Gaussian 09 GINC-KIMIK2035 CBGUSER 000224520 EM64L-G09RevD.01 2-Dec-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 314.2328999999998 0 1 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22861.inp" -scrdir="/scratch/" chk=000224520.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 000224520 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 24 24 24 25 25 25 19 24 20 25 10 12 38 11 13 40 14 23 7 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 15 16 39 14 18 17 41 42 43 44 45 46 19 21 20 47 20 22 48 23 49 50 51 52 53 54 55 56 1.3886 1.4531 1.3754 1.4486 1.4943 1.4945 1.0243 1.482 1.3789 1.0204 1.3884 1.328 1.5348 1.5332 1.1073 1.1078 1.5339 1.1076 1.108 1.5383 1.1065 1.1095 1.5356 1.1087 1.1089 1.1113 1.1126 1.1156 1.1155 1.5355 1.5394 1.1222 1.4618 1.3991 1.4209 1.0941 1.0985 1.0946 1.0952 1.0941 1.0944 1.4213 1.4356 1.4116 1.0821 1.4002 1.3684 1.0928 1.4361 1.087 1.0953 1.0944 1.0914 1.0962 1.0938 1.0932 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 10 10 12 11 11 13 14 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 3 3 3 8 8 34 4 4 4 9 9 36 3 3 3 15 15 16 4 4 14 5 5 13 12 12 12 41 41 42 12 12 12 44 44 45 14 14 19 13 13 20 1 1 17 2 2 18 17 17 22 21 21 23 5 5 22 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 3 3 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 12 38 38 13 40 40 23 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 16 39 16 39 39 14 18 18 13 17 17 41 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 47 47 17 20 20 18 19 19 22 48 48 23 49 49 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56 113.9248 118.2129 113.5536 110.0254 110.4325 122.9999 117.8576 119.1028 118.6016 111.2079 109.9414 109.8346 109.9981 109.8638 105.8566 111.2331 109.7942 109.684 110.0351 110.0424 105.914 111.0827 110.2188 110.3705 110.236 109.2155 105.5712 110.6955 109.873 109.8706 110.2191 110.1789 105.8951 108.7064 113.1691 108.1799 110.1806 109.8298 106.7151 110.0931 109.6542 109.408 110.2791 110.3255 107.0262 107.6067 113.7452 107.3356 110.4612 108.8226 108.7296 118.1737 122.761 119.0634 118.6827 121.8309 119.4864 111.1067 110.6473 112.272 107.7753 107.6877 107.146 110.9924 111.7468 111.9615 107.2251 107.0237 107.6347 119.9548 117.8275 122.2145 120.3517 120.2555 119.3914 116.6621 123.4723 119.6354 124.1159 114.3652 121.5037 119.6987 117.636 122.6642 118.9084 121.8984 119.1928 123.1326 117.1315 119.7359 102.0511 110.3052 109.6489 111.7038 111.2493 111.4911 110.3123 110.3698 101.5451 112.071 110.8682 111.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 19 25 25 20 20 20 12 12 12 38 38 38 10 10 10 38 38 38 13 13 13 40 40 40 11 11 40 40 23 23 14 14 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 3 3 3 16 16 16 39 39 39 3 3 3 15 15 15 39 39 39 4 4 18 18 4 4 14 14 5 5 13 13 14 14 21 21 14 14 19 19 13 13 47 47 1 1 17 17 17 17 48 48 21 21 49 49 1 1 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 24 24 24 20 20 25 25 25 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 23 23 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 17 20 51 52 53 18 19 54 55 56 8 34 35 8 34 35 15 16 39 15 16 39 9 36 37 9 36 37 14 18 14 18 13 17 22 50 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 5 17 5 17 20 47 20 47 19 21 19 21 1 20 1 20 22 48 22 48 2 19 2 19 2 18 2 18 23 49 23 49 5 50 5 50 -120.1247 65.4201 178.2067 59.378 -63.7762 -2.3824 179.0224 -61.0718 63.3192 -178.6718 174.7535 -62.489 55.5338 -60.8983 61.8592 179.882 -171.4745 65.823 -54.4956 64.3977 -58.3048 -178.6234 178.4003 56.8977 -60.1984 0.7167 -120.786 122.1179 -178.7628 1.7463 -1.1066 179.4024 -179.9557 0.0866 -0.087 -179.9923 179.6707 57.6339 -58.3584 57.5968 -64.44 179.5677 -58.4979 179.4652 63.4729 179.458 -58.0601 58.1651 -58.501 63.9809 -179.7939 57.6437 -179.8744 -63.6492 179.6652 -58.37 57.7525 -58.4377 63.527 179.6496 57.9026 179.8674 -64.0101 -176.5936 58.8644 -58.4118 60.9345 -63.6076 179.1163 -54.6258 -179.1679 63.556 179.3074 -59.5631 58.4552 57.5459 178.6753 -63.3064 -58.961 62.1685 -179.8132 171.2034 51.5236 -68.1312 -64.0941 176.226 56.5713 55.1986 -64.4813 175.864 178.2682 -62.0922 58.7404 57.1474 176.787 -62.3804 -62.2016 57.438 178.2706 0.51 -179.5313 -179.9797 -0.021 -179.9628 -0.3897 0.5506 -179.8763 179.4153 0.0486 -0.5421 -179.9087 -174.1019 0.5775 5.236 179.9154 -0.1883 179.4293 -179.5397 0.0779 -179.0277 -0.5287 1.3955 179.8945 -7.1106 174.2535 178.5909 -0.045 0.191 179.9785 -179.4065 0.381 -0.0533 179.8497 -179.8467 0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 15452 LenP2D= 46758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00183 0.00231 0.00265 0.00273 0.00289 0.00312 0.00336 0.00422 0.00444 0.00842 0.00966 0.01001 0.01336 0.01541 0.01631 0.01722 0.01770 0.01811 0.01859 0.01901 0.01941 0.01959 0.01992 0.01998 0.02029 0.02104 0.02157 0.02325 0.02585 0.03044 0.03425 0.03452 0.03457 0.03530 0.03757 0.04130 0.04347 0.04701 0.04779 0.04796 0.04809 0.04870 0.05354 0.05384 0.05410 0.05479 0.05488 0.05609 0.05845 0.08230 0.08368 0.08371 0.08378 0.08932 0.08996 0.09921 0.10063 0.10582 0.10621 0.12011 0.12142 0.12210 0.12268 0.12335 0.12512 0.12654 0.13689 0.15553 0.15850 0.15911 0.15978 0.15993 0.15997 0.16000 0.16000 0.16001 0.16005 0.16023 0.16031 0.16062 0.16118 0.16305 0.16534 0.17082 0.18323 0.21637 0.21785 0.21847 0.21916 0.21951 0.22002 0.22342 0.22731 0.22917 0.23336 0.23423 0.24639 0.24890 0.24962 0.24976 0.25297 0.25880 0.27793 0.28327 0.28801 0.28828 0.28998 0.29012 0.29113 0.30004 0.31343 0.31423 0.31910 0.31978 0.32366 0.32544 0.32635 0.32660 0.32711 0.32783 0.32815 0.32877 0.32902 0.32995 0.33239 0.33286 0.33810 0.33939 0.34009 0.34117 0.34204 0.34223 0.34289 0.34311 0.34335 0.34370 0.34419 0.34470 0.34539 0.34635 0.35176 0.35456 0.36136 0.37043 0.37275 0.38966 0.39267 0.39351 0.40489 0.41497 0.43007 0.43385 0.44139 0.45311 0.45779 0.46367 0.49056 0.49630 0.50825 0.52812 0.57364 RFO step: Lambda=-1.58692006D-08. 1 2 3 0.00230537 0.00000279 0.00000000 0.00000201 0.00000065 0.00000065 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 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0.00016 -0.00007 -0.00016 -0.00006 -0.00015 0.00008 0.00004 0.00007 0.00003 -0.00009 0.00006 -0.00005 0.00010 2.67215 2.79232 2.66064 2.76602 2.79351 2.80851 1.94874 2.75862 2.60606 1.93840 2.61068 2.54831 2.91999 2.91930 2.09792 2.09753 2.91811 2.09743 2.09726 2.91473 2.09984 2.09234 2.91255 2.09643 2.09515 2.11599 2.09572 2.10332 2.10510 2.91501 2.94006 2.09742 2.74232 2.66508 2.72895 2.08829 2.08533 2.09417 2.09066 2.08891 2.09320 2.70300 2.71135 2.69910 2.06403 2.66921 2.64040 2.06688 2.70370 2.06873 2.07146 2.08139 2.09392 2.08466 2.09169 2.09292 2.07916 2.02766 2.06130 2.04294 1.94771 1.94090 2.17675 2.11031 1.99591 2.06399 1.97122 1.90729 1.90631 1.91177 1.90843 1.85522 1.97251 1.90595 1.90483 1.90834 1.91177 1.85685 1.97289 1.90518 1.92586 1.90542 1.89276 1.85814 1.96401 1.90907 1.91353 1.90526 1.90455 1.86478 1.93400 1.98640 1.87844 1.89735 1.90762 1.85733 1.93687 1.92416 1.92698 1.90584 1.90853 1.85975 1.89717 1.99758 1.85378 1.93612 1.88975 1.88500 2.04464 2.16587 2.07266 2.04442 2.14868 2.09008 1.93935 1.92470 1.93089 1.90142 1.87919 1.88683 1.93719 1.94521 1.92735 1.88117 1.88346 1.88730 2.10146 2.03848 2.14318 2.10937 2.08368 2.09010 2.04928 2.15770 2.07320 2.13951 2.02437 2.11929 2.08810 2.06719 2.12787 2.08370 2.11282 2.08666 2.14341 2.03443 2.10535 1.83615 1.93153 1.93088 1.91856 1.92673 1.91867 1.94199 1.94793 1.83200 1.91447 1.91387 1.91185 -2.15048 1.07556 3.07593 1.00452 -1.12646 -0.07992 3.05814 -1.02047 1.12442 -3.08928 2.98736 -1.15123 0.90248 -1.03189 1.11270 -3.11678 -3.00151 1.10651 -0.97157 1.01455 -1.16061 3.04449 3.10139 0.98756 -1.06268 -0.06381 -2.17763 2.05532 3.12545 -0.01907 0.00609 -3.13843 -3.13853 -0.00087 -0.00072 -3.14105 3.11089 0.98271 -1.04052 0.97823 -1.14995 3.11001 -1.04460 3.11040 1.08718 3.12178 -1.03725 0.99897 -1.03126 1.09290 3.12911 0.99528 3.11944 -1.12753 3.10132 -1.06110 0.97832 -1.05502 1.06574 3.10517 0.97344 3.09420 -1.14956 3.12616 0.93081 -1.08976 1.00214 -1.19321 3.06941 -1.01568 