Gaussian 09 GINC-KIMIK2035 CBGUSER 000080034 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.14316099999985 0 1 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12770.inp" -scrdir="/scratch/" chk=000080034.chk nprocshared=4 mem=7GB #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 000080034 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 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 1 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 8 12 13 6 7 21 22 8 23 24 9 25 26 27 28 10 29 30 11 31 32 16 33 34 14 35 36 15 37 38 17 39 40 18 41 42 43 44 45 19 46 47 20 48 49 50 51 52 53 54 55 1.6126 1.6127 1.4924 1.8065 1.4167 1.4164 1.5294 1.53 1.0967 1.0969 1.5229 1.0962 1.0963 1.5296 1.0969 1.0968 1.0952 1.0957 1.5296 1.0968 1.0969 1.5286 1.0969 1.0968 1.5205 1.0962 1.0963 1.5222 1.0945 1.095 1.5221 1.0945 1.0943 1.526 1.0974 1.0972 1.526 1.0973 1.0972 1.0944 1.0948 1.0947 1.5202 1.0962 1.0962 1.5203 1.0962 1.0961 1.0947 1.0945 1.0947 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 1 1 1 6 6 27 7 7 7 10 10 29 9 9 9 11 11 31 10 10 10 16 16 33 2 2 2 14 14 35 3 3 3 15 15 37 12 12 12 17 17 39 13 13 13 18 18 41 11 11 11 43 43 44 14 14 14 19 19 46 15 15 15 20 20 48 17 17 17 50 50 51 18 18 18 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 8 4 8 8 12 13 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 19 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 104.3376 115.3369 104.1951 114.3672 104.4747 112.9381 119.3273 121.3896 111.259 109.6148 109.4674 109.5691 109.6633 107.1771 112.1875 109.779 109.8613 109.213 109.1679 106.464 111.3214 109.4679 109.6524 109.6693 109.4823 107.1542 113.695 109.0058 107.7642 110.0893 109.2333 106.8014 111.3255 109.4958 109.6337 109.5 109.6406 107.1513 111.3253 109.4894 109.662 109.6552 109.4815 107.1332 111.505 109.8611 109.8626 109.2109 109.0742 107.2245 108.8465 109.2823 108.9932 110.5156 110.4772 108.6997 108.8471 108.7326 110.2158 110.321 110.1544 108.5542 111.6682 109.221 109.4014 110.2495 110.2877 105.8393 111.6714 109.196 109.4349 110.2229 110.3021 105.8396 110.2614 111.0038 110.989 108.0803 108.0891 108.3115 111.5027 109.8754 109.8458 109.0488 109.2453 107.2203 111.5 109.8871 109.8475 109.0277 109.2497 107.2264 111.0088 110.2636 110.9926 108.0723 108.3079 108.0895 110.9874 110.2629 111.0143 108.0882 108.3091 108.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 13 13 13 6 27 28 6 27 28 6 27 28 14 35 36 15 37 38 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 16 33 34 16 33 34 16 33 34 43 44 45 43 44 45 43 44 45 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 -170.6779 -44.3652 80.0069 -49.1172 -176.0343 59.993 174.1076 50.8847 -64.6704 64.8931 -58.3298 -173.8848 -59.9927 176.7844 61.2293 179.9975 -59.2228 59.4388 160.0001 -79.7856 39.0915 179.0792 57.4554 -59.2967 57.7341 -63.8897 179.3582 -59.5563 178.8198 62.0677 178.4364 -60.1506 57.1342 -60.1918 61.2212 178.506 57.1864 178.5994 -64.1158 179.6568 -57.7144 59.259 -58.396 64.2328 -178.7938 57.6367 -179.7345 -62.7611 178.6205 57.3987 -59.888 57.325 -63.8968 178.8165 -59.978 178.8001 61.5134 -178.6524 59.9354 -57.3422 -57.433 -178.8453 63.8771 59.8602 -61.5521 -178.8297 -178.6502 60.1275 -57.5992 -57.3346 -178.557 63.7163 59.9344 -61.288 -179.0147 -179.9458 60.3122 -60.2024 -58.3457 -178.0877 61.3977 58.5445 -61.1975 178.2879 -179.3489 -57.1451 58.2743 60.6323 -177.1639 -61.7444 -59.7086 62.4952 177.9146 -179.3521 -57.1971 58.2275 61.4204 -176.4246 -61.0 -58.4059 63.7491 179.1737 178.2365 57.2104 -60.5096 56.6254 -64.4007 177.8793 -59.8963 179.0776 61.3577 178.2338 57.2281 -60.5074 56.6708 -64.3349 177.9296 -59.8439 179.1504 61.4149 -60.3445 179.9189 60.1712 61.1627 -58.5739 -178.3216 178.0528 58.3162 -61.4315 60.1776 179.9198 -60.3399 -178.3165 -58.5743 61.1661 -61.4285 58.3137 178.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 330 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 55 55 55 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= 18915 NPrTT= 91475 LenC2= 14445 LenP2D= 41917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.32D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00144 0.00145 0.00235 0.00320 0.00339 0.00359 0.00373 0.00380 0.00392 0.00406 0.00437 0.00468 0.00472 0.00499 0.00560 0.00652 0.01114 0.03404 0.03472 0.03483 0.03501 0.03550 0.03616 0.03636 0.03642 0.03715 0.03727 0.03887 0.04736 0.04793 0.04820 0.04823 0.04832 0.04857 0.04869 0.04879 0.04893 0.04918 0.04979 0.05431 0.05539 0.05547 0.05575 0.05598 0.05607 0.05618 0.05648 0.05684 0.05912 0.06647 0.07594 0.07729 0.08240 0.08303 