Gaussian 09 GINC-KIMIK2027 CBGUSER 000213642 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.7185999999997 0 1 AuxInfo=1/0/N:21,22,23,18,19,24,25,26,27,12,7,8,11,9,10,15,20,13,28,6,14,16,17,1,4,5,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1/rA:54ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s5s13;s5s14;s2s4;s14;s16;s17;s5;s18;s19s22;s20;s20;s24;s25;s1s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27361.inp" -scrdir="/scratch/" chk=000213642.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213642 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 35 16 14 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 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 17 9 10 11 6 17 42 15 16 21 7 8 29 9 30 31 10 32 33 34 35 36 37 12 38 39 13 40 41 14 15 16 18 43 19 20 22 44 23 45 24 25 46 47 48 23 49 50 26 51 27 52 28 53 28 54 1.7252 1.2201 1.4991 1.4999 1.5003 1.4898 1.3929 1.0135 1.4093 1.4014 1.4653 1.5404 1.5406 1.1278 1.5353 1.1105 1.1058 1.5356 1.106 1.1104 1.1108 1.1136 1.1129 1.1107 1.5425 1.1107 1.1122 1.4844 1.1101 1.1108 1.4419 1.3898 1.4386 1.4087 1.0744 1.4123 1.5015 1.3827 1.0871 1.3815 1.084 1.4022 1.401 1.1031 1.1058 1.106 1.4218 1.0874 1.0891 1.3971 1.0928 1.3975 1.0908 1.3972 1.0902 1.3973 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 17 15 15 16 4 4 4 7 7 8 6 6 6 9 9 30 6 6 6 10 10 32 3 3 3 7 7 34 3 3 3 8 8 36 3 3 3 12 12 38 11 11 11 13 13 40 12 12 14 13 13 16 5 5 13 5 5 14 2 2 4 14 14 22 16 16 23 17 17 24 5 5 5 46 46 47 18 18 23 19 19 22 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 11 17 42 42 16 21 21 7 8 29 8 29 29 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 15 15 16 18 18 13 43 43 14 19 19 4 20 20 22 44 44 23 45 45 24 25 25 46 47 48 47 48 48 23 49 49 22 50 50 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 110.7679 111.1092 110.639 121.4945 116.8578 121.5879 108.8654 125.4795 125.6522 110.3212 110.5873 107.4323 110.3893 109.0742 108.9648 112.8939 108.1463 110.4915 109.0373 109.8898 106.1306 112.9658 110.4327 108.1756 109.8258 109.0366 106.1522 109.9221 112.9476 107.7123 110.3146 109.1991 106.6028 109.8434 107.7579 113.0258 109.0432 110.2649 106.7633 109.0749 113.4813 108.9847 110.0379 108.7421 106.3959 110.5743 110.385 109.3221 110.1056 111.1933 105.1319 125.956 126.5241 107.5194 107.2078 133.8069 118.9851 109.1572 121.9464 128.8963 107.2501 130.9688 121.7811 121.6835 123.517 114.7968 118.9576 119.5991 121.4431 117.318 120.7753 121.9067 118.4191 120.9567 120.5907 111.1236 110.7421 110.7743 107.9705 107.9402 108.1689 121.3262 120.2387 118.435 121.6319 119.9541 118.414 119.9535 119.8415 120.202 119.9449 120.303 119.7477 118.6199 120.6815 120.6971 118.6403 120.7144 120.6446 118.9045 118.8541 122.2412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 42 42 42 6 6 42 42 16 16 21 21 15 15 21 21 15 15 15 16 16 16 4 4 4 8 8 8 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 12 12 15 15 12 12 14 14 13 13 18 18 13 13 16 16 5 5 14 14 2 2 4 4 14 14 44 44 16 16 45 45 17 17 25 25 17 17 24 24 18 18 49 49 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 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 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 34 35 7 34 35 8 36 37 8 36 37 12 38 39 12 38 39 7 8 29 7 8 29 2 20 2 20 13 43 13 43 14 19 14 19 46 47 48 46 47 48 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 13 40 41 13 40 41 13 40 41 14 15 14 15 14 15 16 18 16 18 5 43 5 43 5 19 5 19 22 44 22 44 23 45 23 45 24 25 24 25 23 49 23 49 22 50 22 50 26 51 26 51 27 52 27 52 19 50 19 50 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 26 60.9345 -62.739 179.8123 -175.6649 60.6616 -56.7871 -60.8662 -179.5388 62.7397 175.4627 56.7901 -60.9314 77.6297 -45.4293 -163.7831 -158.8959 78.0451 -40.3087 -122.2188 115.3714 -3.4326 60.55 -61.8597 179.3362 -0.2091 -179.6353 176.891 -2.5352 0.0215 -179.8751 179.4422 -0.4545 -0.0411 -179.962 -179.4605 0.6186 0.812 120.8112 -119.1703 -179.8627 -59.8635 60.155 -72.8327 166.4361 50.6762 49.6933 -71.0379 173.2022 169.3876 48.6564 -67.1035 72.6581 -50.7752 -166.5458 -49.7118 -173.1451 71.0842 -169.4722 67.0945 -48.6761 -55.6069 69.5897 -173.5677 64.615 -170.1884 -53.3457 -179.4479 -54.2513 62.5914 55.5516 173.4292 -69.6543 179.3197 -62.8026 54.1138 -64.7534 53.1243 170.0408 176.1423 -61.7721 53.4038 -58.7663 63.3193 178.4951 57.4036 179.4892 -65.335 78.4914 -101.2224 -43.7581 136.5281 -159.8673 20.4189 -179.7908 0.3493 -0.0319 -179.8918 179.7641 -0.3486 0.007 179.8943 0.0448 179.9745 179.9292 -0.1411 179.988 0.1345 0.141 -179.7126 179.9574 -0.0972 0.0463 179.9917 -53.8456 124.0605 125.5687 -56.5252 -0.0534 -179.951 179.7973 -0.1003 0.0457 179.9806 -179.8989 0.0359 179.0594 -0.3206 1.1453 -178.2347 -178.7581 0.4782 -0.8974 178.3389 -0.0435 -179.9793 179.8559 -0.0799 -0.5789 179.8544 178.7989 -0.7678 0.0937 179.8046 -179.1469 0.564 179.9026 -0.2298 -0.5307 179.3368 -179.6591 0.4733 0.6298 -179.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126918 LenC2= 18645 LenP2D= 56123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.90D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00208 0.00333 0.00380 0.00466 0.00499 0.00563 0.00739 0.00778 0.00830 0.01289 0.01449 0.01544 0.01707 0.01732 0.01757 0.01862 0.01924 0.01969 0.02021 0.02051 0.02065 0.02074 0.02082 0.02093 0.02112 0.02116 0.02125 0.02126 0.02134 0.02147 0.02199 0.02213 0.02273 0.02723 0.03043 0.04005 0.04160 0.04186 0.04413 0.04534 0.04585 0.04941 0.05060 0.05378 0.05423 0.05474 0.05596 0.05784 0.06243 0.07260 0.07429 0.07478 0.08092 0.08209 0.08414 0.09043 0.09069 0.09295 0.09474 0.09677 0.12449 0.12786 0.12874 0.13404 0.13824 0.14713 0.15540 0.15724 0.15986 0.15996 0.15999 0.16000 0.16002 0.16008 0.16018 0.16030 0.16039 0.16092 0.16467 0.18828 0.19082 0.20573 0.21551 0.21943 0.22006 0.22039 0.22544 0.23237 0.23377 0.23671 0.24389 0.24537 0.24806 0.24972 0.25008 0.25066 0.25558 0.26918 0.27611 0.27748 0.27935 0.28562 0.29114 0.29852 0.30984 0.31626 0.32013 0.32067 0.32231 0.32341 0.32419 0.32456 0.32510 0.32564 0.32601 0.32668 0.32776 0.33026 0.33035 0.33049 0.33090 0.33341 0.33506 0.33976 0.34098 0.34492 0.34787 0.34802 0.34846 0.34951 0.35119 0.35194 0.35243 0.35457 0.35810 0.36441 0.36721 0.37322 0.41113 0.41353 0.41943 0.41973 0.42884 0.43372 0.43638 0.45217 0.45293 0.45834 0.46037 0.46426 0.47034 0.47291 0.47964 0.49975 0.88304 RFO step: Lambda=-9.80585614D-08. 