Gaussian 09 GINC-KIMIK2029 CBGUSER 000144764 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.26839999999976 0 1 AuxInfo=1/0/N:13,29,11,22,9,7,6,8,10,12,25,26,27,28,18,19,16,17,21,24,20,15,23,14,5,4,3,2,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.1,28.1/rA:59OO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s10;s11;s1s2s12;s1;s15;s15;s16;s17;s4s18s19;;;s3s21s22;s5;s21;s21;s24s25;s24s26;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19471.inp" -scrdir="/scratch/" chk=000144764.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 000144764 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R57 R58 R59 R60 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 22 24 24 25 25 26 26 27 28 29 29 29 14 15 14 23 5 20 24 7 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 44 45 46 16 17 18 47 19 48 20 49 20 50 23 25 26 23 29 51 52 27 28 27 53 28 54 55 56 57 58 59 1.3905 1.3965 1.2246 1.2482 1.2536 1.3982 1.4054 1.5323 1.5308 1.0965 1.0968 1.5305 1.0945 1.098 1.5338 1.0971 1.0947 1.529 1.0949 1.0967 1.5263 1.0947 1.0966 1.5205 1.0962 1.0962 1.5102 1.0961 1.0961 1.0939 1.0945 1.0947 1.395 1.3949 1.3948 1.0866 1.3948 1.0855 1.3949 1.0869 1.395 1.0869 1.4542 1.3949 1.3948 1.5392 1.5207 1.0956 1.0953 1.3949 1.3948 1.3947 1.0864 1.3949 1.087 1.0871 1.0869 1.0948 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 14 5 4 7 7 7 8 8 30 6 6 6 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 44 44 45 1 1 2 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 23 23 25 23 23 23 29 29 51 3 3 21 5 5 27 21 21 27 21 21 28 24 24 25 24 24 26 22 22 22 57 57 58 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 15 20 24 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 2 12 12 16 17 17 18 47 47 19 48 48 20 49 49 20 50 50 18 19 19 25 26 26 29 51 52 51 52 52 21 22 22 27 28 28 27 53 53 28 54 54 25 55 55 26 56 56 57 58 59 58 59 59 112.9377 109.9897 110.0079 113.1881 109.7079 108.7088 109.1594 109.1307 106.7404 113.1509 111.4276 107.398 110.6465 108.3455 105.4766 113.4008 108.5065 109.2791 108.7507 110.6107 106.0039 111.3445 110.2182 109.531 108.7327 109.6547 107.2674 114.8529 110.0879 108.9973 106.9852 108.7718 106.8379 111.4131 109.8411 109.9195 109.2404 109.0707 107.2585 111.7363 110.6596 110.751 108.0816 109.1269 106.2983 111.1795 110.2181 110.9883 108.0167 108.2775 108.0479 126.8781 109.135 123.9714 120.0128 119.9817 120.0055 119.9956 120.3318 119.6725 119.9989 120.2576 119.7433 120.0026 119.4429 120.5544 119.999 119.4386 120.5624 119.9945 120.0071 119.9984 120.0054 119.996 119.9986 113.5577 109.0364 107.92 107.9009 109.7548 108.5708 120.8011 119.2445 119.9543 120.0125 119.9833 120.0041 120.0069 121.5973 118.393 119.9998 121.0682 118.9315 119.9923 122.3596 117.639 119.9983 120.4778 119.5239 110.9933 110.8298 110.4597 107.7845 108.2009 108.4696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 20 5 5 4 4 8 8 8 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 42 42 43 43 1 1 17 17 1 1 16 16 15 15 47 47 15 15 48 48 16 16 49 49 17 17 50 50 25 25 26 26 23 23 26 26 23 23 25 25 29 29 51 51 52 52 23 23 23 51 51 51 52 52 52 5 5 28 28 5 5 27 27 21 21 53 53 21 21 54 54 1 1 1 1 4 4 4 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 14 14 15 15 5 20 20 24 24 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 2 12 16 17 24 18 19 27 28 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 18 47 18 47 19 48 19 48 20 49 20 49 20 50 20 50 4 19 4 19 4 18 4 18 3 22 3 22 27 53 27 53 28 54 28 54 3 21 3 21 3 21 57 58 59 57 58 59 57 58 59 25 55 25 55 26 56 26 56 24 55 24 55 24 56 24 56 1.3962 -179.9994 -89.9973 89.9989 179.9885 89.9963 -90.0517 -29.9954 150.0008 63.2806 -62.1532 -177.2009 -58.9072 175.6589 60.6113 -175.2879 59.2782 -55.7695 57.6208 178.5657 -66.2778 -179.8857 -58.9409 56.2156 -63.5729 57.372 172.5285 176.9678 -62.2774 55.5155 -57.1794 63.5754 -178.6317 57.995 178.7498 -63.4572 -176.349 -55.5397 61.3387 62.8438 -176.3469 -59.4686 -53.1795 67.6298 -175.4919 -178.4241 60.3906 -57.3996 59.9533 -61.232 -179.0222 -57.0439 -178.2292 63.9806 61.4754 -59.0168 -176.6362 -61.0218 178.4861 60.8667 -176.0906 63.4173 -54.2021 -60.3449 179.9077 60.2445 61.1902 -58.5572 -178.2204 178.1358 58.3884 -61.2748 86.8331 -94.513 -151.1803 27.4736 -35.9854 142.6685 179.9919 -0.0531 -0.0043 179.9507 -179.9919 0.1613 0.0043 -179.8425 -0.0005 179.9365 -179.9558 -0.0188 0.0005 -179.9026 179.8481 -0.055 179.9573 0.0053 0.021 -179.931 -179.9572 -0.0053 -0.0553 179.8967 150.0391 -30.0076 -29.9408 150.0125 -179.9868 -0.6061 -0.0069 179.3738 179.9864 -0.2856 0.0065 179.7345 29.2311 -150.7229 149.5729 -30.3812 -92.6745 87.3715 -62.4089 57.3285 177.5749 176.6097 -63.6529 56.5935 58.4709 178.2083 -61.5453 179.9875 -1.1372 -0.0087 178.8666 -179.9879 0.0575 0.0083 -179.9463 0.008 -178.9196 -179.3924 1.68 -0.0073 179.9479 -179.741 0.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 354 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 18765 LenP2D= 55899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.39D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00214 0.00270 0.00363 0.00366 0.00375 0.00397 0.00467 0.00502 0.00586 0.00814 0.00825 0.01070 0.01363 0.01919 0.02043 0.02074 0.02111 0.02115 0.02141 0.02155 0.02155 0.02157 0.02157 0.02158 0.02160 0.02161 0.02170 0.02177 0.02238 0.02281 0.02419 0.02664 0.03101 0.03357 0.03450 0.03491 0.03511 0.03553 0.03864 0.04205 0.04239 0.04734 0.04784 0.04812 0.04843 0.04869 0.04915 0.05210 0.05247 0.05530 0.05619 0.05622 0.05667 0.05675 0.07262 0.08379 0.08431 0.08459 0.08535 0.08678 0.08788 0.09182 0.09502 0.12274 0.12292 0.12332 0.12387 0.12490 0.12594 0.12983 0.13182 0.14557 0.15637 0.15831 0.15952 0.15967 0.16000 0.16005 0.16007 0.16010 0.16022 0.16029 0.16042 0.16067 0.16101 0.20822 0.21200 0.21850 0.21896 0.21976 0.22024 0.22070 0.22153 0.22441 0.22823 0.22996 0.23166 0.23675 0.24041 0.24557 0.24653 0.24899 0.25018 0.25450 0.26108 0.26520 0.27506 0.28321 0.29101 0.29351 0.29413 0.29434 0.29656 0.30117 0.30339 0.30564 0.31511 0.33448 0.33796 0.33917 0.34015 0.34045 0.34056 0.34059 0.34076 0.34091 0.34105 0.34118 0.34142 0.34221 0.34240 0.34265 0.34272 0.34278 0.34293 0.34298 0.34336 0.34356 0.34411 0.34709 0.35001 0.35153 0.35162 0.35185 0.35191 0.35259 0.35277 0.35479 0.36562 0.37714 0.40969 0.42177 0.42374 0.42654 0.42708 0.44519 0.45529 0.46056 0.46419 0.46498 0.46516 0.46586 0.46817 0.47125 0.48498 0.53220 0.80795 0.84090 0.90309 0.95891 RFO step: Lambda=-1.55924561D-08. 