Gaussian 09 GINC-KIMIK2077 CBGUSER 000131209 EM64L-G09RevD.01 16-Jul-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 302.2188999999998 1 1 AuxInfo=1/0/N:12,13,24,22,23,20,21,16,7,8,15,9,10,18,19,17,5,6,11,14,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,15.3,20.3,21.4,23.1/rA:54OO1ON4CCCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s16;s3s17;s17;s19;s19;s20;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29207.inp" -scrdir="/scratch/" chk=000131209.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 000131209 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 11 14 14 18 51 5 6 12 13 7 9 25 8 10 26 8 27 28 29 30 11 31 32 11 33 34 35 36 37 38 39 40 41 15 16 42 43 17 44 45 18 19 46 47 48 20 21 22 49 23 50 24 52 24 53 54 1.4239 1.3663 1.2245 1.4237 0.972 1.5429 1.5428 1.5276 1.5418 1.5377 1.5393 1.0952 1.5379 1.5392 1.0949 1.5341 1.0963 1.0953 1.0953 1.0962 1.5356 1.0952 1.0963 1.5364 1.0962 1.0982 1.0985 1.0942 1.0941 1.0896 1.0942 1.0908 1.0943 1.5094 1.5316 1.0943 1.0966 1.5469 1.0985 1.0965 1.5396 1.5215 1.0988 1.0963 1.0925 1.3803 1.3802 1.3948 1.0859 1.3949 1.083 1.3946 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 18 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 27 6 6 6 7 7 29 5 5 5 11 11 31 6 6 6 11 11 33 1 1 1 9 9 10 4 4 4 36 36 37 4 4 4 39 39 40 1 1 2 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 19 3 3 3 17 17 47 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 4 4 4 4 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 51 6 12 13 12 13 13 7 9 25 9 25 25 8 10 26 10 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 9 10 35 10 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 15 15 16 42 43 42 43 43 17 44 45 44 45 45 18 19 46 19 46 46 17 47 48 47 48 48 20 21 21 22 49 49 23 50 50 24 52 52 24 53 53 23 54 54 115.8098 107.8485 99.9433 114.8067 111.2454 114.8235 111.2639 104.9589 102.7868 109.5815 108.8197 110.3973 113.1984 111.6486 102.784 109.5852 108.8601 110.3841 113.202 111.6206 105.6283 110.5838 112.5303 109.9147 111.8412 106.3962 105.6358 112.4991 110.5869 111.8698 109.9072 106.3957 113.1687 105.9534 110.8085 110.599 111.0599 104.8053 113.1587 110.8239 109.3237 110.6272 108.3847 104.092 110.0306 109.0678 107.5238 113.5693 108.9569 107.4907 108.0237 108.0252 111.3125 110.6884 109.3702 109.4105 107.9844 110.7278 107.9773 109.7113 110.7019 109.7115 125.7564 110.661 123.5552 114.426 106.1594 108.2239 111.3622 108.4437 108.0096 114.1826 108.4431 106.8162 109.3375 111.4921 106.2194 109.6789 113.2581 106.9752 110.7117 108.0941 107.9126 109.7168 107.9088 108.6717 110.9985 112.6337 106.7498 118.9134 118.9376 122.149 118.9213 121.5301 119.5485 118.9192 123.728 117.3413 120.0049 119.9973 119.9978 120.0006 120.0411 119.9577 120.005 120.0021 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 D169 D170 14 14 14 11 11 51 51 51 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 1 2 2 2 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 19 19 19 46 46 46 16 16 18 18 46 46 17 17 21 21 17 17 20 20 19 19 49 49 19 19 50 50 20 20 52 52 21 21 53 53 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 14 14 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 35 2 15 17 47 48 7 9 25 7 9 25 7 9 25 8 10 26 8 10 26 8 10 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 27 28 8 27 28 8 27 28 11 31 32 11 31 32 11 31 32 7 29 30 7 29 30 7 29 30 11 33 34 11 33 34 11 33 34 6 29 30 6 29 30 6 29 30 1 10 35 1 10 35 1 10 35 1 9 35 1 9 35 1 9 35 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 19 46 18 19 46 18 19 46 3 47 48 3 47 48 3 47 48 20 21 20 21 20 21 22 49 22 49 23 50 23 50 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 54 -57.9419 176.8655 60.5945 0.0007 -178.1423 75.9561 -45.0988 -160.4966 45.5977 -71.7933 165.869 169.0046 51.6136 -70.7241 -71.9961 170.6129 48.2753 -45.5842 71.7918 -165.8769 -168.9793 -51.6032 70.728 71.9958 -170.6281 -48.2969 62.7132 -177.5134 -57.3748 177.762 -62.4645 57.674 -59.7456 60.0278 -179.8336 -64.8404 55.2914 175.419 -175.3337 -55.2019 64.9257 59.8971 -179.9711 -59.8435 -28.5075 90.3657 -150.8028 88.3036 -152.8231 -33.9917 -145.7113 -26.8381 91.9934 57.5621 178.9182 -67.9432 -54.9511 66.405 179.5436 178.197 -60.4469 52.6917 28.485 150.8022 -90.3854 -88.3231 33.994 152.8065 145.7369 -91.946 26.8665 -57.5473 67.3865 -178.4452 54.9575 179.8913 -65.9404 -178.2173 -53.2835 60.8848 0.0151 -122.7046 119.336 -119.3017 117.9786 0.0192 122.7513 0.0316 -117.9278 -160.6634 -38.0876 81.685 80.6358 -156.7884 -37.0159 -35.2932 87.2826 -152.9449 161.1862 38.0806 -82.5217 36.146 -86.9595 152.4381 -77.3856 159.5088 38.9065 -147.9797 88.7818 -26.9585 33.8286 -89.41 154.8497 174.1496 51.9823 -62.1209 -65.462 172.3707 58.2675 53.2499 -68.9174 176.9794 61.5735 -174.1949 -55.4296 -176.7505 -52.5189 66.2463 -59.601 64.6307 -176.6041 64.7873 -176.0396 -56.4034 -60.9145 58.2586 177.8948 -178.914 -59.7409 59.8953 150.0249 -30.0018 -86.3078 93.6656 31.8024 -148.2243 179.9891 0.1003 0.0167 -179.8721 -179.9819 -1.2483 -0.0095 178.7241 -0.0182 -179.954 179.8728 -0.063 0.0039 179.7117 -178.8104 0.8974 0.0131 -179.9102 179.9488 0.0255 -0.0058 179.9175 -179.7139 0.2095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 16440 LenP2D= 50268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00170 0.00237 0.00262 0.00305 0.00404 0.00443 0.00497 0.00531 0.00960 0.01070 0.01179 0.01648 0.02025 0.02154 0.02157 0.02159 0.02160 0.02194 