771 2.917667 5.001213 0.000000 7.445770 4.594667 7.584652 5.007279 5.100265 3.920528 2.525285 3.023281 5.362694 6.292121 4.607002 4.430148 6.077920 1.541751 5.438907 2.579243 0.000000 8.233408 3.995352 7.862583 3.768426 5.296599 4.401581 2.914098 2.577524 5.117271 6.645956 5.466223 3.856823 6.779427 2.557751 5.685689 1.423715 1.527013 0.000000 8.952049 3.245906 7.776054 3.693667 5.382934 5.065413 3.892774 2.571738 4.520190 6.782634 6.500027 3.014911 7.442189 4.326787 5.874859 1.419929 3.859015 2.437203 0.000000 9.619013 4.985554 9.240332 2.478516 6.671599 5.818968 4.324743 3.874006 6.385225 8.048971 6.854693 5.006054 8.191653 3.845042 6.978827 2.458071 2.529229 1.417471 2.794432 0.000000 8.465685 1.460109 5.709171 7.110469 4.077592 4.933296 4.500811 3.748723 3.178970 5.427591 6.178950 2.458332 6.492170 5.871524 3.781922 4.130422 6.000855 5.256468 4.006911 6.066453 0.000000 10.239401 4.412893 9.163407 2.405757 6.740503 6.338690 5.043244 3.879096 5.917684 8.160469 7.706135 4.394654 8.747296 5.202367 7.133858 2.477118 4.369474 2.843409 1.405977 2.442959 5.025127 0.000000 10.535823 5.162110 9.821396 1.409065 7.294023 6.651844 5.211612 4.385671 6.725118 8.717436 7.854221 5.227305 9.074057 5.001244 7.613992 2.850695 3.839943 2.460701 2.426753 1.410311 5.972770 1.412000 0.000000 3.846511 4.261046 3.997011 8.168164 2.152675 1.115995 2.141393 2.622330 2.667782 2.563472 2.144708 3.172992 2.748446 2.847722 3.526525 4.028540 4.257605 4.625241 5.113358 6.013332 5.437273 6.398843 6.777492 0.000000 6.099604 2.737006 5.242505 6.612173 2.795018 2.179708 1.109513 2.183526 3.345353 4.164653 3.017678 2.817943 4.194301 2.157389 2.785135 2.882380 2.678219 3.085618 4.119155 4.388822 4.147749 5.174908 5.278944 3.068981 0.000000 6.085585 3.367115 5.571165 6.178322 3.292908 2.636307 2.149607 1.115700 2.765441 4.337751 4.088057 2.130307 4.891526 2.780311 4.412773 2.147581 3.500434 3.112490 2.981321 4.340341 4.530970 4.254829 4.804207 2.268768 3.068675 0.000000 5.242225 3.445749 3.533951 8.370393 2.180261 2.807028 3.457829 2.879590 1.110214 2.740360 4.087625 2.164800 4.007002 4.697367 3.497871 4.273396 5.713694 5.445848 4.755329 6.700979 4.045614 6.152724 7.003893 2.485137 4.063839 2.605185 0.000000 6.076793 2.748292 3.205152 8.729316 2.198293 3.500093 4.005786 3.536416 1.106920 2.998841 4.635943 2.195219 4.410057 5.496464 2.731379 4.780563 6.322370 5.987699 5.118430 7.184937 2.865345 6.476885 7.397662 3.708373 4.146932 3.783258 1.774981 0.000000 3.050936 5.109566 2.023666 10.215222 2.195192 2.739346 4.162591 4.440650 2.719952 1.103129 3.078640 4.116899 2.212917 5.189671 3.485709 5.972513 6.570128 6.825720 6.796127 8.211659 5.810217 8.185110 8.811737 2.438888 4.733796 4.153707 2.379891 3.159064 0.000000 3.972508 5.010728 4.206409 9.249394 2.889625 2.207221 2.895506 4.345913 4.331195 3.182640 1.107609 4.787874 2.194997 3.366695 2.901291 5.449200 4.560451 5.532582 6.749129 6.865083 6.202886 7.880715 7.925218 3.078220 2.828193 4.707743 4.821291 5.048462 3.961146 0.000000 3.040084 5.806888 4.646179 9.355527 3.418946 2.220565 3.115358 