3.07216 1.05159 3.08680 -1.07181 0.95689 0.96388 3.08845 -1.16604 -1.06829 1.05629 3.08499 3.08547 0.97521 -1.11129 -0.98672 -3.09698 1.09970 1.07879 -1.03147 -3.11797 -3.07703 -0.98003 1.11810 1.05178 -3.13440 -1.03628 -1.01661 1.08040 -3.10466 0.00241 -3.13540 -3.13642 0.00896 -3.12876 0.00426 0.00987 -3.14030 3.13378 0.00394 -0.01184 3.14150 -3.06560 -0.00423 0.06352 3.12488 -0.00547 3.12874 -3.13500 -0.00079 3.11118 -0.02670 -0.02181 3.12350 -0.05861 3.07949 -3.11467 0.02344 0.00414 -3.14124 -3.12981 0.00800 -0.00095 3.13934 -3.13881 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.009476 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.264655e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 24 24 24 25 25 25 19 24 20 25 10 12 38 11 13 40 14 23 7 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 15 16 39 14 18 17 41 42 43 44 45 46 19 21 20 47 20 22 48 23 49 50 51 52 53 54 55 56 1.414 1.4776 1.408 1.4637 1.4783 1.4862 1.0312 1.4598 1.3791 1.0258 1.3815 1.3485 1.5452 1.5448 1.1102 1.11 1.5442 1.1099 1.1098 1.5424 1.1112 1.1072 1.5413 1.1094 1.1087 1.1197 1.109 1.113 1.114 1.5426 1.5558 1.1099 1.4512 1.4103 1.4441 1.1051 1.1035 1.1082 1.1063 1.1054 1.1077 1.4304 1.4348 1.4283 1.0922 1.4125 1.3972 1.0937 1.4307 1.0947 1.0962 1.1014 1.1081 1.1031 1.1069 1.1075 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 10 10 12 11 11 13 14 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 3 3 3 8 8 34 4 4 4 9 9 36 3 3 3 15 15 16 4 4 14 5 5 13 12 12 12 41 41 42 12 12 12 44 44 45 14 14 19 13 13 20 1 1 17 2 2 18 17 17 22 21 21 23 5 5 22 1 1 1 51 51 52 2 2 2 54 54 55 1 2 3 3 3 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 12 38 38 13 40 40 23 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 16 39 16 39 39 14 18 18 13 17 17 41 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 47 47 17 20 20 18 19 19 22 48 48 23 49 49 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.1883 118.1045 117.0446 111.5908 111.2015 124.7183 120.912 114.356 118.2569 112.9416 109.2791 109.2244 109.5361 109.3454 106.2962 113.0161 109.2025 109.1399 109.3384 109.5372 106.3903 113.0366 109.1574 110.3433 109.1751 108.447 106.4642 112.5279 109.3759 109.6405 109.162 109.1266 106.8443 110.8097 113.8118 107.626 108.7088 109.3004 106.4186 110.9759 110.2425 110.4108 109.1957 109.3517 106.5553 108.701 114.4505 106.2089 110.9315 108.2773 108.0056 117.1496 124.0973 118.7528 117.1356 123.11 119.754 111.1182 110.273 110.6293 108.9444 107.6714 108.1098 110.9933 111.456 110.4254 107.7825 107.914 108.1348 120.4058 116.7976 122.7929 120.8592 119.3869 119.7522 117.4076 123.6371 118.7829 122.5834 115.9896 121.4267 119.6391 118.4403 121.9192 119.3863 121.0572 119.5561 122.8095 116.5647 120.6258 105.2018 110.6684 110.6323 109.925 110.3982 109.9282 111.2652 111.6088 104.966 109.6916 109.6592 109.5392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 19 25 25 20 20 20 12 12 12 38 38 38 10 10 10 38 38 38 13 13 13 40 40 40 11 11 40 40 23 23 14 14 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 3 3 3 16 16 16 39 39 39 3 3 3 15 15 15 39 39 39 4 4 18 18 4 4 14 14 5 5 13 13 14 14 21 21 14 14 19 19 13 13 47 47 1 1 17 17 17 17 48 48 21 21 49 1 1 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 19 19 24 24 24 20 20 25 25 25 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 23 23 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 17 20 51 52 53 18 19 54 55 56 8 34 35 8 34 35 15 16 39 15 16 39 9 36 37 9 36 37 14 18 14 18 13 17 22 50 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 5 17 5 17 20 47 20 47 19 21 19 21 1 20 1 20 22 48 22 48 2 19 2 19 2 18 2 18 23 49 23 49 5 50 5 -123.2728 61.5651 176.2129 57.5311 -64.5617 -4.6428 175.1603 -58.4128 64.4799 -176.949 171.1811 -65.9451 51.725 -59.1225 63.7513 -178.5786 -171.9808 63.3922 -55.6723 58.1397 -66.4873 174.4482 177.6996 56.589 -60.8798 -3.7212 -124.8318 117.6995 179.0298 -1.1438 0.3678 -179.8058 -179.8167 -0.0569 -0.0408 -179.9603 178.2032 56.2694 -59.6537 56.0116 -65.9222 178.1547 -59.8887 178.1776 