Gaussian 09 GINC-KIMIK2068 CBGUSER 000213365 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 407.7649999999997 0 1 AuxInfo=1/0/N:29,28,27,26,23,24,19,20,9,10,11,12,13,18,14,25,17,16,22,21,15,8,1,6,7,4,5,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.3,26.1/rA:52ClSOO1ONNCCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s8;s6s9;s6s10;s6;s2;s4s7s14;s3s13;s7;s5s16;s17;s17;s3;s5s21;s19;s20;s1s23s24;s21;s22;s26;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;s19;s20;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31205.inp" -scrdir="/scratch/" chk=000213365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213365 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 28 29 25 8 14 16 21 15 18 22 11 12 13 8 15 17 9 10 11 30 31 12 32 33 34 35 36 37 16 38 39 15 40 41 18 42 19 20 43 44 23 45 24 46 22 26 27 25 47 25 48 28 49 29 50 29 51 52 1.7237 1.8618 1.8036 1.4671 1.3851 1.2106 1.4545 1.3859 1.5006 1.5002 1.4958 1.4894 1.4228 1.4452 1.5305 1.5273 1.5351 1.1076 1.1183 1.5364 1.1138 1.1095 1.1129 1.1131 1.1124 1.1134 1.5383 1.1131 1.1127 1.5057 1.1094 1.111 1.5311 1.1117 1.4102 1.4071 1.1031 1.1062 1.3939 1.0936 1.3954 1.0957 1.4139 1.3968 1.3966 1.398 1.0913 1.3962 1.0908 1.3994 1.0875 1.3994 1.0879 1.3991 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 18 11 11 12 8 8 15 2 2 2 7 7 9 8 8 8 11 11 30 8 8 8 12 12 32 6 6 6 9 9 34 6 6 6 10 10 36 6 6 6 16 16 38 2 2 2 15 15 40 4 4 7 3 3 3 13 13 18 7 7 19 5 5 5 16 16 43 17 17 23 17 17 24 3 3 22 5 5 21 19 19 25 20 20 25 1 1 23 21 21 28 22 22 29 26 26 29 27 27 28 2 3 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 21 22 12 13 13 15 17 17 7 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 7 14 14 13 18 42 18 42 42 19 20 20 16 43 44 43 44 44 23 45 45 24 46 46 22 26 26 21 27 27 25 47 47 25 48 48 23 24 24 28 49 49 29 50 50 29 51 51 28 52 52 95.3268 113.9022 113.2704 110.7653 111.0674 111.0633 117.994 120.9069 121.034 103.0013 107.9251 107.4508 112.3815 112.7858 112.5973 111.5676 111.4631 109.1536 109.9588 109.0713 105.415 111.6325 109.6667 111.241 108.8949 109.9083 105.2795 109.4388 108.1983 113.0204 109.0842 110.4302 106.5449 109.4271 113.0649 108.1201 110.5665 108.8385 106.6842 107.6084 114.3659 110.972 109.2386 109.2614 105.3174 106.7323 111.6664 110.4478 111.189 110.7022 106.1649 122.5176 124.5533 112.9291 102.3956 109.9564 106.4007 113.241 112.9792 111.251 119.4736 120.4583 120.068 110.0777 107.9367 102.7113 112.7184 112.4213 110.424 119.8966 120.3975 119.6876 120.0301 120.6172 119.351 122.3132 117.0545 120.6234 122.0558 117.349 120.5717 119.1818 120.316 120.5021 119.0906 120.3517 120.5567 119.1361 119.1367 121.7271 118.4922 119.9001 121.6075 118.5333 119.8396 121.6271 120.8928 119.3092 119.7976 120.8764 119.3186 119.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 21 21 21 16 16 22 22 22 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 17 17 17 8 8 17 17 8 8 15 15 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 9 9 9 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 2 2 40 40 41 41 3 3 3 13 13 13 42 42 42 7 7 20 20 7 7 19 19 17 17 45 45 17 17 46 46 3 3 26 26 3 3 22 22 5 5 21 21 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 26 26 51 51 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 8 8 8 14 14 14 16 16 16 21 21 18 18 18 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 15 15 15 15 17 17 17 17 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 7 9 10 15 40 41 13 18 42 22 26 16 43 44 21 27 9 34 35 9 34 35 10 36 37 10 36 37 16 38 39 16 38 39 2 9 10 2 9 10 4 14 4 14 19 20 19 20 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 3 18 42 3 18 42 3 18 42 4 7 4 7 4 7 5 43 44 5 43 44 5 43 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 5 27 5 27 28 49 28 49 29 50 29 50 1 24 1 24 1 23 1 23 29 51 29 51 28 52 28 52 27 52 27 52 -17.8993 101.1403 -137.1896 17.7595 -103.9456 138.1607 164.3594 43.72 -76.8665 -15.3364 165.7437 47.7887 -75.6135 167.7056 -19.2565 162.4993 -62.2673 178.9821 61.2472 173.8177 55.0671 -62.6678 62.192 -61.5219 -179.4047 -173.8907 62.3954 -55.4874 -87.2277 34.3224 153.2804 149.0272 -89.4226 29.5354 14.06 -101.8326 129.5795 -163.0335 81.074 -47.5139 178.4977 -1.5848 -4.4127 175.5048 140.3016 -39.6377 -36.7031 143.3576 68.2412 -55.1122 -171.1467 -178.8716 57.775 -58.2595 -50.1851 -173.5386 70.427 -68.5521 170.6716 54.6208 178.6278 57.8514 -58.1994 50.1521 -70.6242 173.3249 55.4343 173.634 -69.5949 179.6381 -62.1623 54.6088 -65.2259 52.9737 169.7448 -55.3938 69.7784 -173.3489 65.8319 -168.9959 -52.1233 -179.321 -54.1488 62.7238 175.9469 -65.7135 61.9173 51.2519 169.5916 -62.7777 -63.4775 54.8622 -177.5071 167.5084 -12.4071 -70.4849 109.5996 47.2705 -132.645 -61.0852 59.4791 -174.9291 -174.9437 -54.3793 71.2125 56.5292 177.0936 -57.3146 -179.5488 2.0121 0.3907 -178.0484 179.153 -1.3336 -0.786 178.7275 0.3121 -179.6052 178.7624 -1.1549 0.4668 -179.8952 -179.0528 0.5852 1.8139 -179.9974 -179.3039 -1.1152 179.6188 -0.5487 0.6796 -179.488 178.8618 -1.2243 0.5901 -179.496 179.5133 -0.6406 -0.5696 179.2765 -179.9049 0.249 0.4579 -179.3882 0.2503 -179.9924 -179.5791 0.1782 0.3396 -179.9356 -179.5727 0.1521 -0.7717 179.5048 179.4722 -0.2513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 26106 NPrTT= 130981 LenC2= 20105 LenP2D= 60248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 5.91D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00145 0.00407 0.00500 0.00545 0.00695 0.00783 0.00842 0.00852 0.01067 0.01389 0.01609 0.01861 0.01982 0.01994 0.02034 0.02083 0.02091 0.02099 0.02106 0.02113 0.02115 0.02120 0.02131 0.02145 0.02147 0.02165 0.02173 0.02203 0.02268 0.02498 0.03218 0.03792 0.04047 0.04352 0.04501 0.04761 0.04838 0.05024 0.05095 0.05130 0.05304 0.05493 0.05642 0.05937 0.05991 0.06061 0.07016 0.07244 0.07757 0.08071 0.08166 0.08453 0.08767 0.08924 0.09103 0.09441 0.09529 0.10084 0.10854 0.11164 0.11483 0.11990 0.12508 0.12992 0.13715 0.15049 0.15307 0.15864 0.15978 0.15996 0.15999 0.16005 0.16010 0.16044 0.16687 0.17049 0.17643 0.18971 0.19933 0.20959 0.21269 0.21924 0.22013 0.22194 0.22931 0.23361 0.23889 0.24247 0.24568 0.24999 0.25163 0.25426 0.26014 0.26522 0.27696 0.28165 0.28642 0.28664 0.29041 0.29350 0.30593 0.30932 0.31209 0.31868 0.32095 0.32204 0.32220 0.32265 0.32298 0.32355 0.32425 0.32501 0.32592 0.32682 0.32855 0.33005 0.33282 0.33336 0.33404 0.34084 0.34478 0.34659 0.34741 0.34919 0.34940 0.34971 0.35080 0.35275 0.35748 0.36290 0.38190 0.39371 0.39558 0.40468 0.41630 0.41908 0.42544 0.44156 0.44365 0.45332 0.45605 0.45804 0.45969 0.46449 0.46706 0.46927 0.48123 0.55796 0.85380 RFO step: Lambda=-1.31260606D-08. 1 2 3 0.00262946 0.00000409 0.00000000 0.00000219 0.00000106 0.00000106 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 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 3.44175 3.67882 3.55087 2.80769 2.67687 2.38172 2.79421 2.67388 2.80741 2.80621 2.80196 2.81520 2.64235 2.74130 2.92102 2.92154 2.91223 2.08712 2.09213 2.91312 2.09250 2.08740 2.08712 2.11658 2.11614 2.08841 2.90336 2.10808 2.09025 2.88818 2.08140 2.08135 2.89610 2.09570 2.67306 2.67267 2.09546 2.07848 2.66727 2.06844 2.66739 2.06821 2.68952 2.66388 2.66378 2.66185 2.06646 2.66173 2.06636 2.66776 2.06865 2.66726 2.06849 2.67696 2.06899 2.06900 1.61851 1.98095 1.96996 1.93340 1.96993 1.97551 2.11363 2.09541 2.07408 1.81983 1.90053 1.90031 1.96221 1.95956 1.91750 1.94269 1.91464 1.89544 1.91987 1.89182 1.89858 1.94412 1.89432 1.91483 1.89079 1.92062 1.89826 1.93295 1.90711 1.94062 1.90189 1.91061 1.86920 1.92896 1.95133 1.89620 1.90559 1.90566 1.87485 1.94070 1.97146 1.90158 1.88882 1.89334 1.86504 1.89962 1.92329 1.92335 1.90637 1.90618 1.90486 2.17065 2.13939 1.97314 1.84765 1.90937 1.88454 1.97638 1.94295 1.90020 2.09400 2.09505 2.09329 1.92377 1.90717 1.85302 1.92085 1.93304 1.92484 2.09996 2.08894 2.09413 2.10001 2.08899 2.09400 2.13114 2.05814 2.09390 2.13054 2.05889 2.09376 2.07199 2.10803 2.10313 2.07199 2.10795 2.10320 2.07722 2.07708 2.12886 2.09324 2.06793 2.12197 2.09358 2.06640 2.12316 2.09586 2.08786 2.09944 2.09571 2.08825 2.09919 0.00436 2.10231 -2.09040 0.00052 -2.08958 2.09041 2.92604 0.79084 -1.27470 -0.25073 2.88616 0.82733 -1.28564 2.92176 -0.27833 2.86575 -1.05456 3.13341 1.07383 2.99281 0.89759 -1.16198 1.05512 -1.07145 -3.13754 -2.99528 1.16132 -0.90477 -1.41538 0.71220 2.78191 2.65417 -1.50143 0.56828 -0.00951 -2.06550 2.04489 -3.13857 1.08862 -1.08417 -3.13202 0.01065 -0.00281 3.13987 1.61165 -1.57437 -1.51769 1.57947 1.16526 -0.96367 -3.03662 -3.11032 1.04393 -1.02902 -0.91452 -3.04345 1.16679 -1.16178 3.04121 0.96919 3.11544 1.03525 -1.03677 0.91813 -1.16207 3.04910 0.98819 3.08652 -1.15770 3.11409 -1.07077 0.96820 -1.09527 1.00306 3.04203 -0.99279 1.16051 -3.07761 1.08950 -3.04038 -0.99531 -3.12042 -0.96712 1.07795 2.98362 -1.20773 0.94008 0.80868 2.90052 -1.23486 -1.20877 0.88306 3.03087 3.13680 -0.00585 -1.04581 2.09472 1.03627 -2.10638 -1.10243 1.00234 3.13534 3.12456 -1.05385 1.07915 0.95333 3.05810 -1.09209 3.11972 -0.00290 0.02251 -3.10011 -3.12083 0.00052 -0.02365 3.09770 -0.00531 -3.13795 3.11725 -0.01539 0.00755 3.13926 -3.11375 0.01797 -0.02811 3.11094 3.11827 -0.02585 -3.12200 0.00994 0.01500 -3.13625 -3.12929 0.00231 0.01474 -3.13685 3.13873 -0.01111 -0.01179 3.12155 -3.13984 0.01000 0.01161 -3.12174 0.00684 3.14081 -3.12480 0.00918 0.00709 3.14048 -3.12417 0.00922 -0.01798 3.13186 3.13128 -0.00206 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00002 0.00004 -0.00002 0.00003 -0.00006 0.00005 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00003 -0.00003 0.00002 0.00004 -0.00008 0.00000 -0.00002 -0.00014 0.00015 -0.00005 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00008 -0.00002 -0.00004 0.00005 0.00001 0.00009 -0.00011 0.00002 -0.00005 -0.00001 0.00004 0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00273 0.00258 0.00262 -0.00277 -0.00261 -0.00262 -0.00055 -0.00050 -0.00054 0.00053 0.00053 0.00038 0.00037 0.00033 -0.00042 -0.00044 0.00001 0.00007 0.00012 -0.00011 -0.00005 0.00000 0.00008 0.00015 0.00009 0.00019 0.00026 0.00020 -0.00021 -0.00015 -0.00015 -0.00031 -0.00024 -0.00025 -0.00221 -0.00209 -0.00200 -0.00208 -0.00197 -0.00188 0.00033 0.00019 0.00020 0.00006 -0.00139 -0.00135 -0.00126 -0.00123 0.00034 0.00036 0.00044 0.00029 0.00031 0.00038 0.00021 0.00023 0.00031 -0.00009 -0.00009 -0.00009 -0.00024 -0.00024 -0.00024 -0.00010 -0.00009 -0.00010 -0.00015 -0.00019 -0.00025 -0.00020 -0.00024 -0.00030 -0.00017 -0.00021 -0.00027 -0.00005 -0.00010 -0.00004 -0.00005 -0.00011 -0.00005 -0.00005 -0.00011 -0.00005 0.00076 0.00079 0.00081 0.00074 0.00077 0.00079 0.00077 0.00079 0.00081 0.00192 0.00206 0.00171 0.00185 0.00172 0.00186 0.00007 0.00005 0.00008 0.00014 0.00012 0.00015 0.00009 0.00008 0.00011 -0.00008 -0.00005 -0.00011 -0.00008 0.00016 0.00020 0.00020 0.00023 -0.00003 0.00007 -0.00006 0.00004 -0.00014 -0.00005 -0.00017 -0.00008 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00011 0.00009 0.00002 -0.00001 -0.00003 -0.00001 -0.00012 -0.00010 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 3.44173 3.67870 3.55087 2.80768 2.67687 2.38173 2.79423 2.67388 2.80735 2.80620 2.80194 2.81512 2.64233 2.74131 2.92105 2.92162 2.91224 2.08713 2.09213 2.91308 2.09249 2.08742 2.08712 2.11661 2.11613 2.08840 2.90339 2.10808 2.09024 2.88820 2.08139 2.08139 2.89612 2.09570 2.67306 2.67266 2.09546 2.07845 2.66725 2.06844 2.66737 2.06821 2.68952 2.66387 2.66377 2.66187 2.06647 2.66174 2.06637 2.66776 2.06865 2.66727 2.06849 2.67697 2.06900 2.06900 1.61850 1.98105 1.96990 1.93341 1.96997 1.97556 2.11361 2.09545 2.07406 1.81987 1.90046 1.90046 1.96209 1.95957 1.91749 1.94275 1.91458 1.89539 1.91985 1.89188 1.89857 1.94416 1.89431 1.91482 1.89077 1.92060 1.89828 1.93299 1.90709 1.94066 1.90184 1.91066 1.86915 1.92892 1.95132 1.89621 1.90557 1.90569 1.87490 1.94073 1.97144 1.90160 1.88887 1.89326 1.86504 1.89961 1.92315 1.92350 1.90633 1.90623 1.90486 2.17063 2.13942 1.97313 1.84757 1.90944 1.88452 1.97634 1.94300 1.90022 2.09408 2.09494 2.09331 1.92372 1.90716 1.85306 1.92090 1.93300 1.92486 2.09994 2.08895 2.09414 2.10001 2.08893 2.09406 2.13117 2.05811 2.09390 2.13052 2.05892 2.09375 2.07201 2.10805 2.10310 2.07199 2.10798 2.10318 2.07723 2.07708 2.12884 2.09324 2.06793 2.12197 2.09359 2.06639 2.12316 2.09586 2.08786 2.09944 2.09570 2.08827 2.09918 0.00708 2.10490 -2.08778 -0.00225 -2.09219 2.08779 2.92549 0.79034 -1.27524 -0.25020 2.88669 0.82771 -1.28527 2.92209 -0.27875 2.86530 -1.05456 3.13347 1.07395 2.99270 0.89755 -1.16198 1.05521 -1.07131 -3.13745 -2.99509 1.16158 -0.90457 -1.41559 0.71205 2.78176 2.65386 -1.50167 0.56803 -0.01172 -2.06760 2.04289 -3.14065 1.08665 -1.08605 -3.13169 0.01084 -0.00260 3.13993 1.61027 -1.57572 -1.51896 1.57825 1.16561 -0.96331 -3.03618 -3.11003 1.04424 -1.02863 -0.91430 -3.04321 1.16710 -1.16188 3.04112 0.96910 3.11520 1.03501 -1.03701 0.91803 -1.16216 3.04901 0.98804 3.08633 -1.15794 3.11389 -1.07100 0.96791 -1.09545 1.00284 3.04176 -0.99284 1.16041 -3.07765 1.08945 -3.04049 -0.99536 -3.12047 -0.96722 1.07791 2.98439 -1.20695 0.94089 0.80943 2.90128 -1.23407 -1.20801 0.88385 3.03168 3.13872 -0.00379 -1.04410 2.09657 1.03799 -2.10452 -1.10236 1.00240 3.13542 3.12470 -1.05373 1.07930 0.95342 3.05818 -1.09198 3.11965 -0.00295 0.02240 -3.10019 -3.12067 0.00071 -0.02345 3.09793 -0.00535 -3.13789 3.11719 -0.01535 0.00741 3.13921 -3.11392 0.01789 -0.02817 3.11091 3.11822 -0.02588 -3.12196 0.00996 0.01504 -3.13623 -3.12925 0.00233 0.01475 -3.13685 3.13884 -0.01102 -0.01178 3.12155 -3.13987 0.01000 0.01149 -3.12184 0.00680 3.14079 -3.12481 0.00918 0.00709 3.14050 -3.12416 0.00925 -0.01796 3.13186 3.13128 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.013760 0.002629 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.814666e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 28 29 25 8 14 16 21 15 18 22 11 12 13 8 15 17 9 10 11 30 31 12 32 33 34 35 36 37 16 38 39 15 40 41 18 42 19 20 43 44 23 45 24 46 22 26 27 25 47 25 48 28 49 29 50 29 51 52 1.8213 1.9467 1.879 1.4858 1.4165 1.2603 1.4786 1.415 1.4856 1.485 1.4827 1.4897 1.3983 1.4506 1.5457 1.546 1.5411 1.1045 1.1071 1.5416 1.1073 1.1046 1.1045 1.12 1.1198 1.1051 1.5364 1.1155 1.1061 1.5284 1.1014 1.1014 1.5325 1.109 1.4145 1.4143 1.1089 1.0999 1.4115 1.0946 1.4115 1.0944 1.4232 1.4097 1.4096 1.4086 1.0935 1.4085 1.0935 1.4117 1.0947 1.4115 1.0946 1.4166 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 18 11 11 12 8 8 15 2 2 2 7 7 9 8 8 8 11 11 30 8 8 8 12 12 32 6 6 6 9 9 34 6 6 6 10 10 36 6 6 6 16 16 38 2 2 2 15 15 40 4 4 7 3 3 3 13 13 18 7 7 19 5 5 5 16 16 43 17 17 23 17 17 24 3 3 22 5 5 21 19 19 25 20 20 25 1 1 23 21 21 28 22 22 29 26 26 29 27 27 28 2 3 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 21 22 12 13 13 15 17 17 7 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 7 14 14 13 18 42 18 42 42 19 20 20 16 43 44 43 44 44 23 45 45 24 46 46 22 26 26 21 27 27 25 47 47 25 48 48 23 24 24 28 49 49 29 50 50 29 51 51 28 52 52 92.7341 113.5002 112.8703 110.7754 112.8685 113.1884 121.102 120.0582 118.836 104.2684 108.8922 108.8798 112.4261 112.2744 109.8644 111.3077 109.7009 108.6005 110.0002 108.393 108.7806 111.3898 108.5368 109.7119 108.3341 110.0436 108.7623 110.7499 109.2694 111.1894 108.9705 109.4699 107.0971 110.5213 111.8031 108.6443 109.1824 109.1865 107.4211 111.1938 112.9564 108.9524 108.2215 108.4804 106.8592 108.8404 110.1964 110.1998 109.2272 109.2161 109.1402 124.3693 122.5783 113.0524 105.8623 109.3986 107.9765 113.238 111.323 108.8737 119.9771 120.0374 119.9366 110.2239 109.2726 106.1703 110.0568 110.755 110.2854 120.3187 119.6873 119.9851 120.3219 119.6903 119.9776 122.1054 117.9226 119.9714 122.071 117.9654 119.9634 118.7163 120.7812 120.5005 118.716 120.7768 120.5048 119.0159 119.0079 121.9746 119.934 118.4835 121.5801 119.9533 118.396 121.6481 120.0839 119.6256 120.2891 120.0754 119.6482 120.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 21 21 21 16 16 22 22 22 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 17 17 17 8 8 17 17 8 8 15 15 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 9 9 9 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 2 2 40 40 41 41 3 3 3 13 13 13 42 42 42 7 7 20 20 7 7 19 19 17 17 45 45 17 17 46 46 3 3 26 26 3 3 22 22 5 5 21 21 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 26 26 51 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 8 8 8 14 14 14 16 16 16 21 21 18 18 18 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 15 15 15 15 17 17 17 17 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 7 9 10 15 40 41 13 18 42 22 26 16 43 44 21 27 9 34 35 9 34 35 10 36 37 10 36 37 16 38 39 16 38 39 2 9 10 2 9 10 4 14 4 14 19 20 19 20 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 3 18 42 3 18 42 3 18 42 4 7 4 7 4 7 5 43 44 5 43 44 5 43 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 5 27 5 27 28 49 28 49 29 50 29 50 1 24 1 24 1 23 1 23 29 51 29 51 28 52 28 52 27 52 27 0.2497 120.4536 -119.7712 0.0298 -119.7239 119.7719 167.6498 45.3118 -73.0349 -14.3658 165.3649 47.4023 -73.6618 167.4045 -15.9473 164.1953 -60.422 179.5309 61.5259 171.4753 51.4282 -66.5767 60.4541 -61.3898 -179.7681 -171.6172 66.5389 -51.8393 -81.0956 40.806 159.3918 152.0728 -86.0256 32.5602 -0.5447 -118.3446 117.1638 -179.8269 62.3732 -62.1184 -179.4517 0.6104 -0.1609 179.9012 92.3409 -90.2045 -86.9575 90.4971 66.7646 -55.2142 -173.9855 -178.2082 59.813 -58.9584 -52.3979 -174.3767 66.852 -66.5653 174.2484 55.5305 178.5014 59.3152 -59.4027 52.6048 -66.5814 174.7007 56.6189 176.8444 -66.3311 178.424 -61.3505 55.474 -62.7546 57.471 174.2954 -56.8829 66.4921 -176.3339 62.424 -174.2009 -57.027 -178.7868 -55.4118 61.7622 170.9489 -69.1979 53.8624 46.3341 166.1873 -70.7524 -69.2576 50.5955 173.6558 179.7254 -0.3354 -59.9207 120.0185 59.3742 -120.6867 -63.1645 57.43 179.6419 179.0243 -60.3812 61.8306 54.6216 175.2161 -62.572 178.7471 -0.1662 1.2899 -177.6234 -178.8106 0.0296 -1.3549 177.4853 -0.3045 -179.7915 178.6055 -0.8815 0.4323 