0.08335 0.08368 0.08383 0.08429 0.08441 0.08461 0.08462 0.09875 0.10918 0.11412 0.11593 0.11758 0.11999 0.12172 0.12212 0.12230 0.12272 0.12275 0.12295 0.12300 0.12559 0.12761 0.12912 0.13392 0.13594 0.14658 0.15019 0.15767 0.15900 0.15995 0.15996 0.16010 0.16027 0.16031 0.16087 0.16174 0.17791 0.20023 0.20512 0.21291 0.21731 0.21884 0.21907 0.21923 0.21938 0.22044 0.22161 0.22371 0.22918 0.24019 0.25013 0.29392 0.29444 0.29477 0.29517 0.29579 0.29649 0.29838 0.30029 0.30229 0.30349 0.30628 0.30793 0.31650 0.33760 0.33868 0.33985 0.34020 0.34028 0.34029 0.34031 0.34035 0.34040 0.34042 0.34047 0.34066 0.34085 0.34094 0.34098 0.34104 0.34108 0.34127 0.34142 0.34162 0.34186 0.34194 0.34241 0.34268 0.34270 0.34273 0.34282 0.34284 0.34290 0.34306 0.34314 0.34368 0.34414 0.34588 0.35476 0.37058 0.39318 0.44247 0.45679 0.71368 RFO step: Lambda=-4.61066051D-08. 1 2 3 0.00177443 0.00000177 0.00000000 0.00000077 0.00000009 0.00000009 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 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 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0.00080 0.00098 0.00097 0.00097 0.00105 0.00105 0.00105 0.00094 0.00094 0.00093 -0.00030 -0.00030 -0.00031 -0.00036 -0.00037 -0.00038 -0.00034 -0.00035 -0.00035 3.30095 3.30660 3.00442 3.52987 2.81661 2.80824 2.92156 2.92014 2.09828 2.09733 2.91577 2.09375 2.09331 2.92042 2.09767 2.09711 2.08790 2.08812 2.92005 2.09843 2.09807 2.92138 2.09799 2.09819 2.91772 2.09641 2.09624 2.89124 2.09279 2.09390 2.89251 2.09974 2.09439 2.92510 2.09264 2.09175 2.92406 2.09128 2.09143 2.08930 2.09094 2.09100 2.91757 2.09581 2.09519 2.91786 2.09616 2.09631 2.09051 2.08864 2.09025 2.09007 2.08869 2.08996 1.83332 2.01692 1.74423 1.92537 1.86290 2.05916 2.06680 2.08813 1.96860 1.91241 1.90823 1.90717 1.90752 1.85653 1.94920 1.91318 1.91144 1.91810 1.91159 1.85810 1.97441 1.90817 1.90770 1.90746 1.90775 1.85452 1.96589 1.87256 1.84422 1.95329 1.94053 1.88159 1.97770 1.90787 1.90695 1.90637 1.90665 1.85424 1.97723 1.90872 1.90866 1.90574 1.90573 1.85369 1.97193 1.90517 1.90481 1.91204 1.91186 1.85430 1.86987 1.90499 1.89783 1.95028 1.94204 1.89782 1.86484 1.91021 1.91576 1.93129 1.94501 1.89650 1.95369 1.90439 1.90090 1.91678 1.91949 1.86642 1.95686 1.89846 1.89949 1.92259 1.92024 1.86361 1.94696 1.93678 1.93703 1.88130 1.88135 1.87762 1.96100 1.91064 1.91053 1.91107 1.91109 1.85657 1.96049 1.91185 1.91144 1.91062 1.90983 1.85671 1.93766 1.94339 1.93695 1.88219 1.87911 1.88192 1.93688 1.94390 1.93689 1.88269 1.87829 1.88257 -1.58093 0.54498 2.77410 -0.77629 -2.96079 1.06520 2.95710 0.79995 -1.20423 1.05232 -1.10484 -3.10901 -1.12534 3.00069 0.99651 -2.78235 -0.66774 1.40012 2.91193 -1.27944 0.80052 3.11845 0.98840 -1.04413 0.98977 -1.14027 3.11038 -1.03861 3.11454 1.08200 3.12960 -1.02364 0.99962 -1.02196 1.10798 3.13125 1.00306 3.13301 -1.12691 3.06360 -1.10794 0.99740 -1.09237 1.01927 3.12461 0.94308 3.05472 -1.12313 3.13320 1.00263 -1.01971 1.00286 -1.12771 3.13313 -1.02003 3.13258 1.11024 3.13790 1.00784 -1.01527 -1.01387 3.13924 1.11613 1.00747 -1.12260 3.13747 3.13965 1.00768 -1.01205 -1.01181 3.13940 1.11967 1.00801 -1.12396 3.13949 3.14109 1.04302 -1.04379 -1.01398 -3.11205 1.08433 1.01357 -1.08450 3.11187 -3.11619 -0.99091 1.04070 1.08124 -3.07666 -1.04506 -1.04388 1.08141 3.11301 3.11606 -1.03652 0.98770 1.03786 -3.11472 -1.09050 -1.07443 1.05618 3.08040 -3.14140 1.01453 -1.01420 1.02363 -1.10363 -3.13235 -1.02580 3.13012 1.10140 3.13568 1.00849 -1.02161 1.01889 -1.10830 -3.13840 -1.03104 3.12495 1.09485 -1.04075 -3.13815 1.04846 1.08626 -1.01114 -3.10771 3.11556 1.01815 -1.07842 1.03998 3.13783 -1.04765 -3.11531 -1.01746 1.08024 -1.08683 1.01102 3.10872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.009905 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 8 12 13 6 7 21 22 8 23 24 9 25 26 27 28 10 29 30 11 31 32 16 33 34 14 35 36 15 37 38 17 39 40 18 41 42 43 44 45 19 46 47 20 48 49 50 51 52 53 54 55 1.7468 1.7498 1.5899 1.8679 1.4904 1.4861 1.546 1.5453 1.1104 1.1099 1.543 1.108 1.1077 1.5454 1.11 1.1097 1.1049 1.105 1.5452 1.1104 1.1103 1.5459 1.1102 1.1103 1.544 1.1094 1.1093 1.53 1.1075 1.108 1.5307 1.1111 1.1083 1.5479 1.1074 1.1069 1.5473 1.1067 1.1067 1.1056 1.1065 1.1065 1.5439 1.109 1.1087 1.5441 1.1092 1.1093 1.1062 1.1053 1.1061 1.106 1.1053 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 1 1 1 6 6 27 7 7 7 10 10 29 9 9 9 11 11 31 10 10 10 16 16 33 2 2 2 14 14 35 3 3 3 15 15 37 12 12 12 17 17 39 13 13 13 18 18 41 11 11 11 43 43 44 14 14 14 19 19 46 15 15 15 20 20 48 17 