1 2 3 0.00188776 0.00000156 0.00000000 0.00000085 0.00000055 0.00000055 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3.44402 2.40849 2.79781 2.81205 2.80527 2.80068 2.61181 1.92918 2.65779 2.64648 2.76377 2.91940 2.93249 2.08794 2.91994 2.08823 2.09180 2.90907 2.08680 2.09103 2.13368 2.08621 2.08869 2.12145 2.93457 2.11679 2.08990 2.85261 2.09392 2.08909 2.74786 2.63728 2.72496 2.68435 2.05882 2.67075 2.85342 2.66191 2.07187 2.66420 2.07045 2.68006 2.68246 2.08179 2.09015 2.09052 2.69679 2.07086 2.07086 2.66362 2.06848 2.66849 2.07168 2.66314 2.06660 2.66166 2.06660 1.93729 1.97253 1.95709 2.12335 2.05971 2.09464 1.88987 2.20626 2.18697 1.92068 1.95130 1.85449 1.91126 1.92978 1.89570 1.95754 1.88642 1.92672 1.88774 1.92095 1.88218 1.94830 1.90815 1.88936 1.93049 1.90137 1.88461 1.94145 1.93448 1.90680 1.92483 1.90165 1.85215 1.94120 1.88871 1.94183 1.91294 1.91089 1.86652 1.97318 1.95023 1.88066 1.91076 1.88395 1.86014 1.96201 1.91543 1.87940 1.91047 1.93173 1.86197 2.21682 2.21259 1.85359 1.87438 2.33540 2.07336 1.92810 2.10257 2.25251 1.87884 2.26791 2.13642 2.12523 2.11818 2.03977 2.07842 2.10447 2.10028 2.04996 2.12518 2.10805 2.04476 2.16197 2.07622 1.90954 1.93805 1.93966 1.89048 1.89092 1.89393 2.11358 2.09121 2.07839 2.11461 2.08530 2.08328 2.11200 2.06031 2.11083 2.10822 2.11395 2.06034 2.07026 2.11061 2.10232 2.07170 2.10982 2.10161 2.07986 2.07550 2.12778 1.02384 -1.12440 3.12389 -3.04312 1.09183 -0.94307 -1.03672 -3.13887 1.09864 3.02178 0.91964 -1.12604 1.27442 -0.89059 -2.92838 -2.80305 1.31513 -0.72266 -2.76601 1.38919 -0.67629 0.48804 -1.63995 2.57776 -0.02393 3.12216 3.00300 -0.13410 0.00174 -3.13570 3.12969 -0.00776 -0.00106 3.13498 -3.12919 0.00685 0.02148 2.10729 -2.06588 -3.13599 -1.05018 1.05983 -1.25166 2.95210 0.89740 0.89993 -1.17950 3.04899 2.98816 0.90873 -1.14597 1.22594 -0.91571 -2.96465 -0.90745 -3.04910 1.18514 -3.01649 1.12504 -0.92390 -0.97034 1.18342 -3.07343 1.10831 -3.02110 -0.99477 -3.12265 -0.96888 1.05746 0.98576 3.07355 -1.16739 3.11459 -1.08081 0.96144 -1.09975 0.98804 3.03029 3.07986 -1.07277 0.94758 -1.01685 1.11371 3.13406 1.00137 3.13194 -1.13090 1.29192 -1.82633 -0.84146 2.32348 -2.88892 0.27602 -3.12114 0.03135 0.00098 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-0.00006 -0.00004 0.00002 0.00004 -0.00002 0.00006 -0.00004 -0.00009 0.00003 -0.00002 0.00008 0.00004 -0.00003 0.00004 -0.00009 0.00001 0.00002 0.00006 0.00000 0.00005 0.00000 -0.00007 0.00003 -0.00001 -0.00012 -0.00011 0.00012 -0.00001 0.00010 0.00003 -0.00014 0.00011 0.00002 0.00001 -0.00004 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00008 0.00011 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00010 -0.00014 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00005 0.00016 0.00014 -0.00025 -0.00014 -0.00016 -0.00013 -0.00015 -0.00019 0.00006 0.00004 0.00000 0.00012 0.00017 0.00016 -0.00012 -0.00007 -0.00008 0.00071 0.00080 0.00082 0.00085 0.00093 0.00095 0.00018 -0.00003 0.00005 -0.00015 -0.00003 0.00030 -0.00014 0.00019 -0.00068 -0.00001 -0.00058 0.00010 -0.00028 -0.00027 -0.00026 -0.00041 -0.00040 -0.00038 0.00022 0.00021 0.00021 0.00015 0.00014 0.00013 0.00022 0.00020 0.00020 -0.00020 -0.00018 -0.00024 -0.00018 -0.00017 -0.00023 -0.00029 -0.00027 -0.00033 -0.00011 -0.00026 -0.00017 -0.00010 -0.00025 -0.00016 -0.00011 -0.00026 -0.00017 0.00019 0.00023 0.00031 0.00013 0.00017 0.00025 0.00021 0.00025 0.00033 -0.00035 -0.00052 -0.00048 -0.00034 -0.00050 -0.00047 -0.00037 -0.00054 -0.00050 0.00159 0.00245 0.00181 0.00268 0.00172 0.00259 -0.00040 0.00000 -0.00112 -0.00072 0.00000 -0.00037 0.00072 0.00035 0.00112 0.00051 0.00079 0.00017 -0.00059 -0.00031 -0.00015 0.00013 -0.00088 -0.00054 -0.00012 0.00022 0.00018 0.00045 0.00039 0.00065 0.00008 0.00016 -0.00020 -0.00012 0.00005 0.00014 -0.00029 -0.00020 0.00009 0.00004 -0.00016 -0.00021 -0.00005 0.00009 0.00022 0.00036 -0.00003 -0.00012 -0.00011 -0.00020 0.00003 -0.00006 0.00008 -0.00001 -0.00014 -0.00015 -0.00028 -0.00030 0.00002 0.00005 0.00011 0.00014 0.00004 0.00000 0.00005 0.00002 3.44395 2.40853 2.79788 2.81209 2.80535 2.80066 2.61197 1.92915 2.65780 2.64650 2.76376 2.91932 2.93258 2.08790 2.92001 2.08823 2.09180 2.90903 2.08678 2.09105 2.13363 2.08623 2.08868 2.12145 2.93455 2.11677 2.08991 2.85260 2.09389 2.08906 2.74783 2.63729 2.72495 2.68434 2.05882 2.67074 2.85343 2.66193 2.07187 2.66421 2.07045 2.68006 2.68244 2.08179 2.09015 2.09051 2.69678 2.07086 2.07086 2.66360 2.06848 2.66849 2.07166 2.66318 2.06661 2.66162 2.06660 1.93721 1.97255 1.95691 2.12328 2.05983 2.09457 1.88989 2.20625 2.18696 1.92073 1.95125 1.85443 1.91120 1.92988 1.89574 1.95753 1.88643 1.92674 1.88775 1.92094 1.88217 1.94824 1.90811 1.88938 1.93053 1.90135 1.88466 1.94141 1.93440 1.90683 1.92481 1.90173 1.85220 1.94117 1.88876 1.94173 1.91295 1.91091 1.86658 1.97319 1.95028 1.88066 1.91069 1.88398 1.86013 1.96189 1.91532 1.87951 1.91046 1.93183 1.86199 2.21669 2.21270 1.85361 1.87439 2.33536 2.07339 1.92807 2.10254 2.25256 1.87882 2.26794 2.13641 2.12520 2.11810 2.03988 2.07840 2.10449 2.10029 2.04996 2.12520 2.10802 2.04478 2.16198 2.07619 1.90952 1.93810 1.93961 1.89047 1.89093 1.89393 2.11358 2.09121 