4.411818 4.645742 3.353431 1.100530 5.150955 2.227169 3.105973 4.130342 5.550063 4.573560 5.599815 6.876176 6.939819 7.080400 8.007853 8.030111 2.424792 3.621592 4.356568 4.734794 5.547194 3.667273 1.778804 0.000000 7.370647 2.107324 5.466335 6.433902 3.512806 3.899407 3.530701 2.189494 2.163411 4.739110 5.422409 1.114180 5.830509 4.715430 4.210145 2.840023 5.090442 4.246490 2.749123 5.209806 2.567792 4.087005 5.152671 3.889450 3.857345 2.427446 2.386377 2.527559 4.675485 5.857090 6.070290 0.000000 2.680376 6.038023 2.620375 11.190444 3.090363 3.291928 4.616930 5.705974 4.555267 2.220514 2.235466 5.650714 1.103080 5.393497 3.214940 7.092862 6.736760 7.505800 8.226475 8.900240 6.891230 9.514534 9.810701 3.790987 4.697233 5.848438 4.862155 4.940418 3.048678 2.376667 2.909571 6.592741 0.000000 5.546270 5.144404 6.369656 7.159660 4.246025 2.798584 2.189611 3.502446 5.054208 5.023634 2.827911 4.755079 4.376938 1.106715 4.693264 3.981934 2.177989 3.498979 5.399326 4.684708 6.594498 6.241523 5.936641 3.194297 2.551446 3.744815 5.333037 6.065136 5.365400 2.821416 2.542623 5.640865 4.993428 0.000000 5.759102 4.983350 6.547242 6.433507 4.314396 2.860979 2.180250 2.733649 4.641412 5.115004 3.529829 4.195954 4.857696 1.109747 5.207166 3.149533 2.188508 2.915181 4.444813 4.112314 6.395312 5.316985 5.174482 2.680108 3.079143 2.522468 4.618607 5.737587 5.114652 3.986896 3.227791 4.812983 5.740272 1.783054 0.000000 6.196644 2.305694 4.012010 8.097349 2.199969 2.912770 2.893292 3.408206 2.788890 3.515075 3.572297 2.875276 3.990253 4.283568 1.100344 4.366371 4.873479 4.996478 5.192833 6.198151 3.141750 6.359332 6.792948 3.888869 2.223545 4.257386 3.845664 3.015414 4.350715 3.283415 4.580981 3.900159 4.164736 4.529792 5.060571 0.000000 4.978533 4.016047 3.127069 9.572859 2.227110 2.884140 3.545025 4.511079 3.531142 2.767896 2.728892 4.193246 2.757101 4.713037 1.106667 5.686594 5.648507 6.158537 6.698032 7.458114 4.798275 7.909515 8.240108 3.880501 3.088999 5.111333 4.369273 3.775192 3.833265 2.289377 3.792665 5.239138 2.573216 4.581843 5.425642 1.793490 0.000000 5.781398 3.372417 2.692757 9.636552 2.189385 3.554205 4.167462 4.542590 2.787127 2.842089 3.985819 3.626997 3.679598 5.618421 1.107238 5.741259 6.454712 6.561050 6.430743 7.808529 3.662492 7.697877 8.311321 4.331749 3.796622 5.129903 3.730717 2.510917 3.736155 3.889554 5.083094 4.462314 3.659600 5.794143 6.216819 1.770453 1.791360 0.000000 7.771052 4.607510 7.704818 5.309731 5.268372 4.229506 2.849782 3.576138 5.680600 6.510800 4.737062 4.767775 6.217687 2.168962 5.287110 3.167334 1.110488 2.157299 4.383587 2.937112 5.973240 4.829696 4.232520 4.807216 2.556274 4.272794 6.209828 6.548132 6.957785 4.427709 4.817198 5.537888 6.716184 2.432741 3.086797 4.613155 5.379762 6.296977 0.000000 7.934257 5.677472 8.484426 5.040659 6.057417 4.754699 3.490381 3.961423 6.344563 7.138715 5.282324 5.438271 6.793408 2.190133 6.465949 3.402178 1.107146 2.166759 4.552654 2.687097 7.070607 4.838445 4.066375 4.956627 3.734333 4.240261 6.591043 7.341355 7.349418 5.262515 5.037890 6.023217 