179.8663 -178.4045 1.0294 -1.6107 178.2439 178.664 -1.4814 -178.8774 0.5695 0.8592 -179.6939 -179.295 0.1325 0.8445 -179.7281 179.8358 -0.6367 -0.6756 178.8518 -179.8994 0.5731 0.665 -178.8624 0.3918 179.9551 -179.0376 0.5257 0.4064 179.9364 -179.002 0.528 -1.0303 179.4426 179.4093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.7649999999997 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.0906 -2.2914 -1.0151 2.7332 -207.6971 -186.5659 -183.0195 4.3823 7.7942 -1.0970 -15.2696 5.8616 9.4080 4.3823 7.7942 -1.0970 285.7721 -64.1716 15.2133 68.3311 -17.5170 -45.9010 38.7268 -14.8241 24.4511 7.0660 -19908.0068 -5494.1176 -697.6453 -65.1011 662.3238 301.4336 -98.8543 66.8633 -98.4720 -4201.6216 -3666.2310 -1034.1827 40.0952 30.9225 -15.9407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.7649999999997 AuxInfo=1/0/N:29,28,27,26,23,24,19,20,9,10,11,12,13,18,14,25,17,16,22,21,15,8,1,6,7,4,5,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.3,26.1/rA:52ClSOO1ONNCCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s8;s6s9;s6s10;s6;s2;s4s7s14;s3s13;s7;s5s16;s17;s17;s3;s5s21;s19;s20;s1s23s24;s21;s22;s26;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;s19;s20;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2009422 0.0638697 0.0508740 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= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 26106 NPrTT= 130981 LenC2= 20036 LenP2D= 59746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 6.95D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 317 319 319 319 319 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2043.22202351578 -2043.15558320754 0.066440308247 -2043.48312662098 -0.327543413447 -2043.51371972569 -0.030593104710 -2043.67572654625 -0.162006820560 -2043.68288237155 -0.007155825291 -2043.68528267576 -0.002400304212 -2043.68560942551 -0.000326749756 -2043.68562630744 -0.000016881927 -2043.68571293875 -0.000086631310 -2043.68572195885 -0.000009020102 -2043.68571842782 0.000003531031 -2043.68572324625 -0.000004818428 -2043.68572334098 -0.000000094730 -2043.68572334430 -0.000000003320 -2043.68572334466 -0.000000000359 -2043.68572334462 0.000000000035 -2043.68572334467 -0.000000000045 -2043.68572334 18 2.036719232827e+03 -1.077764092245e+04 3.709048186377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394590 IEndB= 394590 NGot= 402653184 MDV= 402399491 LenX= 402399491 LenY= 402275146 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. 4.29076142e-01 -9.01516210e-01 -3.99370610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010873495 0.045428220 -0.002424539 0.023768258 -0.033511155 -0.022244037 -0.002131005 -0.009156547 -0.004095230 -0.069453717 0.010152435 0.021854496 -0.005113398 0.011630405 0.005448771 0.000822712 -0.017483408 -0.009114962 -0.000544834 -0.000455801 -0.002297732 -0.011147755 0.007918036 0.005950902 0.007497305 0.010952962 0.013250516 -0.000694257 0.013462606 -0.010927229 0.005774398 0.010359532 0.002917912 0.003181295 0.009821354 0.000677956 -0.006154448 0.009476770 0.005597457 -0.013423925 -0.016162186 0.011406840 0.054436510 0.005847209 -0.015967410 -0.002930858 -0.011148895 -0.008300953 0.001666833 -0.016253527 0.002267775 -0.013626636 0.006290329 0.005715029 -0.005107135 -0.008926332 -0.002673195 0.007217760 -0.002148151 0.002822816 0.007658077 0.001554147 -0.001150793 0.005849275 0.000671763 0.003324022 -0.006004940 0.000691685 -0.002025647 0.005862513 0.003387097 0.002017151 0.004914608 -0.022433218 0.001150981 0.003789004 0.001445778 0.000126078 0.003486948 0.000468006 0.001053692 0.011155236 -0.007333841 -0.000617093 0.007528413 0.010508514 0.003025647 -0.001944329 -0.001969512 -0.003371907 0.005727111 -0.012128876 -0.002714988 0.002948383 -0.004873402 0.002088974 0.000112435 -0.003001875 0.004422233 -0.003115180 -0.000736962 -0.003107288 -0.000870319 -0.001716508 -0.003627019 0.000314845 -0.003749850 0.001695321 -0.001390363 -0.002097186 0.004242816 -0.001878453 -0.000093534 0.002579075 -0.002282328 0.003482314 0.004683212 -0.001257666 0.004557074 -0.001024608 0.002524678 0.006457937 0.001099422 -0.005017283 0.003225417 -0.002659481 -0.001737027 -0.005151698 -0.004116322 -0.000251714 -0.007953303 -0.005080897 0.001968151 0.001653820 -0.000241781 -0.005792463 0.005673899 -0.001916971 -0.001280371 0.001003456 -0.000781927 0.001053831 0.001868649 0.000502666 -0.000690479 -0.004275049 -0.000956212 -0.002259591 0.003454280 0.000496416 0.004251632 -0.001268404 0.000192777 0.003463760 