0.02246 0.02300 0.02358 0.02470 0.02747 0.02860 0.02980 0.03385 0.03583 0.03786 0.03928 0.03965 0.04126 0.04215 0.04563 0.04623 0.04678 0.04729 0.04754 0.04819 0.04966 0.05146 0.05181 0.05335 0.05440 0.05487 0.05605 0.05629 0.05706 0.05790 0.05802 0.05859 0.05887 0.06444 0.06546 0.07166 0.07197 0.07237 0.07272 0.08058 0.08192 0.08282 0.08384 0.08896 0.09451 0.09513 0.09895 0.10244 0.11171 0.11858 0.12093 0.13108 0.13995 0.14442 0.14704 0.15472 0.15954 0.15992 0.15999 0.16001 0.16003 0.16007 0.16019 0.16057 0.16152 0.16388 0.16663 0.17587 0.17714 0.18569 0.18836 0.21982 0.22007 0.22258 0.22423 0.22765 0.23286 0.23533 0.24404 0.24937 0.25726 0.25772 0.26201 0.26694 0.27013 0.27349 0.28200 0.28509 0.28766 0.29100 0.29450 0.29500 0.29871 0.30504 0.30591 0.31760 0.32746 0.33754 0.33852 0.33880 0.33945 0.33989 0.34067 0.34086 0.34141 0.34169 0.34178 0.34220 0.34231 0.34240 0.34253 0.34295 0.34325 0.34344 0.34361 0.34399 0.34460 0.34586 0.34766 0.34900 0.35259 0.35264 0.35278 0.35293 0.35437 0.35831 0.40207 0.42428 0.43262 0.44672 0.46119 0.46809 0.48349 0.49070 0.49752 0.52949 0.91925 RFO step: Lambda=-3.31519597D-08. 1 2 0.00121670 0.00000065 0.00000036 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D165 D166 D167 D168 D169 D170 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-0.00040 -0.00045 -0.00047 -0.00037 -0.00042 -0.00043 -0.00033 -0.00038 -0.00039 -0.00009 -0.00014 -0.00008 0.00000 -0.00006 0.00000 -0.00002 -0.00008 -0.00001 0.00045 0.00051 0.00051 0.00043 0.00048 0.00048 0.00038 0.00044 0.00044 0.00040 0.00029 0.00031 0.00036 0.00025 0.00027 0.00041 0.00029 0.00031 -0.00010 -0.00011 -0.00013 -0.00008 -0.00009 -0.00011 -0.00009 -0.00010 -0.00011 0.00063 0.00067 0.00078 0.00058 0.00062 0.00073 0.00065 0.00064 0.00058 0.00059 0.00058 0.00052 0.00054 0.00052 0.00047 0.00017 0.00022 0.00015 0.00021 0.00027 0.00019 0.00023 0.00029 0.00021 0.00069 0.00071 0.00065 0.00065 0.00067 0.00061 0.00070 0.00072 0.00066 0.00074 0.00085 0.00080 0.00091 0.00078 0.00089 -0.00001 0.00001 -0.00012 -0.00010 -0.00001 0.00009 0.00010 0.00020 0.00006 0.00005 0.00004 0.00003 -0.00002 0.00003 -0.00013 -0.00008 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00002 -0.00008 -0.00003 2.80002 2.69905 2.35822 2.76984 1.87447 2.96934 2.96598 2.87351 2.88676 2.93798 2.91370 2.08508 2.93861 2.91752 2.08487 2.96577 2.08241 2.08129 2.08139 2.08260 2.93417 2.08624 2.08687 2.91904 2.08585 2.08701 2.08979 2.08146 2.08135 2.06794 2.08062 2.07181 2.08086 2.85604 2.91265 2.09245 2.09465 2.93044 2.08904 2.08752 2.95165 2.89330 2.10020 2.09572 2.08569 2.68270 2.68595 2.66872 2.07424 2.67278 2.07088 2.67303 2.07034 2.67018 2.07072 2.06978 2.00969 1.89708 1.73849 2.00244 1.93046 2.00042 1.93114 1.86083 1.78166 1.90865 1.87774 1.95761 1.98484 1.94354 1.78150 1.91072 1.87847 1.95972 1.98354 1.94052 1.84034 1.94841 1.91290 1.94683 1.95440 1.86238 1.84140 1.91543 1.94807 1.95241 1.94777 1.86028 1.94857 1.88385 1.94905 1.90094 1.92374 1.85422 1.94626 1.95304 1.87880 1.92354 1.91257 1.84610 1.92632 1.84756 1.87912 1.97949 1.89537 1.93340 1.89602 1.89438 1.94413 1.91204 1.90819 1.90884 1.89618 1.93257 1.89795 1.91059 1.91475 1.91165 2.11216 1.93040 2.24057 1.96553 1.87028 1.89105 1.93980 1.94731 1.84404 1.97007 1.91268 1.89117 1.90961 1.90963 1.86782 1.95026 1.96718 1.89679 1.90961 1.85244 1.88273 1.96493 1.94041 1.82355 1.90597 1.93957 1.88705 2.08924 2.12704 2.06526 2.11307 2.08366 2.08644 2.10679 2.09702 2.07899 2.09584 2.09274 2.09461 2.10025 2.08973 2.09320 2.08515 2.09873 2.09929 -1.39888 2.73574 0.66718 0.06902 -3.06156 1.17858 -0.96643 -2.99788 0.82871 -1.24743 2.92247 2.97362 0.89749 -1.21581 -1.20406 3.00299 0.88970 -0.82833 1.25106 -2.92084 -2.97467 -0.89529 1.21600 1.20393 -2.99987 -0.88858 1.11175 -3.09360 -0.99106 3.10848 -1.09687 1.00568 -1.03170 1.04613 -3.13451 -1.14115 0.95761 3.05879 -3.05063 -0.95187 1.14932 1.04674 -3.13768 -1.03650 -0.51588 1.60112 -2.62250 1.52528 -2.64091 -0.58134 -2.53291 -0.41592 1.64365 1.04726 3.13594 -1.11536 -0.91621 1.17248 -3.07882 3.12013 -1.07437 0.95751 0.51636 2.62257 -1.60227 -1.52807 0.57814 2.63649 2.53357 -1.64340 0.41495 -1.05327 1.11033 3.13154 0.91238 3.07598 -1.18599 -3.12650 -0.96290 1.05831 0.00009 -2.08176 2.11890 -2.11794 2.08339 0.00087 2.07933 -0.00252 -2.08505 -2.83234 -0.76268 1.39475 1.37227 -2.84125 -0.68382 -0.65553 1.41413 -2.71162 2.87753 0.76299 -1.37349 0.69738 -1.41717 2.72953 -1.32726 2.84138 0.70490 -3.11285 1.03198 -0.95029 0.04078 -2.09757 2.20334 -3.12816 1.02201 -1.01039 -1.02941 3.12077 1.08837 1.02393 -1.10908 -3.14148 1.16642 -2.95784 -0.87189 -2.98204 -0.82311 1.26284 -0.94086 1.21806 -2.97917 0.98677 -3.13223 -1.05200 -1.20427 0.95991 3.04013 3.05173 -1.06727 1.01296 2.49916 -0.70524 -1.60276 1.47602 0.40508 -2.79932 3.08220 -0.06437 0.00120 3.13781 -3.08020 0.09154 -0.00059 -3.11203 -0.00338 3.13584 -3.13999 -0.00077 0.00217 -3.13787 3.11392 -0.02612 0.00490 3.14130 -3.13432 0.00209 -0.00431 -3.14071 3.13573 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.006426 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.486350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 11 14 14 18 51 5 6 12 13 7 9 25 8 10 26 8 27 28 29 30 11 31 32 11 33 34 35 36 37 38 39 40 41 15 16 42 43 17 44 45 18 19 46 47 48 20 21 22 49 23 50 24 52 24 53 54 1.4817 1.4283 1.2479 1.4658 0.9919 1.5714 1.5695 1.5206 1.5276 1.5547 1.5418 1.1034 1.555 1.5439 1.1033 1.5694 1.102 