17 17 50 50 51 18 18 18 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 8 4 8 8 12 13 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 19 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 105.0521 115.5565 99.9341 110.3115 106.7249 117.9929 118.4267 119.6528 112.7934 109.5711 109.3359 109.2707 109.2953 106.3699 111.6819 109.6169 109.5183 109.8951 109.5284 106.4613 113.1256 109.3282 109.3045 109.2885 109.3062 106.2566 112.6389 107.2796 105.6737 111.9126 111.1932 107.8013 113.3146 109.3128 109.2606 109.2263 109.2437 106.2389 113.2872 109.3616 109.3573 109.1911 109.1906 106.2084 112.9834 109.1584 109.1374 109.5519 109.542 106.2431 107.1413 109.1519 108.7467 111.7318 111.2631 108.7375 106.8448 109.4502 109.7666 110.6532 111.4422 108.6593 111.9327 109.1205 108.9173 109.8207 109.9731 106.9415 112.1235 108.7724 108.8308 110.158 110.0205 106.7765 111.553 110.9684 110.9832 107.7911 107.7936 107.5799 112.3524 109.4696 109.4629 109.4984 109.5032 106.3756 112.3266 109.5445 109.5173 109.4708 109.4234 106.3812 111.021 111.3482 110.9768 107.841 107.6658 107.8271 110.9757 111.3782 110.9745 107.8701 107.6179 107.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 13 13 13 6 27 28 6 27 28 6 27 28 14 35 36 15 37 38 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 16 33 34 16 33 34 16 33 34 43 44 45 43 44 45 43 44 45 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -90.6974 31.1079 158.8374 -44.3913 -169.5531 61.115 169.4949 45.9084 -68.9146 60.3521 -63.2344 -178.0575 -64.4124 172.0011 57.178 -159.3996 -38.2487 80.2393 166.8646 -73.2843 45.8892 178.6347 56.5969 -59.8592 56.6741 -65.3637 178.1803 -59.5415 178.4208 61.9647 179.3008 -58.6645 57.2606 -58.5694 63.4653 179.3903 57.4541 179.4888 -64.5862 175.5854 -63.4401 57.1834 -62.537 58.4375 179.0611 54.0851 175.0596 -64.3169 179.4719 57.3993 -58.4712 57.415 -64.6575 179.4719 -58.4888 179.4387 63.5681 179.7911 57.747 -58.1685 -58.0881 179.8678 63.9523 57.7248 -64.3193 179.7652 179.893 57.7399 -57.9816 -57.9678 179.8791 64.1576 57.7597 -64.3935 179.8851 179.9666 59.7556 -59.8093 -58.1011 -178.3121 62.123 58.0683 -62.1426 178.2924 -178.5584 -56.7909 59.6216 61.9346 -176.298 -59.8854 -59.8132 61.9543 178.3668 178.5207 -59.4011 56.5757 59.4469 -178.4749 -62.4981 -61.576 60.5023 176.479 -179.9463 58.1729 -58.0641 58.6892 -63.1916 -179.4287 -58.7342 179.385 63.1479 179.6201 57.739 -58.5784 58.3354 -63.5457 -179.8631 -59.1168 179.0021 62.6847 -59.6865 -179.8585 60.0169 62.1779 -57.9941 -178.1187 178.4543 58.2823 -61.8423 59.6036 179.802 -60.0081 -178.4734 -58.275 61.9149 -62.2514 57.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.14316099999985 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2674779 0.0947518 0.0760122 -9.94947 -9.90379 -9.89578 -9.89288 -9.89201 -9.89195 -9.88895 -9.88880 -9.88294 -9.88072 -9.88051 -9.88032 -9.87896 -9.87893 -9.87187 -6.45558 -4.67218 -4.67202 -4.66818 -1.01178 -0.96485 -0.89512 -0.74586 -0.73513 -0.72979 -0.72339 -0.69248 -0.67516 -0.66206 -0.64321 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 55 H 1S 2S 1 0.5202 -0.2241 -5.0845 5.1160 -129.9724 -126.0202 -149.8985 2.5755 7.3020 0.2326 5.3246 9.2769 -14.6015 2.5755 7.3020 0.2326 -49.0271 1.3110 -44.1459 -17.3066 -21.0328 -5.0819 23.2646 9.2809 -6.7546 -2.7618 -14530.4308 -4638.3463 -1012.4682 26.1467 -72.2792 25.5443 -0.2553 54.9668 19.1690 -3063.3055 -2562.2451 -945.1602 -28.2721 7.6511 -20.1684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.14316099999985 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2949270 0.0841044 0.0696785 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 256 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 91475 LenC2= 14050 LenP2D= 40730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.50D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 250 251 251 251 251 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.55810326506 -1195.58561227460 -0.027509009533 -1196.08448986409 -0.498877589497 -1193.50327469777 2.581215166320 -1196.10182403248 -2.598549334707 -1196.34489793315 -0.243073900674 -1196.34737021302 -0.002472279865 -1196.34856140803 -0.001191195009 -1196.34859045400 -0.000029045971 -1196.34846307080 0.000127383199 -1196.34846322967 -0.000000158868 -1196.34846334526 -0.000000115596 -1196.34846346454 -0.000000119281 -1196.34846348014 -0.000000015599 -1196.34846348135 -0.000000001210 -1196.34846348140 -0.000000000048 -1196.34846348141 -0.000000000013 -1196.34846348 17 1.192683786834e+03 -6.301271357944e+03 2.162816207002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04656034e-01 -8.81638187e-02 -2.00039889e+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 15 8 8 8 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 1 1 1 1 1 0.046558273 -0.005864624 -0.033003591 -0.044491878 0.020167806 -0.036928756 -0.002630969 0.041690698 0.025877108 0.000436501 -0.037756015 0.097100673 -0.001922815 0.004226046 0.008311713 -0.001208897 -0.000039190 0.000746322 -0.002380260 -0.005896332 -0.008424163 0.012036514 -0.007390209 -0.015273427 0.000856581 0.006557480 0.008870157 -0.001508636 -0.006272619 -0.009294872 0.001703761 0.002692594 0.005137956 -0.018810341 -0.020582362 -0.002334697 -0.004627267 0.022035397 -0.017830472 0.003914117 0.002323115 0.001592767 0.001013456 -0.003268959 0.000973858 0.006118686 -0.001000371 -0.002729402 0.000044270 0.001748217 0.000063671 0.000052293 -0.000674454 0.001967775 -0.003515329 -0.004202617 -0.001801350 -0.000840501 0.004748291 -0.003142873 -0.000614248 0.002442457 -0.008013058 0.000054186 -0.007904709 -0.001447557 0.002035140 0.007918995 0.001228925 0.001386155 -0.002308905 0.006662323 0.000547565 0.007564514 0.001241114 0.000682018 -0.002054053 0.007333117 -0.001507932 0.002586087 -0.007058970 -0.001025477 -0.007146970 -0.000925639 -0.000892046 0.002117931 -0.007754863 -0.000166100 -0.007659890 -0.001060810 0.001423370 -0.002146462 0.007395526 0.000256217 0.007818700 0.001270453 -0.002403948 0.001923183 -0.007462132 -0.001854194 -0.007721561 -0.001685590 0.006093890 -0.009468435 -0.003641969 -0.001559522 -0.004776335 0.007319702 0.008971404 0.001515595 -0.007124681 -0.006597194 -0.003121523 -0.006666179 -0.003824349 0.003593804 0.003986112 0.002518418 0.001307490 -0.006428220 -0.005778928 -0.001543775 0.002420263 0.005353301 0.002096715 0.003237632 0.007838296 -0.001153010 -0.002791699 0.001805253 -0.002050359 0.006744510 0.001305879 0.007131534 0.001334783 -0.000027395 -0.002727984 0.007433363 0.005974704 -0.005352387 -0.001563950 -0.004314691 -0.004542680 -0.005346345 0.006712826 -0.000857309 -0.004972294 -0.005489638 0.004164267 0.001711374 -0.004442855 -0.006016036 -0.001637273 0.000208807 0.002239211 -0.006982864 0.003917509 0.004066763 0.004472714 -0.001436689 0.005933300 -0.004818393 -0.005947287 0.000889941 0.003712180 0.097100673 0.012373302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.39354974313 -1196.39357286861 -0.000023125482 -1196.39357236472 0.000000503886 -1196.39357295606 -0.000000591344 -1196.39357297086 -0.000000014798 -1196.39357297526 -0.000000004396 -1196.39357297598 -0.000000000725 -1196.39357297602 -0.000000000034 -1196.39357297601 0.000000000007 -1196.39357298 9 1.190704458680e+03 -6.193619633419e+03 2.110524615023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.475088 -18.779567 -18.775344 -18.727741 -9.950998 -9.946245 -9.923087 -9.906655 -9.899183 -9.897549 -9.896226 -9.894882 -9.893690 -9.891074 -9.888361 -9.887809 -9.886069 -9.885397 -9.883752 -9.878828 -6.446346 -4.663615 -4.662816 -4.660478 -0.948174 -0.913287 -0.861701 -0.740896 -0.723753 -0.719863 -0.716925 -0.686912 -0.659954 -0.651581 -0.639231 -0.595243 -0.572250 -0.566179 -0.541445 -0.524149 -0.521448 -0.519651 -0.511201 -0.506476 -0.451414 -0.438920 -0.436627 -0.428591 -0.420493 -0.413093 -0.395931 -0.388978 -0.386343 -0.386134 -0.381809 -0.379117 -0.373175 -0.360694 -0.357380 -0.351667 -0.348170 -0.339601 -0.326111 -0.323949 -0.320407 -0.319257 -0.317261 -0.312835 -0.302982 -0.296948 -0.295616 -0.294460 -0.293777 -0.289908 -0.285387 -0.283897 -0.280671 -0.280294 -0.273241 -0.272504 -0.266088 -0.239759 -0.237309 -0.225791 -0.220152 -0.023921 0.013342 0.045282 0.061713 0.070988 0.073282 0.078962 0.084055 0.088918 0.092249 0.095638 0.099614 0.106099 0.112748 0.116131 0.123827 0.128726 0.131235 0.135160 0.143316 0.147754 0.149700 0.151337 0.153723 0.155129 0.157144 0.159844 0.162211 0.163736 0.166769 0.174533 0.175068 0.176626 0.177216 0.180953 0.182480 0.184469 0.190040 0.191278 0.194068 0.196214 0.201662 0.204616 0.208382 0.213721 0.215318 0.226900 0.234713 0.237014 0.238844 0.240218 0.241358 0.247726 0.249215 0.262019 0.262446 0.267553 0.272772 0.274757 0.279152 0.288601 0.295778 0.298024 0.300766 0.302554 0.303601 0.305803 0.310851 0.311454 0.315561 0.322665 0.328070 0.338808 0.348766 0.355750 0.359551 0.364519 0.367149 0.370144 0.373937 0.398658 0.409794 0.414008 0.419602 0.425920 0.430491 0.440389 0.446108 0.453948 0.465999 0.474631 0.485030 0.489086 0.493565 0.495401 0.507614 0.510598 0.520226 0.534409 0.546229 0.554841 0.568918 0.601599 0.635626 0.682642 0.698327 0.721474 