1 2 0.00121884 0.00000087 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 2.68863 2.68565 2.35459 2.39352 2.47761 2.69764 2.70651 2.93024 2.92822 2.09612 2.09741 2.92242 2.09646 2.09690 2.91977 2.09617 2.09458 2.92183 2.09619 2.09837 2.93352 2.08725 2.09405 2.91812 2.09706 2.09635 2.86848 2.08555 2.09295 2.09165 2.08937 2.09087 2.67770 2.68447 2.66321 2.05889 2.64569 2.06796 2.68136 2.06877 2.69638 2.06675 2.84561 2.69420 2.68722 2.89622 2.90580 2.09707 2.09684 2.69236 2.68645 2.65220 2.06907 2.65386 2.06865 2.06706 2.06868 2.08490 2.08481 2.08741 2.19171 1.99959 1.99489 2.01159 1.89748 1.90002 1.89299 1.89982 1.85576 1.99837 1.92026 1.89078 1.90423 1.89780 1.84612 1.98366 1.90005 1.91065 1.90345 1.91045 1.85085 1.97077 1.92101 1.90892 1.89782 1.90680 1.85486 1.97367 1.92414 1.91119 1.89578 1.88702 1.86877 1.97139 1.90458 1.90517 1.91235 1.91363 1.85293 1.98181 1.93735 1.90805 1.86372 1.88354 1.88618 1.93759 1.94759 1.93619 1.88249 1.87593 1.88120 2.16474 1.90531 2.21309 2.19735 1.96960 2.11623 2.06177 2.10704 2.11438 2.09527 2.06758 2.12033 2.11886 2.10247 2.06185 2.08803 2.11983 2.07533 2.01421 2.18278 2.08620 2.14022 2.06659 2.07638 1.97579 1.89052 1.89299 1.92840 1.92884 1.84191 2.09924 2.11098 2.07297 2.18198 2.01082 2.09039 2.10994 2.09506 2.07818 2.10319 2.06004 2.11995 2.08883 2.07100 2.12335 2.09764 2.06317 2.12238 1.93589 1.93594 1.92942 1.86751 1.89656 1.89679 0.03142 -3.11938 -0.03106 3.11007 3.13990 -3.13553 0.00531 -0.00019 -3.14086 1.02361 -1.12819 -3.13859 -1.10521 3.02618 1.01578 -3.11987 1.01152 -0.99888 1.04882 -3.10918 -1.09320 -3.10314 -0.97796 1.03803 -1.09100 1.03418 3.05017 3.06132 -1.09751 0.93414 -1.06147 1.06288 3.09454 0.94418 3.06853 -1.18299 3.10365 -1.05354 0.99817 0.98036 3.10635 -1.12512 -1.03741 1.08859 3.14030 3.11941 0.98783 -1.03013 0.98203 -1.14955 3.11567 -1.03541 3.11620 1.09823 1.05548 -1.04438 -3.12349 -1.08637 3.09696 1.01785 -3.10854 1.07479 -1.00432 -1.04662 3.13602 1.03805 1.08059 -1.01996 -3.11792 3.10768 1.00713 -1.09084 0.96104 -2.19007 3.10205 -0.04907 -1.15695 1.97512 -3.14026 0.00196 0.00183 -3.13914 3.13962 0.00001 -0.00241 3.14117 0.00084 3.14071 -3.14137 -0.00151 0.00028 -3.13984 3.13983 -0.00029 3.13796 -0.00292 -0.00195 3.14036 -3.13848 0.00233 0.00168 -3.14070 3.13537 -0.00792 -0.00660 3.13329 3.14133 -0.00044 0.00012 3.14154 -3.14103 0.00029 0.00020 3.14151 -0.00830 3.13500 2.13663 -1.00326 -2.15558 0.98772 -1.04001 1.03283 3.13816 3.11936 -1.09098 1.01435 1.08732 -3.12302 -1.01770 -3.14029 0.00099 0.00034 -3.14157 3.14069 -0.00061 -0.00002 -3.14133 -0.00039 3.14153 3.14138 0.00011 -0.00024 3.14105 -3.14155 -0.00025 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00021 -0.00015 -0.00019 -0.00020 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00013 -0.00011 -0.00012 -0.00014 -0.00040 -0.00029 -0.00038 -0.00039 -0.00027 -0.00037 -0.00034 -0.00022 -0.00032 0.00015 0.00017 0.00017 0.00016 0.00018 0.00018 0.00018 0.00020 0.00019 0.00175 0.00202 0.00157 0.00185 0.00183 0.00211 0.00013 0.00007 -0.00010 -0.00017 -0.00009 -0.00007 0.00012 0.00013 0.00000 0.00000 0.00006 0.00007 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00009 -0.00003 0.00008 0.00004 -0.00008 0.00002 -0.00010 -0.00020 -0.00032 -0.00023 -0.00034 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00041 0.00053 0.00038 0.00049 0.00043 0.00055 0.00051 0.00051 0.00051 0.00055 0.00056 0.00055 0.00053 0.00053 0.00053 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00002 0.00002 -0.00001 2.68877 2.68560 2.35455 2.39353 2.47762 2.69760 2.70647 2.93023 2.92822 2.09612 2.09741 2.92243 2.09646 2.09690 2.91976 2.09617 2.09459 2.92183 2.09620 2.09837 2.93360 2.08726 2.09405 2.91812 2.09706 2.09635 2.86844 2.08554 2.09291 2.09166 2.08937 2.09087 2.67772 2.68448 2.66320 2.05889 2.64568 2.06797 2.68136 2.06876 2.69642 2.06674 2.84558 2.69421 2.68722 2.89622 2.90584 2.09706 2.09683 2.69238 2.68645 2.65219 2.06908 2.65386 2.06865 2.06706 2.06868 2.08489 2.08481 2.08742 2.19174 1.99967 1.99488 2.01157 1.89748 1.90002 1.89296 1.89986 1.85577 1.99837 1.92026 1.89078 1.90421 1.89780 1.84612 1.98366 1.90007 1.91063 1.90346 1.91045 1.85083 1.97075 1.92103 1.90891 1.89782 1.90681 1.85487 1.97371 1.92414 1.91122 1.89573 1.88702 1.86874 1.97139 1.90458 1.90515 1.91235 1.91362 1.85295 1.98156 1.93730 1.90803 1.86380 1.88370 1.88630 1.93758 1.94758 1.93619 1.88248 1.87595 1.88120 2.16474 1.90519 2.21321 2.19735 1.96963 2.11621 2.06181 2.10702 2.11436 2.09527 2.06758 2.12033 2.11886 2.10246 2.06187 2.08805 2.11984 2.07529 2.01421 2.18280 2.08618 2.14020 2.06661 2.07637 1.97576 1.89051 1.89303 1.92839 1.92882 1.84194 2.09924 2.11096 2.07298 2.18195 2.01086 2.09038 2.10994 2.09505 2.07819 2.10321 2.06005 2.11993 2.08884 2.07098 2.12336 2.09763 2.06318 2.12237 1.93586 1.93595 1.92940 1.86752 1.89659 1.89679 0.03145 -3.11907 -0.03175 3.10960 3.14006 -3.13553 0.00519 0.00016 -3.14055 1.02351 -1.12828 -3.13867 -1.10525 3.02614 1.01575 -3.11992 1.01147 -0.99892 1.04866 -3.10932 -1.09335 -3.10333 -0.97812 1.03785 -1.09118 1.03403 3.05000 3.06133 -1.09751 0.93417 -1.06146 1.06289 3.09456 0.94418 3.06853 -1.18298 3.10352 -1.05370 0.99799 0.98020 3.10616 -1.12533 -1.03756 1.08840 3.14010 3.11931 0.98773 -1.03026 0.98192 -1.14966 3.11554 -1.03553 3.11607 1.09809 1.05508 -1.04466 -3.12387 -1.08676 3.09669 1.01748 -3.10888 1.07457 -1.00464 -1.04646 3.13619 1.03822 1.08075 -1.01978 -3.11774 3.10785 1.00732 -1.09064 0.96279 -2.18805 3.10362 -0.04722 -1.15512 1.97723 -3.14012 0.00203 0.00173 -3.13930 3.13953 -0.00006 -0.00229 3.14130 0.00084 3.14071 -3.14131 -0.00144 0.00025 -3.13984 3.13978 -0.00031 3.13794 -0.00283 -0.00197 3.14044 -3.13843 0.00225 0.00170 -3.14080 3.13517 -0.00824 -0.00683 3.13295 3.14131 -0.00043 0.00013 3.14157 -3.14104 0.00030 0.00016 3.14150 -0.00789 3.13553 2.13700 -1.00276 -2.15515 0.98827 -1.03950 1.03335 3.13866 3.11991 -1.09042 1.01490 1.08785 -3.12249 -1.01717 -3.14032 0.00095 0.00035 -3.14157 3.14069 -0.00058 -0.00006 -3.14133 -0.00038 3.14155 3.14136 0.00011 -0.00019 3.14107 -3.14153 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.005881 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.156341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 22 24 24 25 25 26 26 27 28 29 29 29 14 15 14 23 5 20 24 7 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 44 45 46 16 17 18 47 19 48 20 49 20 50 23 25 26 23 29 51 52 27 28 27 53 28 54 55 56 57 58 59 1.4228 1.4212 1.246 1.2666 1.3111 1.4275 1.4322 1.5506 1.5495 1.1092 1.1099 1.5465 1.1094 1.1096 1.5451 1.1092 1.1084 1.5462 1.1093 1.1104 1.5524 1.1045 1.1081 1.5442 1.1097 1.1093 1.5179 1.1036 1.1075 1.1069 1.1056 1.1064 1.417 1.4206 1.4093 1.0895 1.4 1.0943 1.4189 1.0947 1.4269 1.0937 1.5058 1.4257 1.422 1.5326 1.5377 1.1097 1.1096 1.4247 1.4216 1.4035 1.0949 1.4044 1.0947 1.0938 1.0947 1.1033 1.1032 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 14 5 4 7 7 7 8 8 30 6 