1.1014 1.1014 1.1021 1.5527 1.104 1.1043 1.5447 1.1038 1.1044 1.1059 1.1015 1.1014 1.0943 1.101 1.0964 1.1011 1.5113 1.5413 1.1073 1.1085 1.5507 1.1055 1.1047 1.5619 1.5311 1.1114 1.109 1.1037 1.4196 1.4213 1.4122 1.0976 1.4144 1.0958 1.4145 1.0956 1.413 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 18 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 27 6 6 6 7 7 29 5 5 5 11 11 31 6 6 6 11 11 33 1 1 1 9 9 10 4 4 4 36 36 37 4 4 4 39 39 40 1 1 2 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 19 3 3 3 17 17 47 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 4 4 4 4 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 51 6 12 13 12 13 13 7 9 25 9 25 25 8 10 26 10 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 9 10 35 10 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 15 15 16 42 43 42 43 43 17 44 45 44 45 45 18 19 46 19 46 46 17 47 48 47 48 48 20 21 21 22 49 49 23 50 50 24 52 52 24 53 53 23 54 54 115.1389 108.6952 99.609 114.7335 110.6072 114.6142 110.6454 106.6174 102.0818 109.3548 107.5892 112.1602 113.7236 111.359 102.0653 109.48 107.6289 112.2871 113.6467 111.1846 105.4441 111.6347 109.6037 111.5442 111.9806 106.7043 105.5061 109.7472 111.6138 111.8656 111.5962 106.5872 111.6421 107.9358 111.6735 108.9176 110.2223 106.2401 111.5129 111.9001 107.6457 110.2134 109.5833 105.7718 110.3662 105.8655 107.6629 113.4146 108.5969 110.7756 108.6324 108.5427 111.3918 109.5523 109.3278 109.3689 108.6448 110.731 108.7472 109.4668 109.7053 109.5267 121.0135 110.6075 128.3754 112.6163 107.1616 108.3476 111.1428 111.5671 105.6611 112.8825 109.5842 108.356 109.4115 109.414 107.0178 111.7394 112.7111 108.6783 109.4114 106.1369 107.8753 112.5798 111.1777 104.4811 109.2045 111.1296 108.1221 119.7055 121.8673 118.3321 121.0684 119.3846 119.5464 120.7102 120.1513 119.1164 120.0834 119.9066 120.0099 120.3347 119.7331 119.9321 119.4706 120.247 120.2817 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D164 D165 D166 D167 D168 D169 14 14 14 11 11 51 51 51 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 1 2 2 2 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 19 19 19 46 46 46 16 16 18 18 46 46 17 17 21 21 17 17 20 20 19 19 49 49 19 19 50 50 20 20 52 52 21 21 53 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 14 14 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 35 2 15 17 47 48 7 9 25 7 9 25 7 9 25 8 10 26 8 10 26 8 10 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 27 28 8 27 28 8 27 28 11 31 32 11 31 32 11 31 32 7 29 30 7 29 30 7 29 30 11 33 34 11 33 34 11 33 34 6 29 30 6 29 30 6 29 30 1 10 35 1 10 35 1 10 35 1 9 35 1 9 35 1 9 35 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 19 46 18 19 46 18 19 46 3 47 48 3 47 48 3 47 48 20 21 20 21 20 21 22 49 22 49 23 50 23 50 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 -80.1563 156.739 38.2168 3.9589 -175.4078 67.5481 -55.3509 -171.7471 47.4777 -71.4717 167.4429 170.3718 51.4224 -69.663 -68.9907 172.0599 50.9744 -47.4702 71.6714 -167.3573 -170.4489 -51.3073 69.664 68.9693 -171.889 -50.9177 63.7012 -177.2464 -56.7764 178.1069 -62.8406 57.6293 -59.1104 59.942 -179.588 -65.3971 54.8528 175.2418 -174.8024 -54.5525 65.8364 59.9622 -179.7879 -59.3989 -29.5378 91.7559 -150.2419 87.4072 -151.299 -33.2969 -145.1086 -23.8148 94.1873 60.0157 179.6882 -63.892 -52.4795 67.193 -176.3872 178.7849 -61.5425 54.8773 29.6081 150.288 -91.7763 -87.531 33.149 151.0847 145.1817 -94.1383 23.7974 -60.343 63.6252 179.4286 52.2759 176.2441 -67.9525 -179.1339 -55.1657 60.6378 -0.0209 -119.3055 121.3748 -121.3735 119.3419 0.0222 119.1148 -0.1698 -119.4894 -162.3041 -43.7145 79.8959 78.6043 -162.806 -39.1956 -37.5825 81.0071 -155.3824 164.8766 43.7225 -78.6879 39.9614 -81.1926 156.3969 -76.0414 162.8046 40.3941 -178.3894 59.0902 -54.4925 2.303 -120.2174 126.1998 -179.268 58.5205 -57.9246 -59.0145 178.774 62.3288 58.636 -63.5755 -180.0206 66.8213 -169.4846 -49.964 -170.8703 -47.1762 72.3444 -53.9208 69.7733 -170.706 56.4984 -179.5041 -60.3127 -69.037 54.9605 174.1519 174.8113 -61.1912 58.0002 143.1489 -40.456 -91.8774 84.5177 23.1643 -160.4406 176.5973 -3.689 0.0753 179.789 -176.4818 5.2394 -0.0391 -178.3178 -0.1976 179.6675 -179.9108 -0.0458 0.1256 -179.7882 178.4219 -1.4918 0.2799 179.9855 -179.585 0.1206 -0.2448 -179.9503 179.6687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 20.8603 -4.5442 3.5951 21.6501 7.1012 -131.7578 -131.8850 -13.9502 1.9404 1.9863 92.6151 -46.2439 -46.3711 -13.9502 1.9404 1.9863 524.9190 -27.8253 3.8314 71.6415 -150.3280 44.2266 7.6765 -14.4265 9.9519 -33.6431 -11414.5718 -1569.5091 -919.9502 -232.7772 110.8760 23.1463 18.9302 32.4262 -4.3749 -2645.8194 -2554.9562 -407.7810 -14.5945 9.3881 15.7029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:12,13,24,22,23,20,21,16,7,8,15,9,10,18,19,17,5,6,11,14,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,15.3,20.3,21.4,23.1/rA:54OO1ON4CCCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s16;s3s17;s17;s19;s19;s20;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7043553 0.0685574 0.0678156 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= 280 280 280 280 281 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 15995 LenP2D= 48948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.02D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.42299910179 -1058.44516800512 -0.022168903333 -1058.75602300827 -0.310855003147 -1058.58132023387 0.174702774405 -1058.88551401601 -0.304193782143 -1058.90240590099 -0.016891884984 -1058.90354649468 -0.001140593686 -1058.90363766037 -0.000091165693 -1058.90364139438 -0.000003734009 -1058.90411377540 -0.000472381016 -1058.90411984929 -0.000006073898 -1058.90411777973 0.000002069564 -1058.90412039807 -0.000002618342 -1058.90412047951 -0.000000081441 -1058.90412048235 -0.000000002832 -1058.90412048263 -0.000000000281 -1058.90412048261 0.000000000013 -1058.90412048 17 1.054941030984e+03 -6.615499427838e+03 2.416895325445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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. 