2.07840 2.11462 2.08528 2.08329 2.11199 2.06035 2.11081 2.10826 2.11405 2.06020 2.07028 2.11059 2.10231 2.07169 2.10977 2.10168 2.07986 2.07552 2.12777 1.02389 -1.12424 3.12403 -3.04337 1.09169 -0.94323 -1.03685 -3.13901 1.09845 3.02185 0.91968 -1.12604 1.27455 -0.89041 -2.92822 -2.80317 1.31506 -0.72275 -2.76530 1.38998 -0.67547 0.48889 -1.63902 2.57871 -0.02375 3.12213 3.00306 -0.13425 0.00171 -3.13541 3.12954 -0.00757 -0.00174 3.13497 -3.12977 0.00695 0.02120 2.10702 -2.06614 -3.13640 -1.05058 1.05945 -1.25143 2.95231 0.89761 0.90008 -1.17937 3.04912 2.98838 0.90893 -1.14577 1.22574 -0.91589 -2.96490 -0.90763 -3.04927 1.18491 -3.01677 1.12477 -0.92423 -0.97045 1.18316 -3.07360 1.10822 -3.02135 -0.99493 -3.12276 -0.96914 1.05728 0.98595 3.07377 -1.16708 3.11471 -1.08064 0.96169 -1.09954 0.98829 3.03062 3.07951 -1.07329 0.94710 -1.01719 1.11320 3.13359 1.00101 3.13140 -1.13140 1.29350 -1.82388 -0.83965 2.32616 -2.88720 0.27860 -3.12154 0.03135 -0.00014 -3.13044 3.12051 -0.02605 -0.00095 3.13567 0.00116 -3.13600 3.13345 -0.00371 3.13070 -0.00649 0.00141 -3.13578 -3.13382 0.00646 0.00227 -3.14064 -0.30548 2.81254 2.83185 -0.33332 0.00216 -3.13971 3.13936 -0.00252 0.00140 -3.14136 -3.13889 0.00153 3.13868 0.00689 0.01947 -3.11233 -3.13373 -0.03222 -0.01611 3.08539 -0.00367 3.13909 3.13820 -0.00223 -0.00762 3.13634 3.12388 -0.01534 0.00109 3.13269 -3.10162 0.02998 -3.14007 -0.00802 -0.00084 3.13121 -3.13987 0.01125 0.01166 -3.12040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000011 0.009229 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559945e-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 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 17 9 10 11 6 17 42 15 16 21 7 8 29 9 30 31 10 32 33 34 35 36 37 12 38 39 13 40 41 14 15 16 18 43 19 20 22 44 23 45 24 25 46 47 48 23 49 50 26 51 27 52 28 53 28 54 1.8225 1.2745 1.4805 1.4881 1.4845 1.4821 1.3821 1.0209 1.4064 1.4005 1.4625 1.5449 1.5518 1.1049 1.5452 1.105 1.1069 1.5394 1.1043 1.1065 1.1291 1.104 1.1053 1.1226 1.5529 1.1202 1.1059 1.5095 1.1081 1.1055 1.4541 1.3956 1.442 1.4205 1.0895 1.4133 1.51 1.4086 1.0964 1.4098 1.0956 1.4182 1.4195 1.1016 1.1061 1.1063 1.4271 1.0959 1.0958 1.4095 1.0946 1.4121 1.0963 1.4093 1.0936 1.4085 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 10 6 6 17 15 15 16 4 4 4 7 7 8 6 6 6 9 9 30 6 6 6 10 10 32 3 3 3 7 7 34 3 3 3 8 8 36 3 3 3 12 12 38 11 11 11 13 13 40 12 12 14 13 13 16 5 5 13 5 5 14 2 2 4 14 14 22 16 16 23 17 17 24 5 5 5 46 46 47 18 18 23 19 19 22 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 11 17 42 42 16 21 21 7 8 29 8 29 29 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 15 15 16 18 18 13 43 43 14 19 19 4 20 20 22 44 44 23 45 45 24 25 25 46 47 48 47 48 48 23 49 49 22 50 50 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 110.9984 113.0179 112.1333 121.6589 118.0128 120.0138 108.2816 126.4095 125.3039 110.0469 111.8013 106.2547 109.5074 110.5685 108.6157 112.1588 108.0837 110.3931 108.1595 110.0623 107.8408 111.6294 109.3289 108.2521 110.6091 108.9404 107.9799 111.2372 110.8377 109.2515 110.2844 108.9566 106.1206 111.2227 108.2153 111.2584 109.6034 109.4859 106.9436 113.0549 111.7397 107.754 109.4786 107.9425 106.5783 112.4152 109.7461 107.6815 109.4617 110.6798 106.6828 127.0146 126.7721 106.2029 107.3939 133.8086 118.7949 110.4719 120.4683 129.0592 107.6496 129.9415 122.4081 121.7664 121.3627 116.8704 119.0847 120.5774 120.3375 117.4543 121.7636 120.7821 117.156 123.8718 118.9585 109.4083 111.0419 111.1343 108.3164 108.3419 108.5141 121.0994 119.8175 119.083 121.1582 119.4789 119.3629 121.0084 118.0473 120.9418 120.7924 121.1202 118.0488 118.617 120.9289 120.4539 118.6999 120.884 120.4136 119.1672 118.9175 121.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 42 42 42 6 6 42 42 16 16 21 21 15 15 21 21 15 15 15 16 16 16 4 4 4 8 8 8 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 12 12 15 15 12 12 14 14 13 13 18 18 13 13 16 16 5 5 14 14 2 2 4 4 14 14 44 44 16 16 45 45 17 17 25 25 17 17 24 24 18 18 49 49 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 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 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 34 35 7 34 35 8 36 37 8 36 37 12 38 39 12 38 39 7 8 29 7 8 29 2 20 2 20 13 43 13 43 14 19 14 19 46 47 48 46 47 48 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 13 40 41 13 40 41 13 40 41 14 15 14 15 14 15 16 18 16 18 5 43 5 43 5 19 5 19 22 44 22 44 23 45 23 45 24 25 24 25 23 49 23 49 22 50 22 50 26 51 26 51 27 52 27 52 19 50 19 50 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 58.6618 -64.4234 178.9857 -174.3578 62.557 -54.0339 -59.3999 -179.8439 62.9473 173.1355 52.6915 -64.5172 73.0191 -51.027 -167.7838 -160.6027 75.3512 -41.4056 -158.4807 79.5945 -38.7484 27.9624 -93.9624 147.6947 -1.3708 178.8865 172.0595 -7.6832 0.0996 -179.6626 179.3178 -0.4445 -0.0606 179.6213 -179.2895 0.3923 1.2307 120.7385 -118.3663 -179.679 -60.1711 60.724 -71.7147 169.1426 51.4171 51.5623 -67.5804 174.6941 171.2092 52.0664 -65.6591 70.2413 -52.4665 -169.862 -51.993 -174.7008 67.9037 -172.8321 64.4601 -52.9354 -55.5966 67.8052 -176.0945 63.5016 -173.0966 -56.9962 -178.9144 -55.5126 60.5877 56.4798 176.1012 -66.8867 178.4528 -61.9257 55.0864 -63.0108 56.6107 173.6228 176.4627 -61.4651 54.2922 -58.2613 63.8108 179.5682 57.3745 179.4467 -64.796 74.0213 -104.6411 -48.212 133.1256 -165.523 15.8146 -178.8281 1.7962 0.0562 -179.3195 178.7922 -1.4717 -0.0956 179.6405 0.0026 -179.7085 179.4885 -0.2226 179.4093 -0.3542 0.0891 -179.6744 -179.5039 0.4014 0.137 -179.9577 -17.513 161.1209 162.2308 -19.1354 0.1192 -179.9015 179.8832 -0.1375 0.0776 -179.9945 -179.8287 0.0992 179.8282 0.3925 1.1245 -178.3111 -179.5464 -1.8514 -0.9357 176.7593 -0.2086 179.8634 179.812 -0.1161 -0.4385 179.7026 178.9808 -0.8781 0.0705 179.4991 -177.6936 1.7349 -179.9137 -0.4628 -0.0541 179.3968 -179.9035 0.6443 0.6652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.7185999999997 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-0.01866 0.04940 0.05874 0.04814 -0.02264 -0.04020 -0.06413 -0.01800 -0.05730 -0.12729 0.02968 0.01922 -0.00804 0.02281 -0.02509 -0.00327 0.03333 0.00754 -0.00902 -0.01231 -0.02567 0.00060 -0.02466 0.03236 -0.00355 0.02704 -0.00258 -0.02383 0.03215 0.01734 0.01624 0.04482 -0.03017 -0.03030 -0.01287 0.00799 0.01671 0.01160 -0.05183 0.07806 -0.03728 0.00998 -0.03225 0.05430 0.01138 -0.00018 0.00477 -0.01950 -0.02981 -0.01791 -0.01732 0.03036 0.01277 -0.02746 -0.00550 0.01146 -0.03473 0.03590 -0.03992 -0.05488 0.02363 -0.02861 0.01401 -0.00478 -0.07903 -0.00373 -0.00259 0.00678 -0.00295 -0.00992 -0.00584 -0.03265 -0.01679 0.00644 -0.04637 0.00540 -0.01387 -0.01158 0.00481 -0.01885 0.00889 -0.00956 0.01953 -0.02117 0.02101 -0.14155 -0.12576 -0.02931 0.02752 0.03152 -0.02068 0.01054 0.21770 -0.10072 -0.02437 0.15162 0.18763 0.07503 -0.03816 -0.06553 -0.04722 -0.07182 0.11313 0.02216 0.04529 0.00204 0.09541 0.22338 -0.06514 -0.02707 0.05856 0.08887 0.24187 0.15440 0.10686 -0.23529 -0.22447 0.75530 -0.14572 -0.06995 0.32335 -0.53168 -0.03889 0.11341 0.10439 -0.07215 -0.00871 0.05485 0.06390 0.23503 -0.63864 0.07520 -0.03538 -0.63949 0.43918 -0.01678 0.07806 0.00728 -0.00001 -0.06366 -0.00021 -0.01899 -0.00518 0.03544 0.02134 -0.00150 -0.00544 -0.00674 -0.00028 -0.00007 0.00848 0.00485 -0.00038 -0.00026 -0.00040 -0.00002 0.00012 -0.00083 -0.00005 0.00126 -0.00098 -0.00491 -0.00014 0.00033 -0.00022 -0.01656 0.00001 -0.00064 0.00004 0.00098 -0.00156 0.00651 0.00011 -0.00019 0.00000 -0.00001 0.00011 0.00082 0.00268 0.00001 0.00005 0.00001 -0.00023 0.00257 0.00062 0.00001 -0.00009 -0.00147 0.00007 -0.00108 0.00007 0.00001 -0.00011 0.00024 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00312 0.00009 -0.00001 0.00075 0.01023 -0.00017 0.00006 -0.00508 -0.00384 -0.00404 -0.00016 0.00002 0.00047 -0.01047 -0.00042 0.00119 -0.00044 -0.00038 -0.00001 -0.00061 -0.00328 0.00707 -0.00659 0.00410 0.00144 0.00596 0.01386 -0.00044 0.00909 -0.00165 -0.01384 0.00159 -0.00448 0.01092 -0.00251 -0.02128 -0.00933 0.02344 0.00473 -0.02147 -0.06435 0.04806 0.11485 0.06530 0.01931 0.00697 -0.00020 0.00517 -0.00972 -0.02468 -0.02734 -0.01044 -0.01221 -0.01196 0.04690 -0.04771 0.06742 0.08650 -0.04658 0.02143 0.00921 -0.00160 0.01546 0.00042 -0.00424 0.00210 -0.00070 -0.02739 -0.00364 -0.00467 0.00077 0.00705 -0.00178 0.02134 0.00026 -0.00301 -0.00378 0.03180 -0.01068 -0.00039 0.00113 0.08604 -0.30819 0.00407 0.09088 0.03627 -0.05129 -0.02204 -0.05115 0.01594 0.08639 0.17312 0.25108 -0.05263 -0.01198 -0.10297 0.05154 0.01397 0.10182 -0.05799 0.00418 -0.00420 -0.78883 0.13421 0.07598 0.06850 0.06437 0.22576 0.04240 -0.16313 0.01622 -0.02861 0.23507 -0.00969 0.04488 -0.08277 -0.56466 0.05266 -0.23573 -0.33781 -0.01411 -0.09396 -0.22635 0.13801 0.08462 -0.15602 -0.05697 -0.05813 0.08861 -0.08993 0.25399 0.01943 -0.12274 -0.85157 -0.05681 0.17093 -0.02228 -0.04535 -0.15939 -0.23414 -0.24790 0.26090 1.00881 0.33288 -0.07459 -0.19220 -0.69228 -0.05277 -0.46472 -1.77502 0.27851 0.45145 -0.24115 0.53476 -0.78987 0.52071 1.28369 0.61742 -0.07399 -0.86874 -0.20718 0.09257 -1.18904 0.72232 -0.13785 0.32239 -0.10343 -0.25305 0.26747 0.11125 0.17612 0.27460 -0.47801 -0.72273 0.00979 -0.07990 -0.01589 0.07603 -0.29755 1.07582 -0.04518 0.10355 -0.24270 0.32456 0.22874 -0.10045 -0.01600 0.30056 -0.01694 -0.36394 -0.12243 0.18265 0.13066 0.07861 0.01381 -0.14648 -0.91594 0.38493 -1.09650 -1.90379 1.16321 0.80438 -1.13532 -0.27750 -0.96597 0.22504 -0.07884 0.56798 -0.58905 -0.01937 0.89733 -0.59343 -0.48878 -0.02812 0.31103 -0.19299 -1.14391 0.56460 0.07185 0.29045 0.11783 -0.20404 0.23795 0.27459 -0.10971 0.05795 -0.16257 0.14727 -0.43460 0.06053 -0.25251 -0.11924 -0.82018 0.28420 -0.17914 -0.92364 -1.30041 -0.74061 0.13163 0.06937 0.39075 -0.09237 -0.77836 1.10346 -0.48238 0.05650 -0.29599 -0.60383 0.10648 0.02013 -0.14693 -0.21027 -0.61380 -0.44649 -0.25026 0.60116 0.55256 -1.91078 0.33856 0.24735 -1.07423 1.74396 0.06672 -0.16034 -0.31948 0.14278 0.02779 -0.17729 -0.22021 -0.72375 1.98492 -0.24333 0.14951 2.17400 -1.54577 0.08076 -0.34314 -0.04515 0.02047 0.29304 -0.00134 0.01772 -0.09390 -0.23165 -0.05448 0.00358 0.04355 0.05927 0.00243 0.00098 -0.13019 -0.08979 0.00822 0.00710 0.00816 -0.00089 -0.00220 0.01114 0.00052 -0.00444 0.00132 0.00552 0.00004 -0.00027 0.00109 0.08361 -0.00033 -0.00095 -0.00040 -0.00534 0.01912 -0.04747 1 Cl 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 N 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -5.3105 0.2015 2.1756 5.7424 -174.1488 -177.7367 -168.2387 11.3024 -5.5683 -9.2913 -0.7741 -4.3620 5.1360 11.3024 -5.5683 -9.2913 -568.5986 -47.3163 1.9495 -130.4521 -25.3864 176.9566 -36.2235 -25.7036 -7.5783 -15.8790 -23292.2096 -4514.9390 -968.9728 -500.4053 -266.8309 -736.1000 -118.9630 -10.8005 -21.0019 -5146.3652 -4155.8774 -905.4350 -216.4058 -19.9955 -165.7573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.7185999999997 AuxInfo=1/0/N:21,22,23,18,19,24,25,26,27,12,7,8,11,9,10,15,20,13,28,6,14,16,17,1,4,5,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1/rA:54ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s5s13;s5s14;s2s4;s14;s16;s17;s5;s18;s19s22;s20;s20;s24;s25;s1s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2483847 0.0516554 0.0447473 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= 303 304 306 307 308 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126918 LenC2= 18630 LenP2D= 55963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.44D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1589.47786457398 -1589.48343629366 -0.005571719690 -1589.79699015334 -0.313553859678 -1588.11085808314 1.686132070203 -1589.79578314747 -1.684925064333 -1589.97038641786 -0.174603270392 -1589.98531955045 -0.014933132589 -1589.98672315304 -0.001403602585 -1589.98719765765 -0.000474504608 -1589.98724219955 -0.000044541901 -1589.98741217490 -0.000169975351 -1589.98741622306 -0.000004048163 -1589.98741477934 0.000001443723 -1589.98742070327 -0.000005923927 -1589.98742088827 -0.000000185007 -1589.98742089538 -0.000000007103 -1589.98742089557 -0.000000000190 -1589.98742089571 -0.000000000146 -1589.98742089568 0.000000000034 -1589.98742090 19 1.583828778248e+03 -8.679990120758e+03 3.026778380382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. -2.08932392e+00 7.92688818e-02 8.55958684e-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 17 8 7 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 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 0.021284346 0.039952302 0.008475100 0.040455901 -0.056838157 -0.014040616 0.004620770 0.016785691 0.009411772 -0.000997031 -0.011303024 -0.004799359 -0.005085598 -0.004531476 0.004486080 0.010876353 -0.002848971 -0.003583236 -0.001798968 -0.006461053 -0.008411807 0.000125230 -0.009071369 0.005112325 -0.009683929 -0.012800893 -0.002020651 -0.006798585 -0.011230276 -0.003636221 0.003411072 -0.015197296 -0.003352885 0.002435241 -0.006230355 -0.003868084 -0.004834760 -0.001885993 -0.003582639 -0.008053271 -0.004029727 0.006114658 -0.001440937 0.016274373 -0.004378334 0.001501986 -0.005282331 0.001412810 -0.039960849 0.046964805 0.012787896 0.008564042 -0.011958183 -0.000799434 -0.007291523 -0.018492545 0.009531181 -0.006387888 -0.011188544 -0.000603989 -0.001559120 0.003594202 -0.000349816 -0.004651957 0.015063830 -0.002579056 0.006817407 0.015852223 -0.008511463 0.004945943 -0.006196163 0.004016469 -0.007153819 0.001058075 -0.003607793 0.004512684 -0.003906489 0.005137807 -0.002986494 0.004327224 -0.004978726 -0.010781828 -0.018267090 -0.004558324 -0.005280551 0.013964045 0.004697568 -0.001154862 0.002091602 0.002267541 0.001959575 0.000946048 0.000876057 0.001632484 0.001297557 -0.000865506 -0.001553259 0.002776103 -0.000682003 0.001415507 0.006697509 0.004157864 0.004895659 0.000521430 0.003358301 0.001774235 0.002449388 -0.003313363 0.001162599 0.007048081 -0.000047841 0.002791445 0.003360420 -0.000981478 0.001605572 -0.000926198 -0.004017084 0.000281014 0.001271879 0.002018561 0.002330926 0.003401927 0.002973581 0.000312394 0.007551435 0.002700183 -0.003005461 -0.009127754 0.003916471 0.005830006 0.000493431 -0.003276138 -0.007190714 0.002855909 0.002881722 0.002827713 0.000549311 -0.001587291 -0.000257334 0.000128055 0.000554539 -0.000480295 -0.000040091 -0.000129280 0.002886537 0.004149575 -0.002860902 -0.002469735 0.004098912 0.000049766 -0.000005578 -0.001265547 0.000087713 -0.002224308 -0.000250400 -0.002217903 0.001737066 0.001068270 0.001744168 0.000094946 0.002736311 -0.001128909 0.056838157 0.010092736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1590.00557516677 -1590.00590918461 -0.000334017834 -1590.00590625970 0.000002924911 -1590.00591148173 -0.000005222032 -1590.00623356693 -0.000322085205 -1590.00623924714 -0.000005680211 -1590.00623498671 0.000004260433 -1590.00624035057 -0.000005363860 -1590.00624062608 -0.000000275511 -1590.00624062859 -0.000000002514 -1590.00624062869 -0.000000000094 -1590.00624062880 -0.000000000108 -1590.00624063 12 1.582960261263e+03 -8.651302830097e+03 3.012888278941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709259 -18.730741 -14.046352 -14.027291 -13.990561 -10.002295 -9.978194 -9.944113 -9.941396 -9.934165 -9.933342 -9.932030 -9.931085 -9.928792 -9.927423 -9.926886 -9.923435 -9.918606 -9.917481 -9.904063 -9.903225 -9.899404 -9.899044 -9.898509 -9.897584 -9.897388 -9.894756 -9.891205 -9.188278 -7.014015 -7.000389 -6.999911 -0.944158 -0.902428 -0.853246 -0.837546 -0.818549 -0.771572 -0.765109 -0.736792 -0.723542 -0.699966 -0.689925 -0.687420 -0.680315 -0.669362 -0.650611 -0.623648 -0.595795 -0.575819 -0.572923 -0.569712 -0.556398 -0.542467 -0.535164 -0.520516 -0.508179 -0.500878 -0.488164 -0.460785 -0.447855 -0.440391 -0.437328 -0.432629 -0.422876 -0.420654 -0.418161 -0.415053 -0.406725 -0.403846 -0.399091 -0.397212 -0.390885 -0.384903 -0.378229 -0.372237 -0.367663 -0.363869 -0.355622 -0.352251 -0.349116 -0.345878 -0.340072 -0.338101 -0.331897 -0.326046 -0.323047 -0.315396 -0.312180 -0.307306 -0.298302 -0.293120 -0.289317 -0.284803 -0.282305 -0.278269 -0.274561 -0.249141 -0.237175 -0.229294 -0.217500 -0.203030 -0.196906 -0.175783 -0.165728 -0.079088 -0.059187 -0.042816 -0.020368 -0.009556 0.004081 0.026636 0.040844 0.069566 0.076501 0.079103 0.084151 0.088452 0.089753 0.096903 0.101206 0.103134 0.115269 0.116590 0.119113 0.119553 0.126683 0.127813 0.130006 0.137280 0.139409 0.142836 0.145663 0.146874 0.150500 0.154155 0.154632 0.157985 0.163681 0.167907 0.172000 0.176993 0.179447 0.184166 0.191052 0.193733 0.198892 0.201884 0.203591 0.205415 0.208586 0.216687 0.223578 0.227559 0.231242 0.233853 0.239467 0.246544 0.250486 0.252785 0.255902 0.258105 0.265378 0.268822 0.273381 0.275799 0.278422 0.287045 0.290286 0.293846 0.298720 0.303890 0.314753 0.320433 0.325881 0.328735 0.331710 0.334499 0.339571 0.342471 0.348099 0.349248 0.352928 0.358866 0.361829 0.363384 0.367443 0.368330 0.375738 0.379854 0.382898 0.389180 0.392707 0.394722 0.396245 0.401496 0.404565 0.407435 0.410173 0.413054 0.415224 0.425589 0.431010 0.431915 0.433531 0.437317 0.445482 0.447631 0.452069 0.463608 0.472404 0.473981 0.483056 0.489605 0.499553 0.504697 0.510559 0.516618 0.523036 0.525205 0.533419 0.554684 0.562691 0.574890 0.585251 0.599618 0.602921 0.605219 0.613184 0.615083 0.622031 