0.744989 0.752400 0.800450 0.802466 0.822031 0.841475 0.852578 0.859971 0.865094 0.880147 0.911125 0.920954 0.933978 0.937979 0.940190 0.961048 0.969608 0.977621 0.980473 0.981945 0.991452 0.996989 1.000493 1.006284 1.011982 1.024109 1.029112 1.042481 1.046965 1.060055 1.078761 1.080293 1.084600 1.090703 1.096603 1.101820 1.106792 1.110289 1.129850 1.136235 1.138918 1.144809 1.153067 1.160272 1.170028 1.176436 1.180180 1.181520 1.187291 1.193394 1.221846 1.227881 1.240856 1.264801 1.307010 1.385306 1.397827 1.428505 1.529546 1.574056 1.600232 1.765218 4.695454 4.754653 4.827962 6.340583 22.473429 22.485269 22.488164 22.549641 22.575809 22.576888 22.586555 22.615876 22.632875 22.636610 22.643247 22.657599 22.661320 22.665568 22.678758 22.686897 41.475091 41.514788 41.560239 166.716852 106.132667 29.118032 29.117768 29.119006 15.959510 15.959678 15.954878 15.958036 15.959238 15.958079 15.959222 15.957326 15.957473 15.958096 15.958157 15.958950 15.958269 15.957782 15.957791 15.957718 15.606299 14.672486 14.670282 14.674136 2.478970 2.641950 2.807967 1.358503 1.406527 1.401718 1.359590 1.414191 1.529681 1.521481 1.450950 1.551668 1.574371 1.550506 1.457018 1.232988 1.237623 1.238012 1.277965 1.867841 1.627847 0.906708 1.031277 0.984087 1.009326 1.187934 1.165430 1.012850 1.071215 1.124090 1.083234 1.095580 1.337783 1.352023 1.147052 1.148394 1.153455 1.610606 1.363534 1.238261 1.122801 1.173757 1.240633 1.561390 1.549870 1.194049 1.167636 1.208200 1.236447 1.667190 1.146527 1.104395 1.051499 1.178721 1.046348 1.930498 1.559355 2.150349 2.151668 2.274272 2.185538 3.167345 2.506575 2.142284 1.570449 1.520416 1.393627 1.142095 1.209767 0.973939 1.057306 1.031943 1.182856 1.252263 1.176574 1.098752 1.108997 1.104998 1.140221 1.253878 1.184753 1.211059 1.178570 1.181025 1.167305 1.262489 1.255962 1.273764 1.182725 1.207940 1.117986 0.910605 1.106836 0.902191 1.273128 0.972783 1.208845 1.212598 1.207500 1.174008 1.228382 1.213393 1.219108 1.273719 1.340444 1.413493 1.215202 1.488495 1.542903 1.355004 1.626258 1.606546 1.678092 1.736053 1.508195 1.420131 1.454105 1.541610 1.215233 1.299328 1.259776 1.266019 1.252886 1.198517 1.192198 1.241075 1.162830 1.159086 1.591665 1.533771 1.448732 1.671221 1.594768 1.475030 1.632252 1.576988 1.790586 1.755347 1.605125 1.555472 1.759413 1.775196 1.885370 2.108579 1.883176 2.232003 2.215968 2.108600 2.317058 2.171508 2.408405 2.482664 1.756521 2.161966 2.696564 2.482208 2.200570 2.443120 2.314059 1.725637 1.481714 2.073531 2.211857 2.113585 1.967994 2.362631 2.194150 2.127413 2.619534 2.494660 2.617785 2.533070 2.732306 3.071954 2.923188 3.052381 2.799147 2.993693 2.736715 3.087932 3.062685 2.989106 3.036263 3.053779 3.042879 2.578246 2.941881 3.035139 3.075008 3.015817 2.956090 2.802857 3.043413 2.784976 2.570810 2.514174 2.885366 2.866420 2.589576 2.576103 2.574474 2.631308 2.615635 2.596268 2.709090 2.673496 2.685470 2.702203 2.728360 2.724365 2.634446 2.568532 2.618953 2.588913 2.573814 2.571826 2.709444 2.623413 2.696570 2.734184 2.666486 2.855426 2.699735 2.918048 2.882858 2.759737 2.835516 4.830882 4.924432 5.210698 11.475170 11.523901 11.475722 25.492681 57.410497 57.411905 57.416859 57.416408 57.405036 57.405186 57.411855 57.403941 57.391435 57.389368 57.392337 57.373048 57.372277 57.379597 57.375768 57.371489 105.849179 105.847614 105.843269 431.538108 1.190704458680D+03 PT25620.700S 2017-06-12T04:32:51.000+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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|55 H 1S|2S 0.74218 1.22738 0.95333 1.02625 1.02227 0.19748 1.83150 1.83019 1.83511 0.16494 0.16522 0.16392 0.58955 0.57008 0.62162 0.29164 0.22283 0.14789 1.13214 0.85962 0.91136 0.95847 1.17129 1.07981 1.25750 0.38420 0.31517 0.48239 1.13218 0.85956 0.91718 0.95914 1.31606 1.05835 1.12489 0.51025 0.27769 0.35831 1.13252 0.85916 0.95194 1.00222 1.20042 1.14526 1.05237 0.48849 0.45065 0.34605 1.17427 0.81418 0.72528 0.60397 0.86923 0.91279 0.89140 0.04167 0.18634 0.15128 1.17424 0.81419 0.72237 0.61118 0.84185 0.92632 0.91323 0.00584 0.16496 0.14773 1.17426 0.81419 0.72493 0.60569 0.86609 0.91164 0.89727 0.04980 0.19640 0.15996 1.17412 0.81414 0.70740 0.76186 0.89471 0.93355 0.92091 0.12213 0.30057 0.21952 1.17426 0.81419 0.72532 0.60195 0.87087 0.90957 0.89373 0.04750 0.19298 0.15943 1.17427 0.81421 0.72630 0.59687 0.86897 0.91005 0.89395 0.04317 0.18571 0.15228 1.17426 0.81425 0.72609 0.58828 0.86541 0.91360 0.89594 0.04390 0.18876 0.16006 1.17434 0.81416 0.74704 0.59399 0.92104 0.71673 0.97830 0.11096 0.03170 0.15860 1.17433 