8.20706693e+00 -1.78784064e+00 1.41441451e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 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 1 1 1 0.003251624 0.004042564 0.029338227 0.012925065 -0.007913971 -0.038970565 0.010325010 0.019628042 -0.022284439 0.008702936 -0.011910345 0.007260631 -0.011282003 0.004023268 -0.003285221 -0.006357727 0.012587264 0.000020777 0.006101926 -0.006371193 -0.010526890 0.012965613 0.004527365 0.001219221 0.009849809 -0.015601562 -0.006316573 -0.003109610 -0.000117607 0.011732486 0.027925202 -0.002349577 -0.016442651 -0.000274776 0.005135518 -0.004933367 -0.006629561 0.006431221 -0.001219518 -0.049644282 0.011043619 0.017773800 0.001813004 -0.007004322 0.013068547 0.002657361 -0.001093255 -0.008395174 0.012885182 0.001904008 0.002892989 -0.008309567 -0.005438330 0.014656567 0.040207902 0.024805682 0.010503259 -0.015167713 -0.006938818 0.012123576 -0.008556965 -0.007886778 -0.024201566 -0.009927079 -0.003268873 0.010382523 -0.003471943 -0.004515217 -0.011366173 -0.010294538 -0.008674699 -0.005243081 -0.001140028 -0.004935165 -0.000582404 0.001996869 0.000294838 0.004735854 0.001890205 -0.002093119 -0.004741922 -0.005096789 -0.001593620 -0.001361336 -0.001880689 0.003469226 0.003482057 0.004702968 0.002710117 0.000250648 -0.003086644 0.002373170 -0.002817215 -0.003432660 -0.002656809 0.005179268 -0.003598110 -0.003055205 0.004607157 0.004418623 0.003483426 -0.000189896 0.000271282 0.002106754 -0.007720118 -0.000120228 -0.004375910 0.000117583 0.002121179 -0.000874321 0.003914699 -0.003355972 0.001496709 0.000440176 0.000167725 -0.004105377 -0.000431000 0.001907615 0.002151164 -0.003316661 0.002652412 -0.000742437 0.003313974 -0.002871118 0.008150506 0.000596114 0.002497262 0.004130539 0.007645779 -0.000279130 -0.006514482 0.000246773 -0.004495006 0.001430449 -0.004000620 0.001228738 -0.000192414 0.008442592 -0.004107707 -0.001907452 0.011787826 0.006414774 0.003700995 -0.001455004 0.002528655 0.002508296 0.006384713 0.007510021 0.003505512 -0.000634399 -0.013029271 -0.005350663 -0.007861244 -0.004662218 -0.002279213 0.004123795 -0.000879347 -0.001971219 -0.006248028 -0.004858283 -0.003908299 -0.001696545 0.049644282 0.009827323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.93025864207 -1058.93027161522 -0.000012973145 -1058.93027144169 0.000000173532 -1058.93027170523 -0.000000263539 -1058.93027170758 -0.000000002357 -1058.93027171272 -0.000000005142 -1058.93027171299 -0.000000000268 -1058.93027171301 -0.000000000020 -1058.93027171 8 1.053531673112e+03 -6.533872746918e+03 2.377162616900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.911595 -18.865723 -18.817628 -14.271596 -10.130002 -10.112268 -10.111076 -10.096093 -10.094133 -10.092320 -10.053439 -10.052318 -10.047699 -10.043617 -10.006664 -10.001749 -9.978978 -9.975194 -9.970290 -9.963068 -9.962895 -9.962750 -9.962583 -9.960860 -1.112098 -1.079750 -1.036854 -0.985321 -0.911210 -0.863913 -0.856410 -0.839730 -0.820660 -0.808477 -0.788311 -0.769411 -0.745790 -0.731643 -0.724704 -0.709042 -0.691860 -0.675004 -0.649939 -0.637423 -0.629389 -0.614940 -0.603199 -0.597417 -0.586662 -0.577528 -0.571692 -0.553274 -0.540976 -0.533745 -0.530458 -0.528422 -0.522351 -0.518926 -0.515419 -0.510449 -0.507667 -0.504152 -0.502892 -0.493267 -0.479841 -0.477546 -0.469704 -0.464891 -0.458482 -0.457329 -0.449040 -0.444415 -0.437738 -0.436754 -0.431454 -0.425902 -0.414064 -0.409640 -0.397941 -0.382382 -0.379959 -0.372551 -0.364123 -0.355603 -0.352524 -0.331904 -0.330256 -0.286233 -0.283498 -0.272957 -0.148945 -0.126467 -0.098529 -0.097775 -0.095485 -0.089928 -0.084339 -0.074136 -0.061762 -0.053374 -0.045412 -0.036120 -0.035620 -0.028138 -0.019941 -0.014886 -0.009658 -0.006611 0.000134 0.006791 0.014087 0.023768 0.026932 0.028844 0.033764 0.035585 0.035964 0.040642 0.043287 0.045753 0.052130 0.056785 0.059243 0.064668 0.070503 0.076609 0.079584 0.080262 0.084720 0.086972 0.089920 0.094130 0.098566 0.101662 0.108785 0.118591 0.122592 0.124008 0.133713 0.138742 0.143047 0.145740 0.149285 0.157025 0.159591 0.162698 0.168372 0.169408 0.171449 0.176194 0.178345 0.184564 0.186871 0.195717 0.201372 0.209224 0.213494 0.223233 0.228769 0.239661 0.244541 0.249605 0.255916 0.260974 0.263533 0.268696 0.271267 0.274184 0.276377 0.284541 0.291120 0.298898 0.302588 0.305113 0.307153 0.319861 0.321311 0.326971 0.333633 0.335083 0.342281 0.349562 0.352268 0.357439 0.362851 0.365103 0.369123 0.383906 0.388645 0.390615 0.398929 0.415219 0.417774 0.428747 0.434267 0.437255 0.442337 0.443406 0.468347 0.479649 0.494437 0.518887 0.527986 0.545541 0.561000 0.568097 0.573399 0.584633 0.592759 0.614871 0.633338 0.653159 0.661172 0.679196 0.686040 0.705461 0.716296 0.725243 0.734291 0.750740 0.757326 0.774535 0.785781 0.800001 0.810178 