7.468254 2.565023 2.481115 5.947278 6.602704 7.504799 1.773311 0.000000 4.280549 5.339696 0.991347 11.381767 2.799238 4.001733 5.225260 5.801130 3.747353 2.014414 3.842840 5.095613 2.697007 6.477613 2.634470 7.232509 7.665099 8.013024 8.049980 9.375283 5.705492 9.403610 9.999610 4.480713 5.182204 6.033631 4.191000 3.565746 2.863098 4.015167 4.800706 5.856472 2.415157 6.434061 6.853900 3.708346 2.590475 2.266982 7.641760 8.593058 0.000000 8.941420 3.046887 7.435413 4.552936 5.232867 5.190042 4.265805 2.775292 4.110875 6.572729 6.704564 2.684627 7.442710 4.969587 5.783751 2.180815 4.753679 3.434743 1.095412 3.889672 3.501359 2.148601 3.409075 5.168349 4.527629 3.061809 4.280122 4.546486 6.512468 7.035084 7.176822 2.054897 8.233158 6.037540 5.030199 5.189870 6.722048 6.178043 5.267782 5.512790 7.768224 0.000000 10.078199 5.897218 9.970529 2.738663 7.406959 6.427873 4.934244 4.750332 7.281727 8.740458 7.284739 5.967413 8.713304 4.179983 7.651558 3.449014 2.703663 2.175247 3.894144 1.099734 7.019069 3.440096 2.179365 6.657131 4.942232 5.195510 7.609805 8.116999 8.944207 7.209617 7.260202 6.254319 9.379015 4.831196 4.473818 6.869951 8.006879 8.541525 2.954090 2.480790 10.060584 4.989391 0.000000 9.068853 2.129665 6.397506 6.776760 4.770114 5.532303 5.031954 3.972052 3.599658 6.076131 6.902137 2.711614 7.226831 6.309952 4.735145 4.147924 6.351984 5.383118 3.662993 6.047486 1.110968 4.587120 5.717555 5.858063 4.845990 4.602176 4.235833 3.298837 6.286257 7.039695 7.732924 2.342880 7.728956 7.152058 6.697566 4.148966 5.788516 4.624784 6.459427 7.363741 6.521294 2.939017 7.070207 0.000000 8.105111 2.144359 4.992337 8.180937 3.825488 4.977035 4.883869 4.271929 2.952442 4.963047 6.117096 2.809988 6.161702 6.363395 3.478851 4.948490 6.713603 6.111426 4.929034 7.035824 1.110034 6.036993 7.008161 5.466920 4.576656 4.933606 3.822556 2.288300 5.361986 6.182720 7.092571 2.957602 6.482975 6.999296 6.854114 3.117722 4.515770 3.064298 6.692088 7.800643 4.978978 4.334280 7.982330 1.806123 0.000000 9.203619 2.058267 6.410327 7.133984 4.807287 5.607841 5.038113 4.455585 4.138423 6.186898 6.735610 3.370161 7.124900 6.329121 4.201491 4.615541 6.271496 5.548913 4.475799 6.217622 1.101611 5.285440 6.106095 6.243204 4.469984 5.361634 5.076383 3.829038 6.691959 6.589025 7.653135 3.570355 7.408539 6.987513 6.982624 3.394783 5.090411 4.064034 6.065770 7.336047 6.258000 4.129548 7.092655 1.803919 1.801925 0.000000 11.116759 5.022812 9.849188 2.605505 7.521258 7.252319 6.027228 4.760204 6.547455 8.927553 8.669078 5.043263 9.629734 6.268932 7.904474 3.472496 5.462885 3.937096 2.189292 3.429550 5.363208 1.093755 2.168551 7.272252 6.147354 5.072251 6.743162 6.983666 8.906982 8.867287 9.007454 4.539919 10.399616 7.319274 6.341833 7.128636 8.745337 8.364604 5.899747 5.906623 10.112367 2.494388 4.337040 4.734266 6.368312 5.590415 0.000000 12.136660 6.997034 11.664575 0.989288 9.107004 8.341846 6.849023 6.244491 8.656549 10.522429 9.392578 7.171470 10.726500 6.349043 9.334861 4.725430 4.957167 3.949431 4.409950 2.540603 7.778281 3.244451 