0.628090 0.639484 0.640854 0.649184 0.667914 0.680154 0.686185 0.695508 0.705701 0.717928 0.734401 0.741424 0.758055 0.770771 0.792017 0.797504 0.809336 0.817258 0.838303 0.840262 0.852249 0.871209 0.874997 0.882585 0.898686 0.912912 0.925564 0.931765 0.937743 0.940278 0.948358 0.959554 0.964686 0.970376 0.980233 0.985452 0.998681 1.010245 1.014306 1.031745 1.041863 1.047403 1.051087 1.051862 1.057615 1.081804 1.084346 1.088251 1.103663 1.117933 1.128782 1.132131 1.148080 1.151475 1.172605 1.175715 1.179226 1.204941 1.210720 1.228952 1.241391 1.251649 1.267295 1.280447 1.285932 1.308477 1.320006 1.331358 1.382729 1.418404 1.441202 1.461168 1.471407 1.511843 1.524483 1.599941 1.723460 5.868721 5.900251 5.903316 8.799533 22.262723 22.327477 22.475910 22.484300 22.509291 22.536070 22.552617 22.565991 22.582504 22.586132 22.590996 22.602056 22.624379 22.650572 22.657578 22.667086 22.677954 22.684264 22.690468 22.697587 22.757391 22.760561 22.803211 31.511672 31.526094 31.556310 41.574673 217.700986 137.016887 29.117667 22.045630 22.044961 22.048989 15.956909 15.956675 15.957697 15.959669 15.954566 15.953927 15.954775 15.953471 15.954675 15.958098 15.955067 15.954383 15.958227 15.958015 15.956511 15.955081 15.952260 15.955090 15.956566 15.956509 15.954489 15.956308 15.956441 21.398080 20.479078 20.497454 20.497640 2.421344 1.824371 1.860985 1.925357 1.883785 2.245758 1.548349 1.501914 1.580725 1.626324 1.732537 1.488245 1.709205 1.627251 1.658300 1.636241 1.670473 1.625682 1.433952 1.507616 1.498910 1.506972 1.550340 1.518571 1.287809 1.265455 1.324185 1.305831 1.246596 1.413576 1.505344 1.512180 1.178918 1.258129 1.046603 1.150308 1.314610 1.158421 1.333342 1.197650 1.212840 1.320202 1.274850 1.425634 1.118610 1.392559 1.913207 1.272425 1.205704 1.358780 1.225303 1.660257 1.448085 1.333223 1.598005 1.300801 1.330176 1.239785 1.410973 1.649905 1.299194 1.217670 1.486016 1.454300 2.379091 1.149332 1.191609 1.771784 1.936802 2.349023 1.265841 1.459560 1.614623 1.726611 1.394006 1.411499 2.650538 1.541678 1.977818 1.598356 1.383014 1.171662 1.096026 1.235873 1.277659 1.237652 1.557153 1.432613 1.197981 1.261349 1.349782 1.539763 1.418109 1.355372 1.401189 1.320189 1.309067 1.211713 1.255442 1.172681 1.292800 1.397375 1.297948 1.239577 1.422366 1.193410 1.308855 1.386600 1.306631 1.308787 1.344824 1.166709 1.382806 1.284476 1.387701 1.111425 1.427850 1.425164 1.276913 1.350651 1.260085 1.441160 1.571087 1.303728 1.484155 1.580796 1.533989 1.859560 1.603903 1.363798 1.474239 1.607528 1.566354 1.599313 1.586291 1.573167 1.343572 1.421017 1.405075 1.574237 1.538382 1.433185 1.679421 1.690503 1.847752 1.753328 1.818252 1.756520 1.621444 1.473704 1.983774 1.854125 2.056836 1.845345 1.861644 1.838084 1.775153 1.839335 1.849953 1.689553 1.572682 1.792092 1.720657 2.152895 2.057544 2.253616 1.799589 1.902752 1.962803 1.784499 2.054845 2.121256 1.887729 1.960271 1.962996 2.288654 2.211217 2.290193 2.253134 2.240809 1.938420 2.031422 2.316507 2.444195 2.446545 2.412418 1.989324 2.193834 1.872709 2.127529 2.137735 1.974217 2.195478 2.187859 2.330460 3.072501 2.378101 2.108193 2.687297 2.827559 2.468046 2.157596 2.247540 2.213842 2.676439 2.494768 2.345585 2.887758 2.745038 2.670973 2.452588 2.261350 2.706068 2.392436 2.451510 2.454692 2.650362 2.456977 2.625952 2.946793 2.688527 2.738881 2.728833 2.630967 2.817016 2.914225 2.915474 2.878459 2.939811 2.938794 2.888370 2.951159 2.991724 2.875748 2.889767 2.897393 2.871297 2.976515 3.034220 2.713339 2.908118 2.758337 2.771433 2.852178 2.813713 3.280500 2.800872 2.722886 2.727812 2.906966 2.860650 2.623759 2.763645 2.779973 2.702614 2.655791 2.803889 2.753888 2.699131 2.705521 2.796464 2.890092 2.837164 2.836743 2.879481 2.980536 2.757765 3.040943 2.935377 2.971450 3.099366 2.994630 3.808075 3.673068 4.040721 5.159687 16.519020 16.515018 16.580891 34.859387 57.409877 57.408300 57.408905 57.409914 57.401604 57.398838 57.407713 57.401528 57.402966 57.401716 57.412414 57.411079 57.406384 57.391418 57.383985 57.386375 57.392400 57.394050 57.398797 57.393571 57.390161 57.382391 57.382560 80.072898 80.072049 80.072692 105.843677 561.918066 1.582960261263D+03 PT23252.300S 2017-11-16T18:56:00.000+01:00 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 1 Cl 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 N 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 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 0.74381 1.22405 0.97430 1.01004 1.08694 0.92522 1.79864 1.78812 1.80227 0.22751 0.22795 0.22728 0.87288 0.74352 0.91837 0.86610 0.62776 0.94329 1.13243 0.85926 0.96960 0.84167 1.24979 1.12900 1.03610 0.38572 0.25809 0.36418 1.15953 0.83071 0.83877 0.79126 0.91895 1.15212 0.90134 0.08288 0.34375 0.04886 1.15919 0.83113 0.82478 0.71812 0.96409 0.98289 1.15692 0.10037 0.18935 0.47247 1.15914 0.83110 0.82192 0.69795 1.00180 0.98561 1.10516 0.12308 0.11235 0.31894 1.17436 0.81415 0.72852 0.58189 0.87966 0.81716 0.88715 0.07562 0.08850 0.03064 1.17427 0.81416 0.72312 0.63575 0.87659 0.90730 0.88690 0.07071 0.17117 0.16233 1.17427 0.81416 0.72318 0.63426 0.89033 0.89855 0.88138 0.09749 0.16117 0.13738 1.17433 0.81418 0.73012 0.63262 0.89513 0.89093 0.84391 0.12684 0.15915 0.11510 1.17435 0.81419 0.73112 0.62698 0.85994 0.91676 0.84906 0.11681 0.18811 0.12563 1.17438 0.81410 0.73504 0.63519 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0.51124 0.25789 0.51019 0.25157 0.51006 0.25147 0.51652 0.26517 0.51629 0.26386 0.50804 0.21019 0.51646 0.26391 0.51098 0.22933 0.51135 0.23156 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 Cl O N 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 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 -0.050785 -0.284517 -0.059189 -0.412160 -0.156323 -0.055632 -0.469803 -0.422116 -0.369955 -0.389728 -0.348180 -0.573517 0.404469 0.110763 -0.463354 0.241107 0.166660 -0.413703 -0.351107 0.274529 -0.636130 -0.258214 -0.230004 -0.342637 -0.341876 -0.214349 -0.223771 -0.094291 0.269593 0.219817 0.210486 0.240057 0.210706 0.150220 0.222223 0.220077 0.179650 0.195675 0.221872 0.209545 0.224061 0.299712 0.266606 0.227724 0.231864 0.230873 0.238246 0.238472 0.218304 0.219857 0.281767 0.219627 0.259691 0.257088 0.00000 -2.13109563e+00 -1.71705453e-02 -2.12169849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4167 -0.0436 -0.0539 5.4171 -172.2022 -179.4834 -168.1964 10.7522 -14.9736 -3.1818 1.0918 -6.1894 5.0976 10.7522 -14.9736 -3.1818 -570.9106 -60.0020 -13.3475 -143.8835 -46.0326 128.8218 -30.6737 -29.7059 -26.0224 10.7037 -23147.5110 -4796.8813 -929.1538 -651.7015 -541.5544 -849.5091 -74.8815 -42.5281 -17.9918 -5259.6328 -4136.1481 -948.4050 -29.0695 -111.0535 -188.1135 0 -1590.0062406 8.753E-9 2.287E-5 0.8117392,-4.6016706,3.7899314,7.9939893,-11.1324728,-2.3655946 C01 [X(C23H26Cl1N3O1)] -2.1310956 -0.0171705 -0.021217 @ -0.000009493 -0.000017732 -0.000000392 0.000018851 -0.000040159 0.000002703 0.000009957 -0.000038779 -0.000030128 -0.000124141 -0.000008511 -0.000066823 0.000008654 -0.000005842 0.000022275 0.000015714 -0.000003279 -0.000058529 0.000046496 -0.000028409 0.000034280 -0.000025429 -0.000000182 0.000069561 -0.000001245 0.000048804 -0.000023414 0.000013703 0.000001360 0.000028367 -0.000022609 0.000047951 0.000021633 -0.000013491 -0.000016633 -0.000001483 -0.000032630 -0.000014445 -0.000051635 0.000029507 0.000011482 0.000032373 0.000022076 0.000008638 0.000044994 -0.000037774 0.000004545 -0.000062171 0.000045059 0.000070366 0.000049424 0.000018121 -0.000016796 0.000026620 -0.000006435 -0.000021972 -0.000013624 0.000036546 -0.000016339 -0.000007398 0.000008465 0.000007839 0.000001160 -0.000018993 0.000015941 0.000001066 0.000020484 0.000006016 -0.000008518 0.000001228 0.000008715 -0.000001240 -0.000007532 -0.000028169 0.000002410 -0.000002476 -0.000024854 -0.000002338 0.000020245 0.000022407 0.000016352 -0.000015940 0.000024984 -0.000022206 -0.000004133 0.000007160 0.000010151 -0.000001742 0.000000488 -0.000002010 -0.000002580 -0.000005366 -0.000004546 -0.000003199 0.000001612 -0.000015977 -0.000009426 -0.000005508 -0.000004122 -0.000004887 -0.000028054 0.000010804 -0.000009206 0.000003878 -0.000004434 0.000004020 -0.000002541 0.000000380 -0.000004134 0.000004141 -0.000012876 -0.000011125 -0.000018341 -0.000000393 0.000006006 0.000007908 0.000006488 0.000024006 0.000002235 0.000014362 -0.000006539 0.000011357 -0.000019310 0.000022583 -0.000003297 0.000015093 -0.000006449 -0.000000676 0.000002763 0.000000472 0.000001999 -0.000006838 0.000002492 0.000007599 -0.000002212 0.000000162 0.000001189 -0.000001007 -0.000003672 -0.000000054 0.000003368 0.000003063 0.000004775 -0.000003105 0.000001484 -0.000002167 -0.000008979 -0.000001719 0.000001503 0.000001507 0.000003487 0.000004176 0.000008939 0.000004148 0.000019281 0.000013817 0.000002394 -0.000000058 0.000007605 -0.000002424 -0.000010185 -0.000012786 369.7185999999997 AuxInfo=1/0/N:21,22,23,18,19,24,25,26,27,12,7,8,11,9,10,15,20,13,28,6,14,16,17,1,4,5,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1/rA:54ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s5s13;s5s14;s2s4;s14;s16;s17;s5;s18;s19s22;s20;s20;s24;s25;s1s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213642 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H26ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.7185999999997 0 1 AuxInfo=1/0/N:21,22,23,18,19,24,25,26,27,12,7,8,11,9,10,15,20,13,28,6,14,16,17,1,4,5,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1/rA:54ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s5s13;s5s14;s2s4;s14;s16;s17;s5;s18;s19s22;s20;s20;s24;s25;s1s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28840.inp" -scrdir="/scratch/" chk=000213642-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 000213642 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 35 16 14 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 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000064 0.067230 0.023464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.4480761632 340 788 340 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H26ClN3O 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 0 369.7185999999997 AuxInfo=1/0/N:21,22,23,18,19,24,25,26,27,12,7,8,11,9,10,15,20,13,28,6,14,16,17,1,4,5,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1/rA:54ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s5s13;s5s14;s2s4;s14;s16;s17;s5;s18;s19s22;s20;s20;s24;s25;s1s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2483848 0.0516554 0.0447473 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= 25200 NPrTT= 126918 LenC2= 18630 LenP2D= 55963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.44D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1589.51743177938 -1588.79096806849 0.726463710886 -1589.49414065829 -0.703172589795 -1589.93871139152 -0.444570733237 -1589.95897318164 -0.020261790112 -1590.00174134083 -0.042768159192 -1590.00529977620 -0.003558435372 -1590.00592986150 -0.000630085306 -1590.00602320085 -0.000093339344 -1590.00603355101 -0.000010350162 -1590.00622231046 -0.000188759448 -1590.00622262345 -0.000000312988 -1590.00622079967 0.000001823778 -1590.00623005577 -0.000009256104 -1590.00623095580 -0.000000900029 -1590.00623096808 -0.000000012280 -1590.00623096867 -0.000000000586 -1590.00623096868 -0.000000000010 -1590.00623096868 -0.000000000006 -1590.00623097 19 1.582960316860e+03 -8.651303116634e+03 3.012888492643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 939524096 MDV= 939286575 LenX= 939286575 LenY= 939170534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523212 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= 610000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 6.42D+02 1.27D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 1.91D+02 2.87D+00. 