0.818797 0.831070 0.846256 0.851266 0.862310 0.865257 0.870394 0.873825 0.891357 0.904544 0.909248 0.911453 0.914082 0.925089 0.936764 0.946792 0.971211 0.978275 0.990718 0.993400 1.002703 1.004681 1.023253 1.029646 1.034219 1.043457 1.053580 1.062336 1.069558 1.077756 1.091700 1.097060 1.100557 1.129492 1.130303 1.145357 1.158988 1.189938 1.204416 1.259819 1.272662 1.283298 1.320732 1.326761 1.388863 1.401209 1.417125 1.449450 1.590091 1.602318 1.694235 22.255007 22.288192 22.337177 22.391858 22.416187 22.431698 22.448041 22.449492 22.465061 22.497580 22.512055 22.521644 22.527468 22.532013 22.544741 22.589341 22.598305 22.623723 22.647676 22.723466 31.306661 41.424400 41.432041 41.448704 29.115349 29.116567 29.118917 22.049596 15.956768 15.958843 15.958646 15.955555 15.955741 15.959497 15.957029 15.956921 15.955389 15.955337 15.959472 15.955118 15.957164 15.955192 15.957291 15.954996 15.955039 15.955091 15.955606 15.956116 2.461799 1.722333 2.790786 2.531697 1.440712 1.447861 1.422290 1.471182 1.503858 1.490245 1.493621 1.558692 1.425733 1.596599 1.606953 1.615036 1.316023 1.548272 1.374506 1.410499 1.168456 1.397936 1.394061 1.480512 1.230964 1.268069 1.420285 1.318831 1.143934 1.150596 1.133132 1.210719 1.266343 1.373502 1.185617 1.190682 1.307534 1.239811 1.657778 1.576713 1.327562 1.287833 1.401570 1.419297 1.349623 1.354504 1.338858 1.434488 1.382273 1.264196 1.262347 1.489918 1.503249 1.828467 1.472095 1.258573 1.158268 1.272784 2.229124 1.632225 1.379941 2.331330 1.941915 1.708406 1.216150 1.645430 2.229819 1.715909 1.920357 1.373213 1.445112 1.543237 1.648900 1.620043 1.362547 1.508069 1.465495 1.070449 1.311628 1.164516 1.448076 1.413572 1.270540 1.327322 1.449574 1.256751 1.343718 1.341694 1.407334 1.456200 1.628345 1.357364 1.422609 1.462489 1.427528 1.316667 1.507654 1.419918 1.552034 1.633606 1.375937 1.482235 1.213098 1.486159 1.373895 1.321922 1.412110 1.611887 1.553511 1.547673 1.333964 1.542384 1.611110 1.549472 1.401461 1.404828 1.597120 1.564332 1.258173 1.630987 1.602141 1.707991 1.156284 1.495524 1.363338 1.601864 1.480045 1.313574 1.473865 1.699614 1.855021 1.556406 1.435089 1.269335 1.433499 1.429850 1.364505 1.655168 1.661055 2.014707 2.078841 2.243206 1.734593 2.029017 1.910332 1.823562 1.702966 1.866228 1.975675 1.976093 1.948913 1.796904 1.799575 2.129104 1.891783 1.600137 1.834557 1.919808 1.833875 1.585364 1.906959 2.029723 2.014565 2.094193 2.117307 2.067290 1.966902 2.776600 1.830034 1.910714 2.052821 2.101028 1.942707 1.914340 1.827262 2.055656 1.929390 2.082960 2.259522 2.178991 2.148655 2.648331 2.615627 2.225130 1.713401 2.270715 2.497545 2.465343 2.527754 2.624521 2.361396 2.452615 2.612714 2.579355 2.701528 2.722953 2.714724 3.003189 2.749804 2.999739 2.769229 2.830918 2.955382 2.852743 2.927495 2.969325 2.851836 2.947723 2.933992 3.058836 3.002898 2.951363 2.803914 3.013145 2.947620 2.811890 2.907697 3.027148 2.707914 2.815857 2.724486 2.740792 2.915189 2.833999 2.811505 2.670203 2.832309 2.763427 2.705636 2.743050 2.673985 2.746762 2.795668 2.888368 2.599679 2.671069 2.742638 2.765118 2.840345 2.909215 2.868802 2.908987 2.803555 3.038281 3.299218 3.106176 3.237502 3.805348 2.952243 5.140319 4.724622 5.258426 57.408814 57.407933 57.404567 57.397372 57.416793 57.401676 57.409122 57.410280 57.396957 57.406851 57.406126 57.373211 57.395553 57.372959 57.401033 57.400226 57.383987 57.393515 57.390971 57.381795 80.069879 105.851154 105.847057 105.840763 1.053531673112D+03 PT13308S 2017-07-16T19:06:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85928 0.94710 0.89026 0.98794 1.26902 1.20405 0.12865 0.45623 0.35981 1.13248 0.85918 0.97448 0.84855 1.31570 1.02011 1.06562 0.43146 0.35914 0.20151 1.13226 0.85957 0.94171 0.89488 1.11077 1.29269 1.06763 0.31435 0.49535 0.31660 1.15950 0.83076 0.83136 0.78511 0.98891 0.99278 0.99881 0.17234 0.16810 0.17641 1.17444 0.81388 0.73425 0.61236 0.87210 0.95751 0.73638 -0.00332 0.21576 0.00742 1.17443 0.81396 0.73669 0.58678 0.93453 0.69004 0.94390 0.11240 -0.03669 0.12026 1.17421 0.81420 0.72194 0.63219 0.91807 0.86931 0.90716 0.22496 0.12324 0.13240 1.17421 0.81420 0.72212 0.63318 0.93783 0.92691 0.82948 0.25725 0.18573 0.03824 1.17419 0.81412 0.72001 0.66096 0.86565 0.87452 0.96421 0.08082 0.08701 0.31633 1.17420 0.81411 0.72060 0.66326 0.85000 0.93671 0.91244 0.08141 0.25282 0.16992 1.17431 0.81410 0.73947 0.53129 0.75223 0.93043 0.90658 -0.03492 0.10552 0.08124 1.17426 0.81421 0.73873 0.71074 0.94211 0.91663 0.82731 0.17511 0.16782 0.11579 1.17429 0.81415 0.73957 0.70702 0.76787 0.92032 0.98851 0.07797 0.16657 0.20301 1.17457 0.81382 0.80711 0.24909 0.88167 0.73041 0.85571 0.03939 0.12653 0.07647 1.17417 0.81408 0.72269 0.66928 0.86204 0.93176 0.91866 0.09583 0.20330 0.18611 1.17424 0.81420 0.72227 0.63963 0.84615 0.90569 0.92667 0.05969 0.15317 0.14842 1.17428 0.81396 0.72272 0.62295 0.86374 0.87505 0.90553 0.03487 0.01443 0.17323 1.17435 0.81417 0.74292 0.61941 0.95899 0.89714 0.75677 0.25726 0.12087 0.07407 1.17433 0.81387 0.75390 0.36502 0.87144 0.82136 0.92954 -0.03876 0.08914 -0.25429 1.17432 0.81401 0.75105 0.53337 0.88393 0.82735 0.93767 0.11879 0.19361 0.21952 1.17431 0.81397 0.75047 0.53017 0.89439 0.82432 0.93383 0.14214 0.19382 0.13599 1.17438 0.81409 0.75622 0.51440 0.88239 0.81242 0.92909 0.14254 0.16543 0.04502 1.17438 0.81406 0.75464 0.52689 0.87246 0.81096 0.94138 0.05247 0.17179 0.15150 1.17438 0.81412 0.75607 