1.986908 8.496273 6.835463 6.642998 8.948520 9.344304 10.651924 9.363299 9.454243 7.137499 11.423488 7.122719 6.529194 8.464055 9.852327 10.078877 5.186920 4.814787 11.792088 5.356454 2.376796 7.544525 8.846846 7.755516 3.576310 0.000000 C19H25IO3 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 0 403.1059699999998 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48IOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4114579 0.0812302 0.0718361 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= 17578 NPrTT= 87696 LenC2= 15812 LenP2D= 50287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 4.04D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -974.443737007101 -974.535943128992 -0.092206121891 -974.810795426060 -0.274852297068 -974.824683067353 -0.013887641293 -974.835049276598 -0.010366209244 -974.836459687101 -0.001410410503 -974.836545681359 -0.000085994258 -974.836554997453 -0.000009316094 -974.836555629706 -0.000000632253 -974.836555733974 -0.000000104268 -974.836555748751 -0.000000014777 -974.836555750233 -0.000000001482 -974.836555750444 -0.000000000212 -974.836555750417 0.000000000027 -974.836555750 14 9.619548890259e+02 -6.289646224573e+03 2.340986440523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 259369 IEndB= 259369 NGot= 402653184 MDV= 402489698 LenX= 402489698 LenY= 402410296 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652419 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 820000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.03D+02 9.51D+00. AX will form 147 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.16D+02 2.86D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.73D-01 5.77D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.37D-04 1.00D-03. 82 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.44D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.13D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.40D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.071 -6.237 217.078 -5.325 -11.671 167.500 465.689 -19.017 375.836 -19.799 -32.935 326.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10592.800S Fri Jun 2 00:06:35 2017 -18.78866 -18.76745 -18.76308 -9.96190 -9.96027 -9.95633 -9.95568 -9.93928 -9.91937 -9.91215 -9.91173 -9.90999 -9.90779 -9.90492 -9.90387 -9.90193 -9.90108 -9.90104 -9.90016 -9.89712 -9.89661 -9.88778 -0.96519 -0.93837 -0.93294 -0.79828 -0.78072 -0.74247 -0.72281 -0.69820 -0.68295 -0.66457 -0.65310 -0.63076 -0.62798 -0.61850 -0.59966 -0.57494 -0.56040 -0.54761 -0.52752 -0.51854 -0.50469 -0.48937 -0.47732 -0.45951 -0.44604 -0.43600 -0.42610 -0.42511 -0.41751 -0.40513 -0.40039 -0.39148 -0.38716 -0.38490 -0.38121 -0.37210 -0.36354 -0.35677 -0.35384 -0.35211 -0.34397 -0.33994 -0.33316 -0.32921 -0.32409 -0.32216 -0.31387 -0.30614 -0.30198 -0.29161 -0.29040 -0.28240 -0.28051 -0.27077 -0.26950 -0.26442 -0.25018 -0.23004 -0.22049 -0.21815 -0.21600 -0.20269 -0.18715 -0.07480 -0.03547 -0.01976 0.02269 0.03144 0.03401 0.04141 0.05201 0.05412 0.07450 0.08062 0.08449 0.08637 0.09165 0.09682 0.10247 0.10429 