6 6 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 44 44 45 1 1 2 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 23 23 25 23 23 23 29 29 51 3 3 21 5 5 27 21 21 27 21 21 28 24 24 25 24 24 26 22 22 22 57 57 58 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 15 20 24 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 2 12 12 16 17 17 18 47 47 19 48 48 20 49 49 20 50 50 18 19 19 25 26 26 29 51 52 51 52 52 21 22 22 27 28 28 27 53 53 28 54 54 25 55 55 26 56 56 57 58 59 58 59 59 125.5758 114.5678 114.299 115.2554 108.7178 108.8631 108.4603 108.8515 106.3274 114.498 110.0226 108.3336 109.1042 108.7357 105.775 113.6552 108.865 109.472 109.0596 109.4608 106.0457 112.9167 110.066 109.373 108.7372 109.2518 106.2758 113.0828 110.2451 109.5032 108.6199 108.1183 107.0724 112.9524 109.1243 109.1581 109.5696 109.6431 106.1652 113.5496 111.0019 109.3233 106.7833 107.9187 108.0702 111.0156 111.5885 110.9356 107.8586 107.4831 107.7847 124.0304 109.1662 126.801 125.8991 112.8497 121.2512 118.1307 120.7245 121.1449 120.0504 118.4638 121.4858 121.402 120.4626 118.1354 119.6352 121.4571 118.9076 115.4056 125.0641 119.5303 122.6255 118.407 118.9676 113.2043 108.319 108.4602 110.4893 110.5145 105.5336 120.2775 120.9501 118.7723 125.0181 115.2113 119.7706 120.8908 120.0381 119.0711 120.5041 118.0318 121.4642 119.6811 118.6596 121.6592 120.1858 118.211 121.6032 110.9183 110.9212 110.5475 107.0004 108.6651 108.678 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 14 14 20 5 5 4 4 8 8 8 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 42 42 43 43 1 1 17 17 1 1 16 16 15 15 47 47 15 15 48 48 16 16 49 49 17 17 50 50 25 25 26 26 23 23 26 26 23 23 25 25 29 29 51 51 52 52 23 23 23 51 51 51 52 52 52 5 5 28 28 5 5 27 27 21 21 53 53 21 21 54 1 1 1 1 4 4 4 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 14 14 15 15 5 20 20 24 24 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 2 12 16 17 24 18 19 27 28 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 18 47 18 47 19 48 19 48 20 49 20 49 20 50 20 50 4 19 4 19 4 18 4 18 3 22 3 22 27 53 27 53 28 54 28 54 3 21 3 21 3 21 57 58 59 57 58 59 57 58 59 25 55 25 55 26 56 26 56 24 55 24 55 24 56 24 1.8001 -178.7272 -1.7796 178.1941 179.903 -179.6524 0.3042 -0.0111 -179.9581 58.6483 -64.6406 -179.8278 -63.3238 173.3873 58.2001 -178.7554 57.9557 -57.2315 60.093 -178.1432 -62.6358 -177.7966 -56.0327 59.4746 -62.5095 59.2543 174.7617 175.4006 -62.8829 53.5225 -60.818 60.8985 177.3039 54.0975 175.814 -67.7806 177.8258 -60.3634 57.1909 56.1702 177.981 -64.4647 -59.4392 62.3716 179.9259 178.729 56.5987 -59.0223 56.2662 -65.8642 178.5149 -59.3247 178.5449 62.924 60.4745 -59.8383 -178.9626 -62.2445 177.4427 58.3184 -178.1062 61.5809 -57.5433 -59.9667 179.6806 59.4762 61.9135 -58.4393 -178.6437 178.0567 57.704 -62.5004 55.0637 -125.4819 177.7341 -2.8115 -66.2882 113.1662 -179.9234 0.1122 0.105 -179.8594 179.8869 0.0006 -0.1381 179.9756 0.0483 179.9493 -179.9874 -0.0865 0.016 -179.8995 179.8988 -0.0167 179.7916 -0.1676 -0.1116 179.9292 -179.8215 0.1335 0.0962 -179.9489 179.6436 -0.4536 -0.3784 179.5244 179.9849 -0.0251 0.007 179.997 -179.9676 0.0164 0.0113 179.9952 -0.4756 179.6223 122.4196 -57.4825 -123.5056 56.5923 -59.5884 59.1769 179.8033 178.7262 -62.5085 58.1179 62.2987 -178.936 -58.3096 -179.9252 0.0566 0.0195 -179.9986 179.9485 -0.0349 -0.0014 -179.9849 -0.0223 179.9964 179.9876 0.0063 -0.014 179.9689 -179.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 364.26839999999976 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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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 2.3115 2.5087 -2.0084 3.9586 -174.3131 -162.0661 -177.5693 -16.4691 5.4024 0.8881 -2.9969 9.2501 -6.2531 -16.4691 5.4024 0.8881 306.3443 -81.8403 6.5809 -12.1487 114.2602 -71.1623 -56.4235 -9.0133 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0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 322 323 323 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 18657 LenP2D= 55542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.70D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 321 321 321 321 321 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1265.33347606810 -1264.73758908905 0.595886979050 -1263.48581397824 1.251775110813 -1265.77576739982 -2.289953421585 -1265.89894140646 -0.123174006639 -1265.96665196618 -0.067710559721 -1265.97740122320 -0.010749257017 -1265.97995837312 -0.002557149921 -1265.98021686676 -0.000258493645 -1265.98025155046 -0.000034683693 -1265.98032273396 -0.000071183502 -1265.98032960714 -0.000006873178 -1265.98032672054 0.000002886597 -1265.98033418345 -0.000007462912 -1265.98033495282 -0.000000769370 -1265.98033495762 -0.000000004797 -1265.98033495837 -0.000000000754 -1265.98033495841 -0.000000000033 -1265.98033495847 -0.000000000062 -1265.98033496 19 1.261569132190e+03 -7.911418010636e+03 2.902291039286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 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. 9.09425703e-01 9.87011234e-01 -7.90159781e-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 53 54 55 56 57 58 59 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004393373 0.001311764 -0.006479978 -0.025999097 0.004347589 0.021271988 -0.016396143 -0.018787423 0.012965965 0.015440572 -0.000254567 -0.042329226 -0.021427388 -0.007946013 0.047405335 0.001946021 -0.003763993 -0.006419267 0.001924883 0.006506265 0.009490163 0.001272079 -0.003666484 0.002944292 0.007707171 0.001296359 -0.008462089 0.001474045 0.006242481 -0.001809913 -0.003699556 -0.001149726 0.004084895 -0.000644525 -0.011435468 0.001435280 -0.002638752 0.005510622 -0.004330585 0.045254035 -0.015726736 -0.002573070 -0.022213770 0.005495589 -0.007542732 0.003851323 -0.008920692 -0.002079198 0.006040655 0.006454583 -0.000837151 -0.002359343 -0.010674540 -0.003369199 0.002439050 0.011019983 -0.001400735 0.024539181 -0.001488572 -0.009592234 -0.000589730 0.003940711 -0.002099166 0.010281405 -0.000844605 0.006165436 -0.022025157 0.017853690 -0.006684801 -0.011026311 0.004488204 0.004470138 0.011995367 0.006231227 -0.008727672 0.004450861 -0.011762621 0.010944663 -0.013285101 0.015356424 -0.015506385 -0.000461678 -0.005465663 0.014486217 -0.007064609 -0.004241760 0.000736458 -0.001101657 0.004215795 0.005964589 0.008471708 -0.001588508 0.000413254 0.000526630 -0.004561983 -0.006509904 0.003685442 0.007291956 -0.001438018 0.001055905 -0.004892734 0.006198394 -0.007380637 -0.000246936 0.001204625 -0.005864741 -0.006778408 0.001086843 -0.001789977 0.002749548 0.007082974 -0.000252744 0.005180863 -0.006269580 0.006900918 -0.001516817 -0.001587531 0.003117305 -0.003504813 -0.006678203 0.006143403 0.005135446 -0.000478622 0.000248649 -0.001002677 0.006911380 0.001262676 0.000146818 -0.006802984 -0.006048044 -0.005853456 0.000184603 -0.004635218 0.004848019 -0.004799931 -0.002252985 0.003146881 0.006119436 0.003284115 -0.004955410 0.000244542 0.005366003 0.004216706 0.001029172 -0.004654446 -0.002930660 -0.000257569 -0.003190297 0.004665888 0.000593517 0.007122396 0.003925358 -0.004064551 0.000721063 0.000474455 -0.009437481 -0.004293962 0.003639999 -0.002308710 -0.006253345 -0.000789605 0.001127591 0.007623488 -0.001911441 -0.000935847 0.005117597 -0.002262672 0.002878754 -0.004107271 -0.003693903 0.000670093 -0.000221459 0.000802587 0.006072833 -0.001779377 0.006123076 -0.002371097 0.047405335 0.009442318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.03279092630 -1266.03281103361 -0.000020107309 -1266.03281088062 0.000000152989 -1266.03281121069 -0.000000330072 -1266.03281131380 -0.000000103111 -1266.03281131539 -0.000000001594 -1266.03281131572 -0.000000000327 -1266.03281131578 -0.000000000057 -1266.03281132 8 1.259648108115e+03 -7.835526151660e+03 2.865636713429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 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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V V V V V V V V V V V V V V V V V V V V V V V V -18.832893 -18.781997 -18.755443 -14.048889 -14.046308 -10.050465 -9.993542 -9.990352 -9.950961 -9.948858 -9.930228 -9.928527 -9.927416 -9.927186 -9.925696 -9.924574 -9.923833 -9.921520 -9.920975 -9.919757 -9.910265 -9.907055 -9.895546 -9.893133 -9.888866 -9.888130 -9.885665 -9.884186 -9.877734 -1.030058 -0.961288 -0.950327 -0.949823 -0.809237 -0.793328 -0.751862 -0.740736 -0.721693 -0.710998 -0.700885 -0.694750 -0.692400 -0.683404 -0.652929 -0.636980 -0.608211 -0.594180 -0.581029 -0.568335 -0.563265 -0.555666 -0.541489 -0.521761 -0.519221 -0.499142 -0.497216 -0.480500 -0.453753 -0.444258 -0.437331 -0.434059 -0.430517 -0.421252 -0.416358 -0.416204 -0.407368 -0.407014 -0.405291 -0.396137 -0.392197 -0.391992 -0.388779 -0.385336 -0.380442 -0.373810 -0.368557 -0.358948 -0.357998 -0.351101 -0.348469 -0.340649 -0.339301 -0.334387 -0.328053 -0.325267 -0.323320 -0.322024 -0.319248 -0.314358 -0.309740 -0.305887 -0.303068 -0.300401 -0.297155 -0.292158 -0.281050 -0.273170 -0.271396 -0.266130 -0.252982 -0.248683 -0.244061 -0.241955 -0.214183 -0.204645 -0.189330 -0.132892 -0.083972 -0.068037 -0.056509 -0.051687 -0.021473 0.007371 0.040950 0.071298 0.077358 0.079604 0.086006 0.088778 0.090361 0.093036 0.103257 0.104927 0.109932 0.113495 0.121485 0.126476 0.129952 0.135494 0.138757 0.141433 0.143445 0.146366 0.148230 0.152072 0.152498 0.155488 0.156176 0.159932 0.161946 0.162114 0.165851 0.168344 0.172740 0.174446 0.179168 0.181156 0.183667 0.185366 0.187070 0.190970 0.193053 0.194299 0.198774 0.200436 0.205519 0.209809 0.212657 0.222851 0.227193 0.230437 0.233242 0.241232 0.246965 0.258390 0.259773 0.261550 0.263616 0.268420 0.271773 0.272571 0.273330 0.278909 0.289904 0.291792 0.297886 0.300734 0.303523 0.303816 0.309449 0.310635 0.315401 0.315645 0.317388 0.325405 0.327886 0.331286 0.335457 0.340847 0.342032 0.345844 0.347688 0.349416 0.353984 0.360426 0.363671 0.369798 0.370834 0.375461 0.381370 0.384981 0.392728 0.396399 0.398031 0.402800 0.408453 0.409742 0.410884 0.415487 0.418161 0.421102 0.424506 0.429762 0.432279 0.441683 0.446755 0.448451 0.455162 0.459940 0.462607 0.469886 0.472023 0.478135 0.482096 0.484681 0.495164 0.497595 0.503284 0.511240 0.518964 0.533950 0.541422 0.577675 0.587416 0.593595 0.596343 0.601090 0.602342 0.609593 0.620128 0.623354 0.628550 0.634836 0.640036 0.641752 0.650774 0.657065 0.690732 0.695559 0.709946 0.722103 0.736109 0.755189 0.758088 0.775039 0.789425 0.806272 0.819420 0.842406 0.862093 0.865592 0.877954 0.885376 0.895570 0.905612 0.912367 0.919416 0.921777 0.929965 0.940399 0.948907 0.955053 0.966854 0.972398 0.982064 0.994608 0.997991 1.013575 1.017954 1.027885 1.029292 1.040764 1.046857 1.049358 1.062524 1.070304 1.084419 1.086426 1.093714 1.099794 1.101387 1.116881 1.129121 1.132633 1.137991 1.144519 1.165101 1.171517 1.185876 1.195401 1.205023 1.223353 1.233304 1.252726 1.280378 1.288956 1.294127 1.316811 1.324751 1.338408 1.388648 1.395361 1.427808 1.457384 1.462967 1.470707 1.481185 1.543906 1.663606 1.678480 1.749028 22.264947 22.285896 22.386373 22.494398 22.500032 22.522112 22.547946 22.557624 22.560832 22.566542 22.594937 22.596661 22.609147 22.629771 22.653022 22.655264 22.660980 22.668033 22.673466 22.682486 22.694654 22.715027 22.755481 22.766931 31.473828 31.585505 41.508195 41.524954 41.541075 29.114711 29.116438 29.117114 22.045375 22.045367 15.957534 15.957226 15.956102 15.954663 15.954518 15.953584 15.954032 15.954216 15.954248 15.954530 15.955779 15.954215 15.954010 15.953989 15.954290 15.956211 15.958219 15.958181 15.958502 15.958389 15.958907 15.958212 15.957312 15.957571 2.514292 2.807373 2.124237 2.581076 1.586586 1.564651 1.583969 1.552072 1.416226 1.514097 1.609129 1.534976 1.633232 1.560164 1.662416 1.570433 1.628958 1.474473 1.545361 1.555728 1.527447 1.446613 1.685010 1.333551 1.328812 1.245042 1.312105 1.572075 1.331629 1.730291 1.455053 1.451247 1.355818 1.307631 0.949312 0.988876 1.534235 1.408089 1.361422 1.227274 1.495031 1.190930 1.217328 1.168130 1.255968 1.210825 1.820978 1.246061 1.541284 1.181101 1.122111 1.390261 1.312284 1.561245 1.547961 1.432145 1.492982 1.369349 1.614191 1.685184 1.175052 1.506918 1.286214 1.233869 1.616959 1.196839 1.182726 1.227579 1.134871 1.316084 1.497204 1.147811 1.185933 2.421497 1.577812 2.330409 1.976498 1.778753 1.875247 2.151260 1.423180 1.433307 1.883221 1.884651 2.144019 1.082005 1.097295 1.213871 1.028591 1.120173 1.524156 1.427967 1.666493 1.474077 1.214365 1.556758 1.137481 1.279785 1.182284 1.369316 1.398071 1.234337 1.291542 1.396136 1.426219 1.324601 1.319638 1.401180 1.331746 1.405417 1.313669 1.254447 1.361017 1.291909 1.172737 1.327039 1.143052 1.328372 1.272842 1.258864 1.372069 0.971321 1.221918 1.480284 1.488512 1.093546 1.355285 1.177922 1.553587 1.319788 1.566961 1.747273 1.594203 1.549154 1.344447 1.335445 1.573253 1.475318 1.681133 1.817109 1.396499 1.341710 1.633223 1.652674 1.443820 1.468078 1.310666 1.296183 1.462641 1.443545 1.426171 1.480676 1.761125 1.340036 1.456227 1.452862 1.421723 1.618476 1.669962 1.563949 1.672568 1.587188 1.633828 1.601828 1.660084 1.631115 1.711487 2.025041 1.691695 1.783184 1.861264 1.634075 1.917333 1.693217 2.108006 1.964110 2.214864 2.071809 2.134836 2.308739 2.001541 1.799403 1.970226 1.890183 2.059721 2.336003 2.271211 2.385304 2.086164 1.469753 2.158418 2.308909 1.931073 