62.2544 178.8816 -59.4118 57.2547 -59.071 62.6356 179.3021 57.0415 178.7481 -64.5854 177.6363 -60.8593 55.9906 -60.5062 60.9982 177.848 55.7161 177.2205 -65.9297 179.143 53.3604 -62.4115 57.4464 -68.3363 175.8919 -58.1682 176.0492 60.2773 176.7723 -61.5029 54.7323 55.1461 176.871 -66.8939 -61.2902 60.4346 176.6697 176.7784 55.8696 -63.6765 -56.543 -177.4518 63.0021 61.8075 -59.1013 -178.6474 -176.2959 -56.1442 64.0698 60.2673 -179.581 -59.367 -58.2476 61.9041 -177.8819 0.1246 -179.6437 -179.7115 0.5203 -179.2567 0.2509 0.5671 -179.9253 179.5597 0.2329 -0.6865 179.9867 -175.6472 -0.2423 3.638 179.0429 -0.3142 179.262 -179.6236 -0.0473 178.253 -1.5395 -1.2528 178.9547 -3.3541 176.4514 -178.4537 1.3518 0.2322 -179.9821 -179.3288 0.4568 -0.0488 179.8676 -179.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4760400 0.0491625 0.0449710 -9.95492 -9.94986 -9.94057 -9.93192 -9.92891 -9.92493 -9.92267 -9.92158 -9.91826 -9.91125 -9.90523 -9.90194 -9.89985 -9.89896 -9.89476 -9.89237 -9.89060 -9.88666 -9.87629 -9.87253 -0.98390 -0.94651 -0.86522 -0.83955 -0.81519 -0.75965 -0.73647 -0.72010 -0.70287 -0.68708 -0.67654 -0.66444 -0.64215 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0.97568 0.91416 -0.09781 -0.09786 0.02184 0.36317 -0.30422 -0.06561 -0.11443 0.59634 -0.15832 -0.30798 0.50775 0.11638 0.09855 -0.15360 -0.21225 -0.28462 -0.20555 -0.25705 -0.01468 -0.20796 0.35412 0.13914 0.26128 -0.00296 0.02752 0.05728 -0.32211 -0.01306 -0.19616 -0.49682 0.00690 0.13478 0.07801 0.07321 0.30618 0.17953 -0.16280 0.71365 -0.15097 0.33380 -0.19718 -1.11113 0.60873 -0.10838 0.06931 0.07545 -0.75368 -0.15647 -0.16589 -0.16335 -0.29904 0.24543 0.07619 -0.04452 0.21762 -0.16190 -0.12740 0.01939 0.04481 0.19012 0.04863 0.14158 -0.28269 0.47461 -0.06415 -0.99343 0.91151 -0.14871 -0.72776 0.95052 -0.03877 0.12241 0.05923 -0.28797 -0.86502 0.20891 -0.64000 -0.04706 -0.45953 0.25016 -0.41503 1.02387 0.09061 -1.24184 0.68146 0.01325 0.56478 0.27311 0.12825 0.48999 0.08436 -0.59791 0.40924 0.13378 0.22170 0.01671 -0.07174 -0.01112 -0.02514 0.07038 0.33417 -0.03270 -0.02017 0.00579 -0.10345 0.03040 0.00538 -0.00714 0.00223 -0.01806 0.04265 -0.01852 -0.00503 -0.00326 0.00270 -0.00906 -0.00296 -0.02517 -0.04926 -0.04763 0.06878 0.00021 0.01531 -0.00251 -0.00792 -0.00230 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 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -3.0807 1.9481 1.8367 4.0816 -150.8408 -137.5091 -156.1095 6.5071 0.7383 1.2853 -2.6876 10.6440 -7.9564 6.5071 0.7383 1.2853 79.9422 30.5612 -28.4433 96.0200 -43.8769 113.2463 36.6194 6.1904 -6.2246 -17.6814 -26532.2271 -2435.0973 -439.5141 64.3308 -300.7292 -79.2699 159.7844 -306.9556 233.2534 -4791.4644 -4827.7032 -536.6331 258.3292 -84.0498 -12.9094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4683102 0.0482245 0.0440570 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= 285 285 286 286 286 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 15318 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.51D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 283 284 284 284 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1093.48948170154 -1093.65640712467 -0.166925423132 -1093.91283357567 -0.256426450997 -1093.90679325455 0.006040321123 -1093.93131772619 -0.024524471639 -1093.93510186458 -0.003784138396 -1093.93525713086 -0.000155266278 -1093.93526918924 -0.000012058381 -1093.93527276652 -0.000003577274 -1093.93472407878 0.000548687739 -1093.93472980731 -0.000005728536 -1093.93472857536 0.000001231953 -1093.93473006389 -0.000001488530 -1093.93473009678 -0.000000032892 -1093.93473009725 -0.000000000471 -1093.93473009732 -0.000000000066 -1093.93473009738 -0.000000000067 -1093.93473010 17 1.089139192910e+03 -6.604217709038e+03 2.392668478608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. -1.21205761e+00 7.66441947e-01 7.22621525e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005090668 -0.001971531 -0.006946669 0.006182040 0.010347531 -0.004249234 0.002181908 -0.019907283 -0.005223860 -0.012428084 0.009969877 -0.003075167 -0.017200361 0.013519101 -0.002474887 0.000725307 0.005032661 0.000136061 -0.000021979 -0.004594376 0.000440625 -0.002900344 -0.006565970 -0.003069984 0.003537284 0.003493246 -0.000568038 -0.004258474 0.012675994 -0.006833616 0.013380572 -0.008930132 0.002271768 0.000910364 0.006870509 -0.004498059 0.000287029 -0.019005954 0.004344127 -0.015478493 -0.004455698 0.000676510 -0.000179037 -0.002117321 -0.007656392 -0.001065210 -0.005802492 -0.000838436 0.006759183 0.004344945 -0.001505859 -0.001541498 0.002050670 -0.000387389 -0.005779939 -0.014561440 -0.002347094 0.005630676 -0.010522252 0.004958755 0.007141834 0.020235062 -0.003937936 -0.008956261 -0.018157184 0.003544018 0.011102537 -0.010727721 0.001990601 0.010107622 0.004720246 -0.008439371 0.012733238 0.004517546 -0.001702083 0.000413975 0.000171441 0.001929524 -0.000002048 0.000144398 -0.001630138 -0.000022803 0.000003116 0.001727891 -0.000032714 -0.000670617 -0.001242178 -0.000265083 0.000425327 0.003328130 -0.001353221 -0.002436031 0.000454865 0.000842966 0.001673590 0.001035679 0.000846040 0.001278462 -0.001419511 0.001740310 -0.001362194 0.003413729 -0.000349105 0.002995621 0.001020382 -0.001364132 -0.000862936 0.001632426 -0.001515614 -0.001187843 -0.001292479 -0.001098890 0.005767273 0.004281236 0.000737853 0.006895305 0.004865451 0.006695215 -0.002347383 0.000571107 -0.007128157 -0.003294790 -0.000308955 0.002567824 0.000411087 -0.003192012 -0.000102214 0.004650796 0.007473840 -0.006585577 -0.003615494 -0.001104972 0.004925410 -0.005255605 0.002293081 0.000184912 0.007744051 0.004282744 -0.005737997 0.003562348 -0.000393646 0.000812728 -0.000320780 -0.000243297 0.003768751 -0.003575217 0.000755787 -0.001003085 -0.000985911 0.000127886 0.006378710 0.005575029 0.005416816 0.000513375 -0.001327809 0.010594441 0.000366705 0.005009399 0.002738040 -0.006798507 0.001118147 -0.005395829 -0.007387231 0.003333156 0.004764743 -0.006008979 0.006026032 -0.001093175 0.020235062 0.005988761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.94607815875 -1093.94610788604 -0.000029727287 -1093.94610777402 0.000000112022 -1093.94610799627 -0.000000222253 -1093.94610799830 -0.000000002032 -1093.94610800325 -0.000000004946 -1093.94610800362 -0.000000000367 -1093.94610800365 -0.000000000039 -1093.94610800368 -0.000000000028 -1093.94610800 9 1.088403649175e+03 -6.569248498486e+03 2.375623994893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791615 -18.764063 -14.000681 -13.992779 -13.970060 -9.960609 -9.951693 -9.941457 -9.937467 -9.931357 -9.928984 -9.925702 -9.924940 -9.923455 -9.912760 -9.912350 -9.907390 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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 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 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85943 0.94048 0.91115 1.02510 1.19401 1.20833 0.25946 0.34307 0.41159 1.13231 0.85938 0.94257 0.90605 1.15655 0.99120 1.28420 0.34423 0.19730 0.45777 1.15937 0.83100 0.83301 0.76235 0.90143 1.01043 1.13063 0.08905 0.25052 0.31642 1.15904 0.83123 0.81201 0.73412 0.94166 0.99858 1.19508 0.08467 0.19077 0.45769 1.15970 0.83037 0.88038 0.75085 1.15317 0.93743 0.84575 0.27215 -0.05679 0.28237 1.17430 0.81424 0.72300 0.62004 0.85753 0.87919 0.91711 0.05094 0.14038 0.19158 1.17430 0.81423 0.72333 0.61920 0.85726 0.87864 0.91822 0.04200 0.13985 0.19246 1.17430 0.81418 0.72399 0.61869 0.85540 0.87826 0.92141 0.05776 0.14742 0.19608 1.17428 0.81419 0.72098 0.64085 0.85608 0.88100 0.92428 0.06835 0.15324 0.21432 1.17434 0.81425 0.73079 0.62135 0.82310 0.86543 0.93492 0.03384 0.12974 0.24920 1.17430 0.81426 0.72975 0.62812 0.81649 0.87757 0.94217 0.05040 0.12029 0.20231 1.17441 0.81421 0.73456 0.52582 0.80118 0.86842 0.89970 0.01379 0.06299 0.15723 1.17435 0.81388 0.76379 0.31401 0.85544 0.93268 0.79604 -0.07237 -0.12927 0.16363 1.17427 0.81379 0.75075 0.44524 0.91564 0.86135 0.82840 0.22156 0.04564 0.22739 1.17426 0.81429 0.72594 0.69054 0.89508 0.88928 