0.10695 0.11028 0.11985 0.12203 0.12684 0.12928 0.13221 0.14046 0.14489 0.14689 0.15341 0.16100 0.16268 0.16515 0.17185 0.17544 0.17819 0.18075 0.18989 0.19036 0.19672 0.19986 0.20397 0.20765 0.21131 0.21824 0.22423 0.22865 0.23659 0.23885 0.24378 0.25369 0.26022 0.26418 0.27185 0.27705 0.28194 0.28440 0.28762 0.30040 0.30779 0.31398 0.31953 0.32420 0.32544 0.33761 0.33985 0.34380 0.35410 0.35659 0.36460 0.36783 0.37399 0.37784 0.38499 0.38746 0.39768 0.40170 0.41292 0.41530 0.41679 0.42222 0.43130 0.43477 0.43758 0.44222 0.44679 0.45125 0.45761 0.46580 0.48252 0.49235 0.49960 0.51649 0.51920 0.52791 0.52968 0.53502 0.54112 0.55069 0.55893 0.56883 0.57783 0.59343 0.60251 0.62235 0.63301 0.64003 0.65448 0.66649 0.68915 0.69167 0.71378 0.72426 0.73709 0.74897 0.76027 0.77752 0.79163 0.80342 0.81289 0.82244 0.85502 0.86322 0.87251 0.87595 0.88698 0.90125 0.91063 0.91903 0.93517 0.93751 0.93959 0.96049 0.96752 0.98054 0.99103 1.00091 1.01986 1.03203 1.04081 1.04536 1.05542 1.06627 1.07575 1.08018 1.08759 1.09571 1.10244 1.10890 1.12067 1.12467 1.13530 1.15256 1.16164 1.18393 1.20548 1.22678 1.23121 1.24144 1.26421 1.28484 1.29460 1.32754 1.34248 1.35245 1.38440 1.43617 1.45125 1.48553 1.52914 1.59162 1.64614 1.73064 1.79112 1.82880 13.05557 22.33234 22.47150 22.51896 22.54494 22.56880 22.58236 22.60124 22.61466 22.61704 22.65173 22.67400 22.68702 22.70041 22.70134 22.72979 22.73532 22.75137 22.76662 22.81187 41.52326 41.54743 41.56133 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 I O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.033891 -0.286622 -0.419074 -0.438327 0.392903 -0.111082 -0.108598 -0.234669 -0.584369 -0.160056 -0.533179 -0.044709 -0.645968 -0.507620 -0.851996 0.300005 -0.592883 0.320697 -0.337660 -0.593755 -0.507667 -0.416698 0.293883 0.228816 0.264293 0.213983 0.214242 0.229862 0.283379 0.242561 0.262354 0.179084 0.297564 0.219532 0.218831 0.289135 0.213883 0.213028 0.224668 0.224605 0.336989 0.211578 0.223049 0.202238 0.203608 0.236452 0.248523 0.351296 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 I O O O C C C C C C C C C C C C C C C C C C C 0.033891 -0.286622 -0.082085 -0.087031 0.392903 0.117734 0.155695 -0.020686 -0.140265 0.123323 -0.028264 0.134375 -0.348404 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6376 34.6816 39.6177 52.5002 65.2082 93.7747 126.7856 136.5822 149.5044 156.6687 184.1070 206.2832 210.7282 234.4859 236.1862 244.0970 271.8365 287.2649 303.6309 310.7388 325.2411 333.0181 352.6587 360.3852 363.4251 392.5297 405.1940 439.8055 445.3783 457.8581 484.3488 510.1435 524.1968 552.8830 561.6100 577.9430 607.9325 632.1723 652.4283 694.4694 720.6587 731.9400 746.1891 790.0951 810.1974 829.1610 841.1006 856.6441 863.0371 896.2342 906.8380 919.7502 924.3349 948.4882 965.0942 972.7178 989.0226 1004.1371 1014.2538 1026.5447 1036.7777 1042.3003 1052.0000 1077.1438 1092.9146 1103.7117 1111.6358 1120.8815 1128.4825 1132.3876 1137.1151 1142.6699 1149.9449 1168.3050 1173.6845 1180.9983 1193.4732 1201.2129 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