2.264344 2.360924 2.121584 2.217485 2.117245 2.241074 2.842580 2.131021 2.228617 2.165664 2.037414 1.965663 2.027407 2.593329 3.021083 2.342959 3.032616 1.751033 2.204072 2.485189 1.968725 2.228254 2.036274 2.760104 2.292490 1.887729 2.174494 2.425676 2.107547 2.324894 2.365422 2.018718 2.637208 2.322047 2.346560 2.538684 2.378779 2.737966 2.960917 2.989861 2.907546 2.925863 2.792858 2.804545 2.966625 2.949725 2.846248 2.911226 2.869873 2.971480 2.930667 2.977938 2.896358 2.838310 3.005648 2.928019 2.998279 2.989556 2.862839 3.057764 2.763948 2.858809 2.864930 2.462201 2.774075 2.639539 2.595256 2.623993 2.720729 2.636604 2.744878 2.738868 2.916806 2.652003 2.722156 2.691658 2.616730 2.751407 2.689917 2.689355 2.653303 2.724549 2.722346 2.735643 2.729619 2.704369 2.749490 2.888362 2.866077 2.875063 2.816046 3.169581 2.982249 3.028928 3.602466 4.137365 5.139918 5.004422 5.377809 57.409782 57.413046 57.405208 57.416779 57.414693 57.409974 57.412561 57.407594 57.408460 57.409373 57.401329 57.408999 57.393703 57.400605 57.382346 57.383093 57.388974 57.386255 57.379257 57.367340 57.398361 57.399159 57.382854 57.381554 80.093441 80.040937 105.848266 105.840430 105.844686 1.259648108115D+03 PT24686.600S 2017-07-20T02:04:16.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13233 0.85928 0.94826 0.90066 1.05922 1.26910 1.12521 0.22830 0.45455 0.29447 1.13251 0.85914 0.97778 0.84389 1.26252 1.01914 1.10884 0.35577 0.36374 0.26187 1.13252 0.85917 0.97526 0.86640 1.23686 1.16103 0.97698 0.34561 0.31802 0.33197 1.15986 0.83005 0.90322 0.85084 1.02457 0.81468 1.04532 0.10996 0.26776 0.09145 1.15996 0.82989 0.91105 0.84576 1.00986 0.79358 1.05515 0.15299 0.24393 0.05120 1.17427 0.81420 0.72376 0.62356 0.90455 0.87407 0.89346 0.17185 0.09451 0.14837 1.17426 0.81422 0.72415 0.61214 0.87489 0.90600 0.89517 0.10195 0.14494 0.14355 1.17424 0.81424 0.72349 0.61416 0.92342 0.87750 0.88027 0.18765 0.07968 0.11973 1.17426 0.81421 0.72646 0.59770 0.88141 0.90082 0.89326 0.08600 0.15487 0.13710 1.17425 0.81423 0.72626 0.61081 0.90508 0.86725 0.90656 0.18930 0.06451 0.14316 1.17426 0.81425 0.72557 0.59136 0.87724 0.90351 0.89519 0.07170 0.16012 0.15167 1.17419 0.81413 0.72519 0.66518 0.84761 0.90452 0.95629 0.08730 0.13763 0.20846 1.17422 0.81430 0.72614 0.67675 0.88099 0.91710 0.92428 0.14114 0.21570 0.23227 1.17462 0.81387 0.80900 0.25128 0.92273 0.72419 0.80421 0.07527 0.15921 0.07454 1.17434 0.81396 0.77068 0.30470 0.76135 0.95927 0.85128 -0.08655 -0.13249 0.19175 1.17434 0.81405 0.75386 0.52135 0.92373 0.94103 0.77291 0.04384 0.15629 0.23209 1.17434 0.81398 0.75435 0.52292 0.93727 0.92821 0.77333 0.08472 0.09256 0.23321 1.17433 0.81406 0.75188 0.53980 0.93282 0.92334 0.78389 0.13112 0.09918 0.23861 1.17433 0.81404 0.75153 0.53439 0.91747 0.93954 0.78359 0.07675 0.15439 0.23991 1.17428 0.81381 0.77022 0.33230 0.85905 0.94836 0.81654 -0.08345 -0.20681 0.19503 1.17430 0.81381 0.76219 0.40283 0.92332 0.83605 0.88539 -0.11403 0.07324 -0.12504 1.17422 0.81418 0.72733 0.62269 0.90559 0.87808 0.91347 0.12280 0.14928 0.16815 1.17459 0.81373 0.79235 0.35348 0.91613 0.86340 0.70158 0.04262 0.06615 0.18489 1.17433 0.81389 0.77534 0.32192 0.85493 0.85581 0.90547 0.02752 0.12559 -0.00804 1.17434 0.81395 0.75259 0.56037 0.92898 0.82007 0.88462 0.04594 0.20619 0.17161 1.17436 0.81397 0.75537 0.54493 0.93508 0.80208 0.88991 0.10972 0.16715 0.17609 1.17434 0.81396 0.75472 0.53596 0.93833 0.83083 0.86571 0.07147 0.18206 0.14821 1.17435 0.81400 0.75415 0.55229 0.93216 0.82457 0.87520 0.05648 0.21326 0.16122 1.17420 0.81434 0.72528 0.68256 0.88245 0.92691 0.91740 0.15742 0.20743 0.19905 0.51889 0.27411 0.51997 0.28135 0.52114 0.27236 0.51921 0.28662 0.51875 0.27995 0.52054 0.24501 0.52242 0.27911 0.51856 0.28019 0.52013 0.25238 0.51845 0.25886 0.51929 0.27826 0.51912 0.28185 0.51243 0.26193 0.51346 0.24942 0.51801 0.27679 0.51613 0.26357 0.51535 0.26873 0.51558 0.23388 0.51666 0.24285 0.51579 0.23762 0.51625 0.24145 0.51611 0.25704 0.51269 0.25204 0.52029 0.22557 0.51404 0.20783 0.51325 0.21819 0.51486 0.22160 0.51147 0.24609 0.51345 0.26435 0.51466 0.26750 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 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271384 -0.185199 -0.203794 -0.097697 -0.053375 -0.422597 -0.391263 -0.394385 -0.366097 -0.401414 -0.364880 -0.520521 -0.702882 0.191089 0.391715 -0.333487 -0.314884 -0.389035 -0.385933 0.380658 0.367946 -0.475807 0.091078 0.153233 -0.358659 -0.368656 -0.315588 -0.357666 -0.687051 0.207003 0.198684 0.206495 0.194173 0.201295 0.234444 0.198466 0.201254 0.227492 0.222693 0.202454 0.199030 0.225641 0.237122 0.205196 0.220300 0.215916 0.250542 0.240492 0.246585 0.242300 0.226848 0.235272 0.254142 0.278136 0.268552 0.263542 0.242433 0.222195 0.217841 0.00000 -10.05047 -9.99354 -9.99035 -9.95096 -9.94886 -9.93023 -9.92853 -9.92742 -9.92719 -9.92570 -9.92457 -9.92383 -9.92152 -9.92098 -9.91976 -9.91026 -9.90706 -9.89555 -9.89313 -9.88887 -9.88813 -9.88567 -9.88419 -9.87773 -1.03006 -0.96129 -0.95033 -0.94982 -0.80924 -0.79333 -0.75186 -0.74074 -0.72169 -0.71100 -0.70089 -0.69475 -0.69240 -0.68340 -0.65293 -0.63698 -0.60821 -0.59418 -0.58103 -0.56834 -0.56327 -0.55567 -0.54149 -0.52176 -0.51922 -0.49914 -0.49722 -0.48050 -0.45375 -0.44426 -0.43733 -0.43406 -0.43052 -0.42125 -0.41636 -0.41620 -0.40737 -0.40701 -0.40529 -0.39614 -0.39220 -0.39199 -0.38878 -0.38534 -0.38044 -0.37381 -0.36856 -0.35895 -0.35800 -0.35110 -0.34847 -0.34065 -0.33930 -0.33439 -0.32805 -0.32527 -0.32332 -0.32202 -0.31925 -0.31436 -0.30974 -0.30589 -0.30307 -0.30040 -0.29715 -0.29216 -0.28105 -0.27317 -0.27140 -0.26613 -0.25298 -0.24868 -0.24406 -0.24196 -0.21418 -0.20464 -0.18933 -0.13289 -0.08397 -0.06804 -0.05651 -0.05169 -0.02147 0.00737 0.04095 0.07130 0.07736 0.07960 0.08601 0.08878 0.09036 0.09304 0.10326 0.10493 0.10993 0.11349 0.12148 0.12648 0.12995 0.13549 0.13876 0.14143 0.14344 0.14637 0.14823 0.15207 0.15250 0.15549 0.15618 0.15993 0.16195 0.16211 0.16585 0.16834 0.17274 0.17445 0.17917 0.18116 0.18367 0.18537 0.18707 0.19097 0.19305 0.19430 0.19877 0.20044 0.20552 0.20981 0.21266 0.22285 0.22719 0.23044 0.23324 0.24123 0.24697 0.25839 0.25977 0.26155 0.26362 0.26842 0.27177 0.27257 0.27333 0.27891 0.28990 0.29179 0.29789 0.30073 0.30352 0.30382 0.30945 0.31064 0.31540 0.31564 0.31739 0.32540 0.32789 0.33129 0.33546 0.34085 0.34203 0.34584 0.34769 0.34942 0.35398 0.36043 0.36367 0.36980 0.37083 0.37546 0.38137 0.38498 0.39273 0.39640 0.39803 0.40280 0.40845 0.40974 0.41088 0.41549 0.41816 0.42110 0.42451 0.42976 0.43228 0.44168 0.44675 0.44845 0.45516 0.45994 0.46261 0.46989 0.47202 0.47814 0.48210 0.48468 0.49516 0.49759 0.50328 0.51124 0.51896 