0.81416 0.74661 0.60072 0.97354 0.87974 0.76746 0.15939 0.07616 0.07718 1.17425 0.81421 0.72770 0.59425 0.88309 0.89097 0.90841 0.10663 0.11023 0.15749 1.17425 0.81419 0.72749 0.59913 0.93228 0.85903 0.89180 0.20288 0.04954 0.11785 1.17422 0.81433 0.72670 0.66899 0.88867 0.91861 0.91537 0.15779 0.22317 0.21518 1.17424 0.81431 0.72587 0.58767 0.88878 0.87731 0.91407 0.09898 0.11820 0.15787 1.17425 0.81431 0.72588 0.58668 0.92132 0.87440 0.88388 0.17519 0.06641 0.13484 1.17422 0.81435 0.72695 0.67038 0.88930 0.92641 0.90823 0.15711 0.22831 0.19489 1.17422 0.81435 0.72701 0.67053 0.92148 0.87954 0.92282 0.22124 0.13904 0.22010 0.51942 0.28593 0.51897 0.28040 0.51774 0.26625 0.51500 0.24274 0.51912 0.27842 0.51876 0.27350 0.51169 0.23607 0.51067 0.21697 0.51950 0.28381 0.51931 0.27946 0.51889 0.28400 0.51911 0.28508 0.51970 0.27975 0.51964 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2S 23 H 1S 2S 24 H 1S 2S 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 55 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|55 H 1S|2S 0.74230 1.22722 0.95535 1.02516 1.03486 0.32390 1.82999 1.82758 1.83118 0.16532 0.16606 0.16453 0.56459 0.52943 0.58179 0.34493 0.26740 0.13885 1.13244 0.85937 0.93433 0.97330 0.98924 1.27420 1.12973 0.28365 0.50457 0.46391 1.13247 0.85933 0.93778 0.97225 1.30435 0.98630 1.09808 0.51459 0.30907 0.39007 1.13272 0.85904 0.96562 1.01107 1.19217 1.12656 0.99375 0.50779 0.46379 0.37262 1.17431 0.81421 0.72367 0.62175 0.85609 0.90750 0.88721 0.04188 0.18402 0.14978 1.17428 0.81424 0.72130 0.62690 0.83487 0.91915 0.90508 0.01971 0.15391 0.14638 1.17431 0.81421 0.72349 0.62154 0.85647 0.90464 0.89130 0.04999 0.18691 0.15992 1.17424 0.81418 0.70990 0.79006 0.85420 0.93647 0.90150 0.12075 0.29161 0.20093 1.17431 0.81422 0.72391 0.61823 0.85985 0.90389 0.88770 0.04808 0.18261 0.15821 1.17432 0.81424 0.72483 0.61253 0.85834 0.90260 0.88872 0.04175 0.18058 0.15576 1.17431 0.81428 0.72447 0.60720 0.85348 0.90508 0.89021 0.04825 0.17888 0.16027 1.17445 0.81417 0.74598 0.62174 0.70666 0.93963 0.92292 0.02598 0.16607 0.12990 1.17445 0.81415 0.74559 0.62377 0.95424 0.83463 0.78158 0.18349 0.06084 0.08815 1.17429 0.81424 0.72731 0.60266 0.87165 0.90773 0.88307 0.07993 0.16549 0.12440 1.17429 0.81422 0.72697 0.60737 0.92790 0.84980 0.88536 0.20645 0.04129 0.12228 1.17426 0.81436 0.72493 0.68444 0.88230 0.90890 0.90766 0.16593 0.21856 0.21446 1.17430 0.81433 0.72430 0.60767 0.85973 0.90323 0.88818 0.09105 0.14929 0.13586 1.17430 0.81433 0.72431 0.60665 0.91443 0.85797 0.87796 0.16998 0.06509 0.14193 1.17426 0.81438 0.72545 0.68371 0.90810 0.90347 0.88829 0.20806 0.20276 0.17544 1.17426 0.81438 0.72550 0.68371 0.91536 0.87291 0.91189 0.22410 0.14706 0.21373 0.51346 0.29640 0.51328 0.28939 0.51202 0.27224 0.51050 0.25807 0.51352 0.29290 0.51323 0.28795 0.50550 0.23379 0.50462 0.20905 0.51363 0.29779 0.51353 0.29515 0.51338 0.29638 0.51348 0.29849 0.51419 0.29158 0.51414 0.29032 0.51100 0.25169 0.51565 0.28351 0.51605 0.29385 0.51299 0.26453 0.51204 0.28539 0.51176 0.28158 0.51137 0.27797 0.51119 0.27882 0.51137 0.27301 0.51086 0.27845 0.51092 0.27940 0.51370 0.29271 0.51339 0.28670 0.51369 0.29286 0.51379 0.29409 0.51074 0.27932 0.51106 0.27100 0.51068 0.27675 0.51057 0.27630 0.51109 0.27234 0.51062 0.27606 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 55 P O O O 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 H H H H H 1.279571 -0.544746 -0.504285 -0.625138 -0.360422 -0.315817 -0.382773 -0.793832 -0.371014 -0.353665 -0.356431 -0.247500 -0.260887 -0.350782 -0.355946 -0.695807 -0.347927 -0.346937 -0.683914 -0.682899 0.190136 0.197337 0.215738 0.231428 0.193577 0.198818 0.260704 0.286331 0.188584 0.191322 0.190241 0.188028 0.194229 0.195545 0.237314 0.200839 0.190105 0.222479 0.202566 0.206666 0.210653 0.209989 0.215622 0.210684 0.209674 0.193596 0.199907 0.193448 0.192118 0.209935 0.217942 0.212577 0.213129 0.216563 0.213328 0.00000 1.25538833e-01 5.32173651e-01 -1.66682814e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3191 1.3527 -4.2367 4.4588 -121.9915 -130.5038 -148.3516 -1.6250 5.3116 2.0838 11.6241 3.1118 -14.7359 -1.6250 5.3116 2.0838 -82.4518 48.6486 -8.1319 -12.7292 -6.5646 4.2778 18.1433 29.3797 -2.5313 -4.1623 -16206.9319 -4318.3474 -848.1939 -246.5646 -91.4872 -285.8703 -52.1022 3.6364 -34.1207 -3382.3288 -2891.5693 -890.5544 -49.9850 -4.3005 -126.4045 0 -1196.393573 2.905E-9 1.05E-5 8.6422299,2.313576,-10.9558059,-1.2081482,3.9490588,1.5492504 C01 [X(C16H35O3P1)] 0.1255388 0.5321737 -1.6668281 @ -0.000058556 -0.000038407 