0.91853 0.18718 0.18009 0.22625 1.17428 0.81434 0.72657 0.67923 0.91159 0.90131 0.88649 0.22382 0.19982 0.17112 1.17432 0.81382 0.75384 0.43800 0.91667 0.91593 0.78940 -0.31052 -0.15438 0.20894 1.17419 0.81409 0.73279 0.57182 0.90192 0.91154 0.86035 0.10518 0.16969 0.31901 1.17427 0.81393 0.75005 0.36585 0.76170 0.92084 0.89409 0.04271 0.09331 0.22887 1.17443 0.81384 0.76813 0.34901 0.94630 0.76788 0.82052 -0.04657 -0.04722 0.19939 1.17440 0.81403 0.75691 0.54312 0.95446 0.91220 0.73833 0.19924 0.01955 0.21795 1.17439 0.81416 0.75455 0.51265 0.91834 0.92736 0.76934 0.01897 0.04829 0.24722 1.17440 0.81419 0.76649 0.49830 0.89660 0.92031 0.77016 0.15925 0.16125 0.22758 1.17438 0.81431 0.74773 0.68700 0.92735 0.83865 0.85884 0.18905 0.13595 0.14819 1.17435 0.81430 0.74828 0.68610 0.85185 0.83582 0.94630 0.14635 0.14971 0.18012 0.51344 0.29718 0.51332 0.29584 0.51349 0.29473 0.51339 0.29332 0.51334 0.30695 0.51211 0.27196 0.51255 0.27949 0.51257 0.27277 0.51436 0.30935 0.51584 0.28015 0.51390 0.28071 0.51351 0.28142 0.50643 0.26139 0.51812 0.27898 0.48186 0.17970 0.51054 0.28443 0.50953 0.25273 0.51000 0.29417 0.50978 0.27775 0.51249 0.26273 0.50955 0.29099 0.51639 0.22599 0.51182 0.21157 0.51433 0.26174 0.51762 0.24557 0.51477 0.26043 0.51282 0.27942 0.50992 0.23584 0.51155 0.26249 0.51240 0.26979 0.51307 0.24417 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284936 -0.271556 -0.284207 -0.404851 -0.055373 -0.368300 -0.359502 -0.387494 -0.447565 -0.376957 -0.355663 -0.052292 0.387809 -0.284041 -0.701456 -0.688577 0.453973 -0.560571 -0.045614 0.254302 -0.330180 -0.185277 -0.388544 -0.521439 -0.533167 0.189382 0.190842 0.191783 0.193292 0.179709 0.215933 0.207967 0.214660 0.176286 0.204004 0.205389 0.205070 0.232175 0.202908 0.338447 0.205034 0.237744 0.195821 0.212473 0.224788 0.199461 0.257625 0.276613 0.223930 0.236815 0.224797 0.207763 0.254247 0.225959 0.217807 0.242756 0.00000 -1.11526948e+00 6.88685612e-01 5.80186649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8347 1.7505 1.4747 3.6434 -151.2861 -137.7726 -154.6657 6.7924 2.8502 -0.2004 -3.3779 10.1355 -6.7576 6.7924 2.8502 -0.2004 81.7097 25.5208 -35.6805 108.4195 -40.2404 100.4659 30.5137 7.6944 -10.2510 -21.7765 -27086.7996 -2465.9991 -454.0958 53.6177 -109.5333 -157.1015 173.3315 -310.7890 281.3602 -4939.9104 -4846.5197 -535.2286 272.0806 -83.9043 -45.8610 0 -1093.946108 3.763E-9 7.799E-6 -2.5114206,7.5355195,-5.0240988,5.0499879,2.1190423,-0.1489953 C01 [X(C20H31N3O2)] -1.1152695 0.6886856 0.5801866 @ 0.000013254 0.000001744 -0.000022833 -0.000001465 -0.000016056 -0.000011600 -0.000004163 -0.000031065 0.000023878 0.000008640 0.000002845 0.000004723 0.000002223 0.000004828 -0.000007883 -0.000005822 0.000007121 0.000005662 0.000003399 -0.000003173 -0.000002827 0.000008261 -0.000005518 0.000000347 -0.000001538 0.000006506 0.000006992 -0.000023443 0.000032548 -0.000004814 -0.000008990 0.000004280 -0.000004101 0.000030157 0.000019047 -0.000000101 -0.000002182 0.000002495 -0.000019126 -0.000004789 -0.000010437 0.000020750 0.000011234 -0.000010596 0.000000863 -0.000008241 0.000003470 0.000002885 0.000005888 0.000003987 -0.000002389 -0.000003409 -0.000002862 -0.000001309 -0.000017812 -0.000011969 0.000011315 0.000009228 0.000020583 0.000007364 0.000000221 0.000001220 -0.000004409 -0.000004130 -0.000003282 0.000001458 0.000004657 -0.000009012 -0.000011995 -0.000001861 0.000001699 0.000018113 0.000000875 -0.000000824 0.000010995 -0.000000299 0.000002302 0.000000300 0.000000180 -0.000003607 -0.000003498 0.000002266 0.000000717 -0.000000792 -0.000002344 0.000001206 -0.000000059 -0.000001613 -0.000000502 -0.000000126 0.000000982 0.000001099 -0.000003174 -0.000000224 -0.000002623 -0.000000275 0.000001931 -0.000000566 -0.000002760 -0.000000391 -0.000003341 0.000003067 0.000003738 -0.000000876 -0.000002410 -0.000001139 0.000004332 -0.000000215 0.000000818 -0.000006721 -0.000000367 0.000000509 -0.000003872 -0.000014571 -0.000007043 -0.000002689 -0.000001992 -0.000002138 -0.000001843 0.000003826 