0.52172 0.88747 0.82351 0.91521 0.15632 0.20650 -0.01308 0.51784 0.18346 0.51804 0.18201 0.51807 0.19859 0.51222 0.20857 0.51304 0.21603 0.51796 0.19914 0.50562 0.16255 0.51570 0.22397 0.51476 0.21694 0.51082 0.20930 0.51968 0.21764 0.50995 0.22357 0.51013 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.91159 -18.86572 -18.81763 -14.27160 -10.13000 -10.11227 -10.11108 -10.09609 -10.09413 -10.09232 -10.05344 -10.05232 -10.04770 -10.04362 -10.00666 -10.00175 -9.97898 -9.97519 -9.97029 -9.96307 -9.96289 -9.96275 -9.96258 -9.96086 -1.11210 -1.07975 -1.03685 -0.98532 -0.91121 -0.86391 -0.85641 -0.83973 -0.82066 -0.80848 -0.78831 -0.76941 -0.74579 -0.73164 -0.72470 -0.70904 -0.69186 -0.67500 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85921 0.94942 0.92439 0.96226 1.26808 1.17590 0.16505 0.47378 0.37567 1.13253 0.85914 0.97751 0.85994 1.30916 1.01377 1.05441 0.43284 0.36203 0.21665 1.13235 0.85950 0.94625 0.90705 1.15234 1.22111 1.06357 0.37229 0.47378 0.31328 1.15953 0.83076 0.83206 0.78648 0.98404 1.00001 0.98614 0.16099 0.18812 0.17251 1.17450 0.81390 0.73650 0.60672 0.84803 0.92485 0.76881 0.02438 0.19159 -0.00365 1.17449 0.81394 0.73729 0.59723 0.92653 0.70265 0.91364 0.11791 0.01036 0.07822 1.17426 0.81422 0.72118 0.65341 0.94637 0.83700 0.88644 0.27328 0.08417 0.11903 1.17426 0.81422 0.72138 0.65268 0.94805 0.89134 0.82983 0.28618 0.13905 0.05358 1.17424 0.81413 0.72096 0.66349 0.85187 0.88203 0.95223 0.06933 0.10143 0.31497 1.17423 0.81413 0.72070 0.67155 0.83304 0.92862 0.92403 0.04692 0.24309 0.21027 1.17441 0.81408 0.73874 0.56246 0.74379 0.89568 0.90871 -0.02091 0.07394 0.09221 1.17426 0.81423 0.73700 0.71388 0.98527 0.94918 0.74836 0.20048 0.19935 0.06338 1.17428 0.81418 0.73728 0.70933 0.72211 0.96946 0.98513 0.04538 0.20547 0.20469 1.17473 0.81381 0.81014 0.27935 0.85302 0.71084 0.84411 0.04258 0.15351 0.06873 1.17422 0.81410 0.72225 0.67724 0.85546 0.93720 0.90204 0.08580 0.22632 0.16585 1.17426 0.81423 0.72124 0.64890 0.83208 0.93797 0.89858 0.04073 0.20307 0.11392 1.17431 0.81399 0.71963 0.65054 0.86173 0.87126 0.89461 0.04018 0.04930 0.15115 1.17444 0.81418 0.74189 0.63189 0.96710 0.82600 0.78045 0.25689 0.08835 0.09844 1.17441 0.81392 0.75262 0.41079 0.87906 0.78767 0.90955 -0.09217 0.14098 -0.26190 1.17439 0.81404 0.75147 0.55696 0.89338 0.79011 0.92828 0.09172 0.21834 0.22001 1.17437 0.81403 0.74906 0.55277 0.91116 0.79191 0.91526 0.13252 0.27925 0.09801 1.17442 0.81413 0.75635 0.52759 0.90264 0.77974 0.91884 0.10982 0.22610 0.01285 1.17442 0.81411 0.75476 0.53859 0.89055 0.77387 0.93820 0.01233 0.19480 0.15590 1.17442 0.81416 0.75592 0.54048 0.91060 0.78067 0.91079 0.13756 0.20679 0.00646 0.51447 0.19392 0.51488 0.19132 0.51449 0.20287 0.50994 0.21726 0.51063 0.22413 0.51433 0.20313 0.50505 0.18866 0.51141 0.23395 0.51100 0.22383 0.50772 0.21613 0.51334 0.21824 0.50701 0.22749 0.50704 0.22823 0.51087 0.20225 0.50737 0.22713 0.51088 0.20311 0.50723 0.22861 0.50480 0.22497 0.50501 0.24600 0.51127 0.25441 0.51003 0.25774 0.51381 0.29267 0.51456 0.26422 0.51923 0.27365 0.51620 0.25104 0.51673 0.23216 0.48430 0.15225 0.51522 0.25045 0.51541 0.25101 0.51477 0.24655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N 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 H H H -0.286197 -0.217974 -0.441523 -0.100632 -0.085637 -0.072269 -0.509358 -0.510554 -0.544674 -0.566577 0.016891 -0.585401 -0.567307 0.249171 -0.560463 -0.384978 -0.226709 -0.379627 0.485067 -0.438704 -0.418332 -0.222486 -0.247524 -0.237854 0.291612 0.293804 0.282638 0.272799 0.265240 0.282543 0.306294 0.254641 0.265172 0.276158 0.268411 0.265508 0.264730 0.286878 0.265502 0.286011 0.264152 0.270228 0.248990 0.234318 0.232230 0.193526 0.221220 0.207123 0.232761 0.251113 0.363454 0.234328 0.233581 0.238687 1.00000 8.58806848e+00 -1.40123365e+00 1.21740836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.8287 -3.5616 3.0943 22.3327 27.6202 -139.6184 -127.9172 -10.3597 6.9438 -3.7667 107.5920 -59.6466 -47.9454 -10.3597 6.9438 -3.7667 654.4554 -16.8976 1.7375 78.7683 -121.6485 33.5231 12.0334 1.9345 4.8886 -7.5548 -11760.1924 -1198.3480 -1028.3573 36.6046 271.5062 250.5458 -58.2095 -109.0396 -57.5267 -3078.9151 -2782.8957 -350.0769 -113.6022 -51.3421 55.7015 0 -1058.9302717 9.283E-9 9.313E-6 79.9920176,-44.3457952,-35.6462224,-7.7022061,5.1625251,-2.8004233 C01 [X(C20H30N1O3)] 8.3360679 -1.3643541 1.187974 @ 0.000009163 -0.000002008 -0.000014584 -0.000009144 -0.000005426 -0.000021514 -0.000005208 -0.000001838 0.000025098 -0.000000969 -0.000007632 -0.000011924 0.000004068 0.000009896 0.000020057 0.000006220 -0.000006403 -0.000004145 0.000006075 -0.000000517 -0.000006823 -0.000001079 0.000018828 -0.000009643 0.000005197 -0.000005373 0.000000726 0.000024434 0.000010656 0.000016885 -0.000030259 -0.000004063 -0.000002425 -0.000011383 -0.000010044 0.000005198 0.000006567 -0.000004086 -0.000005648 0.000014367 0.000014679 0.000020155 -0.000041696 -0.000026730 -0.000012756 0.000022987 -0.000005450 -0.000002117 0.000008074 -0.000010636 0.000005372 -0.000002270 0.000021495 -0.000025212 0.000011779 0.000018304 -0.000002961 -0.000006366 -0.000010249 -0.000004417 -0.000021201 -0.000007232 -0.000005538 -0.000001738 -0.000002130 -0.000002991 0.000008019 0.000005902 0.000005177 -0.000004040 -0.000001873 0.000001973 0.000001516 -0.000000259 0.000002015 -0.000002191 0.000002898 0.000002103 0.000006164 0.000000761 0.000002829 