0.000029454 0.000005416 0.000006880 -0.000000699 -0.000009907 0.000029628 -0.000005333 0.000021421 -0.000008629 -0.000034599 0.000004441 -0.000004924 -0.000009257 -0.000020372 0.000003880 -0.000002213 0.000001801 -0.000004724 0.000002044 0.000028607 -0.000000749 -0.000009592 -0.000001547 -0.000004360 -0.000002945 0.000002544 -0.000003758 0.000004109 -0.000002418 -0.000000106 -0.000001672 0.000013898 -0.000028216 0.000008895 0.000005928 0.000012688 -0.000001856 -0.000008639 0.000005444 -0.000009439 -0.000003486 -0.000020180 0.000011209 -0.000000152 -0.000002968 0.000002424 0.000011768 -0.000011479 -0.000036218 0.000009519 0.000011030 -0.000006047 0.000008269 0.000018110 0.000022777 -0.000001833 -0.000003099 0.000001554 0.000001992 -0.000000330 -0.000003153 -0.000001659 0.000003595 0.000005502 0.000005722 0.000002451 -0.000003443 -0.000006184 0.000000942 -0.000000265 -0.000001596 0.000003037 0.000002060 0.000000139 0.000001257 -0.000004518 0.000003415 -0.000000748 -0.000005013 -0.000001249 0.000000574 0.000017151 -0.000001561 0.000003782 -0.000000869 0.000000772 0.000002538 -0.000000274 -0.000000519 -0.000000502 -0.000002117 0.000000427 0.000000155 0.000001440 -0.000000517 -0.000001050 -0.000000940 0.000000819 0.000000106 0.000001245 0.000003440 0.000025369 0.000000557 -0.000001938 0.000020563 0.000018927 0.000004972 -0.000006169 0.000009864 -0.000004605 -0.000005484 -0.000002422 0.000012273 -0.000003778 0.000007312 -0.000004304 0.000003822 -0.000006703 0.000002043 -0.000004143 -0.000004567 -0.000001997 0.000012087 0.000002973 0.000000143 -0.000001451 0.000000553 -0.000000029 -0.000000265 -0.000001669 0.000000297 0.000000571 -0.000000096 -0.000010662 0.000003500 0.000000559 0.000004129 -0.000004219 0.000004253 -0.000005906 0.000003931 0.000003590 -0.000000502 -0.000010089 -0.000002201 0.000004436 -0.000001456 -0.000003261 -0.000007278 -0.000001664 0.000002220 -0.000005537 -0.000003094 -0.000003687 0.000003526 0.000001458 0.000000019 0.000000656 -0.000000267 0.000002436 0.000000143 -0.000001087 0.000001939 271.14316099999985 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000080034 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C16H35O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.14316099999985 0 1 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18293.inp" -scrdir="/scratch/" chk=000080034-Freq.chk nprocshared=4 mem=7GB #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 000080034 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 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| 0.000130 0.000036 0.094285 0.023383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.446631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.9970359074 278 632 278 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C16H35O3P 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 0 271.14316099999985 AuxInfo=1/0/N:16,19,20,11,17,18,10,14,15,9,7,5,6,12,13,8,4,2,3,1/E:(2,3)(5,6)(8,9)(14,15)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s2;s3;s12;s13;s11;s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2949270 0.0841044 0.0696785 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= 18915 NPrTT= 91475 LenC2= 14050 LenP2D= 40730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.50D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 251 251 251 252 253 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.63035134891 -1195.42709790911 0.203253439797 -1195.89801307052 -0.470915161409 -1194.32832646750 1.569686603014 -1196.32831515816 -1.999988690653 -1196.38436282317 -0.056047665013 -1196.39158093973 -0.007218116556 -1196.39323941928 -0.001658479554 -1196.39342862190 -0.000189202621 -1196.39344233095 -0.000013709047 -1196.39353545597 -0.000093125025 -1196.39353048059 0.000004975383 -1196.39353616302 -0.000005682425 -1196.39353625184 -0.000000088824 -1196.39353629322 -0.000000041383 -1196.39353629718 -0.000000003953 -1196.39353629728 -0.000000000104 -1196.39353629731 -0.000000000031 -1196.39353629731 -0.000000000003 -1196.39353630 19 1.190704587830e+03 -6.193619903266e+03 2.110524743232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762877103. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.93D+02 3.56D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 5.38D+01 1.82D+00. 165 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.70D-02 5.29D-02. 164 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.94D-05 3.16D-04. 