0.002585525 0.000827268 0.069453717 0.010864296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2043.71219248488 -2043.71220805559 -0.000015570711 -2043.71220809000 -0.000000034405 -2043.71220812943 -0.000000039435 -2043.71220814084 -0.000000011407 -2043.71220814413 -0.000000003294 -2043.71220814427 -0.000000000141 -2043.71220814426 0.000000000010 -2043.71220814 8 2.035521548460e+03 -1.070005888456e+04 3.671002613692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394590 IEndB= 394590 NGot= 402653184 MDV= 402399491 LenX= 402399491 LenY= 402275146 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 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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1.17435 0.81410 0.74905 0.55761 0.89597 0.94371 0.78777 0.05402 0.15148 0.24300 1.17435 0.81410 0.74892 0.56263 0.90458 0.93394 0.78964 0.03892 0.17167 0.24091 1.17440 0.81418 0.75293 0.52553 0.92705 0.90617 0.77586 0.13550 -0.02931 0.24527 1.17440 0.81419 0.75310 0.52359 0.91377 0.91859 0.77653 0.07523 0.02747 0.24828 0.51055 0.26651 0.51062 0.26058 0.51048 0.26283 0.51058 0.26817 0.51786 0.26572 0.50881 0.27758 0.50920 0.28218 0.51653 0.26272 0.50965 0.26692 0.51355 0.27150 0.50503 0.20696 0.50508 0.20740 0.51594 0.24049 0.51103 0.27899 0.51072 0.23791 0.51240 0.23829 0.51256 0.23662 0.51068 0.22972 0.51065 0.22930 0.51163 0.24029 0.51146 0.23948 0.51572 0.25599 0.51572 0.25565 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 Cl S O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.042774 0.179069 -0.287873 -0.229597 -0.259651 -0.086192 -0.254471 -0.200487 -0.369021 -0.364057 -0.389063 -0.398300 -0.399251 -0.748271 0.219974 -0.064547 0.426811 -0.325607 -0.296863 -0.300568 0.233672 0.249245 -0.216419 -0.214763 -0.109307 -0.371046 -0.379650 -0.227578 -0.225136 0.222941 0.228802 0.226687 0.221249 0.216417 0.213614 0.208622 0.220755 0.223423 0.214945 0.288006 0.287521 0.243561 0.209980 0.251366 0.249304 0.250818 0.259601 0.260056 0.248071 0.249062 0.228291 0.228632 0.00000 5.53204541e-01 -6.02065436e-01 -4.11518054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4061 -1.5303 -1.0460 2.3266 -216.6735 -190.0623 -174.2484 1.2734 8.4574 0.9827 -23.0121 3.5991 19.4130 1.2734 8.4574 0.9827 419.4418 -61.2234 -3.2632 60.8011 -6.1323 -33.1415 -4.9038 -1.8421 6.2248 4.9078 -20677.2081 -5855.9038 -876.3407 -34.3400 1007.4165 220.3878 -109.9094 374.3444 -85.7818 -4168.7124 -3516.9543 -1081.1150 6.8904 159.5705 -97.7520 0 -2043.7122081 6.626E-9 6.29E-6 -17.1089236,2.6758161,14.4331075,0.9467668,6.2878631,0.7306156 C01 [X(C22H23Cl1N2O3S1)] 0.5532045 -0.6020654 -0.4115181 @ -0.000001558 0.000002190 0.000005656 0.000006018 0.000011562 0.000008185 -0.000002591 -0.000000934 0.000005285 -0.000013320 0.000014649 -0.000000664 -0.000002703 -0.000000312 0.000005897 -0.000006515 0.000005800 0.000002279 -0.000001022 0.000004909 0.000004408 -0.000015601 -0.000032937 -0.000000117 0.000012254 0.000007136 0.000008143 0.000015280 0.000014006 0.000000654 -0.000000817 0.000002259 -0.000003420 -0.000004223 -0.000000208 -0.000008479 0.000002041 -0.000002431 -0.000008839 -0.000012915 0.000001832 -0.000004755 0.000018678 -0.000006881 0.000013620 0.000009655 0.000004180 0.000003568 0.000003398 0.000002984 0.000006898 -0.000009113 0.000004476 -0.000013978 -0.000005745 0.000009093 0.000007438 0.000006445 0.000003387 0.000003663 -0.000002303 0.000001920 -0.000007114 0.000002761 0.000004753 -0.000003698 0.000000676 -0.000017800 -0.000000652 -0.000001224 -0.000010006 0.000004630 0.000002756 0.000005842 0.000006671 -0.000001717 -0.000001549 -0.000007580 0.000001171 -0.000006338 -0.000005045 -0.000000490 -0.000003676 -0.000005851 0.000000784 0.000005217 -0.000005550 0.000001379 -0.000004647 0.000000438 -0.000006271 0.000000802 -0.000000770 -0.000009984 -0.000002062 0.000001947 0.000001208 -0.000002237 -0.000001311 -0.000000982 0.000000174 -0.000001589 0.000002846 -0.000002099 0.000000484 -0.000002837 -0.000001078 0.000005067 -0.000000750 0.000004115 0.000000029 -0.000004146 -0.000002455 -0.000000437 -0.000001424 0.000000726 -0.000001378 0.000002723 -0.000000311 0.000002022 0.000001711 -0.000002359 -0.000000394 0.000001000 -0.000004071 -0.000005096 0.000000531 0.000000454 -0.000001014 0.000001294 -0.000002333 0.000000441 0.000006159 -0.000002348 -0.000003586 0.000006662 -0.000005322 0.000005478 -0.000002940 0.000003540 0.000003810 0.000003083 0.000001693 0.000005611 0.000000551 -0.000001318 -0.000005788 -0.000001524 0.000000870 -0.000004102 0.000000572 -0.000001283 -0.000005825 0.000001078 -0.000001577 -0.000005290 407.7649999999997 AuxInfo=1/0/N:29,28,27,26,23,24,19,20,9,10,11,12,13,18,14,25,17,16,22,21,15,8,1,6,7,4,5,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.3,26.1/rA:52ClSOO1ONNCCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s8;s6s9;s6s10;s6;s2;s4s7s14;s3s13;s7;s5s16;s17;s17;s3;s5s21;s19;s20;s1s23s24;s21;s22;s26;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;s19;s20;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213365 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H23ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.7649999999997 0 1 AuxInfo=1/0/N:29,28,27,26,23,24,19,20,9,10,11,12,13,18,14,25,17,16,22,21,15,8,1,6,7,4,5,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.3,26.1/rA:52ClSOO1ONNCCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s8;s6s9;s6s10;s6;s2;s4s7s14;s3s13;s7;s5s16;s17;s17;s3;s5s21;s19;s20;s1s23s24;s21;s22;s26;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;s19;s20;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1254.inp" -scrdir="/scratch/" chk=000213365-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 000213365 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000049 0.074836 0.023893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.779185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2949.8225278105 352 812 352 113 113 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 52 52 52 1.00e+00 60 F C22H23ClN2O3S 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 0 407.7649999999997 AuxInfo=1/0/N:29,28,27,26,23,24,19,20,9,10,11,12,13,18,14,25,17,16,22,21,15,8,1,6,7,4,5,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.3,26.1/rA:52ClSOO1ONNCCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s8;s6s9;s6s10;s6;s2;s4s7s14;s3s13;s7;s5s16;s17;s17;s3;s5s21;s19;s20;s1s23s24;s21;s22;s26;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;s19;s20;s23;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2009422 0.0638697 0.0508740 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= 26106 NPrTT= 130981 LenC2= 20036 LenP2D= 59746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 6.95D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 319 319 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2043.25559920462 -2042.92335531326 0.332243891365 -2043.43066342034 -0.507308107077 -2043.28135386288 0.149309557453 -2043.67523193804 -0.393878075156 -2043.70284950690 -0.027617568866 -2043.71112617932 -0.008276672414 -2043.71201066627 -0.000884486952 -2043.71210052061 -0.000089854339 -2043.71212613527 -0.000025614665 -2043.71213593682 -0.000009801549 -2043.71214169023 -0.000005753410 -2043.71214015156 0.000001538675 -2043.71214242870 -0.000002277143 -2043.71214248071 -0.000000052014 -2043.71214248169 -0.000000000973 -2043.71214248203 -0.000000000343 -2043.71214248207 -0.000000000041 -2043.71214248213 -0.000000000059 -2043.71214248 19 2.035521858007e+03 -1.070005926634e+04 3.671002738037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395170 IEndB= 395170 NGot= 402653184 MDV= 402398911 LenX= 402398911 LenY= 402274566 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652308 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= 640000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 5.44D+02 1.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.16D+02 4.69D+00. 156 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 8.57D-01 1.52D-01. 156 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 6.52D-04 4.27D-03. 114 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 1.58D-07 2.44D-05. 17 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 2.04D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 4.55D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 758 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.176 -2.306 318.952 16.195 -0.743 193.485 524.944 14.652 600.128 36.917 -4.871 368.