0.000000945 0.000000255 0.000009506 -0.000003990 0.000003245 0.000002610 -0.000008216 0.000010164 0.000002462 0.000000468 0.000003213 -0.000001801 0.000001568 -0.000002414 -0.000003199 -0.000003210 -0.000006407 -0.000002294 -0.000002059 0.000002956 -0.000001011 0.000004006 -0.000001178 0.000000061 0.000005386 -0.000004372 0.000002877 -0.000001541 -0.000001641 -0.000005738 0.000000278 0.000006887 -0.000000388 -0.000003557 -0.000002429 0.000001268 -0.000008047 -0.000001691 0.000009240 -0.000003621 0.000001358 0.000004892 0.000000634 0.000009135 0.000014716 0.000006890 0.000010699 0.000002212 0.000000861 -0.000000014 -0.000004254 -0.000003159 -0.000004034 0.000003127 -0.000007045 -0.000010135 -0.000007856 0.000000268 0.000005277 0.000001093 0.000006942 0.000004399 0.000004155 -0.000000147 -0.000005111 0.000000779 0.000015117 -0.000004819 -0.000007598 -0.000002305 -0.000004801 0.000006932 0.000002092 0.000000708 0.000001092 0.000001724 -0.000000912 -0.000001984 0.000002632 0.000000189 -0.000005788 302.2188999999998 AuxInfo=1/0/N:12,13,24,22,23,20,21,16,7,8,15,9,10,18,19,17,5,6,11,14,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,15.3,20.3,21.4,23.1/rA:54OO1ON4CCCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s16;s3s17;s17;s19;s19;s20;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000131209 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 1 1 AuxInfo=1/0/N:12,13,24,22,23,20,21,16,7,8,15,9,10,18,19,17,5,6,11,14,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,15.3,20.3,21.4,23.1/rA:54OO1ON4CCCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s16;s3s17;s17;s19;s19;s20;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30321.inp" -scrdir="/scratch/" chk=000131209-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 000131209 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000466 0.000092 0.073026 0.023544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.278708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.2482219843 300 696 300 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H30NO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:12,13,24,22,23,20,21,16,7,8,15,9,10,18,19,17,5,6,11,14,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,15.3,20.3,21.4,23.1/rA:54OO1ON4CCCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s16;s3s17;s17;s19;s19;s20;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s20;s21;s3;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7043554 0.0685574 0.0678156 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= 20910 NPrTT= 104790 LenC2= 15995 LenP2D= 48948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.02D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 280 281 282 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.47895092207 -1058.47445767126 0.004493250804 -1058.76356969235 -0.289112021090 -1058.66068751320 0.102882179152 -1058.90828715124 -0.247599638034 -1058.92873890252 -0.020451751281 -1058.92991812934 -0.001179226828 -1058.93005691097 -0.000138781627 -1058.93006516942 -0.000008258446 -1058.93011463136 -0.000049461946 -1058.93011840554 -0.000003774181 -1058.93011673538 0.000001670168 -1058.93011973100 -0.000002995625 -1058.93011982466 -0.000000093657 -1058.93011982989 -0.000000005229 -1058.93011983038 -0.000000000495 -1058.93011983047 -0.000000000090 -1058.93011983 17 1.053532367328e+03 -6.533873713157e+03 2.377163004014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 402653184 MDV= 402467363 LenX= 402467363 LenY= 402376922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652340 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= 630000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.88D+02 6.96D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 7.66D+01 2.95D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.72D-01 4.39D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.23D-05 4.77D-04. 80 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 8.53D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 8.54D-13 7.60D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 5.76D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 733 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.622 21.939 185.759 -7.289 16.176 191.020 396.097 49.149 338.381 -16.801 55.895 363.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8887.200S 2017-07-16T19:44:30.000+02:00 -18.91159 -18.86572 -18.81762 -14.27159 -10.13000 -10.11226 -10.11106 -10.09609 -10.09414 -10.09231 -10.05343 -10.05231 -10.04769 -10.04360 -10.00666 -10.00174 -9.97897 -9.97520 -9.97028 -9.96306 -9.96289 -9.96275 -9.96258 -9.96086 -1.11209 -1.07975 -1.03685 -0.98531 -0.91121 -0.86391 -0.85640 -0.83973 -0.82066 -0.80848 -0.78831 -0.76941 -0.74579 -0.73164 -0.72470 -0.70904 -0.69186 -0.67500 -0.64994 -0.63742 -0.62938 -0.61494 -0.60320 -0.59742 -0.58666 -0.57753 -0.57169 -0.55327 -0.54098 -0.53375 -0.53045 -0.52843 -0.52235 -0.51893 -0.51542 -0.51045 -0.50767 -0.50415 -0.50289 -0.49326 -0.47984 -0.47755 -0.46970 -0.46489 -0.45848 -0.45733 -0.44904 -0.44441 -0.43773 -0.43675 -0.43145 -0.42590 -0.41406 -0.40964 -0.39794 -0.38238 -0.37996 -0.37255 -0.36412 -0.35560 -0.35252 -0.33190 -0.33025 -0.28623 -0.28349 -0.27295 -0.14894 -0.12647 -0.09853 -0.09777 -0.09548 -0.08992 -0.08434 -0.07414 -0.06176 -0.05337 -0.04541 -0.03612 -0.03563 -0.02816 -0.01994 -0.01488 -0.00965 -0.00661 0.00013 0.00680 0.01409 0.02376 0.02694 0.02884 0.03378 