64 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 9.64D-10 2.34D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.14D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 727 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.852 6.125 209.366 2.321 -3.235 177.358 320.498 3.514 322.336 2.281 -16.183 329.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4286.100S 2017-06-12T04:50:53.000+02:00 -76.47509 -18.77957 -18.77534 -18.72774 -9.95100 -9.94624 -9.92309 -9.90665 -9.89918 -9.89755 -9.89623 -9.89488 -9.89369 -9.89107 -9.88836 -9.88781 -9.88607 -9.88540 -9.88375 -9.87883 -6.44634 -4.66361 -4.66281 -4.66048 -0.94817 -0.91329 -0.86170 -0.74089 -0.72375 -0.71986 -0.71692 -0.68691 -0.65995 -0.65158 -0.63923 -0.59524 -0.57225 -0.56618 -0.54144 -0.52415 -0.52145 -0.51965 -0.51120 -0.50648 -0.45141 -0.43892 -0.43663 -0.42859 -0.42049 -0.41309 -0.39593 -0.38898 -0.38634 -0.38613 -0.38181 -0.37912 -0.37317 -0.36069 -0.35738 -0.35167 -0.34817 -0.33960 -0.32611 -0.32395 -0.32041 -0.31926 -0.31726 -0.31283 -0.30298 -0.29695 -0.29562 -0.29446 -0.29378 -0.28991 -0.28539 -0.28390 -0.28067 -0.28029 -0.27324 -0.27250 -0.26609 -0.23976 -0.23731 -0.22579 -0.22015 -0.02392 0.01334 0.04529 0.06171 0.07098 0.07328 0.07896 0.08405 0.08892 0.09225 0.09564 0.09961 0.10609 0.11275 0.11613 0.12383 0.12872 0.13123 0.13516 0.14331 0.14775 0.14970 0.15133 0.15372 0.15513 0.15714 0.15984 0.16221 0.16374 0.16677 0.17453 0.17507 0.17662 0.17721 0.18095 0.18248 0.18447 0.19004 0.19128 0.19407 0.19621 0.20166 0.20462 0.20838 0.21372 0.21532 0.22690 0.23471 0.23701 0.23884 0.24022 0.24136 0.24772 0.24921 0.26202 0.26244 0.26755 0.27277 0.27475 0.27915 0.28860 0.29577 0.29802 0.30077 0.30255 0.30360 0.30580 0.31085 0.31145 0.31556 0.32266 0.32806 0.33881 0.34877 0.35575 0.35955 0.36452 0.36715 0.37014 0.37394 0.39865 0.40981 0.41401 0.41960 0.42592 0.43049 0.44039 0.44610 0.45395 0.46600 0.47463 0.48504 0.48908 0.49356 0.49540 0.50761 0.51059 0.52022 0.53441 0.54623 0.55484 0.56890 0.60161 0.63562 0.68261 0.69834 0.72147 0.74498 0.75240 0.80046 0.80245 0.82204 0.84147 0.85257 0.85997 0.86510 0.88015 0.91113 0.92096 0.93397 0.93798 0.94020 0.96105 0.96961 0.97762 0.98047 0.98194 0.99146 0.99699 1.00050 1.00628 1.01198 1.02411 1.02911 1.04248 1.04696 1.06005 1.07876 1.08029 1.08460 1.09070 1.09660 1.10182 1.10680 1.11029 1.12985 1.13623 1.13892 1.14481 1.15306 1.16027 1.17003 1.17643 1.18018 1.18152 1.18729 1.19340 1.22185 1.22788 1.24085 1.26480 1.30701 1.38531 1.39783 1.42851 1.52956 1.57406 1.60023 1.76522 4.69546 4.75465 4.82796 6.34059 22.47343 22.48527 22.48817 22.54964 22.57581 22.57689 22.58656 22.61588 22.63288 22.63661 22.64325 22.65760 22.66132 22.66557 22.67876 22.68690 41.47509 41.51479 41.56024 166.71685 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 55 P O O O 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 H H H H H 1.279588 -0.544797 -0.504267 -0.625101 -0.360410 -0.315769 -0.382758 -0.793934 -0.370999 -0.353649 -0.356418 -0.247437 -0.260912 -0.350815 -0.355953 -0.695812 -0.347896 -0.346958 -0.683978 -0.682897 0.190128 0.197334 0.215722 0.231423 0.193571 0.198807 0.260718 0.286336 0.188573 0.191318 0.190231 0.188022 0.194224 0.195542 0.237306 0.200851 0.190101 0.222492 0.202570 0.206677 0.210658 0.209993 0.215624 0.210683 0.209675 0.193595 0.199904 0.193453 0.192127 0.209951 0.217956 0.212589 0.213125 0.216567 0.213327 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 P O O O C C C C C C C C C C C C C C C C 1.279588 -0.544797 -0.504267 -0.625101 0.027052 0.131376 0.009620 -0.246881 0.008892 0.024604 0.033348 0.190719 0.151682 0.058432 0.064698 -0.059830 0.045604 0.038623 -0.043483 -0.039878 0.00000 1.43319045e-01 4.76642937e-01 -1.68209224e+00 2.57851617e+02 6.12517143e+00 2.09366180e+02 2.32062998e+00 -3.23456014e+00 1.77358291e+02 -5.4699 -0.0013 -0.0010 0.0013 4.1470 5.6037 9.1736 12.5987 20.4222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5545 12.3463 20.3435 28.4996 36.7290 44.5341 50.2246 56.1803 69.3427 76.5364 91.5317 92.8078 101.7809 109.2848 109.6708 114.8022 131.4506 139.0320 147.7271 153.1514 163.4060 188.1151 190.8851 227.6847 231.2238 233.3995 239.2139 258.5469 287.4174 309.0379 323.5817 365.9342 384.6602 400.0808 436.2310 440.5904 467.2388 495.2615 635.7452 697.9237 723.5247 732.0135 737.9220 741.3760 741.9972 754.1019 788.5634 801.2958 804.0244 850.7540 889.3895 898.7362 899.8404 926.1319 932.5228 933.6608 937.5809 947.0999 986.6320 997.8631 1018.5270 1033.7289 1037.4816 1039.6605 1041.1127 1064.5002 1077.9745 1079.4568 1080.1978 1080.4521 1097.4166 1117.1775 1117.8779 1120.5611 1141.9287 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