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12565.700S 2017-11-17T10:05:41.000+01:00 -100.71366 -88.09333 -18.79692 -18.79498 -18.74827 -14.05639 -14.01108 -10.01885 -9.99953 -9.98397 -9.97197 -9.97085 -9.96371 -9.96272 -9.95998 -9.94474 -9.94048 -9.93896 -9.93834 -9.93750 -9.93744 -9.93682 -9.93679 -9.91787 -9.91773 -9.90568 -9.90495 -9.90365 -9.90334 -9.19267 -7.69428 -7.01847 -7.00472 -7.00428 -5.71753 -5.71357 -5.70273 -0.98900 -0.96590 -0.95505 -0.89056 -0.86393 -0.82405 -0.78133 -0.77840 -0.75253 -0.73433 -0.71632 -0.70979 -0.70539 -0.68373 -0.67696 -0.66054 -0.63936 -0.61644 -0.59621 -0.59003 -0.58083 -0.57857 -0.56493 -0.55284 -0.52764 -0.51802 -0.51514 -0.49575 -0.48077 -0.46819 -0.45699 -0.45374 -0.44874 -0.43471 -0.43247 -0.42925 -0.42805 -0.41605 -0.41153 -0.40728 -0.40637 -0.40537 -0.39943 -0.39371 -0.38484 -0.38359 -0.37427 -0.36845 -0.36482 -0.36170 -0.35641 -0.35253 -0.35123 -0.33924 -0.33338 -0.33129 -0.32858 -0.32776 -0.32688 -0.32219 -0.31613 -0.30699 -0.30184 -0.29330 -0.28756 -0.27903 -0.27508 -0.26217 -0.25564 -0.23681 -0.22928 -0.21853 -0.20855 -0.20728 -0.18757 -0.18549 -0.06938 -0.06644 -0.03729 -0.03458 -0.02644 -0.02504 -0.02364 -0.00444 0.01626 0.06284 0.06545 0.06708 0.07226 0.08023 0.08514 0.08868 0.09275 0.09806 0.10259 0.10431 0.10743 0.11356 0.11794 0.12076 0.12298 0.13173 0.13755 0.13884 0.13915 0.14314 0.14509 0.14697 0.15000 0.15393 0.15804 0.15985 0.16050 0.16273 0.17427 0.17662 0.17850 0.18323 0.18516 0.18945 0.19372 0.19560 0.20571 0.20971 0.21755 0.22494 0.22916 0.23164 0.23936 0.24943 0.25038 0.25457 0.25883 0.26408 0.27107 0.27203 0.27813 0.28456 0.28711 0.28780 0.29190 0.29607 0.30159 0.30548 0.31726 0.31938 0.32753 0.33177 0.33323 0.33930 0.34135 0.34248 0.34588 0.34690 0.35462 0.35891 0.36313 0.36608 0.36762 0.37435 0.37899 0.38212 0.38442 0.39289 0.39493 0.39864 0.40186 0.40511 0.40861 0.41187 0.41472 0.41997 0.42582 0.43296 0.43767 0.44206 0.44273 0.44783 0.45580 0.46337 0.47189 0.48155 0.48972 0.49457 0.49496 0.49785 0.50526 0.51425 0.52194 0.53332 0.54111 0.55573 0.58001 0.58783 0.59514 0.59844 0.60914 0.61491 0.61813 0.62137 0.62605 0.62819 0.63774 0.65500 0.66273 0.67148 0.68309 0.68613 0.69689 0.69891 0.71562 0.74074 0.74460 0.75953 0.77549 0.78459 0.80126 0.80582 0.82167 0.83485 0.84184 0.85882 0.86182 0.86751 0.87414 0.87819 0.88704 0.89917 0.91214 0.93050 0.93609 0.93909 0.94238 0.94423 0.95212 0.96240 0.97026 0.97452 1.00028 1.00094 1.01124 1.02863 1.03170 1.03251 1.04559 1.05261 1.06965 1.08827 1.09280 1.10474 1.11387 1.12276 1.13509 1.15194 1.16093 1.16484 1.18217 1.19069 1.19208 1.21231 1.22052 1.22979 1.23372 1.26749 1.27618 1.30908 1.32261 1.35368 1.38937 1.39873 1.44466 1.47038 1.50489 1.50840 1.60467 1.69401 1.77713 1.79532 5.17077 5.17469 5.29024 5.86485 5.89598 5.89959 7.43186 8.79440 22.28048 22.28929 22.40937 22.45966 22.48190 22.51333 22.53314 22.55022 22.56577 22.57404 22.57878 22.58791 22.60005 22.61809 22.62748 22.64169 22.66365 22.66592 22.66790 22.68558 22.75534 22.77095 31.52421 31.54243 41.55298 41.55423 41.56708 191.67529 217.69595 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 Cl S O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.042796 0.179081 -0.287884 -0.229593 -0.259686 -0.086068 -0.254553 -0.200780 -0.368645 -0.363970 -0.389310 -0.398399 -0.399057 -0.748223 0.219972 -0.064658 0.427141 -0.325500 -0.296989 -0.300645 0.233629 0.249255 -0.216406 -0.214773 -0.109307 -0.371045 -0.379652 -0.227549 -0.225133 0.222906 0.228729 0.226688 0.221280 0.216447 0.213636 0.208627 0.220742 0.223384 0.214896 0.288000 0.287507 0.243588 0.209953 0.251341 0.249297 0.250803 0.259588 0.260063 0.248076 0.249071 0.228289 0.228635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.042796 0.179081 -0.287884 -0.229593 -0.259686 -0.086068 -0.254553 -0.200780 0.082990 0.083998 0.040773 0.030970 0.039223 -0.172717 0.219972 0.178930 0.427141 0.135794 -0.047692 -0.049843 0.233629 0.249255 0.043183 0.045290 -0.109307 -0.122970 -0.130581 0.000740 0.003502 0.00000 -5.66594950e-01 -6.22062746e-01 3.60845456e-01 3.36176142e+02 -2.30595928e+00 3.18951565e+02 1.61946601e+01 -7.43101413e-01 1.93484799e+02 -7.1527 -6.2540 -2.8799 -0.0025 -0.0015 -0.0009 3.1846 9.9689 13.1016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.0355 9.8742 12.6774 16.5973 29.8296 40.4527 72.9034 75.2213 83.1219 99.4918 129.1555 145.3139 159.6109 173.8447 191.6467 208.2495 221.9477 246.2562 284.2880 292.2015 297.5991 323.9397 336.3228 346.8699 365.5143 379.2236 388.8075 413.8277 417.1480 424.2333 448.5155 450.9751 453.8971 484.5350 495.9085 496.4882 508.2347 539.0936 545.6205 555.2912 569.3157 575.9089 594.5064 631.7345 649.4345 685.8253 711.9123 714.7511 717.0094 737.1266 754.3400 764.7349 787.1464 810.3294 821.5462 825.0757 826.6292 846.2062 849.5834 891.1909 899.5160 906.0502 928.9154 932.2877 945.9290 949.6492 964.0140 965.7419 979.4073 995.5917 1001.5378 1012.0989 1024.8128 1038.0949 1048.0677 1070.5197 1072.2444 1082.9477 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