0.000002130 0.000001527 0.000002888 -0.000003234 0.000005624 0.000000701 -0.000005790 0.000006131 0.000000716 -0.000000430 0.000001813 -0.000001220 0.000003029 0.000000603 -0.000001773 -0.000000047 -0.000005055 0.000001697 -0.000000946 0.000001102 0.000000807 -0.000000332 -0.000002069 -0.000000917 0.000000249 -0.000000087 -0.000001753 -0.000001393 0.000000568 0.000002735 -0.000001153 0.000001544 -0.000000793 0.000002164 -0.000003242 -0.000001973 0.000001316 0.000000960 -0.000001615 0.000000095 0.000004815 -0.000001107 -0.000000568 -0.000003680 0.000000861 -0.000000514 -0.000001149 0.000001835 314.2328999999998 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224520 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H31N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18735.inp" -scrdir="/scratch/" chk=000224520-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 000224520 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000269 0.000053 0.080995 0.023072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.295780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.2747194938 312 724 312 94 94 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 56 56 56 1.00e+00 60 F C20H31N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:15,16,25,24,6,7,8,9,22,21,10,11,23,18,12,17,13,20,14,19,3,4,5,2,1/E:(1,2)/CRV:9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:56OONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8;s4s9;s3;s4;s5s13;s12;s12;s14;s13;s1s17;s2s18s19;s17;s21;s5s22;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s15;s15;s15;s16;s16;s16;s18;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4683102 0.0482245 0.0440570 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= 22578 NPrTT= 113193 LenC2= 15318 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.51D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 283 283 284 284 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1093.51979080341 -1093.67942124800 -0.159630444593 -1093.92419697341 -0.244775725412 -1093.92021540162 0.003981571795 -1093.94156566847 -0.021350266852 -1093.94609475856 -0.004529090089 -1093.94630657950 -0.000211820939 -1093.94632301519 -0.000016435692 -1093.94632746041 -0.000004445219 -1093.94613531359 0.000192146819 -1093.94614030725 -0.000004993661 -1093.94613927224 0.000001035010 -1093.94614051151 -0.000001239265 -1093.94614053972 -0.000000028210 -1093.94614054055 -0.000000000831 -1093.94614054060 -0.000000000057 -1093.94614054064 -0.000000000041 -1093.94614054 17 1.088403136431e+03 -6.569246691368e+03 2.375622694903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 939524096 MDV= 939323431 LenX= 939323431 LenY= 939225646 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523220 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= 560000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 7.04D+02 1.81D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.93D+02 3.63D+00. 168 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.19D+00 8.95D-02. 167 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 7.10D-04 1.51D-03. 87 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 5.82D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.82D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.80D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 767 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.001 -7.538 299.425 -5.266 -1.259 151.227 560.636 -4.250 588.254 -4.461 -3.681 255.