0.03559 0.03597 0.04066 0.04329 0.04576 0.05213 0.05679 0.05925 0.06467 0.07051 0.07661 0.07959 0.08026 0.08472 0.08697 0.08992 0.09413 0.09856 0.10167 0.10879 0.11859 0.12259 0.12401 0.13371 0.13875 0.14305 0.14573 0.14929 0.15703 0.15959 0.16269 0.16838 0.16941 0.17144 0.17620 0.17834 0.18457 0.18687 0.19572 0.20137 0.20922 0.21351 0.22322 0.22877 0.23966 0.24453 0.24962 0.25592 0.26098 0.26353 0.26870 0.27126 0.27419 0.27638 0.28455 0.29114 0.29890 0.30257 0.30510 0.30715 0.31987 0.32132 0.32697 0.33366 0.33512 0.34229 0.34958 0.35228 0.35745 0.36286 0.36514 0.36913 0.38392 0.38865 0.39063 0.39894 0.41522 0.41778 0.42875 0.43427 0.43726 0.44234 0.44336 0.46834 0.47965 0.49451 0.51889 0.52803 0.54557 0.56100 0.56811 0.57340 0.58465 0.59278 0.61490 0.63342 0.65320 0.66120 0.67917 0.68604 0.70543 0.71631 0.72525 0.73429 0.75075 0.75738 0.77452 0.78579 0.80001 0.81020 0.81880 0.83108 0.84626 0.85126 0.86230 0.86525 0.87038 0.87382 0.89137 0.90455 0.90926 0.91145 0.91412 0.92511 0.93678 0.94679 0.97127 0.97827 0.99073 0.99340 1.00269 1.00469 1.02325 1.02963 1.03422 1.04345 1.05358 1.06234 1.06957 1.07777 1.09170 1.09706 1.10058 1.12949 1.13030 1.14536 1.15898 1.18994 1.20441 1.25982 1.27266 1.28330 1.32074 1.32675 1.38887 1.40120 1.41710 1.44944 1.59008 1.60233 1.69420 22.25501 22.28820 22.33718 22.39186 22.41619 22.43170 22.44804 22.44950 22.46507 22.49759 22.51206 22.52165 22.52747 22.53202 22.54475 22.58934 22.59832 22.62373 22.64768 22.72347 31.30667 41.42441 41.43205 41.44871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N 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 H H H -0.286186 -0.217990 -0.441535 -0.100378 -0.085385 -0.072627 -0.509588 -0.510454 -0.544650 -0.565996 0.016826 -0.585590 -0.567388 0.249146 -0.560397 -0.384918 -0.226729 -0.379565 0.485006 -0.438718 -0.418176 -0.222524 -0.247557 -0.237834 0.291561 0.293815 0.282690 0.272827 0.265255 0.282501 0.306209 0.254594 0.265051 0.276057 0.268370 0.265517 0.264778 0.286925 0.265503 0.286003 0.264157 0.270213 0.248961 0.234300 0.232190 0.193517 0.221215 0.207092 0.232789 0.251064 0.363451 0.234348 0.233583 0.238670 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.286186 -0.217990 -0.078084 -0.100378 0.206177 0.221189 0.045929 0.037302 0.016154 -0.024888 0.285197 0.231630 0.248275 0.249146 -0.041223 0.081572 -0.033212 0.048741 0.485006 -0.205929 -0.167112 0.011823 -0.013974 0.000836 1.00000 8.40455993e+00 -1.27688078e-01 1.45478349e+00 2.84621817e+02 2.19390916e+01 1.85758648e+02 -7.28886364e+00 1.61759813e+01 1.91019524e+02 -28.3287 -6.4835 -1.2909 -0.0007 -0.0005 0.0011 6.1728 16.9295 27.1923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.0535 15.1187 26.6937 42.1700 44.1800 52.0153 66.0025 75.4908 91.3594 130.0699 134.9853 147.3470 174.7338 191.1097 221.5710 224.1142 244.7342 270.6106 281.7935 291.3724 315.6670 332.4626 363.7487 373.9561 378.5297 384.6711 408.8188 413.6532 421.7143 465.6044 478.6269 506.6204 523.6565 545.7929 553.0807 559.5089 615.2358 632.8552 644.9657 663.4850 672.5601 709.2325 745.0287 747.0076 768.6916 802.7237 807.0212 815.4476 852.5645 856.5457 865.2943 871.8453 880.7458 889.3639 908.3550 914.4019 920.1125 948.4958 969.4808 979.3563 981.1912 982.4825 989.9684 1000.4576 1000.9538 1012.1845 1027.5729 1030.1678 1039.6230 1050.3861 1062.7852 1074.7901 1082.9558 1087.8702 1091.1173 1103.4085 1124.5902 1156.0337 1160.0151 1163.1078 1163.7726 1166.3786 1176.4138 1189.6841 1191.4300 1200.8965 1210.3019 1227.2559 1228.8325 1249.5095 1255.9072 1269.8438 1278.5605 1294.8935 1298.6581 1307.1966 1312.2172 1318.1288 1322.7229 1325.2301 1334.2766 1337.1690 1345.0519 1354.3106 1370.7619 1372.6106 1376.5508 1382.7164 1415.8129 1432.7061 1441.0074 1446.4212 1457.3946 1459.9239 1463.1648 1469.9118 1477.2770 1479.8159 1484.0486 1493.4927 1496.5804 1511.9938 1515.5037 1590.0918 1611.3023 1658.3488 2961.0663 2981.9735 2987.3074 3012.9444 3015.7865 3022.8256 3025.4071 3030.9009 3034.1592 3034.5743 3037.8810 3044.9862 3059.9930 3062.5756 3067.3586 3078.0272 3078.4394 3081.1794 3092.7123 3110.9729 3114.8103 3126.5884 3130.2029 3137.4844 3139.8931 3149.4871 3167.4905 3172.6785 3183.3767 3543.3408 3.9239 4.6049 4.4715 4.0231 3.4099 5.5016 4.5197 4.4675 3.5251 1.1832 4.4721 4.2428 3.0015 2.0443 1.3770 3.0511 4.1194 2.8734 2.4004 2.5254 4.1726 4.1206 2.3109 1.5893 2.0176 2.9242 2.5018 2.1789 2.5149 3.6894 2.2009 3.5288 2.9449 2.7126 3.9810 3.5687 6.0736 3.4057 3.0763 3.8963 5.8948 1.6989 2.9741 2.6535 1.9038 1.7011 2.0398 2.6193 2.6083 1.2564 3.2368 3.3005 1.5020 3.2462 3.3559 2.9556 1.4599 2.5429 1.9134 1.3980 2.1728 3.8048 5.8443 2.2294 1.3440 1.8181 2.2377 1.5782 2.1154 3.1718 2.4424 1.9871 2.0971 1.3355 1.9963 1.9915 1.2082 1.8784 1.4555 1.2811 1.3425 1.6182 1.0574 1.4864 1.1201 1.4340 1.5392 1.4434 1.3008 1.4845 1.4993 1.3713 1.8432 1.4446 1.4316 1.5647 1.1527 1.3265 1.3927 1.4100 1.3882 1.3751 1.3807 1.4481 1.3132 1.3505 1.5774 4.7299 1.1326 1.0867 2.1287 1.1592 1.0542 1.0557 1.0976 1.1109 1.0561 1.0557 2.1345 1.0740 1.0619 1.0811 1.0590 5.9422 6.0909 9.9630 1.0791 1.0680 1.0612 1.0606 1.0822 1.0642 1.0624 1.0364 1.0358 1.0965 1.0631 1.0658 1.0862 1.0993 1.0887 1.1016 1.1029 1.1017 1.1037 1.1041 1.0884 1.0858 1.1047 1.1044 1.0906 1.0957 1.1014 1.1015 1.1006 1.0658 0.0008 0.0006 0.0019 0.0042 0.0039 0.0088 0.0116 0.0150 0.0173 0.0118 0.0480 0.0543 0.0540 0.0440 0.0398 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