0.53395 0.54142 0.57767 0.58742 0.59360 0.59634 0.60109 0.60234 0.60959 0.62013 0.62335 0.62855 0.63484 0.64004 0.64175 0.65077 0.65707 0.69073 0.69556 0.70995 0.72210 0.73611 0.75519 0.75809 0.77504 0.78942 0.80627 0.81942 0.84241 0.86209 0.86559 0.87795 0.88538 0.89557 0.90561 0.91237 0.91942 0.92178 0.92997 0.94040 0.94891 0.95505 0.96685 0.97240 0.98206 0.99461 0.99799 1.01358 1.01795 1.02789 1.02929 1.04076 1.04686 1.04936 1.06252 1.07030 1.08442 1.08643 1.09371 1.09979 1.10139 1.11688 1.12912 1.13263 1.13799 1.14452 1.16510 1.17152 1.18588 1.19540 1.20502 1.22335 1.23330 1.25273 1.28038 1.28896 1.29413 1.31681 1.32475 1.33841 1.38865 1.39536 1.42781 1.45738 1.46297 1.47071 1.48119 1.54391 1.66361 1.67848 1.74903 22.26495 22.28590 22.38637 22.49440 22.50003 22.52211 22.54795 22.55762 22.56083 22.56654 22.59494 22.59666 22.60915 22.62977 22.65302 22.65526 22.66098 22.66803 22.67347 22.68249 22.69465 22.71503 22.75548 22.76693 31.47383 31.58551 41.50819 41.52495 41.54108 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 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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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13233 0.85933 0.94552 0.89902 1.02476 1.18376 1.22975 0.21408 0.34394 0.45800 1.13253 0.85914 0.97828 0.85457 1.29193 1.07375 1.01214 0.40120 0.26367 0.34228 1.13255 0.85914 0.97694 0.86769 1.29985 1.06834 0.99388 0.41621 0.25463 0.35091 1.15996 0.82996 0.90284 0.85361 0.98521 0.99954 0.85377 0.15262 0.10371 0.26405 1.15996 0.82997 0.90197 0.85707 0.98034 0.99736 0.86176 0.15539 0.10171 0.26602 1.17432 0.81422 0.72229 0.64251 0.89294 0.85032 0.90423 0.16597 0.06241 0.17955 1.17431 0.81425 0.72301 0.62616 0.86442 0.87882 0.90842 0.08099 0.12359 0.18427 1.17429 0.81426 0.72272 0.63407 0.91592 0.88683 0.85440 0.17616 0.12310 0.07247 1.17431 0.81425 0.72471 0.61280 0.86728 0.87771 0.90763 0.06596 0.11757 0.19665 1.17430 0.81427 0.72442 0.62985 0.91827 0.86249 0.87467 0.19908 0.11296 0.07100 1.17431 0.81427 0.72404 0.61057 0.86313 0.87576 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1.17443 0.81398 0.77349 0.35923 0.84398 0.91652 0.80694 0.03065 -0.05266 0.16977 1.17439 0.81396 0.75127 0.58536 0.92774 0.90112 0.78084 0.05097 0.11269 0.22856 1.17440 0.81401 0.75501 0.56006 0.91956 0.92122 0.76561 0.07031 0.16540 0.19297 1.17436 0.81402 0.75213 0.55431 0.91740 0.92007 0.77805 0.02992 0.17260 0.19817 1.17440 0.81400 0.75487 0.56876 0.93186 0.89859 0.77653 0.07258 0.14062 0.22004 1.17423 0.81436 0.72343 0.69594 0.85336 0.92354 0.93214 0.13761 0.19460 0.23526 0.51384 0.28532 0.51400 0.29185 0.51529 0.28954 0.51388 0.29586 0.51381 0.29098 0.51585 0.26809 0.51526 0.28059 0.51323 0.29613 0.51376 0.25355 0.51350 0.27509 0.51405 0.29677 0.51401 0.29310 0.50821 0.25991 0.50600 0.25413 0.51072 0.27035 0.51138 0.27401 0.51079 0.27850 0.50558 0.18662 0.51049 0.23247 0.51093 0.23393 0.50870 0.20905 0.50770 0.25898 0.50792 0.25970 0.51730 0.23678 0.50904 0.20983 0.50924 0.21473 0.51145 0.23371 0.50879 0.26039 0.50873 0.25972 0.51075 0.27945 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 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290493 -0.209487 -0.220142 -0.105264 -0.111524 -0.408755 -0.378240 -0.374228 -0.358876 -0.381304 -0.350753 -0.511257 -0.698082 0.221130 0.376941 -0.302791 -0.382641 -0.334372 -0.267298 0.160844 0.305011 -0.481835 0.126259 0.163670 -0.326898 -0.338548 -0.311023 -0.352242 -0.684467 0.200844 0.194151 0.195170 0.190259 0.195206 0.216062 0.204153 0.190649 0.232684 0.211403 0.189184 0.192898 0.231884 0.239871 0.218935 0.214606 0.210714 0.307796 0.257036 0.255134 0.282249 0.233319 0.232373 0.245919 0.281138 0.276025 0.254840 0.230820 0.231550 0.209793 0.00000 1.44693115e+00 -4.49676706e-01 1.18745913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6777 -1.1430 0.3018 3.8631 -162.5979 -183.4226 -172.4167 26.7641 -14.1818 -0.2322 10.2145 -10.6102 0.3957 26.7641 -14.1818 -0.2322 187.3338 -157.5878 99.9528 -3.8853 -249.2240 74.3335 -12.6571 -54.1967 30.2956 2.5774 -30367.1723 -3600.0538 -1197.8284 2756.3982 -1294.1131 1586.1160 -355.6987 -467.8969 -330.1000 -6376.2997 -5231.5047 -751.2580 109.7228 -197.5340 400.9435 0 -1266.0328113 9.301E-9 8.599E-6 7.5942535,-7.888457,0.2942035,19.8984734,-10.5438452,-0.1726679 C01 [X(C24H30N2O3)] 1.4469312 -0.4496767 0.1187459 @ 0.000013267 -0.000027191 0.000002206 0.000014646 -0.000006838 0.000011729 -0.000004494 0.000005723 -0.000004901 0.000026998 -0.000021118 0.000000412 -0.000036428 0.000020241 0.000001960 -0.000001415 0.000000101 -0.000003897 0.000004953 -0.000004864 -0.000002286 0.000002753 0.000004620 0.000003655 -0.000003235 0.000001170 -0.000000301 -0.000000300 -0.000003802 0.000005829 0.000002544 0.000000489 -0.000008397 0.000001589 -0.000012763 -0.000013653 0.000003090 0.000000922 -0.000001473 -0.000013960 0.000019799 -0.000006521 -0.000006815 0.000035310 0.000004700 -0.000032369 -0.000010320 0.000009972 0.000016877 -0.000011766 -0.000003896 0.000012179 -0.000014474 -0.000001401 0.000007351 -0.000001310 -0.000002171 -0.000022259 0.000008112 0.000010505 -0.000012933 0.000017648 -0.000006791 0.000009588 -0.000000068 0.000001911 0.000015656 -0.000007471 0.000017098 0.000028262 0.000009091 -0.000010467 0.000013436 -0.000009146 0.000005256 -0.000003443 -0.000007790 0.000000598 -0.000016223 -0.000004751 0.000010116 -0.000001384 -0.000000454 0.000000557 -0.000010216 0.000006472 0.000003394 -0.000000211 -0.000000212 -0.000001631 0.000001393 0.000001608 -0.000001227 -0.000000296 -0.000000056 -0.000003026 0.000001348 0.000002445 -0.000003085 -0.000000912 -0.000001634 -0.000000748 -0.000002105 -0.000000060 -0.000000143 -0.000001475 -0.000000814 -0.000002687 0.000002004 0.000001228 -0.000001670 -0.000001741 -0.000000640 -0.000002394 -0.000001417 0.000001458 -0.000001425 0.000000475 -0.000001154 -0.000001758 0.000000277 0.000000552 -0.000000311 -0.000000462 -0.000001695 0.000000387 0.000000923 0.000001474 0.000003079 -0.000000819 0.000000355 -0.000002604 0.000000430 0.000001126 -0.000003899 0.000000976 0.000001538 -0.000001504 -0.000000909 0.000003772 -0.000003995 -0.000003360 -0.000001411 -0.000002032 -0.000000680 0.000001428 0.000001956 -0.000002586 -0.000003962 -0.000000258 -0.000001005 0.000001482 -0.000000649 -0.000003980 0.000000614 0.000001706 -0.000002071 0.000001747 0.000002100 0.000001351 0.000000744 -0.000001458 0.000002686 0.000001486 0.000000227 -0.000000036 0.000000348 -0.000001183 0.000003146 0.000003561 -0.000001773 -0.000000810 -0.000001780 0.000001615 0.000002151 0.000000880 0.000004647 364.26839999999976 