162 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 9.46D-01 8.51D-02. 162 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.52D-04 2.27D-03. 101 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 7.45D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 8.55D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.37D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 759 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.651 -27.029 322.368 -2.554 23.958 191.834 525.682 -53.880 634.448 -4.574 80.543 357.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9163.200S 2017-11-16T19:34:26.000+01:00 -100.70926 -18.73074 -14.04636 -14.02729 -13.99057 -10.00229 -9.97819 -9.94411 -9.94138 -9.93415 -9.93333 -9.93202 -9.93109 -9.92878 -9.92743 -9.92689 -9.92343 -9.91861 -9.91748 -9.90406 -9.90322 -9.89940 -9.89904 -9.89851 -9.89758 -9.89739 -9.89475 -9.89121 -9.18828 -7.01402 -7.00039 -6.99991 -0.94416 -0.90243 -0.85325 -0.83755 -0.81855 -0.77157 -0.76511 -0.73679 -0.72354 -0.69996 -0.68992 -0.68742 -0.68031 -0.66936 -0.65061 -0.62365 -0.59579 -0.57582 -0.57292 -0.56971 -0.55640 -0.54247 -0.53516 -0.52052 -0.50818 -0.50088 -0.48816 -0.46079 -0.44785 -0.44039 -0.43733 -0.43263 -0.42288 -0.42065 -0.41816 -0.41505 -0.40672 -0.40385 -0.39909 -0.39721 -0.39089 -0.38490 -0.37823 -0.37223 -0.36766 -0.36387 -0.35562 -0.35225 -0.34912 -0.34588 -0.34007 -0.33810 -0.33190 -0.32604 -0.32305 -0.31539 -0.31218 -0.30731 -0.29830 -0.29312 -0.28932 -0.28480 -0.28230 -0.27827 -0.27456 -0.24913 -0.23718 -0.22929 -0.21750 -0.20303 -0.19691 -0.17578 -0.16573 -0.07908 -0.05918 -0.04282 -0.02036 -0.00956 0.00408 0.02664 0.04085 0.06956 0.07650 0.07910 0.08415 0.08845 0.08975 0.09691 0.10121 0.10314 0.11527 0.11659 0.11912 0.11956 0.12668 0.12782 0.13000 0.13728 0.13941 0.14283 0.14566 0.14688 0.15050 0.15415 0.15463 0.15798 0.16367 0.16791 0.17200 0.17699 0.17945 0.18417 0.19106 0.19374 0.19890 0.20191 0.20360 0.20542 0.20859 0.21667 0.22357 0.22756 0.23124 0.23384 0.23947 0.24655 0.25051 0.25281 0.25591 0.25811 0.26541 0.26883 0.27340 0.27580 0.27845 0.28706 0.29031 0.29392 0.29875 0.30389 0.31476 0.32045 0.32587 0.32873 0.33171 0.33449 0.33957 0.34249 0.34810 0.34923 0.35293 0.35886 0.36184 0.36338 0.36745 0.36832 0.37575 0.37988 0.38291 0.38918 0.39269 0.39473 0.39625 0.40150 0.40457 0.40744 0.41017 0.41307 0.41522 0.42558 0.43101 0.43191 0.43354 0.43733 0.44548 0.44763 0.45207 0.46362 0.47241 0.47399 0.48305 0.48959 0.49954 0.50471 0.51055 0.51662 0.52303 0.52522 0.53342 0.55469 0.56269 0.57488 0.58525 0.59960 0.60290 0.60522 0.61318 0.61508 0.62203 0.62812 0.63948 0.64086 0.64921 0.66790 0.68017 0.68621 0.69553 0.70568 0.71792 0.73440 0.74144 0.75804 0.77077 0.79201 0.79750 0.80933 0.81725 0.83832 0.84027 0.85225 0.87118 0.87500 0.88257 0.89869 0.91290 0.92557 0.93176 0.93775 0.94028 0.94837 0.95955 0.96469 0.97037 0.98025 0.98545 0.99868 1.01026 1.01431 1.03179 1.04186 1.04741 1.05108 1.05187 1.05763 1.08180 1.08437 1.08829 1.10366 1.11793 1.12879 1.13214 1.14809 1.15147 1.17260 1.17571 1.17922 1.20496 1.21074 1.22896 1.24140 1.25167 1.26731 1.28045 1.28594 1.30849 1.31998 1.33137 1.38274 1.41839 1.44122 1.46118 1.47140 1.51188 1.52451 1.59993 1.72349 5.86870 5.90028 5.90331 8.79953 22.26273 22.32748 22.47592 22.48430 22.50929 22.53607 22.55263 22.56600 22.58250 22.58613 22.59099 22.60206 22.62437 22.65058 22.65758 22.66709 22.67796 22.68427 22.69047 22.69759 22.75739 22.76057 22.80321 31.51167 31.52609 31.55630 41.57468 217.70099 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 Cl O N 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 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 -0.050772 -0.284536 -0.059383 -0.412424 -0.156198 -0.055029 -0.470097 -0.422439 -0.369799 -0.389557 -0.348201 -0.573465 0.404509 0.110825 -0.463315 0.240868 0.166781 -0.413691 -0.351046 0.274572 -0.636237 -0.258241 -0.230009 -0.342616 -0.341881 -0.214387 -0.223757 -0.094351 0.269498 0.219864 0.210491 0.240065 0.210759 0.150205 0.222221 0.220063 0.179640 0.195694 0.221877 0.209543 0.224052 0.299729 0.266569 0.227702 0.231872 0.230895 0.238267 0.238487 0.218320 0.219859 0.281769 0.219631 0.259708 0.257097 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 Cl O N 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 -0.050772 -0.284536 -0.059383 -0.112695 -0.156198 0.214469 -0.039742 0.028385 0.002627 0.010145 0.069370 -0.139869 0.404509 0.110825 -0.196746 0.240868 0.166781 -0.185989 -0.119174 0.274572 0.071411 -0.039920 -0.010150 -0.060847 -0.122251 0.045321 0.033341 -0.094351 0.00000 2.12612940e+00 1.46956152e-01 2.13430016e-02 3.39650891e+02 -2.70294486e+01 3.22368367e+02 -2.55388991e+00 2.39580923e+01 1.91834149e+02 -4.4036 -0.0014 -0.0012 -0.0007 2.3979 5.8029 9.8598 11.8905 21.3646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7488 10.4353 21.1814 29.0198 34.8038 52.7889 58.1388 68.7772 75.5762 92.1378 106.2600 136.2245 141.6804 163.1258 187.8202 212.4305 224.8116 233.1856 236.4034 245.1381 261.6722 283.3940 299.3588 318.0407 332.1588 377.2868 393.5704 406.5842 409.9694 426.3669 450.0363 462.3491 487.5896 504.4175 516.1780 524.1660 529.7755 533.4138 563.6886 573.3425 612.6422 623.5320 651.4133 667.0141 687.1024 697.9669 741.2277 745.6390 746.4238 753.9006 764.8271 780.2400 784.7874 797.9583 805.6142 816.3295 822.5667 846.6487 851.8750 880.8015 906.3002 926.9091 946.6484 957.4035 966.9875 986.5024 987.7960 999.1730 1004.6097 1009.2253 1010.7551 1020.0360 1037.8595 1054.1227 1057.5914 1072.6664 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