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6592S Sat Dec 2 08:56:15 2017 -18.79162 -18.76407 -14.00070 -13.99279 -13.97006 -9.96064 -9.95169 -9.94147 -9.93749 -9.93136 -9.92900 -9.92572 -9.92494 -9.92346 -9.91277 -9.91237 -9.90740 -9.90451 -9.90019 -9.89674 -9.89642 -9.89279 -9.88842 -9.87858 -9.87783 -0.96799 -0.93330 -0.86751 -0.83970 -0.81468 -0.75700 -0.73295 -0.71848 -0.70055 -0.68385 -0.67466 -0.66060 -0.63943 -0.62622 -0.61145 -0.59647 -0.57986 -0.56467 -0.55831 -0.53179 -0.52469 -0.51887 -0.51287 -0.48373 -0.47196 -0.46779 -0.43728 -0.43603 -0.42963 -0.42068 -0.41416 -0.41269 -0.41128 -0.40505 -0.40161 -0.39374 -0.38712 -0.37912 -0.37810 -0.37542 -0.36541 -0.36257 -0.35799 -0.35653 -0.34804 -0.34465 -0.33959 -0.33459 -0.32421 -0.31907 -0.31594 -0.31229 -0.30962 -0.29762 -0.29426 -0.29071 -0.28962 -0.28653 -0.28267 -0.27840 -0.27485 -0.27166 -0.25239 -0.22668 -0.21344 -0.20378 -0.19812 -0.16012 -0.14667 -0.06700 -0.03391 0.00935 0.03271 0.05514 0.06748 0.07089 0.07646 0.08131 0.08512 0.09087 0.09771 0.10211 0.11126 0.11195 0.11799 0.12264 0.12578 0.13023 0.13331 0.13607 0.14038 0.14177 0.15066 0.15175 0.15456 0.15670 0.15962 0.16073 0.16522 0.16964 0.17019 0.17704 0.17986 0.18165 0.18319 0.18503 0.18860 0.19213 0.19628 0.19820 0.20517 0.20893 0.21325 0.21707 0.21892 0.22127 0.22577 0.22826 0.23003 0.23519 0.24059 0.24440 0.24896 0.25408 0.25570 0.26365 0.27036 0.27611 0.27694 0.28181 0.28670 0.29001 0.29220 0.29731 0.29987 0.30147 0.30567 0.31442 0.31579 0.32106 0.32551 0.32795 0.33331 0.33549 0.33889 0.34561 0.34703 0.35072 0.35522 0.36595 0.36777 0.37213 0.38156 0.38395 0.38652 0.39368 0.39838 0.40745 0.41128 0.41209 0.41921 0.42147 0.43290 0.43771 0.44743 0.45194 0.45426 0.46630 0.46815 0.47649 0.48417 0.48813 0.49411 0.49992 0.50817 0.51377 0.52514 0.53084 0.54689 0.56477 0.57850 0.59114 0.59902 0.61502 0.62041 0.62689 0.63609 0.63979 0.66987 0.69650 0.70483 0.71449 0.72405 0.73857 0.74904 0.76761 0.77595 0.78999 0.79530 0.80107 0.82841 0.84983 0.86218 0.87344 0.87867 0.88847 0.90184 0.91484 0.92327 0.93371 0.94360 0.95131 0.95611 0.97168 0.97377 0.98067 0.98457 0.99113 1.00532 1.00773 1.02029 1.03159 1.04082 1.04734 1.04952 1.05463 1.05792 1.07428 1.08604 1.08834 1.10272 1.11136 1.11495 1.12355 1.12713 1.13406 1.13639 1.14319 1.14979 1.15909 1.16610 1.18368 1.19484 1.19575 1.20967 1.22567 1.22755 1.24092 1.25242 1.26668 1.27589 1.30115 1.33860 1.37965 1.38988 1.44763 1.48840 1.52473 1.55916 1.58250 1.75979 1.81745 22.28254 22.47244 22.48779 22.51512 22.52631 22.53864 22.56377 22.56857 22.59921 22.60872 22.63382 22.63474 22.64567 22.65346 22.67858 22.68394 22.70200 22.74312 22.75054 22.81553 31.52557 31.54913 31.57218 41.56487 41.57770 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284935 -0.271543 -0.284280 -0.404897 -0.055201 -0.368240 -0.359443 -0.387457 -0.447672 -0.376968 -0.355591 -0.052139 0.387960 -0.284436 -0.701575 -0.688590 0.454422 -0.560652 -0.045596 0.254085 -0.330351 -0.185204 -0.388649 -0.521349 -0.533153 0.189361 0.190815 0.191769 0.193280 0.179687 0.215923 0.207984 0.214679 0.176293 0.204002 0.205369 0.205033 0.232178 0.202846 0.338456 0.205081 0.237757 0.195875 0.212494 0.224758 0.199459 0.257670 0.276697 0.223918 0.236822 0.224779 0.207740 0.254205 0.225955 0.217790 0.242782 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.284935 -0.271543 -0.052103 -0.066440 -0.055201 0.011936 0.025606 0.008152 -0.025009 0.003327 0.054810 0.150707 0.387960 -0.284436 -0.062862 -0.051878 0.454422 -0.302983 -0.045596 0.254085 -0.053655 0.038714 -0.151827 0.165375 0.153374 0.00000 1.08868161e+00 -5.66247839e-01 7.41041127e-01 3.52001141e+02 -7.53827254e+00 2.99424546e+02 -5.26557206e+00 -1.25867503e+00 1.51227173e+02 -26.0857 -2.4542 -0.0014 0.0010 0.0017 1.2916 11.1374 13.4579 19.4909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0935 12.9487 19.2709 33.4971 44.0058 54.4029 60.1676 74.2007 82.4925 97.4337 100.7379 116.1220 122.4809 127.4760 135.6300 141.9836 154.0646 168.7239 189.1467 198.7655 205.6712 210.0649 225.3849 244.1504 255.2334 277.5273 287.7933 301.0763 326.5138 350.3473 373.6889 408.0536 422.6804 438.4564 440.2319 459.9897 470.8211 486.8040 499.3616 539.5404 594.5401 597.5310 627.9313 643.3730 645.6159 668.9932 683.5490 712.0601 724.7093 748.3735 785.9574 799.0999 815.7261 825.0402 833.0094 857.4731 884.4875 885.8384 906.7985 921.6039 928.4007 936.6048 941.0749 982.9923 995.0087 1002.2204 1014.4258 1017.6401 1040.9694 1052.8278 1072.6941 1077.9197 1080.6973 1091.3967 1105.4093 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