AuxInfo=1/0/N:13,29,11,22,9,7,6,8,10,12,25,26,27,28,18,19,16,17,21,24,20,15,23,14,5,4,3,2,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.1,28.1/rA:59OO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s10;s11;s1s2s12;s1;s15;s15;s16;s17;s4s18s19;;;s3s21s22;s5;s21;s21;s24s25;s24s26;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000144764 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.26839999999976 0 1 AuxInfo=1/0/N:13,29,11,22,9,7,6,8,10,12,25,26,27,28,18,19,16,17,21,24,20,15,23,14,5,4,3,2,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.1,28.1/rA:59OO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s10;s11;s1s2s12;s1;s15;s15;s16;s17;s4s18s19;;;s3s21s22;s5;s21;s21;s24s25;s24s26;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13867.inp" -scrdir="/scratch/" chk=000144764-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 000144764 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000284 0.000050 0.077169 0.022422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.328307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2444.2084843802 350 816 350 106 106 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 59 59 59 1.00e+00 60 F C24H30N2O3 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 0 0 0 0 364.26839999999976 AuxInfo=1/0/N:13,29,11,22,9,7,6,8,10,12,25,26,27,28,18,19,16,17,21,24,20,15,23,14,5,4,3,2,1/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.1,28.1/rA:59OO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s10;s11;s1s2s12;s1;s15;s15;s16;s17;s4s18s19;;;s3s21s22;s5;s21;s21;s24s25;s24s26;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549887 0.0428117 0.0395972 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= 27495 NPrTT= 139300 LenC2= 18657 LenP2D= 55542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.70D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 320 321 321 321 321 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1265.42197091799 -1264.81008784216 0.611883075826 -1263.75623615176 1.053851690397 -1265.78813845016 -2.031902298394 -1265.94205899244 -0.153920542280 -1266.01709949383 -0.075040501391 -1266.03045497831 -0.013355484480 -1266.03221949271 -0.001764514399 -1266.03245202534 -0.000232532633 -1266.03252799515 -0.000075969815 -1266.03273159197 -0.000203596819 -1266.03272147923 0.000010112739 -1266.03273868369 -0.000017204458 -1266.03274400347 -0.000005319778 -1266.03274482897 -0.000000825503 -1266.03274491317 -0.000000084201 -1266.03274491577 -0.000000002598 -1266.03274491598 -0.000000000214 -1266.03274491607 -0.000000000090 -1266.03274492 19 1.259648101016e+03 -7.835525621392e+03 2.865636291080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 939524096 MDV= 939272635 LenX= 939272635 LenY= 939149694 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523152 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= 550000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 2.28D+03 4.37D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 5.54D+02 4.81D+00. 177 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.86D+00 9.61D-02. 177 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 1.43D-03 2.83D-03. 101 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 2.02D-07 3.10D-05. 10 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 2.11D-11 3.35D-07. 2 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 4.85D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 821 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 649.496 72.605 243.050 -11.765 43.028 203.243 1086.393 192.370 466.121 6.459 151.015 404.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9538.800S 2017-07-22T01:11:00.000+02:00 -18.83288 -18.78200 -18.75544 -14.04889 -14.04631 -10.05045 -9.99355 -9.99035 -9.95097 -9.94887 -9.93023 -9.92853 -9.92742 -9.92720 -9.92571 -9.92457 -9.92385 -9.92153 -9.92099 -9.91977 -9.91027 -9.90706 -9.89555 -9.89313 -9.88886 -9.88812 -9.88566 -9.88419 -9.87773 -1.03005 -0.96128 -0.95033 -0.94982 -0.80924 -0.79334 -0.75186 -0.74074 -0.72169 -0.71100 -0.70089 -0.69475 -0.69240 -0.68340 -0.65293 -0.63698 -0.60821 -0.59418 -0.58103 -0.56834 -0.56327 -0.55567 -0.54149 -0.52176 -0.51923 -0.49914 -0.49723 -0.48050 -0.45375 -0.44426 -0.43733 -0.43405 -0.43052 -0.42125 -0.41636 -0.41620 -0.40737 -0.40702 -0.40529 -0.39614 -0.39220 -0.39199 -0.38878 -0.38533 -0.38044 -0.37381 -0.36856 -0.35895 -0.35800 -0.35110 -0.34847 -0.34065 -0.33930 -0.33439 -0.32805 -0.32527 -0.32332 -0.32203 -0.31925 -0.31436 -0.30974 -0.30589 -0.30307 -0.30040 -0.29716 -0.29216 -0.28105 -0.27317 -0.27140 -0.26613 -0.25298 -0.24869 -0.24406 -0.24195 -0.21419 -0.20465 -0.18934 -0.13290 -0.08398 -0.06803 -0.05652 -0.05169 -0.02148 0.00736 0.04095 0.07130 0.07736 0.07959 0.08600 0.08877 0.09036 0.09303 0.10326 0.10493 0.10993 0.11349 0.12149 0.12648 0.12996 0.13548 0.13876 0.14144 0.14345 0.14636 0.14823 0.15207 0.15249 0.15549 0.15617 0.15993 0.16194 0.16211 0.16585 0.16834 0.17275 0.17444 0.17917 0.18115 0.18365 0.18537 0.18705 0.19096 0.19305 0.19429 0.19877 0.20041 0.20552 0.20979 0.21266 0.22284 0.22719 0.23043 0.23323 0.24122 0.24696 0.25836 0.25977 0.26150 0.26359 0.26842 0.27177 0.27256 0.27334 0.27888 0.28984 0.29180 0.29789 0.30072 0.30352 0.30382 0.30945 0.31062 0.31537 0.31563 0.31740 0.32538 0.32788 0.33128 0.33541 0.34081 0.34202 0.34583 0.34767 0.34941 0.35399 0.36042 0.36366 0.36978 0.37083 0.37546 0.38137 0.38497 0.39270 0.39642 0.39801 0.40279 0.40844 0.40975 0.41087 0.41548 0.41816 0.42111 0.42451 0.42978 0.43228 0.44168 0.44674 0.44844 0.45516 0.45994 0.46261 0.46990 0.47205 0.47814 0.48211 0.48470 0.49519 0.49763 0.50328 0.51125 0.51895 0.53395 0.54144 0.57767 0.58743 0.59361 0.59635 0.60112 0.60238 0.60960 0.62013 0.62337 0.62856 0.63483 0.64005 0.64175 0.65078 0.65708 0.69076 0.69556 0.70994 0.72217 0.73614 0.75519 0.75810 0.77502 0.78941 0.80627 0.81945 0.84242 0.86210 0.86559 0.87796 0.88537 0.89556 0.90560 0.91235 0.91941 0.92174 0.92996 0.94039 0.94890 0.95505 0.96683 0.97240 0.98205 0.99460 0.99798 1.01355 1.01795 1.02787 1.02928 1.04072 1.04683 1.04934 1.06253 1.07031 1.08441 1.08642 1.09371 1.09980 1.10138 1.11688 1.12911 1.13263 1.13800 1.14451 1.16510 1.17149 1.18587 1.19539 1.20498 1.22336 1.23329 1.25272 1.28033 1.28895 1.29411 1.31681 1.32475 1.33841 1.38864 1.39536 1.42782 1.45738 1.46298 1.47073 1.48122 1.54391 1.66361 1.67848 1.74909 22.26494 22.28589 22.38638 22.49440 22.50003 22.52210 22.54794 22.55761 22.56082 22.56653 22.59493 22.59666 22.60914 22.62977 22.65302 22.65525 22.66098 22.66803 22.67347 22.68249 22.69464 22.71502 22.75547 22.76692 31.47383 31.58550 41.50820 41.52496 41.54107 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 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290579 -0.209482 -0.220139 -0.105256 -0.111512 -0.409007 -0.377882 -0.374005 -0.358950 -0.381416 -0.350687 -0.511276 -0.698092 0.221301 0.376933 -0.302776 -0.382726 -0.334385 -0.267257 0.160836 0.305289 -0.481811 0.126155 0.163653 -0.327148 -0.338410 -0.310984 -0.352301 -0.684483 0.200845 0.194187 0.195091 0.190208 0.195183 0.215993 0.204153 0.190620 0.232665 0.211426 0.189165 0.192873 0.231874 0.239844 0.218929 0.214614 0.210706 0.307894 0.257002 0.255143 0.282242 0.233302 0.232356 0.245928 0.281104 0.276014 0.254860 0.230825 0.231550 0.209798 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 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 C C -0.290579 -0.209482 -0.220139 -0.105256 -0.111512 -0.013975 0.007417 0.037171 0.035824 0.062675 0.031351 -0.039557 -0.053842 0.221301 0.376933 0.005117 -0.125725 -0.079243 0.014985 0.160836 0.305289 -0.016153 0.126155 0.163653 -0.081220 -0.057306 -0.034970 -0.097441 -0.012309 0.00000 -1.48574523e+00 -2.64294281e-01 -1.76766255e-01 6.49495858e+02 7.26052992e+01 2.43049627e+02 -1.17654435e+01 4.30283730e+01 2.03242635e+02 -4.6587 -0.0018 -0.0012 0.0010 2.6127 3.3605 7.3643 11.7229 18.1996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0521 11.4409 17.9489 24.8123 27.1156 32.8115 37.5873 43.5760 52.7729 62.9097 70.6927 81.7229 96.4036 108.8163 111.4592 142.6239 148.3238 154.7776 157.5536 190.1994 191.7476 201.3572 216.9420 237.1169 249.3558 257.8744 287.8961 292.8997 311.8562 329.9063 349.2511 383.3639 386.4638 392.3450 408.6748 420.1011 433.0586 453.4551 487.6712 496.8499 516.1847 523.7423 538.5820 578.2995 594.9504 618.3033 626.2593 635.8089 665.8437 713.4885 721.4960 729.9416 737.4427 746.3731 747.0006 788.9145 805.0045 815.2120 820.1831 831.1527 842.4940 852.3197 865.4636 868.8518 881.4603 895.0762 898.8079 899.6634 941.4778 948.2986 967.5577 986.2734 993.0166 993.3073 997.3207 1001.5178 1006.9199 1014.2018 1017.8197 1027.9585 1048.6227 1068.0015 1070.6022 1085.5829 1091.0147 1102.7053 1108.3992 1114.3467 1116.2351 1132.1340 1143.7189 1150.5305 1169.1470 1183.5399 1191.8229 1199.3315 1216.2952 1219.3371 1240.4407 1244.9085 1250.4141 1266.0722 1280.2265 1288.6245 1288.8066 1293.7956 1294.8955 1314.0760 1321.5041 1332.5477 1335.6642 1346.4710 1347.7007 1357.3423 1366.3421 1375.7200 1386.4613 1389.8405 1396.3126 1418.9346 1427.1724 1435.9834 1445.4696 1461.5065 1463.0553 1467.1649 1468.1601 1469.2534 1470.8889 1476.4230 1477.4566 1477.4851 1480.9237 1482.5820 1488.5267 1554.4935 1565.4632 1593.3749 1607.2466 1611.8358 1653.1995 2954.3723 2957.9850 2962.5563 2967.0268 2968.2687 2970.3530 2973.6924 2988.0807 2992.2842 2998.2019 3003.4115 3005.4563 3013.1221 3013.6257 3025.6058 3035.6568 3059.1635 3065.6419 3070.8095 3083.9098 3094.3967 3102.1889 3143.5453 3150.2150 3155.1310 3160.0928 3168.7042 3171.6875 3176.2807 3215.4124 4.1581 4.1977 4.2871 3.7628 4.9435 4.2206 4.3526 4.4482 6.6291 1.6944 4.2992 2.1030 3.2761 3.8188 3.7247 4.4555 3.3554 3.5504 3.9989 2.2130 1.3687 3.9295 6.5848 1.1530 2.3845 3.4582 2.7729 4.1817 5.6980 4.7054 3.9779 4.2097 2.8528 3.6391 2.9493 3.3370 3.6574 6.2588 3.0707 3.2037 4.1071 5.8163 2.6232 2.1781 5.6667 5.1388 5.6160 4.5291 3.7164 1.2744 3.1693 3.5886 1.2310 3.5155 4.4492 1.4465 1.5562 2.1433 3.4953 2.1705 1.2737 1.2978 3.2138 1.5183 1.5662 1.7253 2.1648 6.6247 1.4503 4.4184 2.1263 1.3286 1.3514 1.3589 2.6514 2.5921 1.3570 1.7561 1.5669 2.2726 2.0456 1.6716 2.4700 1.8024 2.7184 1.3401 1.2839 2.1618 2.0623 2.0663 2.2025 1.6682 1.9388 1.5469 1.7171 1.6946 1.4745 2.5105 3.7761 1.1870 1.3288 1.2615 1.2368 1.2018 1.1716 1.1537 1.3220 1.2283 1.3047 2.0592 1.4089 7.5902 1.4867 1.5146 1.5080 5.5843 7.2489 1.2183 1.2107 4.2158 4.0876 1.1183 1.0876 1.0790 1.0725 1.0933 1.0393 1.1050 2.2163 1.0883 1.0502 1.0474 1.0727 2.4765 1.0863 7.4761 7.4273 8.0175 6.7882 6.6243 10.9120 1.0590 1.0591 1.0601 1.0601 1.0602 1.0365 1.0620 1.0649 1.0946 1.0363 1.0642 1.0983 1.0979 1.0995 1.1000 1.1035 1.1013 1.1005 1.0994 1.0991 1.1003 1.0999 1.0882 1.0880 1.0884 1.0912 1.0959 1.0963 1.0967 1.0947 0.0001 0.0003 0.0008 0.0014 0.0021 0.0027 0.0036 0.0050 0.0109 0.0040 0.0127 0.0083 0.0179 0.0266 0.0273 0.0534 0.0435 0.0501 0.0585 0.0472 0.0296 0.0939 0.1826 0.0382 0.0874 0.1355 0.1354 0.2114 0.3265 0.3017 0.2859 0.3645 0.2510 0.3301 0.2902 0.3470 0.4041 0.7582 0.4303 0.4660 0.6448 0.9400 0.4483 0.4292 1.1818 1.1575 1.2977 1.0787 0.9708 0.3822 0.9720 1.1265 0.3944 1.1539 1.4628 0.5304 0.5942 0.8392 1.3853 0.8834 0.5327 0.5555 1.4183 0.6753 0.7170 0.8144 1.0304 3.1592 0.7574 2.3410 1.1728 0.7614 0.7851 0.7900 1.5538 1.5319 0.8107 1.0643 0.9564 1.4149 1.3253 1.1234 1.6681 1.2515 1.9064 0.9601 0.9294 1.5817 1.5140 1.5604 1.6975 1.3010 1.5614 1.2766 1.4371 1.4361 1.2852 2.1992 3.4233 1.0839 1.2241 1.1914 1.1944 1.1758 1.1465 1.1379 1.3060 1.2497 1.3424 2.1544 1.4809 8.1077 1.5909 1.6441 1.6587 6.2270 8.2098 1.3865 1.3907 5.0010 4.9053 1.3587 1.3389 1.3579 1.3526 1.3866 1.3199 1.4054 2.8252 1.3977 1.3506 1.3471 1.3861 3.2072 1.4181 10.6440 10.7242 11.9929 10.3317 10.1399 17.5713 5.4461 5.4600 5.4817 5.4984 5.5036 5.3883 5.5329 5.6020 5.7747 5.4887 5.6562 5.8450 5.8729 5.8835 5.9330 5.9912 6.0725 6.0936 6.1082 6.1589 6.2072 6.2363 6.3360 6.3613 6.3836 6.4201 6.4830 6.4975 6.5190 6.6682 0.2297 1.0005 0.1079 0.2997 2.2879 0.0355 1.1279 0.0952 0.1897 0.0646 2.9261 0.4120 0.1015 0.2056 0.0586 0.5528 0.3114 0.0697 2.2718 0.3474 0.0323 0.2082 2.1733 0.0885 0.2719 1.6138 4.6311 4.1604 2.1729 9.5217 1.8938 1.1678 0.0398 0.3779 0.0718 0.6356 1.3719 21.1249 0.0114 4.2700 15.7550 6.7198 11.9612 24.7313 10.7341 14.1226 1.0021 10.1106 12.8133 15.5241 7.7473 0.0754 7.7089 14.0580 5.6335 6.0393 26.3625 1.0895 2.0624 4.1142 4.0723 0.1814 71.7406 40.1533 91.8259 5.8737 37.3902 2.3654 1.0543 114.1506 166.6127 0.1714 1.0406 1.0758 21.0917 4.0128 0.0469 25.6617 25.7575 207.6776 0.3793 1.8187 98.6016 207.2586 1.3096 25.7515 27.0070 2.0743 5.5310 431.0485 187.6159 19.0441 142.0628 25.9892 69.5529 74.4277 136.5618 261.8446 41.0001 0.2889 3.7633 3.2143 3.5212 0.2263 2.3629 11.1243 0.1278 7.8472 0.4901 103.3491 1.7118 28.5200 0.7259 2.6698 0.6729 8.2134 55.1357 7.8027 29.2839 30.1199 6.8921 18.9611 15.5712 6.1889 2.7251 21.3306 11.9328 4.7786 78.7881 18.4002 11.2899 17.7597 0.6561 1.6774 10.6355 90.7014 90.4884 130.4611 98.5357 19.6561 214.0019 2.6616 21.5234 8.1087 49.2441 116.1694 34.3821 18.9250 43.8235 2.0539 39.4551 22.2849 7.8054 9.9071 17.1491 73.2478 108.1266 43.4665 100.8982 45.6316 49.2559 27.8861 30.3467 13.8710 0.4463 5.0435 2.8313 9.2084 2.5039 8.8847 1.8180 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.02 0.03 -0.04 0.00 0.01 -0.04 0.02 0.01 -0.03 -0.02 0.02 -0.03 -0.03 0.04 0.09 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